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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3140712_Cs1Tl2Zn1F5 | Cs1 Tl2 Zn1 F5 | Cs2 Tl4 Zn2 F10 | Immm | 71 | 0.000534 | 2025-12-15 08:41:34 | 1,064 | 1.834479 | 1.810445 | 1.81629 | 0.024034 | 0.005845 | 0.018189 | 0.024034 | -35.260424 | 0.003543 | 0.003342 | 0.003166 | -35.865574 | 0.011204 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.980721038209658, 0.0030203338548942, -1.1534590219845149], [-0.8364848813459911, 5.889282785999183, -2.861221423338627], [0.0225691819476228, -0.0228627858352593, 7.556724230019124]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.032494099822776, 0.004678286930530413, -1.1683430690829364], [-0.8339954583900803, 5.8948925620604795, -2.8605268568465174], [0.02749581758449755, 0.033933690919018655, 7.670432641506716]], "pbc": [true, true, true], ... | 0.00335 | 0.003543 | [
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-... | 6 | 6 | 0.001545 | 0.003521 | -0.008805 | 0.000163 | mattergen | mattergen_base |
mtgn_3456329_Mn3Fe1O4 | Mn3 Fe1 O4 | Mn6 Fe2 O8 | Cmmm | 65 | 0.031426 | 2025-12-15 10:02:29 | 1,064 | 2.066586 | 2.177125 | 2.212614 | 0.110539 | 0.035489 | 0.146028 | 0.146028 | -64.086742 | 1.598022 | 3.218396 | 3.28365 | -60.237663 | 0.005355 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0811378513607797, -0.002043680705628, 0.0012440204833899], [0.0010689984509258, 5.042052284034574, -1.7697393472718108], [-0.0041937178723423, 0.0241646692327909, 5.343282190278152]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1794651227910062, -0.0018704467529502755, 0.0012080111470713975], [0.0015124174032574802, 5.177961597408314, -1.8334388234240606], [-0.00447229641604716, 0.00984284863682, 5.492953535672522]], "pbc": [true, true, true... | 2.700023 | 3.28365 | [
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0.05617556... | [
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0.06610134... | 6 | 6 | 0.493882 | 0.258367 | 0.586825 | 0.275668 | mattergen | mattergen_base |
mtgn_3633826_Y4Hg1C2Br1 | Y4 Hg1 C2 Br1 | Y4 Hg1 C2 Br1 | P-6m2 | 187 | null | 2025-12-15 07:56:37 | 1,064 | 3.543984 | 3.545889 | 3.238399 | 0.001905 | 0.30749 | 0.305585 | 0.30749 | -51.671118 | 2.629301 | 2.634925 | 1.985379 | -51.769981 | 0.007395 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6492379746110872, -0.0037478825806649, 0.0004043379898667], [-1.821406785104034, 3.161663172166897, 0.0018006050621517], [-0.0014125554773737, -0.0091092113904677, 14.547200366761833]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6961682481857463, -0.003831010460099552, 0.0004705490685622095], [-1.844860216587411, 3.202971862252002, 0.001313557557905174], [-0.001173711096923537, -0.011422051711490525, 14.673959525525953]], "pbc": [true, true, ... | 2.416535 | 2.634925 | [
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0.074820... | 6 | 6 | 0.301302 | 2.010102 | 0.309345 | 2.042611 | mattergen | mattergen_base |
mtgn_3520444_Ag2Au2O4 | Ag2 Au2 O4 | Ag2 Au2 O4 | C2/m | 12 | 0.003598 | 2025-12-15 03:40:52 | 1,064 | 3.038561 | 3.09202 | 3.904906 | 0.053459 | 0.812885 | 0.866345 | 0.866345 | -32.578738 | 0.757201 | 0.222686 | 0.710414 | -32.76918 | 0.009983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0704602591617136, 0.004986504916427, -0.0101209023671829], [-0.0187848527263261, 5.4775877625060945, -3.2038551119840997], [0.0178078993926448, -0.0899551633944579, 7.145385962630186]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0878499416859495, 0.002992742632718229, -0.013031275275644334], [-0.018614797667499575, 5.518040703506716, -2.966588558768271], [0.011554422395759146, 0.3269295663980895, 7.349171181686932]], "pbc": [true, true, true]... | 0.563434 | 0.757201 | [
