material_id stringlengths 6 42 | formula stringlengths 2 23 ⌀ | formula_refined stringlengths 2 23 ⌀ | spacegroup stringclasses 137
values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_564671_Te1Se4 | Te1 Se4 | Te1 Se4 | P1 | 1 | 0.004868 | 2025-10-25 13:39:26 | 1,064 | 3.408578 | 3.468106 | 5.200469 | 0.059528 | 1.732363 | 1.791891 | 1.791891 | -16.621073 | 0.90017 | 0.898978 | 1.754274 | -16.728523 | 0.079516 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.10765534486595, 0.4111254855049631, 0.3174683887435235], [-2.118337624682263, 3.3833686118304844, -0.4097532634020332], [0.1191080189455259, -0.2021752900926455, 9.013130510643647]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.101737354181905, 0.4136267948855037, 0.3121101405284713], [-2.1141506009258006, 3.3862883919490447, -0.40783671548312145], [0.10990685776482259, -0.20359244982402439, 9.00706318845055]], "pbc": [true, true, true], "a"... | 1.184474 | 1.754274 | [
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0.0... | [
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0.02... | 1 | 1 | 0.644955 | 1.272366 | 0.699621 | 1.330607 | mattergen | chemical_system_energy_above_hull |
mtgn_3503415_In1Sb7Se12 | In1 Sb7 Se12 | In1 Sb7 Se12 | Pm | 6 | 0.001662 | 2025-10-25 08:05:22 | 1,064 | 4.950201 | 5.53415 | 5.11212 | 0.583949 | 0.422029 | 0.16192 | 0.583949 | -78.214405 | 4.34442 | 8.83488 | 6.568126 | -78.903839 | 0.162961 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0287212640053776, -0.0012383581235258, 0.0005013483163419], [0.0029319593038491, 10.47140280453741, -2.439181069181939], [-0.0011651346451118, 0.0467474687720398, 14.396456688475816]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0287212640053776, -0.0012383581235257887, 0.0005013483163418657], [0.002931959303849065, 10.47140280453741, -2.439181069181939], [-0.0011651346451117875, 0.04674746877203982, 14.396456688475816]], "pbc": [true, true, ... | 6.582475 | 8.83488 | [
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0.026... | [
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0.028... | 1 | 1 | 1.301578 | 1.071276 | 1.549582 | 1.379037 | mattergen | mattergen_base |
mtgn_984748_Au2Se4 | Au2 Se4 | Au1 Se2 | P2/m | 10 | -0.003943 | 2025-10-24 23:56:09 | 1,064 | 3.49102 | 4.210623 | 3.501762 | 0.719603 | 0.708862 | 0.010742 | 0.719603 | -16.264147 | 0.20229 | 1.669266 | 3.290644 | -21.077326 | 0.092417 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.728598219523716, 0.0013541182249285, -0.0044713036169018], [-0.0016313569039001, 5.551967186610722, 0.1711250459181292], [0.0087051479390562, -0.0014209865646779, 7.554662456083491]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.728598219523716, 0.001354118224928452, -0.004471303616901811], [-0.0016313569039000527, 5.551967186610722, 0.17112504591812924], [0.008705147939056164, -0.0014209865646779103, 7.554662456083491]], "pbc": [true, true, ... | 1.720733 | 3.290644 | [
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0.05892... | 6 | 6 | 1.052712 | 0.30826 | 1.157187 | 0.432527 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3356739_Se5Br2 | Se5 Br2 | Se5 Br2 | P1 | 1 | 0.009179 | 2025-10-24 23:52:41 | 1,064 | 3.080896 | 3.28849 | 2.979651 | 0.207594 | 0.308839 | 0.101245 | 0.308839 | -22.420104 | 3.050168 | 1.748219 | 3.937692 | -20.350777 | 0.117849 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6933725919339313, 0.0012681072092146, -0.9427904176510397], [-2.1163751047976804, 7.720251770220974, -0.5855150279306774], [-0.0321099675416528, 0.0575342399347202, 7.603455068408085]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6933725919339313, 0.0012681072092146112, -0.9427904176510397], [-2.1163751047976804, 7.720251770220974, -0.5855150279306774], [-0.03210996754165281, 0.05753423993472016, 7.603455068408085]], "pbc": [true, true, true],... | 2.912026 | 3.937692 | [
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0.021... | [
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0.01065829... | 6 | 6 | 1.296443 | 0.51586 | 1.623786 | 0.774971 | mattergen | mattergen_base |
mtgn_3172359_S8I1 | S8 I1 | S8 I1 | P-1 | 2 | 0.006493 | 2025-10-24 23:11:02 | 1,064 | 2.235435 | 1.892843 | 2.020992 | 0.342592 | 0.128149 | 0.214443 | 0.342592 | -34.874964 | 0.742138 | 0.791931 | 0.97227 | -33.641495 | 0.064476 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.421241502630077, -0.4714454529878623, -1.5554460226226425], [-0.7183402095107038, 7.749688052234073, -2.2367258714035483], [-0.8330561319417378, 0.2661704989235515, 8.533947690342762]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.421241502630077, -0.4714454529878623, -1.5554460226226425], [-0.7183402095107038, 7.749688052234073, -2.2367258714035483], [-0.8330561319417378, 0.2661704989235515, 8.533947690342762]], "pbc": [true, true, true], "a":... | 0.835446 | 0.97227 | [
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-0.06... | 6 | 6 | 0.601783 | -0.057729 | 0.538754 | -0.063077 | mattergen | mattergen_base |
mtgn_559972_Te6Mo1W2 | Te6 Mo1 W2 | Te12 Mo2 W4 | Cm | 8 | 0.000156 | 2025-10-25 05:10:23 | 1,064 | 4.400605 | 4.715361 | 4.981985 | 0.314756 | 0.266623 | 0.581379 | 0.581379 | -25.322442 | 3.976748 | 4.548432 | 6.085226 | -56.907726 | 0.177151 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.112658579779566, 0.0847435931827402, 0.82465436264559], [2.8109279106063885, 5.224375838552751, 1.690365171205915], [0.0425490073325007, 0.0084254460359246, 7.914091221659973]], "pbc": [true, true, true], "a": 6.16861... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.112658579779566, 0.08474359318274019, 0.82465436264559], [2.8109279106063885, 5.224375838552751, 1.690365171205915], [0.04254900733250066, 0.008425446035924627, 7.914091221659973]], "pbc": [true, true, true], "a": 6.1... | 4.870135 | 6.085226 | [
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0.13663659... | 6 | 6 | 0.460784 | 0.466137 | 0.812021 | 2.166468 | mattergen | chemical_system_energy_above_hull |
mtgn_3688946_Sb5Se7 | Sb5 Se7 | Sb5 Se7 | P2/m | 10 | 0.004311 | 2025-10-25 07:12:39 | 1,064 | 3.743583 | 3.644943 | 3.837678 | 0.098639 | 0.192734 | 0.094095 | 0.192734 | -47.458442 | 7.389432 | 6.667182 | 5.16991 | -47.597038 | 0.138465 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.058314265303868, -0.0039986070589605, 0.0009443845225467], [0.0185045935187637, 9.470067321978064, -3.904312802365295], [-0.0026063118539865, -0.0046367073677443, 10.337389994370282]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.058314265303868, -0.003998607058960518, 0.0009443845225467219], [0.018504593518763716, 9.470067321978064, -3.904312802365295], [-0.0026063118539864888, -0.004636707367744304, 10.337389994370282]], "pbc": [true, true, ... | 6.408841 | 7.389432 | [
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0.04076810... | 1 | 1 | 1.432321 | 1.573065 | 1.809681 | 1.883389 | mattergen | mattergen_base |
mtgn_2933263_S4Br2 | S4 Br2 | S4 Br2 | P-1 | 2 | 0.023508 | 2025-10-25 08:13:35 | 1,064 | 1.829445 | 2.653212 | 2.614574 | 0.823767 | 0.038638 | 0.785129 | 0.823767 | -21.159541 | 1.505347 | 2.887029 | 3.05457 | -18.888466 | 0.14041 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.825777008021515, 0.119654112781619, 1.626237531092634], [1.7072239016051463, 6.297869683144318, 1.4242010724645289], [0.0133731733825225, -0.0798465975007456, 6.612116345516016]], "pbc": [true, true, true], "a": 5.093... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.825345110411267, 0.12018820518889906, 1.6266621093878182], [1.7078998648828665, 6.299012171647015, 1.4240979090772967], [0.013392064240378839, -0.08035246969222037, 6.613794025652542]], "pbc": [true, true, true], "a":... | 2.482315 | 3.05457 | [
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-0.052561... | 6 | 6 | 0.571806 | 0.004902 | 0.589975 | 0.006001 | mattergen | mattergen_base |
mtgn_567081_Te2Se6 | Te2 Se6 | Te2 Se6 | P2_1/m | 11 | 0.00175 | 2025-10-24 23:40:58 | 1,064 | 5.408513 | 5.209124 | 6.212734 | 0.199389 | 1.003609 | 0.804221 | 1.003609 | -23.679768 | 7.180579 | 4.359802 | 5.471979 | -26.782499 | 0.104915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8853529388486314, -0.0013774022237459, 0.0043779792035749], [0.0040034182195641, 6.908469902364345, -1.2466765029850286], [-0.0129856561470388, 0.0106266700953947, 10.014623234055488]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8853529388486314, -0.0013774022237459267, 0.004377979203574857], [0.004003418219564143, 6.908469902364345, -1.2466765029850286], [-0.012985656147038822, 0.010626670095394678, 10.014623234055488]], "pbc": [true, true, ... | 5.670787 | 7.180579 | [
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0.... | 1 | 6 | 0.825598 | 1.267809 | 1.578558 | 1.032569 | mattergen | chemical_system_energy_above_hull |
mtgn_1034071_Te3As5 | Te3 As5 | Te3 As5 | P2/m | 10 | 0.00553 | 2025-10-27 11:01:14 | 1,064 | 2.441302 | 1.973004 | 2.095562 | 0.468298 | 0.122558 | 0.34574 | 0.468298 | -22.5537 | 8.256086 | 4.391679 | 4.33039 | -32.369087 | 0.098521 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0175851712307, 0.0017451569518345, 0.0016760461599346], [-0.0020170460789585, 5.786062314274167, -1.3838965553752813], [-0.0037412919067884, -0.2413132281157768, 9.124599724467991]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0175851712307, 0.0017451569518344544, 0.001676046159934563], [-0.002017046078958479, 5.786062314274167, -1.3838965553752813], [-0.003741291906788409, -0.24131322811577682, 9.124599724467991]], "pbc": [true, true, true... | 5.659385 | 8.256086 | [
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0.096167... | 6 | 6 | 2.141455 | 1.489826 | 2.242739 | 1.717212 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1042279_Sb6Se10 | Sb6 Se10 | Sb6 Se10 | Pm | 6 | 0.006126 | 2025-10-25 05:23:04 | 1,064 | 4.456515 | 5.912301 | 5.614123 | 1.455786 | 0.298177 | 1.157608 | 1.455786 | -63.271671 | 6.40183 | 6.345085 | 6.859219 | -62.069328 | 0.122445 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.073279538101134, 0.0017935856757536, -0.0048397707271475], [-0.0034476573109962, 8.070826030790272, 0.2577748266107456], [0.0174204673558222, 0.2240202868625325, 14.903710194393884]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.073279538101134, 0.0017935856757535723, -0.004839770727147524], [-0.003447657310996228, 8.070826030790272, 0.2577748266107456], [0.017420467355822207, 0.22402028686253253, 14.903710194393884]], "pbc": [true, true, tru... | 6.535378 | 6.859219 | [
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0.03834... | 1 | 1 | 1.272815 | 1.167212 | 1.565519 | 1.514012 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1068882_Sb9Se7 | Sb9 Se7 | Sb9 Se7 | Pm | 6 | null | 2025-10-25 04:36:59 | 1,064 | 6.369861 | 6.461148 | 5.837902 | 0.091287 | 0.623247 | 0.53196 | 0.623247 | -64.737715 | 8.308305 | 7.9044 | 6.209372 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.135520383195684, -0.0154897778353813, 0.0059876737180711], [0.0333804339914124, 8.820317742692373, -0.6351120030129284], [-0.0297401334322487, -1.0746424655745852, 12.98912103061766]], "pbc": [true, true, true], "a": ... | null | 7.474025 | 8.308305 | null | [