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0.037... | [
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0.044598... | 6 | 6 | 0.716088 | 0.211384 | 0.764837 | 0.203088 | mattergen | mattergen_base |
mtgn_2943659_Cu1Pd1Au2O4 | Cu1 Pd1 Au2 O4 | Cu2 Pd2 Au4 O8 | C2/m | 12 | 0.000058 | 2025-12-15 03:08:28 | 1,064 | 3.415399 | 3.245741 | 3.378686 | 0.169658 | 0.132945 | 0.036713 | 0.169658 | -37.91709 | 2.058896 | 1.764974 | 3.100777 | -38.148132 | 0.006472 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.036293506185299, 0.0059322472978508, -0.0059690618288586], [-1.5302287547409363, 6.049050088536241, -1.129373193500466], [0.0098714934836597, -0.1159468075919832, 5.63920017653882]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.068573927452395, 0.0054828659695692105, -0.005657318080160665], [-1.5477635304066923, 6.165273710278346, -1.1475721329600683], [0.010608726193858798, -0.13528828930600287, 5.638486773584816]], "pbc": [true, true, true... | 2.308216 | 3.100777 | [
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0.03... | [
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0.031... | 6 | 6 | 0.937128 | 0.152445 | 0.940695 | 0.136249 | mattergen | mattergen_base |
mtgn_3671965_Be2Cu2Te4 | Be2 Cu2 Te4 | Be4 Cu4 Te8 | C2/m | 12 | 0.003784 | 2025-12-15 09:37:25 | 1,064 | 3.003466 | 2.392038 | 2.610691 | 0.611428 | 0.218653 | 0.392775 | 0.611428 | -28.70869 | 1.989801 | 2.275884 | 1.836085 | -29.637243 | 0.016256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.731773688232444, -0.0005325348624063, -0.8497323933703065], [-0.5862024421304226, 6.1896630225203415, -2.5785065021696623], [-0.1021274147996386, -0.2223224057391075, 8.118067438729998]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.813305905668626, -0.0020387498968292774, -0.8716724976369606], [-0.5784135248865063, 6.338462150663769, -2.5438692104671707], [-0.15735778353193303, -0.19646134274444807, 8.094987837774012]], "pbc": [true, true, true]... | 2.033923 | 2.275884 | [
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0.0159195879... | [
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0.01593647... | 1 | 1 | 0.383257 | 0.322016 | 0.408065 | 0.374963 | mattergen | mattergen_base |
mtgn_1355915_Mg1Zn1Au6 | Mg1 Zn1 Au6 | Mg1 Zn1 Au6 | P4/mmm | 123 | 0.000117 | 2025-12-15 07:24:35 | 1,064 | 0.810151 | 0.810194 | 0.90832 | 0.000043 | 0.098126 | 0.09817 | 0.09817 | -23.942525 | 5.295927 | 5.288858 | 5.390774 | -24.602184 | 0.002014 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.06985214856026, 0.0001558433828358, 0.000640352593885], [-0.0003059329010925, 4.0693619322474905, -0.0009279041633514], [-0.0014578421606463, 0.0015754928171722, 8.138010043722671]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.137550787258898, 0.0003447731003334882, 0.0003510739607782789], [-0.0001246950755323054, 4.138004461862843, -0.0006545108866953103], [-0.0020732768797756766, 0.0021666214931188392, 8.223324927751005]], "pbc": [true, t... | 5.325186 | 5.390774 | [
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0.05843965... | [
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0.0623860116... | 6 | 6 | 0.315771 | 0.56033 | 0.316298 | 0.603856 | mattergen | mattergen_base |