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0.042364945308... | null | 1 | null | null | 2.143365 | 3.532891 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_566814_Te1S5 | Te1 S5 | Te1 S5 | P1 | 1 | 0.008362 | 2025-10-24 19:49:39 | 1,064 | 2.023508 | 2.43318 | 2.792712 | 0.409672 | 0.359533 | 0.769205 | 0.769205 | -23.387714 | 0.009167 | 0.01907 | 0.033802 | -23.161348 | 0.045485 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.372324420988832, -0.0316416606024716, -1.0543552387814574], [-2.3211298351584797, 5.69184931414333, -1.0897526142831293], [-0.0333968735171966, 0.0025048745691977, 7.052414055655215]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.372324420988832, -0.031641660602471554, -1.0543552387814574], [-2.3211298351584797, 5.69184931414333, -1.0897526142831293], [-0.03339687351719655, 0.0025048745691977244, 7.052414055655215]], "pbc": [true, true, true],... | 0.02068 | 0.033802 | [
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-0.03619... | 6 | 6 | 0.693171 | 0.061426 | 0.715891 | 0.063557 | mattergen | chemical_system_energy_above_hull |
mtgn_565979_Te2S2 | Te2 S2 | Te4 S4 | C2/m | 12 | 0.032487 | 2025-10-25 07:37:53 | 1,064 | 3.767975 | 4.838914 | 5.716838 | 1.070939 | 0.877924 | 1.948863 | 1.948863 | -11.417969 | 2.556997 | 2.460221 | 5.559428 | -13.782234 | 0.13879 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.13621022305412, 0.9349829690220454, 0.6450938603155787], [3.231356664323762, 4.132589408078522, 0.639600756534697], [-0.7021321951563854, -0.4452044767463389, 7.923005663882586]], "pbc": [true, true, true], "a": 5.260... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.13621022305412, 0.9349829690220454, 0.6450938603155787], [3.231356664323762, 4.132589408078522, 0.639600756534697], [-0.7021321951563854, -0.4452044767463389, 7.923005663882586]], "pbc": [true, true, true], "a": 5.260... | 3.525549 | 5.559428 | [
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0.04797838... | 6 | 6 | 1.218428 | 0.9431 | 1.215312 | 0.826335 | mattergen | chemical_system_energy_above_hull |
mtgn_3063300_Ti6Be1S2 | Ti6 Be1 S2 | Ti6 Be1 S2 | P-62m | 189 | 0.004163 | 2025-10-27 10:56:15 | 1,064 | 5.472036 | 5.487291 | 5.486966 | 0.015255 | 0.000326 | 0.01493 | 0.015255 | -65.653808 | 4.311969 | 5.694485 | 5.694532 | -65.830421 | 0.03911 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4173081597709265, -0.0001363341117994, -4.82999185059e-05], [0.0002210988720873, 5.721427913466305, -3.3063003640063173], [0.0001639011339841, 0.0025142106887601, 6.608175328219921]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4173081597709265, -0.00013633411179939776, -4.829991850587855e-05], [0.00022109887208729106, 5.721427913466305, -3.3063003640063173], [0.0001639011339841433, 0.002514210688760105, 6.608175328219921]], "pbc": [true, tr... | 5.233662 | 5.694532 | [
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-0.0075446141... | 6 | 6 | 0.333505 | 1.395511 | 0.332731 | 1.385791 | mattergen | mattergen_base |
mtgn_1041240_Sb4Te2Se6 | Sb4 Te2 Se6 | Sb4 Te2 Se6 | Pm | 6 | 0.00322 | 2025-10-25 09:35:02 | 1,064 | 3.397001 | 3.498733 | 5.893516 | 0.101732 | 2.394783 | 2.496516 | 2.496516 | -47.223003 | 7.538356 | 6.851323 | 4.127061 | -45.839149 | 0.098422 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.130182994951159, 0.000155094203875, 0.0007286206895709], [8.73871524872e-05, 8.43733223048554, -3.2336824302162177], [-0.0018244601646366, -0.1752583684335167, 11.222190690172946]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.130182994951159, 0.00015509420387495345, 0.0007286206895709414], [8.738715248715299e-05, 8.43733223048554, -3.2336824302162177], [-0.0018244601646366244, -0.17525836843351672, 11.222190690172946]], "pbc": [true, true,... | 6.172247 | 7.538356 | [
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0.04869... | 1 | 1 | 1.140535 | 1.297276 | 1.824986 | 1.726635 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1040001_Sb6Se8 | Sb6 Se8 | Sb6 Se8 | Pm | 6 | 0.007295 | 2025-10-25 01:57:34 | 1,064 | 5.26721 | 4.812041 | 5.509292 | 0.455169 | 0.697251 | 0.242082 | 0.697251 | -55.138259 | 7.239648 | 7.074846 | 7.387882 | -54.849495 | 0.113866 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0742986975046795, 0.0017343939678851, 0.0003955865100732], [-0.0017485022153389, 8.406678114926295, -1.561354566336171], [-0.0023775838223563, -0.0426441567551492, 12.132100475690896]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0742986975046795, 0.00173439396788515, 0.0003955865100732146], [-0.0017485022153388684, 8.406678114926295, -1.561354566336171], [-0.002377583822356291, -0.042644156755149196, 12.132100475690896]], "pbc": [true, true, ... | 7.234125 | 7.387882 | [
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0.03895620... | 1 | 1 | 1.38452 | 1.639367 | 1.668059 | 2.109081 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_577027_Te3Se5 | Te3 Se5 | Te3 Se5 | Pm | 6 | 0.002479 | 2025-10-25 00:16:23 | 1,064 | 5.938844 | 6.785831 | 5.82877 | 0.846987 | 0.957061 | 0.110074 | 0.957061 | -23.848224 | 6.249221 | 4.623494 | 4.408555 | -26.529139 | 0.082506 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9757350978725072, -0.000667138488623, -0.0009660459013704], [0.0037357303702595, 9.901963411670819, -1.2079628604442711], [0.0011195802743721, -0.1044375172269457, 7.034513884862286]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9757350978725072, -0.0006671384886229563, -0.0009660459013704025], [0.003735730370259453, 9.901963411670819, -1.2079628604442711], [0.0011195802743721353, -0.10443751722694566, 7.034513884862286]], "pbc": [true, true,... | 5.093757 | 6.249221 | [
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0.05411... | 6 | 1 | 0.841193 | 1.527792 | 1.470385 | 1.275566 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_745124_Sb3Se4 | Sb3 Se4 | Sb3 Se4 | Pm | 6 | 0.010635 | 2025-10-25 06:34:40 | 1,064 | 4.511756 | 3.660864 | 5.415541 | 0.850892 | 1.754677 | 0.903785 | 1.754677 | -27.854045 | 7.152226 | 6.743873 | 5.909474 | -27.618513 | 0.110974 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.121166114111828, 0.0003772746915053, -0.0026032351681354], [0.0004255236133594, 6.007199125075708, 0.4510524998400498], [0.0042279732400679, 0.2454504579929325, 8.425254772213336]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.121166114111828, 0.00037727469150530065, -0.002603235168135373], [0.00042552361335938333, 6.007199125075708, 0.4510524998400498], [0.004227973240067869, 0.24545045799293252, 8.425254772213336]], "pbc": [true, true, tr... | 6.601858 | 7.152226 | [
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0.0430931... | 1 | 1 | 1.591697 | 1.793144 | 1.653903 | 2.140358 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_561729_Te1S7 | Te1 S7 | Te1 S7 | P1 | 1 | 0.012599 | 2025-10-25 03:14:21 | 1,064 | 2.324603 | 3.349243 | 2.056385 | 1.024639 | 1.292858 | 0.268218 | 1.292858 | -31.098462 | 0.021939 | 0.0723 | 0.010966 | -30.811716 | 0.024712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.998649871979271, 0.0501323375967821, 0.1978512259541886], [1.471202900659615, 5.795997631605463, 0.1440298709319177], [-0.0773806437870836, -0.0826205863751037, 9.273424854684944]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.998649871979271, 0.05013233759678205, 0.19785122595418855], [1.471202900659615, 5.795997631605463, 0.14402987093191774], [-0.07738064378708355, -0.08262058637510372, 9.273424854684944]], "pbc": [true, true, true], "a"... | 0.035068 | 0.0723 | [
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-0.0433528... | 6 | 6 | 0.692411 | 0.045394 | 0.705019 | 0.046994 | mattergen | chemical_system_energy_above_hull |
mtgn_1331557_S6Br2 | S6 Br2 | S12 Br4 | C2/m | 12 | 0.000533 | 2025-10-24 20:33:56 | 1,064 | 2.255137 | 2.51318 | 2.521733 | 0.258043 | 0.008553 | 0.266597 | 0.266597 | -31.090248 | 0.288342 | 0.221074 | 0.238407 | -27.856339 | 0.114869 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.603727865120009, 0.1928677601784729, 0.4409866363166854], [0.5202192399024396, 7.157313134128657, 0.7621938212446874], [0.248494627816486, -0.0035575147615752, 7.220281268189001]], "pbc": [true, true, true], "a": 5.62... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.603727865120009, 0.19286776017847293, 0.4409866363166854], [0.5202192399024396, 7.157313134128657, 0.7621938212446874], [0.24849462781648599, -0.00355751476157521, 7.220281268189001]], "pbc": [true, true, true], "a": ... | 0.249275 | 0.288342 | [
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-0.03772... | 6 | 6 | 0.558195 | -0.031667 | 0.463788 | 0.010501 | mattergen | chemical_system |
mtgn_1042775_Se3Br1 | Se3 Br1 | Se3 Br1 | P1 | 1 | 0.007195 | 2025-10-24 17:09:52 | 1,064 | 2.992176 | 3.949504 | 3.404879 | 0.957327 | 0.544624 | 0.412703 | 0.957327 | -12.684828 | 0.528127 | 0.878566 | 2.989298 | -11.986635 | 0.035141 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.04973736011323, 0.1643820280237429, -0.3679279054792841], [-0.390138568820921, 4.777112910163834, -1.087429080319275], [0.1036725858241592, 0.1959490093324393, 5.638873390669598]], "pbc": [true, true, true], "a": 5.06... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.04973736011323, 0.16438202802374285, -0.3679279054792841], [-0.390138568820921, 4.777112910163834, -1.087429080319275], [0.10367258582415924, 0.19594900933243933, 5.638873390669598]], "pbc": [true, true, true], "a": 5... | 1.465331 | 2.989298 | [
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0.029... | 1 | 1 | 0.595934 | 0.404611 | 0.68379 | 0.398327 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3419165_S6Br2 | S6 Br2 | S12 Br4 | C2/m | 12 | 0.011182 | 2025-10-25 01:19:39 | 1,064 | 1.653451 | 1.660495 | 1.560176 | 0.007044 | 0.100319 | 0.093275 | 0.100319 | -26.99909 | 3.282316 | 2.460923 | 2.545162 | -27.174807 | 0.027456 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.778543795921886, -0.0204681727479269, 0.0429256559914649], [0.0716131543249658, 6.015489582105823, 3.476711283321568], [-0.0190084296665376, -0.0343548305156689, 7.01810880150615]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.778543795921886, -0.020468172747926873, 0.04292565599146488], [0.07161315432496576, 6.015489582105823, 3.476711283321568], [-0.019008429666537607, -0.03435483051566891, 7.01810880150615]], "pbc": [true, true, true], "... | 2.7628 | 3.282316 | [
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-0.01571650... | 6 | 6 | 0.858976 | 0.052753 | 0.884349 | 0.062638 | mattergen | mattergen_base |
mtgn_561294_Te4S4 | Te4 S4 | Te4 S4 | P2_1/m | 11 | 0.009029 | 2025-10-25 16:22:26 | 1,064 | 3.12381 | 2.612392 | 4.947354 | 0.511419 | 2.334962 | 1.823544 | 2.334962 | -23.818983 | 4.589683 | 2.020715 | 3.378493 | -28.026209 | 0.181155 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.860305066876685, 0.0032869823605188, -0.0022206540336534], [-0.0129919826319113, 7.49881382317791, -3.2386355071757063], [0.0092130048003492, -0.1788736193687959, 10.322800825388418]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.860305066876685, 0.003286982360518787, -0.0022206540336534176], [-0.012991982631911309, 7.49881382317791, -3.2386355071757063], [0.009213004800349223, -0.17887361936879595, 10.322800825388418]], "pbc": [true, true, tr... | 3.32963 | 4.589683 | [
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0.0477922... | 6 | 6 | 1.107088 | 0.858989 | 1.102233 | 0.612202 | mattergen | chemical_system_energy_above_hull |
mtgn_562780_Te2S2 | Te2 S2 | Te4 S4 | I4/mmm | 139 | 0.034297 | 2025-10-25 08:28:10 | 1,064 | 3.850785 | 3.78232 | 2.126996 | 0.068466 | 1.655324 | 1.72379 | 1.72379 | -10.022044 | 6.045027 | 6.100807 | 5.960144 | -13.753271 | 0.006035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.778140252834566, -1.39526312171e-05, -1.091111854390737], [-0.313710868476365, 3.768852231074716, -1.0863444322624105], [0.0471439972072723, 0.0518401745995553, 7.228588547541596]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.778140252834566, -1.395263121714211e-05, -1.091111854390737], [-0.31371086847636503, 3.768852231074716, -1.0863444322624105], [0.04714399720727227, 0.05184017459955526, 7.228588547541596]], "pbc": [true, true, true], ... | 6.035326 | 6.100807 | [
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0.0207899... | 6 | 6 | 2.146143 | 1.221316 | 2.166256 | 1.211226 | mattergen | chemical_system_energy_above_hull |
mtgn_3055256_Ti6O3 | Ti6 O3 | Ti6 O3 | P-31m | 162 | -0.004158 | 2025-10-24 14:17:09 | 1,064 | 6.046889 | 5.874653 | 5.884472 | 0.172237 | 0.00982 | 0.162417 | 0.172237 | -53.157638 | 6.793171 | 6.193532 | 6.188992 | -78.549683 | 0.036757 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.811468962776685, 0.000818183321865, -0.0012824456651719], [-0.000802813816065, 4.467720791972212, -2.586954043444291], [0.0005591067856911, 0.0070562269237891, 5.162548384991021]], "pbc": [true, true, true], "a": 4.81... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.811468962776685, 0.0008181833218649914, -0.0012824456651719309], [-0.0008028138160650023, 4.467720791972212, -2.586954043444291], [0.000559106785691062, 0.007056226923789071, 5.162548384991021]], "pbc": [true, true, t... | 6.391898 | 6.793171 | [
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mtgn_559448_Te1S9 | Te1 S9 | Te1 S9 | P1 | 1 | 0.006221 | 2025-10-25 02:45:32 | 1,064 | 2.013383 | 2.625978 | 2.617042 | 0.612595 | 0.008936 | 0.603659 | 0.612595 | -39.616603 | 0.010554 | 0.031017 | 0.028448 | -39.151615 | 0.058657 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.262410197281477, 0.066753401032081, -0.0204340439593934], [-2.1973440482597386, 6.257646877965895, -1.9014031249416539], [0.0234647503505649, 0.0365070320671134, 10.501814775576143]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.262410197281477, 0.06675340103208101, -0.020434043959393428], [-2.1973440482597386, 6.257646877965895, -1.9014031249416539], [0.023464750350564875, 0.03650703206711345, 10.501814775576143]], "pbc": [true, true, true],... | 0.02334 | 0.031017 | [
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-0.050850... | 6 | 6 | 0.679003 | 0.027133 | 0.703702 | 0.030512 | mattergen | chemical_system_energy_above_hull |
mtgn_3586803_Ti6Se4 | Ti6 Se4 | Ti6 Se4 | P2_1/m | 11 | 0.006665 | 2025-10-27 11:13:45 | 1,064 | 3.466013 | 3.817388 | 3.500856 | 0.351375 | 0.316532 | 0.034842 | 0.351375 | -76.610343 | 4.259736 | 5.286573 | 4.299906 | -70.276665 | 0.201127 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4777672770312376, -0.0007898537710871, 0.0017346964833145], [0.0014472640036321, 6.5604532212753615, -0.2643074240297431], [-0.0021224510650357, 0.0326250509813647, 7.679119784009233]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4777672770312376, -0.0007898537710870725, 0.001734696483314544], [0.001447264003632132, 6.5604532212753615, -0.2643074240297431], [-0.0021224510650356713, 0.032625050981364666, 7.679119784009233]], "pbc": [true, true,... | 4.615405 | 5.286573 | [
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0.023700722... | 6 | 6 | 0.377064 | 1.663049 | 0.533359 | 1.62549 | mattergen | mattergen_base |
mtgn_1047711_Sb8Se10 | Sb8 Se10 | Sb8 Se10 | P2_1/m | 11 | 0.001399 | 2025-10-25 10:24:53 | 1,064 | 5.18317 | 5.821178 | 5.152266 | 0.638009 | 0.668912 | 0.030903 | 0.668912 | -71.649127 | 6.584098 | 6.297557 | 7.377957 | -71.948753 | 0.127099 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1182240438322735, 0.0016933623076901, -0.0013795388227086], [-0.0032685271744068, 10.03093250619389, -0.5498817863692677], [0.0049969029099707, 0.0295280417523166, 13.356992938707618]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1182240438322735, 0.0016933623076900502, -0.0013795388227086233], [-0.003268527174406836, 10.03093250619389, -0.5498817863692677], [0.004996902909970653, 0.029528041752316565, 13.356992938707618]], "pbc": [true, true,... | 6.753204 | 7.377957 | [
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0.037849... | 1 | 1 | 1.396944 | 1.676231 | 1.874733 | 2.149276 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1041446_Sb4Se6 | Sb4 Se6 | Sb6 Se9 | R3m | 160 | 0.001535 | 2025-10-25 06:10:09 | 1,064 | 4.39065 | 3.542391 | 3.810114 | 0.848259 | 0.267723 | 0.580536 | 0.848259 | -39.839045 | 4.309897 | 6.104182 | 8.786994 | -40.003021 | 0.128411 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.069956490771609, -0.0006850974440526, 0.0025476769077426], [0.0019194415071328, 6.86621264347903, -1.5265547949500398], [-0.0059850520292955, -0.031663825876416, 10.846034980081107]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.069956490771609, -0.0006850974440525512, 0.002547676907742573], [0.0019194415071328342, 6.86621264347903, -1.5265547949500398], [-0.0059850520292955255, -0.03166382587641599, 10.846034980081107]], "pbc": [true, true, ... | 6.400358 | 8.786994 | [
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0.038326... | 1 | 1 | 1.376443 | 1.31988 | 1.642556 | 1.50382 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1038305_Ag2Sb4Se6 | Ag2 Sb4 Se6 | Ag2 Sb4 Se6 | Cm | 8 | 0.006768 | 2025-10-25 15:59:01 | 1,064 | 4.33619 | 4.46174 | 3.460334 | 0.12555 | 1.001406 | 0.875856 | 1.001406 | -37.710097 | 4.546157 | 5.144786 | 4.864053 | -44.831608 | 0.07291 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.252242417974494, -0.0018905134259168, 0.0022269147677419], [0.0035633444328177, 7.115703520393639, 0.7204176936801937], [-0.0098056015809932, 0.089018941933461, 10.958342107381165]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.252242417974494, -0.001890513425916808, 0.002226914767741888], [0.003563344432817715, 7.115703520393639, 0.7204176936801937], [-0.009805601580993181, 0.08901894193346103, 10.958342107381165]], "pbc": [true, true, true... | 4.851665 | 5.144786 | [
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0.036275... | 1 | 1 | 1.254313 | 1.257826 | 1.455359 | 1.633168 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_559516_Te2S8 | Te2 S8 | Te2 S8 | P2_1/m | 11 | 0.004947 | 2025-10-25 12:54:18 | 1,064 | 3.666312 | 4.165396 | 3.988678 | 0.499083 | 0.176717 | 0.322366 | 0.499083 | -29.415462 | 6.195817 | 3.156315 | 3.615433 | -38.274368 | 0.25103 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7454015911904985, -0.0014726024996015, 0.0092734509360073], [0.015191484186232, 6.491331763619923, -1.010411919493571], [-0.0185865311468182, -0.143563020172445, 9.457839918342538]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7454015911904985, -0.001472602499601473, 0.009273450936007328], [0.015191484186231959, 6.491331763619923, -1.010411919493571], [-0.01858653114681818, -0.14356302017244504, 9.457839918342538]], "pbc": [true, true, true... | 4.322522 | 6.195817 | [
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0.03052980... | 6 | 6 | 0.764169 | 0.108547 | 0.889698 | 0.322512 | mattergen | chemical_system_energy_above_hull |
mtgn_560315_Te2S2 | Te2 S2 | Te4 S4 | C2/m | 12 | 0.021217 | 2025-10-24 20:51:51 | 1,064 | 5.091955 | 7.537476 | 6.053859 | 2.44552 | 1.483617 | 0.961904 | 2.44552 | -11.551219 | 4.774119 | 4.930298 | 3.976645 | -13.962551 | 0.137907 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.504702885616698, -0.0044307556400004, 0.0018017893655802], [-1.7344496986433764, 4.809636516091136, -0.8254235665061364], [-0.0040829306211653, -0.0926195548145837, 6.935135049228999]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.504702885616698, -0.004430755640000362, 0.0018017893655802287], [-1.7344496986433764, 4.809636516091136, -0.8254235665061364], [-0.004082930621165309, -0.09261955481458373, 6.935135049228999]], "pbc": [true, true, tru... | 4.560354 | 4.930298 | [
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0.0225... | 6 | 6 | 1.393642 | 1.17997 | 1.20984 | 0.845301 | mattergen | chemical_system_energy_above_hull |
mtgn_3622345_S11I1 | S11 I1 | S11 I1 | P1 | 1 | 0.004441 | 2025-10-25 07:05:57 | 1,064 | 1.77987 | 3.33732 | 1.688971 | 1.55745 | 1.648348 | 0.090898 | 1.648348 | -47.22882 | 0.053262 | 5.872138 | 0.507469 | -45.761471 | 0.084505 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.59054691391433, -0.1624424247487641, 0.4879371104823498], [0.0362466816775631, 9.050782966132326, 1.6918812825426761], [0.2604099277644075, 0.1438479633172981, 8.998795324396317]], "pbc": [true, true, true], "a": 5.61... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.59054691391433, -0.16244242474876405, 0.4879371104823498], [0.03624668167756306, 9.050782966132326, 1.6918812825426761], [0.26040992776440747, 0.1438479633172981, 8.998795324396317]], "pbc": [true, true, true], "a": 5... | 2.14429 | 5.872138 | [
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-0.0... | 6 | 6 | 0.626427 | -0.051977 | 0.582652 | -0.050256 | mattergen | mattergen_base |
mtgn_560928_Te1S13 | Te1 S13 | Te1 S13 | P1 | 1 | 0.006616 | 2025-10-25 14:47:31 | 1,064 | 2.264943 | 2.196006 | 2.513677 | 0.068937 | 0.317671 | 0.248734 | 0.317671 | -55.02191 | 0.177951 | 0.522631 | 0.248938 | -54.788406 | 0.084999 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.067831838421293, 0.0480533987603239, -0.3524809587255763], [-0.1623957189192357, 7.245081988713275, -0.9476646946154325], [-0.3453485181955109, 0.1387923156001426, 11.213053648353549]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.067831838421293, 0.04805339876032388, -0.35248095872557633], [-0.16239571891923574, 7.245081988713275, -0.9476646946154325], [-0.34534851819551093, 0.1387923156001426, 11.213053648353549]], "pbc": [true, true, true], ... | 0.316507 | 0.522631 | [
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-0.049891... | 6 | 6 | 0.73769 | 0.015712 | 0.734786 | 0.014971 | mattergen | chemical_system_energy_above_hull |
mtgn_3037542_H2S8 | H2 S8 | H2 S8 | P1 | 1 | 0.007001 | 2025-10-25 13:21:32 | 1,064 | 1.086416 | 1.084481 | 1.076522 | 0.001935 | 0.007959 | 0.009894 | 0.009894 | -33.871792 | 0.000138 | 0.000138 | 0.000093 | -39.205811 | 0.171906 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.907690567868375, -1.0883057853872318, -0.6161997864118617], [-5.3221632342108816, 8.747057868782928, -1.770294732783058], [0.5963047866917774, -0.8270927130888098, 8.628017257780845]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.907690567868375, -1.0883057853872318, -0.6161997864118617], [-5.3221632342108816, 8.747057868782928, -1.770294732783058], [0.5963047866917774, -0.8270927130888098, 8.628017257780845]], "pbc": [true, true, true], "a": ... | 0.000123 | 0.000138 | [
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mtgn_564399_Te1S9 | Te1 S9 | Te1 S9 | P1 | 1 | 0.013722 | 2025-10-25 12:14:21 | 1,064 | 2.536499 | 2.537122 | 2.767135 | 0.000624 | 0.230013 | 0.230637 | 0.230637 | -38.819676 | 0.05409 | 0.063162 | 0.061146 | -38.401478 | 0.102915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.486054210642113, -1.5276138881918027, -1.9900635525943173], [-4.497631636375711, 8.949341924638105, -2.872035316636814], [-0.323515821862585, -0.1133499394875486, 7.7127453929123675]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.486054210642113, -1.5276138881918027, -1.9900635525943173], [-4.497631636375711, 8.949341924638105, -2.872035316636814], [-0.32351582186258504, -0.11334993948754857, 7.7127453929123675]], "pbc": [true, true, true], "a... | 0.059466 | 0.063162 | [