mtgn_778383_Be1Si1Ag2O4 | Be1 Si1 Ag2 O4 | Be2 Si2 Ag4 O8 | I-4 | 82 | 0.004883 | 2025-12-15 09:09:59 | 1,064 | 2.192455 | 2.190607 | 2.191516 | 0.001848 | 0.000909 | 0.000939 | 0.001848 | -48.310157 | 0.018951 | 0.021432 | 0.027241 | -48.533894 | 0.003542 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.291850894908481, 0.0017891808973266, -2.3145193907027557], [-1.249198693639095, 4.108165211259233, -2.311563302539768], [-0.0101094683502428, -0.0165840659930448, 5.1176989916512685]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.331817377311403, 0.0021895748619607286, -2.336466862912252], [-1.2606220793605256, 4.147070639546304, -2.3337751713197123], [-0.017007363644286712, -0.02627600005307652, 5.153606789435258]], "pbc": [true, true, true],... | 0.022542 | 0.027241 | [
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-0.0610... | 0 | 0 | 0.102944 | 0.023878 | 0.081446 | 0.036438 | mattergen | mattergen_base |
mtgn_3544165_Mn6N2 | Mn6 N2 | Mn18 N6 | R-3c | 167 | 0.004832 | 2025-12-15 10:05:48 | 1,064 | 5.374716 | 5.341533 | 5.05734 | 0.033183 | 0.284194 | 0.317377 | 0.317377 | -71.639057 | 5.451209 | 5.422507 | 5.336926 | -72.937653 | 0.00912 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.065974061665165, 0.0037309457751301, 2.031877450965117], [1.5216641911539812, 3.771260102275968, 2.0309331559465487], [0.0426664643896386, 0.0303227118138213, 4.988732733968508]], "pbc": [true, true, true], "a": 4.545... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.166243176661525, 0.0035158499452974646, 2.0845930954125915], [1.5590517142499511, 3.864432141034842, 2.0833286145918364], [0.03787859590430542, 0.026738793422384683, 5.129926331927608]], "pbc": [true, true, true], "a"... | 5.403547 | 5.451209 | [
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0.0716586178... | 6 | 6 | 1.17267 | 1.28087 | 1.220075 | 1.302477 | mattergen | mattergen_base |
mtgn_3040205_Ti6N2 | Ti6 N2 | Ti6 N2 | P6_322 | 182 | 0.001446 | 2025-12-15 11:47:20 | 1,064 | 4.121982 | 4.740792 | 4.741352 | 0.61881 | 0.00056 | 0.61937 | 0.61937 | -70.738114 | 3.279915 | 3.594136 | 3.592119 | -71.652344 | 0.007249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.792591171680734, 0.0010474033120702, 0.000580223379054], [-0.0005069267624474, 4.40635149712933, -2.5416116499212], [-0.0006669654262004, -0.0015779390337023, 5.086635118522069]], "pbc": [true, true, true], "a": 4.792... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7820319616754166, 0.0011172901210399972, 0.0004964428984508497], [-0.00040524332404000214, 4.473295886043588, -2.580191820761418], [-0.0007614014372198665, -0.0015170344460472246, 5.1639944492397465]], "pbc": [true, t... | 3.488723 | 3.594136 | [
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-0.0049273412... | 6 | 6 | 0.544365 | 2.368927 | 0.548106 | 2.353641 | mattergen | mattergen_base |
mtgn_790872_Mn1Cd1Au2O4 | Mn1 Cd1 Au2 O4 | Mn1 Cd1 Au2 O4 | P2/m | 10 | 0.008641 | 2025-12-15 11:03:33 | 1,064 | 3.404271 | 3.563597 | 3.371183 | 0.159326 | 0.192414 | 0.033088 | 0.192414 | -42.893081 | 1.50458 | 0.634527 | 0.866417 | -40.962769 | 0.016426 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0665977727993017, -0.0003441658662699, 0.0004342363414706], [0.0012962991762936, 5.516196747792935, -1.9053123663194553], [-0.0002172199020504, -0.0391352951722725, 6.385433829279433]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.21665143783365, -0.0006535025331413485, 0.0005141908011239518], [0.0007669766137417251, 5.49207080441693, -1.9033073973060135], [-9.396174639742503e-05, -0.009466266765800571, 6.464595448416551]], "pbc": [true, true, ... | 1.001842 | 1.50458 | [
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0.030... | 6 | 6 | 0.627626 | 0.128519 | 0.685387 | 0.136815 | mattergen | mattergen_base |