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mtgn_1065668_Sb7Se7 | Sb7 Se7 | Sb7 Se7 | Pm | 6 | 0.002939 | 2025-10-25 09:01:17 | 1,064 | 4.893353 | 5.219248 | 4.701603 | 0.325895 | 0.517646 | 0.19175 | 0.517646 | -56.01614 | 6.351606 | 6.997703 | 8.474855 | -55.8536 | 0.111585 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.154286525138436, -0.012172084034146, 0.0019059435118881], [0.01848614365193, 7.331138317527371, 1.432242137818235], [-0.0082262238256893, -0.0920292169448127, 14.268476316428469]], "pbc": [true, true, true], "a": 4.15... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.154286525138436, -0.012172084034145951, 0.0019059435118881215], [0.018486143651929954, 7.331138317527371, 1.432242137818235], [-0.008226223825689284, -0.09202921694481268, 14.268476316428469]], "pbc": [true, true, tru... | 7.274721 | 8.474855 | [
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0.0431611... | 1 | 1 | 1.765929 | 2.612443 | 2.124024 | 2.708612 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3478946_Tl2Co1S1F1 | Tl2 Co1 S1 F1 | Tl2 Co1 S1 F1 | P3m1 | 156 | null | 2025-10-27 10:37:52 | 1,064 | 4.331804 | 4.332422 | 3.895835 | 0.000618 | 0.436588 | 0.435969 | 0.436588 | -13.521914 | 2.151494 | 2.151925 | 1.423456 | -21.252625 | 0.17356 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6638969842388587, -0.0002199325760886, -0.0027038325914783], [-1.8321672048964408, 3.173098603579559, 0.0022591413959581], [-0.0097107754555012, -0.0028443607675205, 11.41284606133422]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6638969842388587, -0.00021993257608861694, -0.002703832591478258], [-1.8321672048964408, 3.173098603579559, 0.0022591413959581414], [-0.009710775455501223, -0.0028443607675204983, 11.41284606133422]], "pbc": [true, tr... | 1.908959 | 2.151925 | [
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-0... | 6 | 6 | 0.120707 | 0.061775 | 0.110822 | 0.065737 | mattergen | mattergen_base |
mtgn_1046919_Mo3S5F1 | Mo3 S5 F1 | Mo3 S5 F1 | P3m1 | 156 | null | 2025-10-24 19:27:49 | 1,064 | 5.631983 | 5.624471 | 5.743915 | 0.007512 | 0.119445 | 0.111933 | 0.119445 | -86.663727 | 4.276602 | 4.263023 | 4.29377 | -58.786171 | 0.104385 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2119961412803106, -0.0360376275916391, 0.0190453375063598], [-1.574928913293582, 2.7996440079082916, 0.0131492994898669], [-0.1609453992320979, -0.2462004214262901, 22.049693025702716]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2119961412803106, -0.03603762759163907, 0.019045337506359814], [-1.574928913293582, 2.7996440079082916, 0.013149299489866902], [-0.16094539923209786, -0.24620042142629012, 22.049693025702716]], "pbc": [true, true, tru... | 4.277799 | 4.29377 | [
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0.1273315... | 6 | 6 | 0.455128 | 0.067764 | 0.478944 | 0.058272 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1070113_Sb4Te2Se4 | Sb4 Te2 Se4 | Sb4 Te2 Se4 | P2_1/m | 11 | 0.000878 | 2025-10-25 01:28:24 | 1,064 | 4.268533 | 4.294272 | 5.290663 | 0.025739 | 0.996392 | 1.02213 | 1.02213 | -39.661917 | 5.081582 | 5.925172 | 5.487488 | -38.974426 | 0.101456 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149467506351696, -0.0106558624084161, 0.0102809881439513], [0.0159137136066516, 7.3221559573618515, 0.0664132828770186], [-0.0301208652688694, 0.0184930978543795, 10.578088434484915]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149467506351696, -0.01065586240841607, 0.010280988143951337], [0.015913713606651624, 7.3221559573618515, 0.06641328287701857], [-0.030120865268869392, 0.018493097854379543, 10.578088434484915]], "pbc": [true, true, tr... | 5.498081 | 5.925172 | [
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0.0525855... | 1 | 1 | 1.613602 | 1.728165 | 2.32306 | 1.952544 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1033136_Sb6Se8 | Sb6 Se8 | Sb6 Se8 | Pm | 6 | 0.004246 | 2025-10-25 01:09:04 | 1,064 | 5.048566 | 5.652628 | 4.482587 | 0.604061 | 1.17004 | 0.565979 | 1.17004 | -55.377484 | 4.555164 | 4.653579 | 6.501468 | -55.447056 | 0.1185 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0815669744571235, 0.0006359636651633, -0.0019729604272665], [-0.0024724371433842, 7.690951798385553, -0.5893454584823742], [0.0065127277400343, 0.02297998637808, 14.604938274770404]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0815669744571235, 0.000635963665163303, -0.0019729604272665465], [-0.0024724371433841787, 7.690951798385553, -0.5893454584823742], [0.006512727740034278, 0.02297998637807996, 14.604938274770404]], "pbc": [true, true, ... | 5.236737 | 6.501468 | [
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0.0373793... | 1 | 1 | 1.375037 | 1.781733 | 1.911561 | 1.89262 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1034007_Sb6Te1Se7 | Sb6 Te1 Se7 | Sb6 Te1 Se7 | Pm | 6 | 0.004471 | 2025-10-25 03:32:34 | 1,064 | 4.378914 | 4.270507 | 5.601573 | 0.108407 | 1.331066 | 1.22266 | 1.331066 | -55.398969 | 7.01489 | 7.48047 | 5.825292 | -54.855846 | 0.114497 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2355583035766005, 0.0012629097014477, 0.0008459334644471], [-0.0023623712042527, 8.591775960418309, -0.8006008066203164], [-0.0017237870358415, -0.5252415188596578, 11.784731703958657]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.235972853213231, 0.0012646744260320717, 0.0008510819263061449], [-0.002358399822050645, 8.591376018552907, -0.8079949992424218], [-0.0017070539888483327, -0.5352686828159917, 11.7857026388173]], "pbc": [true, true, tr... | 6.773551 | 7.48047 | [
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0.04784043... | 1 | 1 | 1.539533 | 1.917524 | 1.839118 | 2.288177 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_994182_Te1S2 | Te1 S2 | Te3 S6 | R-3m | 166 | 0.019221 | 2025-10-25 00:06:24 | 1,064 | 4.52537 | 4.653446 | 3.561088 | 0.128077 | 1.092358 | 0.964282 | 1.092358 | -11.117923 | 0.210403 | 0.237824 | 0.180408 | -11.055861 | 0.000796 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6861320108834725, -0.0013212861352938, 0.989779907215219], [1.70835270778112, 3.2627963915263667, 1.0008105887360432], [-0.070487617655148, -0.0420876730701408, 7.609337723274334]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6861320108834725, -0.0013212861352937997, 0.989779907215219], [1.70835270778112, 3.2627963915263667, 1.0008105887360432], [-0.07048761765514801, -0.04208767307014083, 7.609337723274334]], "pbc": [true, true, true], "a... | 0.209545 | 0.237824 | [
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0.03830... | 6 | 6 | 0.697153 | 0.419795 | 0.69794 | 0.417743 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1331772_S3Br1 | S3 Br1 | S3 Br1 | P1 | 1 | 0.025759 | 2025-10-24 17:58:13 | 1,064 | 3.637563 | 3.564704 | 2.854236 | 0.072859 | 0.710469 | 0.783327 | 0.783327 | -14.198681 | 1.639532 | 1.953949 | 1.301715 | -13.533067 | 0.100996 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.393780779995404, -0.3981632580613191, 0.4232225607666025], [1.1343045292931844, 5.291811538731644, 1.531741135752811], [-0.1456279866131351, 0.0884789109525387, 5.237802838562073]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.393780779995404, -0.3981632580613191, 0.4232225607666025], [1.1343045292931844, 5.291811538731644, 1.531741135752811], [-0.14562798661313506, 0.08847891095253867, 5.237802838562073]], "pbc": [true, true, true], "a": 4... | 1.631732 | 1.953949 | [
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mtgn_1375182_Ta3Si4Te8 | Ta3 Si4 Te8 | Ta3 Si4 Te8 | Pm | 6 | null | 2025-10-25 14:14:54 | 1,064 | 4.84616 | 4.655133 | 4.937585 | 0.191027 | 0.282452 | 0.091426 | 0.282452 | -155.669667 | 4.657925 | 4.807542 | 5.035569 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6408236506239318, -0.0024061158610116, 0.0006784859101384], [0.0064199237929737, 8.603752258857655, -0.9000029572985919], [-0.0023795736570024, 0.1487210203110156, 12.683034480449573]], "pbc": [true, true, true], "a":... | null | 4.833679 | 5.035569 | null | [
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0.07359188... | null | 6 | null | null | 0.650467 | 1.032192 | mattergen | chemical_system |
mtgn_986269_Sb7Te3Se10 | Sb7 Te3 Se10 | Sb7 Te3 Se10 | Pm | 6 | 0.002733 | 2025-10-25 02:24:25 | 1,064 | 3.59649 | 3.70162 | 3.633335 | 0.105129 | 0.068285 | 0.036845 | 0.105129 | -80.184306 | 7.940116 | 8.326463 | 8.550107 | -76.59005 | 0.083701 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.124526641855465, -5.97589198649e-05, -0.0037669587261373], [0.0020725195335248, 9.305617570803713, 2.2252017518512304], [0.0110127251895997, 0.4571334077116169, 15.46656725017164]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.124526641855465, -5.9758919864941474e-05, -0.0037669587261372974], [0.002072519533524766, 9.305617570803713, 2.2252017518512304], [0.011012725189599714, 0.45713340771161687, 15.46656725017164]], "pbc": [true, true, tr... | 8.272229 | 8.550107 | [
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0.053165... | 1 | 1 | 1.216577 | 1.431773 | 1.443911 | 1.79915 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1060044_Sb3Te5Mo4 | Sb3 Te5 Mo4 | Sb3 Te5 Mo4 | Pm | 6 | 0.007094 | 2025-10-24 15:56:01 | 1,064 | 4.508126 | 4.765021 | 3.760109 | 0.256895 | 1.004912 | 0.748017 | 1.004912 | -46.020644 | 7.057067 | 6.300161 | 8.851125 | -72.587067 | 0.165764 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5105480356551606, -0.0043103803213724, 0.0025249567259475], [0.0073856899690384, 6.095080949604152, 0.133409165083445], [-0.0098896649019554, 0.1846607974273067, 14.707939851397626]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5105480356551606, -0.004310380321372427, 0.002524956725947483], [0.007385689969038419, 6.095080949604152, 0.13340916508344502], [-0.00988966490195539, 0.18466079742730668, 14.707939851397626]], "pbc": [true, true, tru... | 7.402785 | 8.851125 | [
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0.1313956... | 6 | 6 | 1.319956 | 0.488973 | 1.146285 | 3.157043 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1062978_Sb6Se6 | Sb6 Se6 | Sb6 Se6 | P2_1/m | 11 | null | 2025-10-25 15:13:10 | 1,064 | 1.985381 | 3.310344 | 2.050477 | 1.324963 | 1.259867 | 0.065096 | 1.324963 | -48.572076 | 6.312918 | 9.011358 | 6.503096 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.265440787098429, 0.0021715776720711, -0.0018695623016945], [-0.0030288602806939, 5.99528019224263, -0.3671128087117008], [0.0057736676449465, -0.3507939658172314, 13.512336359878395]], "pbc": [true, true, true], "a": ... | null | 7.275791 | 9.011358 | null | [
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0.0487137... | null | 1 | null | null | 1.972748 | 3.046122 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_566173_Te3S3 | Te3 S3 | Te3 S3 | P4mm | 99 | 0.029787 | 2025-10-25 08:19:58 | 1,064 | 4.158425 | 4.159442 | 7.251903 | 0.001017 | 3.092461 | 3.093478 | 3.093478 | -15.687389 | 3.430145 | 3.429775 | 1.46758 | -20.380707 | 0.087383 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9070617079180057, 0.0005241879355158, -0.0002943935473568], [-0.0005070396085356, 3.906712912410787, -0.0034480816573095], [0.0021559377346731, 0.0066666526183852, 11.309542133953137]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9070617079180057, 0.0005241879355158174, -0.00029439354735683916], [-0.0005070396085356258, 3.906712912410787, -0.003448081657309491], [0.0021559377346731276, 0.006666652618385187, 11.309542133953137]], "pbc": [true, ... | 2.775834 | 3.430145 | [
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0.028393... | 6 | 6 | 1.123898 | 0.892091 | 1.17556 | 0.789645 | mattergen | chemical_system_energy_above_hull |
mtgn_560123_Te1S7 | Te1 S7 | Te1 S7 | P1 | 1 | 0.006819 | 2025-10-24 22:07:36 | 1,064 | 2.210045 | 2.555134 | 2.338374 | 0.345089 | 0.216759 | 0.128329 | 0.345089 | -31.342538 | 0.024479 | 0.03176 | 0.022238 | -31.181637 | 0.097942 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.443211565604547, -0.4956102000371176, 1.5777169439844567], [1.5974416154904258, 8.695173712004149, 1.5915353186775711], [0.2668869696008789, 0.1275838713531559, 6.267255604811804]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.432216691685158, -0.5000218628556297, 1.5725582794258404], [1.5890651322438414, 8.714071056712482, 1.5857209973438797], [0.2631916505489321, 0.12600583711504207, 6.256800243033206]], "pbc": [true, true, true], "a": 5.... | 0.026159 | 0.03176 | [
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-0.052751... | 6 | 6 | 0.700174 | 0.038272 | 0.717518 | 0.041567 | mattergen | chemical_system_energy_above_hull |
mtgn_3268922_Se3N4 | Se3 N4 | Se3 N4 | P1 | 1 | 0.011452 | 2025-10-25 05:48:50 | 1,064 | 3.731818 | 4.220519 | 4.744728 | 0.488702 | 0.524209 | 1.01291 | 1.01291 | -22.460911 | 2.619916 | 2.306292 | 4.238283 | -42.929314 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.772976490278398, 0.2629881127708174, 0.2385457767404073], [1.3430384415746988, 5.808916157237869, 1.0976901023271475], [-0.0612576625148782, 0.8077667487438942, 8.967418279267704]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.772976490278398, 0.2629881127708174, 0.23854577674040728], [1.3430384415746988, 5.808916157237869, 1.0976901023271475], [-0.06125766251487823, 0.8077667487438942, 8.967418279267704]], "pbc": [true, true, true], "a": 3... | 3.054831 | 4.238283 | [
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mtgn_567350_Te1S9 | Te1 S9 | Te1 S9 | P1 | 1 | 0.00504 | 2025-10-25 00:46:44 | 1,064 | 2.072604 | 2.443762 | 2.414104 | 0.371158 | 0.029658 | 0.3415 | 0.371158 | -39.733614 | 0.00924 | 0.019253 | 0.022306 | -39.269688 | 0.063767 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.542018735855601, 0.0075850525227557, 1.0438555800575124], [-2.1210520926330307, 7.5228999201827556, -0.5874152217408918], [0.2745741278393015, -0.0968470886744965, 8.607567439747275]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.542018735855601, 0.007585052522755736, 1.0438555800575124], [-2.1210520926330307, 7.5228999201827556, -0.5874152217408918], [0.2745741278393015, -0.09684708867449651, 8.607567439747275]], "pbc": [true, true, true], "a... | 0.016933 | 0.022306 | [
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-0.05448... | 6 | 6 | 0.677357 | 0.02388 | 0.682735 | 0.025898 | mattergen | chemical_system_energy_above_hull |
mtgn_1038449_Si4Te6 | Si4 Te6 | Si4 Te6 | P2_1/m | 11 | 0.011095 | 2025-10-24 22:54:10 | 1,064 | 4.923137 | 4.169451 | 4.5207 | 0.753686 | 0.351249 | 0.402437 | 0.753686 | -46.510498 | 5.1462 | 4.334492 | 4.741743 | -39.918392 | 0.178704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.91545438599022, -0.0001040274231583, 0.0004884692913456], [0.0004534950692831, 6.858577144186781, -1.4533261725712092], [-0.0020540090261288, 0.0970958714829783, 10.223967793902343]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.91545438599022, -0.00010402742315828692, 0.0004884692913455866], [0.0004534950692831266, 6.858577144186781, -1.4533261725712092], [-0.0020540090261287757, 0.09709587148297827, 10.223967793902343]], "pbc": [true, true,... | 4.740812 | 5.1462 | [
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0.01033195522... | 6 | 6 | 0.369249 | 0.968186 | 0.398169 | 1.85167 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_561657_Te1S5 | Te1 S5 | Te1 S5 | P1 | 1 | 0.02863 | 2025-10-25 13:54:20 | 1,064 | 4.289911 | 4.238293 | 3.063786 | 0.051617 | 1.174508 | 1.226125 | 1.226125 | -22.37541 | 0.883818 | 0.373806 | 0.152263 | -22.4317 | 0.024637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.879624129510436, -0.1222139239331795, 0.2898338543005853], [-0.1093596211315418, 6.634475761885702, 0.1508869325833792], [0.0910372898180676, -0.0974771034691829, 6.514057301510182]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.879624129510436, -0.12221392393317945, 0.28983385430058534], [-0.10935962113154178, 6.634475761885702, 0.15088693258337915], [0.09103728981806765, -0.09747710346918292, 6.514057301510182]], "pbc": [true, true, true], ... | 0.469962 | 0.883818 | [
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mtgn_1031062_Sb4Se6 | Sb4 Se6 | Sb4 Se6 | Pm | 6 | 0.0027 | 2025-10-25 12:56:33 | 1,064 | 4.402467 | 5.309491 | 5.171045 | 0.907024 | 0.138446 | 0.768578 | 0.907024 | -39.452436 | 5.521677 | 5.862465 | 7.447624 | -39.886497 | 0.129897 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.050548687564928, -0.0015430687848454, 0.0031567180054764], [0.0026741718971848, 6.498271843217762, -2.9057303438240347], [-0.003261964134672, 0.1618230710504676, 12.033532233447268]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.050548687564928, -0.0015430687848453524, 0.0031567180054764264], [0.0026741718971847925, 6.498271843217762, -2.9057303438240347], [-0.003261964134671967, 0.16182307105046762, 12.033532233447268]], "pbc": [true, true, ... | 6.277255 | 7.447624 | [
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0.0377587... | 1 | 6 | 1.317407 | 1.367578 | 1.855283 | 1.609678 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_579806_Se2N2 | Se2 N2 | Se2 N2 | P1 | 1 | 0.003528 | 2025-10-24 17:39:56 | 1,064 | 2.469412 | 1.999196 | 2.49556 | 0.470216 | 0.496364 | 0.026148 | 0.496364 | -12.891105 | 3.184948 | 2.506808 | 1.591767 | -23.390251 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7790735216495737, -0.2167422343520674, 0.6663639849621735], [0.1963531810915077, 4.17376667399463, 0.2968782198543319], [0.5569949635292883, -0.4193713106798442, 8.759306881326296]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7790735216495737, -0.21674223435206744, 0.6663639849621735], [0.1963531810915077, 4.17376667399463, 0.2968782198543319], [0.5569949635292883, -0.41937131067984423, 8.759306881326296]], "pbc": [true, true, true], "a": ... | 2.427841 | 3.184948 | [
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-0.11230... | 6 | 6 | 0.38298 | 0.182362 | 0.95877 | 0.775131 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3176995_Te2S2 | Te2 S2 | Te4 S4 | C2/c | 15 | 0.022977 | 2025-10-24 21:21:37 | 1,064 | 2.342469 | 2.609255 | 3.795849 | 0.266786 | 1.186594 | 1.45338 | 1.45338 | -11.457441 | 3.497208 | 1.106216 | 3.922495 | -13.934388 | 0.099058 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.36936915824368, 1.528873959788896, -2.6719041446303957], [1.5114293398397975, 3.5488288677767144, -0.649060459862621], [-0.9715358763360961, -0.7504807486018517, 6.5942477212876796]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.36936915824368, 1.528873959788896, -2.6719041446303957], [1.5114293398397975, 3.5488288677767144, -0.649060459862621], [-0.9715358763360961, -0.7504807486018517, 6.5942477212876796]], "pbc": [true, true, true], "a": 7... | 2.841973 | 3.922495 | [
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0.0368586... | 6 | 6 | 1.547269 | 1.19571 | 1.77323 | 0.99863 | mattergen | mattergen_base |
mtgn_3665350_Se5Br3 | Se5 Br3 | Se5 Br3 | P1 | 1 | 0.002617 | 2025-10-25 02:02:29 | 1,064 | 2.594103 | 3.017818 | 2.799501 | 0.423715 | 0.218317 | 0.205398 | 0.423715 | -25.768516 | 1.423787 | 1.632736 | 1.655599 | -22.494379 | 0.170015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.847680060700306, 0.0109337805324506, 1.2203182503111567], [-1.1737051935416258, 6.268441206604231, 1.3619273920005435], [0.3151131898367563, 0.0636654751067959, 10.123735909283209]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.843440417985716, 0.009120307178956726, 1.2190457642057666], [-1.175305471766906, 6.274090010546107, 1.3615760737732585], [0.3115527140745189, 0.06188387342923322, 10.126149862150656]], "pbc": [true, true, true], "a": ... | 1.570707 | 1.655599 | [
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0.004... | 6 | 6 | 0.808933 | 0.251139 | 0.694517 | 0.35886 | mattergen | mattergen_base |
mtgn_990194_Sb9Se11 | Sb9 Se11 | Sb9 Se11 | Pm | 6 | 0.001746 | 2025-10-25 11:15:09 | 1,064 | 5.169584 | 5.407521 | 4.756169 | 0.237937 | 0.651352 | 0.413415 | 0.651352 | -79.213975 | 4.359896 | 3.696185 | 6.419894 | -79.76503 | 0.125423 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.090687813819476, 0.004235877464264, -0.0027249225031773], [-0.0114368757238735, 9.956293307094391, -2.8697934903193008], [0.0112202214222115, 0.1078802040591168, 16.578004684471093]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.090687813819476, 0.00423587746426397, -0.0027249225031773295], [-0.011436875723873516, 9.956293307094391, -2.8697934903193008], [0.011220221422211492, 0.10788020405911684, 16.578004684471093]], "pbc": [true, true, tru... | 4.825325 | 6.419894 | [
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0.04031893... | [
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0.0410171... | 1 | 1 | 1.476672 | 1.850811 | 1.965458 | 2.085836 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1065263_Sb4Se6 | Sb4 Se6 | Sb4 Se6 | P1 | 1 | 0.009712 | 2025-10-27 10:48:07 | 1,064 | 5.237723 | 5.936468 | 5.704876 | 0.698744 | 0.231592 | 0.467153 | 0.698744 | -38.942698 | 5.223892 | 6.510749 | 7.204416 | -39.185257 | 0.128005 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.961338263710918, 0.0005462272350363, -0.0116599096822751], [-0.0044372404080421, 8.271703762790972, -1.2782537308352366], [0.0258120835512042, 0.1853509111916457, 8.882167985172305]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.961338263710918, 0.0005462272350363073, -0.011659909682275054], [-0.004437240408042064, 8.271703762790972, -1.2782537308352366], [0.025812083551204186, 0.18535091119164568, 8.882167985172305]], "pbc": [true, true, tru... | 6.313019 | 7.204416 | [
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0.02893... | 1 | 1 | 1.338028 | 1.403419 | 1.679992 | 1.910259 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_991678_Se4N6 | Se4 N6 | Se4 N6 | P1 | 1 | 0.007287 | 2025-10-25 15:40:07 | 1,064 | 3.154354 | 3.206985 | 4.09406 | 0.052631 | 0.887075 | 0.939706 | 0.939706 | -30.805794 | 2.767445 | 2.390953 | 3.105853 | -62.805523 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.483356219634598, 0.0353341460673062, -0.0163481837696641], [-0.0601452847862371, 8.017256374296759, 0.3953370785744885], [0.0440504513626618, -0.0049020389101034, 11.712384677043177]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.483356219634598, 0.03533414606730616, -0.016348183769664064], [-0.060145284786237076, 8.017256374296759, 0.39533707857448847], [0.04405045136266175, -0.004902038910103437, 11.712384677043177]], "pbc": [true, true, tru... | 2.75475 | 3.105853 | [
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-0.13398... | 6 | 6 | 0.489273 | 0.101848 | 0.835264 | 0.51969 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2846836_In2Sb1Se5 | In2 Sb1 Se5 | In2 Sb1 Se5 | Pm | 6 | 0.008381 | 2025-10-24 23:21:30 | 1,064 | 3.701156 | 3.967957 | 4.56946 | 0.266801 | 0.601503 | 0.868304 | 0.868304 | -27.309204 | 6.753944 | 7.153921 | 6.455096 | -29.793468 | 0.136681 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.981864643647936, 0.0004090949417118, 0.0068466441342289], [0.0011105521514284, 6.127266277188443, -0.7625183755964083], [-0.0149822094108693, 0.0238296238891745, 9.279947245518207]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.981864643647936, 0.00040909494171184217, 0.006846644134228878], [0.0011105521514283576, 6.127266277188443, -0.7625183755964083], [-0.014982209410869286, 0.023829623889174534, 9.279947245518207]], "pbc": [true, true, t... | 6.787653 | 7.153921 | [