mtgn_3578266_Mn1Cd1Ag2O4 | Mn1 Cd1 Ag2 O4 | Mn1 Cd1 Ag2 O4 | P2/m | 10 | null | 2025-12-15 11:15:02 | 1,064 | 3.386354 | 3.260134 | 3.46682 | 0.126219 | 0.206686 | 0.080466 | 0.206686 | -42.245845 | 0.495976 | 0.228641 | 0.194789 | -40.337227 | 0.011581 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.935406782063128, 0.4119778734223435, 0.6689276227713985], [-0.0342262960621768, 4.988705352210611, -2.920227274893811], [1.3427513261757134, 0.2011773855730953, 7.632291064467691]], "pbc": [true, true, true], "a": 3.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0140754712563513, 0.40575235798438847, 0.6572234703914182], [-0.04126591171527469, 5.028608749050717, -2.9126110117739925], [1.332686799277473, 0.23740989913020658, 7.6757085865583266]], "pbc": [true, true, true], "a"... | 0.306469 | 0.495976 | [
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-0.... | 6 | 6 | 0.622954 | 0.292186 | 0.59275 | 0.249563 | mattergen | mattergen_base |
mtgn_994348_Ba1Nb2O6 | Ba1 Nb2 O6 | Ba2 Nb4 O12 | Cm | 8 | 0.004264 | 2025-12-15 10:47:18 | 1,064 | 2.325991 | 2.329946 | 2.280842 | 0.003955 | 0.049104 | 0.045149 | 0.049104 | -77.681334 | 0.005911 | 0.007039 | 0.00627 | -76.261719 | 0.007847 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149310334162854, -0.0012796811338371, 0.0363898319070459], [-0.0220132828637402, 5.246302950096998, 2.732268159670342], [0.0110673159987231, 0.0291269463133518, 6.330243777654551]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.190845349344448, 0.0027718659341944966, 0.027796059445306796], [-0.02283886960042677, 5.271049366387216, 2.7416960500579455], [-0.0026712453590693676, -0.008308501563631058, 6.424223731817565]], "pbc": [true, true, tr... | 0.006407 | 0.007039 | [
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-... | 0 | 0 | 0.169864 | -0.000325 | 0.167407 | -0.015172 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3656252_Y6In2Ru1 | Y6 In2 Ru1 | Y6 In2 Ru1 | P-62m | 189 | 0.00193 | 2025-12-15 11:01:34 | 1,064 | 3.063884 | 3.382608 | 3.389638 | 0.318724 | 0.00703 | 0.325753 | 0.325753 | -56.140679 | 4.024287 | 4.460139 | 4.462852 | -56.892273 | 0.007014 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.825693130107493, 0.0001088881196801, -0.0003485068369127], [-0.0004831538137223, 7.394505408143532, -4.266753076985014], [0.0004289866180392, -0.0008790056242662, 8.535578111285442]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.830181875149406, 8.411000168737935e-05, -0.0002441284717669833], [-0.0006521560710898296, 7.550757625234726, -4.3584445894329615], [0.0006723942485555002, -0.0004568485459624348, 8.719769868839743]], "pbc": [true, tru... | 4.315759 | 4.462852 | [
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-0.05880942791... | 6 | 6 | 0.38969 | 2.666608 | 0.376881 | 2.492554 | mattergen | mattergen_base |
mtgn_3516652_Li2Ga2Te4 | Li2 Ga2 Te4 | Li2 Ga2 Te4 | Pmc2_1 | 26 | -0.000278 | 2025-12-15 10:54:12 | 1,064 | 3.239648 | 3.037507 | 3.173961 | 0.202142 | 0.136454 | 0.065687 | 0.202142 | -27.087579 | 0.24356 | 0.319291 | 0.234155 | -27.386623 | 0.013347 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.267576907653911, -4.51161111674e-05, 0.0005304693774472], [-0.0004633493684528, 7.161605616297651, -0.0079126436806167], [-0.0003930872618563, 0.0040743984279015, 7.690325113202785]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.33372475308647, 0.0002560864062905113, 0.0001832563681380503], [3.561969414159994e-05, 7.253565694747572, -0.013490357231217496], [-0.0010438058690913838, -0.0017467638742111949, 7.833195587883838]], "pbc": [true, tru... | 0.265669 | 0.319291 | [
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0.03683223... | [
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0.03809... | 1 | 1 | 0.180582 | 0.133039 | 0.173231 | 0.166423 | mattergen | mattergen_base |
mtgn_784366_Ga2Ag2Te4 | Ga2 Ag2 Te4 | Ga2 Ag2 Te4 | P2/c | 13 | 0.005045 | 2025-12-15 11:17:20 | 1,064 | 3.957408 | 3.805226 | 3.485556 | 0.152183 | 0.31967 | 0.471853 | 0.471853 | -25.35046 | 0.434375 | 0.481916 | 0.531881 | -26.22571 | 0.037618 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.161850590167676, -0.0099968434680863, 0.0103340519789188], [0.0110259198691626, 6.2929025570190005, -0.0260450993412219], [-0.016007648647343, -0.0447854577976737, 5.935746423733245]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.657867230642433, -0.006468516406967844, 0.01702143167834987], [0.015373548266462226, 6.394349297144193, 0.008508370428784256], [-0.010535725567936735, -0.011716293125197525, 6.130778737953914]], "pbc": [true, true, tr... | 0.482724 | 0.531881 | [
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0.051189053... | 1 | 1 | 0.157715 | 0.348823 | 0.222395 | 0.546346 | mattergen | mattergen_base |
mtgn_2936571_Rb1Sr1H6Rh1 | Rb1 Sr1 H6 Rh1 | Rb1 Sr1 H6 Rh1 | P3m1 | 156 | 0.003004 | 2025-12-15 11:07:41 | 1,064 | 1.996653 | 2.128179 | 2.127897 | 0.131526 | 0.000282 | 0.131244 | 0.131526 | -33.680406 | 0.004708 | 0.00679 | 0.006791 | -33.860683 | 0.019989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.362364817726027, -0.0124882143795164, 0.0073903607602565], [0.0164057162419294, 4.580666291202191, -2.6286469360749485], [-0.0052702237380416, -0.014266739015006, 5.283459379045625]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.706725279166558, -0.014526945513987437, 0.00838595123862857], [0.015469535751850063, 4.656536707681403, -2.6725013376418993], [-0.004749653003423697, -0.015522679554376462, 5.369828719227949]], "pbc": [true, true, tru... | 0.006096 | 0.006791 | [
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-0.0231365... | 6 | 6 | 0.69449 | 0.613187 | 0.630948 | 0.54137 | mattergen | mattergen_base |
mtgn_3539811_V4As4 | V4 As4 | V4 As4 | P2_13 | 198 | -0.000711 | 2025-12-15 11:51:12 | 1,064 | 4.600063 | 4.600183 | 4.600034 | 0.00012 | 0.000148 | 0.000028 | 0.000148 | -57.562625 | 1.843334 | 1.843307 | 1.842747 | -58.906013 | 0.020601 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.802200971440559, -0.0019704666329205, 0.003391222980017], [0.0019490510281436, 4.802103037046605, -0.0013635830327935], [-0.0034165560677904, 0.0013160935135901, 4.802143295191238]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.880245504245176, -0.0019691752756961244, 0.0035381685886348687], [0.002013873125839455, 4.8797807961863375, -0.0013831249858203417], [-0.0033805090950948845, 0.001340052149822967, 4.880555312257879]], "pbc": [true, tr... | 1.843129 | 1.843334 | [
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0.09016171... | 6 | 6 | 0.252514 | 2.131274 | 0.278173 | 2.212086 | mattergen | mattergen_base |
mtgn_3552241_Na2Be2H5 | Na2 Be2 H5 | Na4 Be4 H10 | C2 | 5 | 0.010009 | 2025-12-15 10:43:53 | 1,064 | 1.74612 | 2.196621 | 1.917763 | 0.450501 | 0.278859 | 0.171643 | 0.450501 | -27.763833 | 0.027117 | 0.073795 | 0.130438 | -27.867313 | 0.078139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6267017399158004, -0.0016478557073952, -1.3466522945463768], [-0.4768253926098752, 9.088254824128374, -1.289716620697906], [-0.653924463276275, -0.3606874813274146, 3.809146417806176]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7790652325005842, -0.0005193832156258544, -1.4012384356605188], [-0.4719937278143293, 8.815700213774289, -1.2827935225681093], [-0.6672847044398874, -0.32299680795549646, 4.001780992146918]], "pbc": [true, true, true]... | 0.077117 | 0.130438 | [