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-0.004748... | 1 | 6 | 0.778316 | 0.270107 | 0.862356 | 0.40679 | mattergen | mattergen_base |
mtgn_565574_Te1S14 | Te1 S14 | Te1 S14 | P1 | 1 | 0.002751 | 2025-10-25 10:22:43 | 1,064 | 1.936686 | 2.217786 | 2.251756 | 0.2811 | 0.03397 | 0.31507 | 0.31507 | -59.957732 | 0.007151 | 0.013234 | 0.0143 | -59.543949 | 0.036239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.032724790385753, 0.5532168900596244, -2.229608483067876], [-2.7870625067567993, 7.742984681308024, -1.5966144329820193], [0.1214309397980948, 0.679935823049118, 7.981990370023227]], "pbc": [true, true, true], "a": 9.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.032724790385753, 0.5532168900596244, -2.229608483067876], [-2.7870625067567993, 7.742984681308024, -1.5966144329820193], [0.12143093979809477, 0.679935823049118, 7.981990370023227]], "pbc": [true, true, true], "a": 9.... | 0.011562 | 0.0143 | [
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-0.0592... | 6 | 6 | 0.689671 | -0.001909 | 0.69844 | -0.000019 | mattergen | chemical_system_energy_above_hull |
mtgn_1033043_Ge2Sb6Se12 | Ge2 Sb6 Se12 | Ge2 Sb6 Se12 | P2_1/m | 11 | 0.001301 | 2025-10-25 12:25:23 | 1,064 | 4.026383 | 4.884215 | 4.58364 | 0.857832 | 0.300575 | 0.557257 | 0.857832 | -80.278414 | 5.332491 | 6.407836 | 6.822438 | -80.630157 | 0.043267 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0092723918882935, 0.0062454271106991, -0.0012198247473824], [-0.0150102354210274, 10.072452090748753, -0.0622378543606668], [0.0058725342870314, 0.0157669727700727, 14.539300845613582]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0092723918882935, 0.006245427110699087, -0.0012198247473824357], [-0.015010235421027408, 10.072452090748753, -0.0622378543606668], [0.0058725342870313505, 0.015766972770072708, 14.539300845613582]], "pbc": [true, true... | 6.187588 | 6.822438 | [
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0.0459731... | 1 | 1 | 1.163034 | 0.837629 | 1.221593 | 0.847824 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_986234_Sb7Se13 | Sb7 Se13 | Sb7 Se13 | P2/m | 10 | 0.00189 | 2025-10-25 05:52:40 | 1,064 | 1.64745 | 1.685386 | 0.974868 | 0.037935 | 0.710518 | 0.672582 | 0.710518 | -79.650099 | 7.558954 | 7.419934 | 6.487855 | -78.025436 | 0.122893 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.054859936259929, 0.0032069624454317, -0.0022133174076747], [-0.0063773129257693, 9.110271931273678, 1.0236118727597454], [0.0076245141309969, 0.2586621513033417, 15.443423817149737]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.054859936259929, 0.003206962445431721, -0.002213317407674682], [-0.006377312925769319, 9.110271931273678, 1.0236118727597454], [0.007624514130996857, 0.2586621513033417, 15.443423817149737]], "pbc": [true, true, true]... | 7.155581 | 7.558954 | [
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0.043805... | 1 | 1 | 1.24796 | 0.897376 | 1.427671 | 1.315573 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_646415_Te4Mo2I2 | Te4 Mo2 I2 | Te8 Mo4 I4 | Imma | 74 | 0.002553 | 2025-10-27 09:55:50 | 1,064 | 1.070405 | 1.653723 | 2.000601 | 0.583318 | 0.346877 | 0.930195 | 0.930195 | -23.906085 | 4.260348 | 3.817355 | 3.309381 | -39.103905 | 0.246674 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.212920932062418, -0.0105311300480959, 1.1579443540298033], [1.8022171826205915, 7.818999546277812, 1.7396309104084713], [0.0048621785300697, 0.0374472984191679, 8.200813422568881]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.212920932062418, -0.010531130048095867, 1.1579443540298033], [1.8022171826205915, 7.818999546277812, 1.7396309104084713], [0.004862178530069723, 0.03744729841916785, 8.200813422568881]], "pbc": [true, true, true], "a"... | 3.795695 | 4.260348 | [
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0.13341... | 6 | 6 | 1.485715 | 0.428384 | 1.484636 | 1.147829 | mattergen | mattergen_base |
mtgn_560169_Te1S4 | Te1 S4 | Te1 S4 | P1 | 1 | 0.019178 | 2025-10-24 22:27:48 | 1,064 | 2.36047 | 2.710815 | 3.035303 | 0.350345 | 0.324488 | 0.674833 | 0.674833 | -18.934086 | 0.130461 | 0.237106 | 0.642078 | -18.905077 | 0.050413 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.729192027487811, 0.0558738168140808, 0.648776917202431], [0.8844472575826158, 5.011568420878507, 1.7735662811606716], [0.0997884043467543, 0.0928094544177635, 7.803458958017097]], "pbc": [true, true, true], "a": 4.773... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.729192027487811, 0.0558738168140808, 0.648776917202431], [0.8844472575826158, 5.011568420878507, 1.7735662811606716], [0.09978840434675428, 0.09280945441776349, 7.803458958017097]], "pbc": [true, true, true], "a": 4.7... | 0.336548 | 0.642078 | [
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-0.036604... | 6 | 6 | 0.704535 | 0.091828 | 0.695936 | 0.106975 | mattergen | chemical_system_energy_above_hull |
mtgn_1040348_Sb3Se9 | Sb3 Se9 | Sb3 Se9 | P2/m | 10 | 0.007887 | 2025-10-24 22:25:24 | 1,064 | 1.331495 | 1.879206 | 1.26742 | 0.547711 | 0.611786 | 0.064075 | 0.611786 | -47.390606 | 5.913466 | 2.142128 | 2.763685 | -44.295033 | 0.133562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8699167537414207, 0.0060269167881422, -0.0002591036963962], [-0.0144852769226624, 9.136929582186847, 0.4457880396668524], [0.0023975506277956, 0.0664700341510754, 9.389338123569576]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8699167537414207, 0.006026916788142192, -0.00025910369639617895], [-0.014485276922662446, 9.136929582186847, 0.4457880396668524], [0.002397550627795644, 0.06647003415107544, 9.389338123569576]], "pbc": [true, true, tr... | 3.606426 | 5.913466 | [
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0.0... | 1 | 1 | 1.145979 | 0.626852 | 1.618737 | 0.921285 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1332664_S3Br1 | S3 Br1 | S3 Br1 | P1 | 1 | 0.02946 | 2025-10-24 18:24:40 | 1,064 | 2.080889 | 1.559836 | 1.505347 | 0.521052 | 0.054489 | 0.575541 | 0.575541 | -13.334223 | 1.42492 | 1.487881 | 1.361679 | -13.473847 | 0.100263 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.018223007859607, 0.0980460461043575, -1.8421966444725824], [-0.8422114881076799, 5.1042889192684875, -0.616495060598907], [-0.1507801084514828, 0.2808178121013905, 6.013559798048455]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.018223007859607, 0.09804604610435746, -1.8421966444725824], [-0.8422114881076799, 5.1042889192684875, -0.616495060598907], [-0.15078010845148276, 0.2808178121013905, 6.013559798048455]], "pbc": [true, true, true], "a"... | 1.424827 | 1.487881 | [
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-0.0291... | 6 | 6 | 0.610492 | -0.015085 | 0.654187 | 0.002335 | mattergen | chemical_system |
mtgn_1302715_Te1S11 | Te1 S11 | Te1 S11 | P1 | 1 | 0.006558 | 2025-10-25 09:23:32 | 1,064 | 2.197363 | 2.790543 | 2.680693 | 0.59318 | 0.10985 | 0.48333 | 0.59318 | -47.158488 | 0.325891 | 1.217182 | 0.861288 | -46.984985 | 0.103659 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.506210079398106, 0.1404936723882173, -1.904769248834598], [-0.7480123489401836, 8.039966921722247, -0.9845606728574251], [-0.3144826105538014, -0.1546430347606011, 9.57629028690795]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.506074134654652, 0.1403613829833815, -1.904558175389941], [-0.748004001066905, 8.038344922278101, -0.9840420729320729], [-0.31450528951392903, -0.1541340208438361, 9.575167908249]], "pbc": [true, true, true], "a": 5.8... | 0.801454 | 1.217182 | [
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-0.0486... | 6 | 6 | 0.767837 | 0.026839 | 0.748637 | 0.026843 | mattergen | mattergen_base |
mtgn_986660_Sb3Se5 | Sb3 Se5 | Sb3 Se5 | P2/m | 10 | 0.007817 | 2025-10-25 03:53:34 | 1,064 | 1.357477 | 2.726437 | 2.152344 | 1.36896 | 0.574093 | 0.794867 | 1.36896 | -32.208284 | 6.206476 | 5.220494 | 4.027864 | -31.31856 | 0.130606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.119525916138522, 0.0005234793995265, 0.0004105277422336], [-0.0006522025884447, 5.859065394906558, -1.103939784364986], [-0.0014860061860929, -0.1123332340821893, 9.44536949562534]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.119525916138522, 0.0005234793995264525, 0.0004105277422336144], [-0.000652202588444714, 5.859065394906558, -1.103939784364986], [-0.0014860061860929494, -0.11233323408218926, 9.44536949562534]], "pbc": [true, true, tr... | 5.151611 | 6.206476 | [
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0.0463005253... | 1 | 1 | 1.325086 | 1.326077 | 1.428172 | 1.53842 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3362782_Na1S7Br2 | Na1 S7 Br2 | Na1 S7 Br2 | P1 | 1 | 0.008521 | 2025-10-25 11:13:01 | 1,064 | 1.452837 | 1.614182 | 1.274088 | 0.161345 | 0.340095 | 0.17875 | 0.340095 | -35.300314 | 0.667934 | 1.407617 | 2.609789 | -35.514542 | 0.061674 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.423506488341787, -0.0564320794525677, 0.0131980060289971], [-0.9040271741277252, 7.538811668733627, -2.0475277469873876], [0.0024345952155369, -0.0368033756079172, 9.030895888013985]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.423506488341787, -0.05643207945256774, 0.013198006028997107], [-0.9040271741277252, 7.538811668733627, -2.0475277469873876], [0.0024345952155368535, -0.03680337560791719, 9.030895888013985]], "pbc": [true, true, true]... | 1.56178 | 2.609789 | [
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-0.045586... | 6 | 6 | 0.478752 | -0.019628 | 0.517193 | -0.009658 | mattergen | mattergen_base |
mtgn_1061615_Sb4Te6 | Sb4 Te6 | Sb4 Te6 | Pm | 6 | 0.008906 | 2025-10-25 02:56:21 | 1,064 | 4.768348 | 4.458573 | 3.900479 | 0.309775 | 0.558094 | 0.867869 | 0.867869 | -38.662151 | 5.027349 | 4.521391 | 4.539519 | -35.72179 | 0.057402 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.212093195484748, 0.0034744308302512, -0.0002157653875999], [-0.0054917783388025, 7.194275017789928, -0.2176645838360721], [0.0045410788837865, 0.2775570959503383, 11.749195632008673]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.212093195484748, 0.003474430830251247, -0.00021576538759991303], [-0.00549177833880247, 7.194275017789928, -0.21766458383607212], [0.004541078883786501, 0.2775570959503383, 11.749195632008673]], "pbc": [true, true, tr... | 4.696086 | 5.027349 | [
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0.07290123867... | 1 | 1 | 1.344899 | 2.206066 | 1.48714 | 2.19229 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3355844_S11Cl1 | S11 Cl1 | S11 Cl1 | P1 | 1 | 0.004428 | 2025-10-25 04:31:20 | 1,064 | 2.280686 | 1.992248 | 2.820586 | 0.288438 | 0.828338 | 0.5399 | 0.828338 | -47.212215 | 0.589516 | 0.187753 | 0.588477 | -46.342644 | 0.031409 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.961601137323116, 0.205057052129842, 0.3012700280735892], [5.618263579470126, 7.359070941533774, 0.5597330289303192], [-1.4010446313811844, 0.9738651952306046, 9.101321271516534]], "pbc": [true, true, true], "a": 7.969... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.984782324598329, 0.20313090645666748, 0.3039628097245325], [5.632721383611001, 7.3610098900581, 0.566589839173621], [-1.4022312631932432, 0.9812375731853931, 9.094981171201637]], "pbc": [true, true, true], "a": 7.9931... | 0.455248 | 0.589516 | [
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-0.090129581722... | 6 | 6 | 0.726084 | -0.038538 | 0.698539 | -0.040633 | mattergen | mattergen_base |