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-0.06865... | 6 | 6 | 0.143089 | 0.463874 | 0.14491 | 0.510336 | mattergen | mattergen_base |
mtgn_1316237_Na2Ge1F6 | Na2 Ge1 F6 | Na2 Ge1 F6 | P-31m | 162 | 0.003981 | 2025-12-15 11:26:47 | 1,064 | 1.430804 | 1.441284 | 1.441215 | 0.01048 | 0.000069 | 0.010411 | 0.01048 | -42.019805 | 0.000629 | 0.000624 | 0.000624 | -42.439644 | 0.01266 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5730994376453715, 0.0046816815993862, -0.0004746238392268], [-0.0061478024245004, 4.592821973136512, -2.6559371067901245], [0.0005329706468873, 0.0028298609986065, 5.303995312390795]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.648332415659108, 0.0036482815979160944, -0.0007118050819137564], [-0.007237612569839939, 4.672077070929091, -2.703490124911268], [0.0002760469972147368, 0.002069695138898434, 5.3975625252294455]], "pbc": [true, true, ... | 0.000626 | 0.000629 | [
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mtgn_652738_Y4Pt3Au1 | Y4 Pt3 Au1 | Y4 Pt3 Au1 | Pmm2 | 25 | 0.000006 | 2025-12-15 11:25:28 | 1,064 | 3.446501 | 2.951259 | 3.400736 | 0.495242 | 0.449477 | 0.045765 | 0.495242 | -56.505807 | 2.941287 | 2.899678 | 4.495821 | -56.619015 | 0.005558 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.671786252086185, -0.0002715473236186, -0.0005147027965095], [0.0002043650377098, 4.549198280017807, 0.0002090299866917], [0.002561204724614, -0.0008838769732146, 10.473218900084932]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.773858264023732, -0.00023010329211651956, -0.00032982661532007774], [0.000265755553721409, 4.572469363798854, 0.00016995174877528686], [0.003183917057361527, -0.0009850850499572607, 10.65484116720667]], "pbc": [true, ... | 3.445595 | 4.495821 | [
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0.02589787740... | 6 | 6 | 0.425629 | 3.638289 | 0.381698 | 3.627241 | mattergen | mattergen_base |
mtgn_3052284_Rb1Cd1Rh1F6 | Rb1 Cd1 Rh1 F6 | Rb1 Cd1 Rh1 F6 | P312 | 149 | -0.00311 | 2025-12-15 10:47:04 | 1,064 | 1.653847 | 1.653968 | 1.58493 | 0.000121 | 0.069038 | 0.068917 | 0.069038 | -38.574706 | 0.003023 | 0.003053 | 0.001767 | -39.387642 | 0.003708 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.752877467127539, 0.0011961907644002, -0.0010305117113984], [-2.8764093190843467, 4.981831636832038, 0.0002381615406265], [-0.0009852669465, 0.0004154054496623, 5.880980282190322]], "pbc": [true, true, true], "a": 5.75... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.750103600728864, 0.001819838293182476, 4.266483962654052e-05], [-2.8744817618463263, 4.980820054056658, 0.001000917322636491], [0.00015760769843505814, 0.0019568427505478976, 6.036736542393124]], "pbc": [true, true, t... | 0.002614 | 0.003053 | [
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mtgn_3066657_Rb1W1Br6 | Rb1 W1 Br6 | Rb3 W3 Br18 | R-3m | 166 | 0.003088 | 2025-12-15 11:15:00 | 1,064 | 2.335759 | 2.294304 | 2.547581 | 0.041455 | 0.253277 | 0.211822 | 0.253277 | -30.022002 | 0.198415 | 0.188227 | 0.22753 | -30.121859 | 0.011945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.312680016893124, -0.0128256566105657, 3.330408878671187], [2.2926086089212045, 5.881987149026154, 3.331052055843527], [-0.0189148748821377, -0.012597475360033, 7.651684964414258]], "pbc": [true, true, true], "a": 7.13... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.416821114880821, -0.012276038473922609, 3.386035654979895], [2.3306606349358785, 5.979659599190368, 3.3875989610781754], [-0.07056383477078872, -0.046650560536683656, 7.8766327911112]], "pbc": [true, true, true], "a":... | 0.204724 | 0.22753 | [