mtgn_1040165_Si5Te13 | Si5 Te13 | Si5 Te13 | P1 | 1 | null | 2025-10-24 22:02:08 | 1,064 | 3.629913 | 3.355305 | 3.940545 | 0.274608 | 0.585241 | 0.310633 | 0.585241 | -81.200371 | 5.576842 | 1.187001 | 1.989598 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8678569200079553, 0.0003506437868754, -2.33035273057e-05], [0.0009052504430838, 10.412068948939337, -0.1819685963576362], [0.0001187326942336, 0.4270542988187525, 14.169390794778451]], "pbc": [true, true, true], "a": ... | null | 2.917814 | 5.576842 | null | [
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0.00690716888... | null | 6 | null | null | 0.445252 | 2.990223 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3166500_Sb7Au3I2 | Sb7 Au3 I2 | Sb7 Au3 I2 | Pm | 6 | 0.006511 | 2025-10-24 20:55:28 | 1,064 | 7.271729 | 4.059451 | 6.153403 | 3.212278 | 2.093952 | 1.118326 | 3.212278 | -49.047368 | 9.126957 | 10.349011 | 8.601428 | -42.246834 | 0.130336 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.259429018683695, 0.0002104042157045, 0.0008854628415289], [-7.72297805227e-05, 7.5541374597571025, -0.2426969710579102], [-0.0012476844669484, 0.0241973860926513, 10.683595865560278]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.259429018683695, 0.00021040421570448837, 0.0008854628415289464], [-7.722978052268074e-05, 7.5541374597571025, -0.24269697105791022], [-0.0012476844669483743, 0.024197386092651325, 10.683595865560278]], "pbc": [true, t... | 9.359132 | 10.349011 | [
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0.048624928343... | 6 | 6 | 0.947312 | 3.352141 | 0.997073 | 4.52353 | mattergen | mattergen_base |
mtgn_1071262_Te4As8 | Te4 As8 | Te8 As16 | C2/m | 12 | 0.005272 | 2025-10-27 11:24:53 | 1,064 | 1.620285 | 1.600992 | 1.15784 | 0.019292 | 0.443152 | 0.462445 | 0.462445 | -34.709672 | 8.35236 | 6.863525 | 3.724781 | -49.077381 | 0.111431 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.065645457761089, 0.0035702930045405, 0.001782711088384], [-2.034710767369796, 6.5301221437090025, 0.0559321522530302], [0.0082150723625718, 0.096933194495708, 12.558387226354029]], "pbc": [true, true, true], "a": 4.06... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.065645457761089, 0.0035702930045404604, 0.0017827110883840455], [-2.034710767369796, 6.5301221437090025, 0.055932152253030165], [0.008215072362571813, 0.09693319449570797, 12.558387226354029]], "pbc": [true, true, tru... | 6.313555 | 8.35236 | [
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0.0872800... | 6 | 6 | 1.928978 | 1.35783 | 2.27051 | 1.684822 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1031961_Co4Se8 | Co4 Se8 | Co4 Se8 | Cmce | 64 | 0.001127 | 2025-10-27 11:54:36 | 1,064 | 4.001249 | 3.722297 | 4.086966 | 0.278952 | 0.364669 | 0.085717 | 0.364669 | -63.840729 | 4.181219 | 4.487014 | 3.553884 | -59.658039 | 0.047768 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5044230870226567, -0.0067193065204627, 0.0125278622657261], [0.0119385173245935, 6.079822103044023, 0.0618342808490546], [-0.0203865551805101, -0.0193708480640452, 10.600542129753642]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5044230870226567, -0.006719306520462661, 0.012527862265726117], [0.011938517324593499, 6.079822103044023, 0.061834280849054554], [-0.02038655518051008, -0.01937084806404519, 10.600542129753642]], "pbc": [true, true, t... | 4.074039 | 4.487014 | [
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0.08198243... | 6 | 6 | 1.109895 | 0.297167 | 1.41361 | 0.383128 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3701755_Ti6Mn1S2 | Ti6 Mn1 S2 | Ti6 Mn1 S2 | P-62m | 189 | 0.007639 | 2025-10-27 11:57:28 | 1,064 | 4.412558 | 5.560597 | 5.561088 | 1.148039 | 0.000491 | 1.14853 | 1.14853 | -66.513631 | 4.512224 | 5.66771 | 5.663568 | -71.139389 | 0.066781 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.333871771484173, 0.0030737211789757, -0.0022486663610587], [-0.0076764866715225, 5.879786101470721, -3.383102909635112], [0.004600141166292, -0.0094001773853692, 6.783561542752464]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.333871771484173, 0.003073721178975736, -0.0022486663610587357], [-0.007676486671522495, 5.879786101470721, -3.383102909635112], [0.004600141166291973, -0.009400177385369192, 6.783561542752464]], "pbc": [true, true, tr... | 5.281167 | 5.66771 | [
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... | 6 | 6 | 0.337575 | 1.479105 | 0.329705 | 1.428865 | mattergen | mattergen_base |
mtgn_3414892_Li1W1N2 | Li1 W1 N2 | Li3 W3 N6 | R3m | 160 | 0.000009 | 2025-10-27 11:58:32 | 1,064 | 3.286963 | 3.400948 | 2.436506 | 0.113984 | 0.964441 | 0.850457 | 0.964441 | -33.814477 | 0.595169 | 0.475441 | 0.768416 | -34.175083 | 0.009036 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8188066176703335, 0.0001492402169225, 0.7536610218980825], [1.3083644832232426, 2.4964997126590567, 0.7539131126987433], [0.0171576779852743, 0.01140815011513, 5.591541197965728]], "pbc": [true, true, true], "a": 2.91... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8188066176703335, 0.00014924021692254332, 0.7536610218980825], [1.3083644832232426, 2.4964997126590567, 0.7539131126987433], [0.01715767798527428, 0.011408150115129998, 5.591541197965728]], "pbc": [true, true, true], ... | 0.613009 | 0.768416 | [
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0.1026141... | 6 | 6 | 1.333591 | 0.688131 | 1.324107 | 0.690044 | mattergen | mattergen_base |
mtgn_664107_Te4Pd1Au1Br2 | Te4 Pd1 Au1 Br2 | Te4 Pd1 Au1 Br2 | P2/m | 10 | null | 2025-10-27 12:07:15 | 1,064 | 1.444923 | 1.32337 | 1.264473 | 0.121553 | 0.058897 | 0.18045 | 0.18045 | -23.096029 | 6.025753 | 5.218497 | 5.696208 | -26.171282 | 0.110215 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.197416869344451, -0.0006716554139661, -0.0012550380664719], [0.0007080740407267, 6.946094028789002, -2.2340034637599904], [0.0019469176051793, -0.1551646137060923, 7.5048162356129025]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.197416869344451, -0.0006716554139661221, -0.001255038066471893], [0.0007080740407267023, 6.946094028789002, -2.2340034637599904], [0.001946917605179259, -0.15516461370609227, 7.5048162356129025]], "pbc": [true, true, ... | 5.646819 | 6.025753 | [
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0.10125487... | 6 | 6 | 1.460806 | 0.56664 | 2.228713 | 0.696618 | mattergen | mattergen_base |
mtgn_1068563_Co1Te5Mo2 | Co1 Te5 Mo2 | Co3 Te15 Mo6 | R-3m | 166 | 0.027702 | 2025-10-27 12:14:25 | 1,064 | 4.445173 | 4.336128 | 6.232201 | 0.109045 | 1.896073 | 1.787028 | 1.896073 | -27.222974 | 4.292139 | 4.139638 | 5.972673 | -44.674072 | 0.177351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5000994347898535, 0.0041065552310011, 0.3709615256341031], [1.7269152423393521, 3.0445133896000782, 0.3700958790447182], [-0.1345284937570533, -0.0740808801808946, 17.937755379607857]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5000994347898535, 0.004106555231001144, 0.37096152563410306], [1.7269152423393521, 3.0445133896000782, 0.37009587904471825], [-0.13452849375705328, -0.07408088018089463, 17.937755379607857]], "pbc": [true, true, true]... | 4.801484 | 5.972673 | [
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0.124285462... | 6 | 6 | 1.418396 | 0.497054 | 1.714677 | 1.13002 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3673608_Pt1S8 | Pt1 S8 | Pt1 S8 | P-1 | 2 | 0.011838 | 2025-10-27 12:16:56 | 1,064 | 2.133451 | 2.166669 | 2.460742 | 0.033218 | 0.294073 | 0.327291 | 0.327291 | -38.453413 | 0.325599 | 0.573022 | 0.782081 | -38.868702 | 0.033605 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.904527194724686, -0.3730719039473818, -0.3986328752660721], [-2.780247012156393, 6.31134673434565, -2.178442491923719], [-0.3222628895625413, -1.3354033099431624, 8.168195118369866]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.0892102589497075, -0.5085752067862558, -0.46999482636473633], [-2.997852955178488, 6.293278169457494, -2.341259910249439], [-0.4106968976935538, -1.552554812763221, 8.219157794373524]], "pbc": [true, true, true], "a":... | 0.560234 | 0.782081 | [
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-0.00... | 6 | 6 | 0.889673 | 0.011709 | 0.901903 | 0.013613 | mattergen | mattergen_base |
mtgn_1067666_Te8As3P1 | Te8 As3 P1 | Te8 As3 P1 | P2/m | 10 | null | 2025-10-27 12:19:35 | 1,064 | 5.653259 | 4.684711 | 6.601415 | 0.968548 | 1.916704 | 0.948156 | 1.916704 | -35.648976 | 6.834182 | 7.641912 | 12.012826 | -43.687759 | 0.08307 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.897699214944946, -0.0048991276071244, -0.0008220026919656], [0.0082728510438203, 6.681630375115052, -1.2325039750473457], [0.005709540239171, -0.1879282625472741, 13.551276852296796]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.897699214944946, -0.004899127607124378, -0.000822002691965572], [0.008272851043820298, 6.681630375115052, -1.2325039750473457], [0.005709540239170959, -0.18792826254727413, 13.551276852296796]], "pbc": [true, true, tr... | 8.82964 | 12.012826 | [
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0.083474131... | 6 | 6 | 2.36255 | 1.825344 | 3.159537 | 1.997323 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_601305_Te6Mo4W1S1 | Te6 Mo4 W1 S1 | Te6 Mo4 W1 S1 | P3m1 | 156 | 0.022614 | 2025-10-27 12:29:42 | 1,064 | 5.413638 | 5.400589 | 6.105592 | 0.013048 | 0.705003 | 0.691954 | 0.705003 | -31.648668 | 3.570178 | 3.583192 | 10.540026 | -79.891335 | 0.19357 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4379088459091522, 0.0014324688824285, -0.0015715766477639], [-1.7201232679374723, 2.976601830460336, 0.0012416829474454], [-0.0019927284070863, 0.0003730388205889, 27.904423741348257]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4379088459091522, 0.0014324688824284943, -0.0015715766477639045], [-1.7201232679374723, 2.976601830460336, 0.0012416829474453525], [-0.0019927284070863117, 0.00037303882058889015, 27.904423741348257]], "pbc": [true, t... | 5.897799 | 10.540026 | [
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0.1446839764... | 6 | 6 | 1.006305 | 0.374545 | 1.09452 | 1.680353 | mattergen | mattergen_base |
mtgn_1049784_Te8As6 | Te8 As6 | Te8 As6 | Pm | 6 | 0.006232 | 2025-10-27 12:21:41 | 1,064 | 4.792561 | 4.970268 | 5.474467 | 0.177707 | 0.504199 | 0.681906 | 0.681906 | -41.744361 | 4.983317 | 3.402935 | 6.68318 | -51.907787 | 0.116417 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0335418051845995, 0.0037938392610873, -0.0019246302763137], [-0.008227734778523, 8.754387864464462, -0.0436327648736673], [0.0065793715864196, 0.2684980520329602, 13.385714317288883]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0335418051845995, 0.0037938392610872957, -0.0019246302763136656], [-0.008227734778523024, 8.754387864464462, -0.0436327648736673], [0.006579371586419626, 0.26849805203296023, 13.385714317288883]], "pbc": [true, true, ... | 5.023144 | 6.68318 | [
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0.0921773053309... | 6 | 6 | 2.026487 | 1.663169 | 2.987471 | 1.577326 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_603284_Ag1S7 | Ag1 S7 | Ag1 S7 | P1 | 1 | 0.012758 | 2025-10-27 12:32:16 | 1,064 | 1.967212 | 2.090221 | 2.230025 | 0.123009 | 0.139804 | 0.262813 | 0.262813 | -30.585692 | 0.372456 | 0.082001 | 0.062533 | -30.673649 | 0.106371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.434328217446977, 0.6401318717852874, -3.683456157279436], [-1.7205533789526997, 5.340956982902157, -1.3605592506097057], [-0.4885687850771003, -0.3707651191873156, 7.522287802781218]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.434328217446977, 0.6401318717852874, -3.683456157279436], [-1.7205533789526997, 5.340956982902157, -1.3605592506097057], [-0.48856878507710033, -0.37076511918731564, 7.522287802781218]], "pbc": [true, true, true], "a"... | 0.17233 | 0.372456 | [
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-0.05549... | 6 | 6 | 0.558394 | 0.006544 | 0.629465 | 0.008217 | mattergen | mattergen_base |
mtgn_986625_Se3N2 | Se3 N2 | Se3 N2 | P1 | 1 | 0.002433 | 2025-10-27 12:21:02 | 1,064 | 5.287712 | 3.439907 | 3.35366 | 1.847804 | 0.086247 | 1.934051 | 1.934051 | -16.270888 | 0.951574 | 1.097617 | 2.602679 | -26.788826 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8328113720132224, 0.0025435320690345, 0.0075294045637845], [-0.0039484274274793, 4.765704837686141, 0.8859687522629286], [-0.0186860769821506, 0.0692314645719418, 9.264799268939182]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8328113720132224, 0.002543532069034518, 0.007529404563784467], [-0.003948427427479298, 4.765704837686141, 0.8859687522629286], [-0.01868607698215055, 0.06923146457194175, 9.264799268939182]], "pbc": [true, true, true]... | 1.550623 | 2.602679 | [
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mtgn_3288319_S9I2 | S9 I2 | S9 I2 | P1 | 1 | 0.007061 | 2025-10-27 12:32:47 | 1,064 | 1.430059 | 1.343496 | 1.95068 | 0.086563 | 0.607184 | 0.520621 | 0.607184 | -38.271115 | 0.664658 | 2.586945 | 0.477654 | -38.935642 | 0.075501 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.912912297761611, 0.3418703169411209, 0.7935685242224259], [2.4110890787340313, 8.248942713488825, -0.5804377311025475], [0.1633572541083844, -0.9312005377658421, 9.089683685710154]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.91259925123083, 0.3418807789370793, 0.7930479872840803], [2.411086201323634, 8.247747213687498, -0.5803665350149225], [0.16257724527910924, -0.9308548234813747, 9.088324671077388]], "pbc": [true, true, true], "a": 4.9... | 1.243085 | 2.586945 | [
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-0.0039710... | 6 | 6 | 0.521022 | -0.019857 | 0.528999 | -0.02995 | mattergen | mattergen_base |
mtgn_2847554_Ti5C1S5 | Ti5 C1 S5 | Ti5 C1 S5 | P1 | 1 | 0.007069 | 2025-10-27 12:54:48 | 1,064 | 3.915404 | 4.057526 | 4.211874 | 0.142122 | 0.154349 | 0.296471 | 0.296471 | -76.491292 | 6.008027 | 6.15534 | 6.278677 | -83.539513 | 0.144629 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2844706792765237, -0.0015695943953621, -0.6181494838354934], [-0.7424687405850776, 5.6944906462321745, -3.9595403327535887], [0.0067939038437772, 0.0097042151285352, 9.071415474124253]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2844706792765237, -0.0015695943953620986, -0.6181494838354934], [-0.7424687405850776, 5.6944906462321745, -3.9595403327535887], [0.006793903843777152, 0.009704215128535205, 9.071415474124253]], "pbc": [true, true, tru... | 6.147348 | 6.278677 | [
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0.038457... | 6 | 6 | 0.402397 | 0.737969 | 0.329024 | 1.110783 | mattergen | mattergen_base |
mtgn_1038175_As1S8 | As1 S8 | As1 S8 | P1 | 1 | 0.013349 | 2025-10-27 12:57:12 | 1,064 | 2.521755 | 2.355915 | 2.572918 | 0.165839 | 0.217002 | 0.051163 | 0.217002 | -36.632501 | 0.210112 | 0.069548 | 0.119184 | -36.548798 | 0.083861 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.74858104721939, 0.2808443090578641, -0.3710378277598096], [-1.3096301522582794, 7.135867025938217, 0.0720818226878203], [-1.0001080538426377, 1.4002613089141611, 12.848902730517182]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.74858104721939, 0.2808443090578641, -0.37103782775980965], [-1.3096301522582794, 7.135867025938217, 0.07208182268782029], [-1.0001080538426377, 1.4002613089141611, 12.848902730517182]], "pbc": [true, true, true], "a":... | 0.132948 | 0.210112 | [
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-0.02... | 6 | 6 | 0.630891 | 0.009825 | 0.751149 | 0.012163 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_564828_Te1S15 | Te1 S15 | Te1 S15 | P1 | 1 | 0.004703 | 2025-10-27 12:57:49 | 1,064 | 2.080078 | 2.245893 | 2.64692 | 0.165815 | 0.401026 | 0.566841 | 0.566841 | -63.550659 | 0.015023 | 0.018367 | 0.029733 | -63.036774 | 0.11523 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.042332335727192, -0.0526009897648067, -0.5900361966206349], [-0.3480221868949502, 8.486969264503424, 0.2734894849981951], [-0.4611306987357828, 0.2388042154859852, 11.303131976564108]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.042332335727192, -0.05260098976480674, -0.5900361966206349], [-0.34802218689495024, 8.486969264503424, 0.2734894849981951], [-0.46113069873578283, 0.23880421548598524, 11.303131976564108]], "pbc": [true, true, true], ... | 0.021041 | 0.029733 | [
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-0.059171... | 6 | 6 | 0.687339 | 0.00236 | 0.688036 | 0.002749 | mattergen | chemical_system_energy_above_hull |
mtgn_642780_Cu1S9 | Cu1 S9 | Cu1 S9 | P1 | 1 | 0.010592 | 2025-10-27 13:04:57 | 1,064 | 2.37889 | 2.133111 | 2.134699 | 0.245778 | 0.001587 | 0.244191 | 0.245778 | -39.780557 | 0.110976 | 0.400331 | 0.084485 | -40.160877 | 0.043364 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.889087344864352, 0.1039823985548593, -3.6140239977744115], [-1.8287478066438465, 7.075150445596661, -1.0001562411170122], [-0.1616856362731589, -0.0203266646001246, 7.155420752877704]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.889087344864352, 0.10398239855485929, -3.6140239977744115], [-1.8287478066438465, 7.075150445596661, -1.0001562411170122], [-0.16168563627315893, -0.0203266646001246, 7.155420752877704]], "pbc": [true, true, true], "a... | 0.198597 | 0.400331 | [
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-0.05911... | 6 | 6 | 0.622851 | 0.027713 | 0.625921 | 0.03041 | mattergen | mattergen_base |
mtgn_989684_Te5Mo3S1 | Te5 Mo3 S1 | Te5 Mo3 S1 | P3m1 | 156 | 0.026368 | 2025-10-27 13:46:37 | 1,064 | 3.790833 | 3.790506 | 6.849092 | 0.000327 | 3.058585 | 3.058259 | 3.058585 | -25.048692 | 4.449035 | 4.477146 | 8.693438 | -53.608936 | 0.203808 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.424545185862101, 0.0004647063061394, -0.0040622117466376], [-1.712576643590859, 2.965565006301074, 0.0057409678381057], [-0.0115020642745626, 0.0143886132587728, 24.01644448338625]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.424545185862101, 0.0004647063061393938, -0.00406221174663757], [-1.712576643590859, 2.965565006301074, 0.005740967838105738], [-0.011502064274562565, 0.014388613258772788, 24.01644448338625]], "pbc": [true, true, true... | 5.873206 | 8.693438 | [
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0.109056058... | 6 | 6 | 1.578615 | 0.286867 | 1.932692 | 1.934601 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2950656_Na1Ti6S8 | Na1 Ti6 S8 | Na1 Ti6 S8 | P-3 | 147 | 0.00101 | 2025-10-27 13:46:30 | 1,064 | 4.660465 | 5.177849 | 5.230699 | 0.517384 | 0.05285 | 0.570234 | 0.570234 | -104.453852 | 3.811133 | 4.618703 | 4.50826 | -102.8619 | 0.20828 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.445510613213044, -0.0050973689935494, 0.0034555551666911], [0.019206883205634, 8.167092261143873, -4.675803165896397], [-0.0118911100850197, -0.0297576791318006, 9.421707943455916]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.445510613213044, -0.005097368993549449, 0.003455555166691084], [0.019206883205633976, 8.167092261143873, -4.675803165896397], [-0.011891110085019734, -0.029757679131800625, 9.421707943455916]], "pbc": [true, true, tru... | 4.312699 | 4.618703 | [
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0.02472... | 6 | 6 | 0.617307 | 0.898311 | 0.416052 | 0.980605 | mattergen | mattergen_base |
mtgn_3396728_Ti6P2Se6 | Ti6 P2 Se6 | Ti6 P2 Se6 | P6_3/m | 176 | -0.000661 | 2025-10-27 13:54:54 | 1,064 | 4.194079 | 4.49714 | 4.4965 | 0.303061 | 0.00064 | 0.302421 | 0.303061 | -92.874612 | 4.034724 | 5.125814 | 5.137374 | -95.785843 | 0.144614 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4997283217128667, 0.0005367777371498, -8.41989649499e-05], [0.0003903582340293, 8.555267554909022, -4.946508467571898], [-0.0005641222610998, -0.0020299763423108, 9.892232487918898]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4997283217128667, 0.0005367777371498344, -8.419896494988175e-05], [0.00039035823402927626, 8.555267554909022, -4.946508467571898], [-0.0005641222610998388, -0.0020299763423108257, 9.892232487918898]], "pbc": [true, tr... | 4.76597 | 5.137374 | [
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0.03811252... | 6 | 6 | 0.642524 | 1.016327 | 0.481636 | 1.531257 | mattergen | mattergen_base |
mtgn_1064478_Ag1Te7Mo4 | Ag1 Te7 Mo4 | Ag1 Te7 Mo4 | P3m1 | 156 | 0.015303 | 2025-10-27 14:12:10 | 1,064 | 4.815634 | 4.831583 | 5.100193 | 0.01595 | 0.268609 | 0.284559 | 0.284559 | -32.771456 | 3.598114 | 3.661543 | 10.983085 | -68.951172 | 0.178772 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5313662466566935, 0.0114807888186299, -0.0042678596556261], [-1.7756264703727895, 3.0524828491329465, -0.0025381589614669], [0.0268064490391711, 0.0495360823318809, 28.41711925869925]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5313662466566935, 0.011480788818629866, -0.004267859655626098], [-1.7756264703727895, 3.0524828491329465, -0.002538158961466852], [0.02680644903917111, 0.04953608233188093, 28.41711925869925]], "pbc": [true, true, tru... | 6.080914 | 10.983085 | [
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0.14286... | 6 | 6 | 1.418425 | 0.327182 | 1.792953 | 1.682223 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_580390_Te8Mo1As3 | Te8 Mo1 As3 | Te16 Mo2 As6 | Cm | 8 | null | 2025-10-27 14:10:48 | 1,064 | 3.630149 | 4.319894 | 2.20992 | 0.689745 | 2.109973 | 1.420229 | 2.109973 | -36.140846 | 6.531867 | 6.950078 | 7.837522 | -49.734341 | 0.17416 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8931658184968927, -0.0092305380492781, 0.0052898273382462], [-1.9276345615832464, 7.812494678569212, 1.7065472940819923], [-0.0160055638826391, 0.019013114222403, 12.512076894890782]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.890714864079039, -0.009236422911516513, 0.005313520526644461], [-1.9264179597989204, 7.816338785510088, 1.7099601144123078], [-0.01590401944114254, 0.02478033931989452, 12.510843065410349]], "pbc": [true, true, true],... | 7.106489 | 7.837522 | [
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0.103540764000... | 6 | 6 | 2.261163 | 1.297288 | 2.994438 | 1.587819 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_627100_Te3Mo2Se1 | Te3 Mo2 Se1 | Te3 Mo2 Se1 | P3m1 | 156 | 0.003363 | 2025-10-27 13:56:19 | 1,064 | 4.274562 | 4.229193 | 5.668967 | 0.045369 | 1.439775 | 1.394405 | 1.439775 | -16.369614 | 3.621751 | 3.618504 | 3.251659 | -36.736504 | 0.125447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.7452496024676591, -3.0330147538633705, 0.0033092155640792], [-3.499279138980988, -0.0061327778099746, 0.0107648341640965], [-0.0152548080676572, -0.0241493468948645, -25.349109085991323]], "pbc": [true, true, true], ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.7452496024676591, -3.0330147538633705, 0.0033092155640791834], [-3.499279138980988, -0.006132777809974595, 0.010764834164096529], [-0.015254808067657234, -0.024149346894864532, -25.349109085991323]], "pbc": [true, tr... | 3.497305 | 3.621751 | [
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0.1527398783574843,
0.030300570418882317,
-0.04531967949694593,
0.142077722... | 6 | 6 | 1.438396 | 0.195388 | 1.593117 | 0.919317 | mattergen | chemical_system_energy_above_hull |
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