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0.06... | 6 | 6 | 0.111439 | 0.089887 | 0.119155 | 0.087976 | mattergen | mattergen_base |
mtgn_3069085_Ca2Mn2P2H2 | Ca2 Mn2 P2 H2 | Ca2 Mn2 P2 H2 | P4/nmm | 129 | 0.000007 | 2025-12-15 10:46:42 | 1,064 | 3.872293 | 3.869916 | 3.646843 | 0.002377 | 0.223073 | 0.22545 | 0.22545 | -45.221176 | 1.65513 | 1.656728 | 0.663601 | -45.532402 | 0.023945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.720463289697799, 0.0010291165514581, -0.0015415348608052], [-0.0010180001068156, 3.720889709553249, 0.0004135307957061], [0.0032887186722867, -0.0008898806209194, 8.058700414977848]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7488444495556705, 0.001434542855916103, -0.0015181326877100692], [-0.0006280549797459692, 3.7490938251995445, 0.0004593334704853354], [0.0035023058873653126, -0.0008177058215152304, 8.370302008786007]], "pbc": [true, ... | 1.325153 | 1.656728 | [
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0.0657314... | 6 | 6 | 0.225774 | 0.710548 | 0.235596 | 0.696512 | mattergen | mattergen_base |
mtgn_783761_Ga1Cu1Ge2As4 | null | null | null | null | null | 2025-12-15 12:08:28 | null | null | null | null | null | null | null | null | null | null | null | null | -35.758621 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.200359636903838, 0.013985303926480423, -2.357316131384925], [-1.0931413433420323, 5.084022464475114, -2.356623887830184], [0.02141834103923896, 0.026876063271150264, 6.950911470622501]], "pbc": [true, true, true], "a"... | null | null | [
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0.0529608279... | null | 6 | null | 0.300921 | 0.512351 | null | null | mattergen | mattergen_base |
mtgn_1366371_Ba1Mn1In1H6 | Ba1 Mn1 In1 H6 | Ba1 Mn1 In1 H6 | P3m1 | 156 | 0.004231 | 2025-12-15 11:02:04 | 1,064 | 2.980493 | 3.322781 | 3.315588 | 0.342288 | 0.007192 | 0.335095 | 0.342288 | -34.884173 | 0.259689 | 0.732715 | 0.734319 | -35.535789 | 0.031219 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.272055050717193, 0.0022963722389507, 0.0015875884677555], [5.21274608554e-05, 4.089019928345303, 2.357777000782354], [0.0009798456929723, 0.0025690019158993, 4.721235101081734]], "pbc": [true, true, true], "a": 5.2720... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.249765129368442, 0.0015486057995203089, 0.0028291258892935724], [-4.522715098482413e-05, 4.2204494079392285, 2.4328585042541433], [0.002040248901846082, 0.0034109311021115547, 4.870262033749918]], "pbc": [true, true, ... | 0.575574 | 0.734319 | [
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mtgn_873450_V7W1 | V7 W1 | V14 W2 | Cmmm | 65 | 0.000064 | 2025-12-15 11:49:02 | 1,064 | 4.889845 | 4.575394 | 5.050673 | 0.314451 | 0.475279 | 0.160828 | 0.475279 | -75.706433 | 2.248885 | 1.27919 | 1.132473 | -76.817116 | 0.001659 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.15912645169611, -0.0058475491038668, 0.0022147122579425], [0.0076645581368758, 4.863305227147911, -1.744974281816584], [-0.00295776886974, -0.0320776660622764, 5.1670923702313]], "pbc": [true, true, true], "a": 4.1591... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2856037045915025, -0.004117564157375482, 0.003656648251087856], [0.009425556650712522, 4.946330992084327, -1.7405001835631444], [-0.0012713368671730687, -0.002743194067043804, 5.237145208311147]], "pbc": [true, true, ... | 1.553516 | 2.248885 | [
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0.065463145057... | 6 | 6 | 0.954083 | 3.972466 | 0.852326 | 3.562062 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_1366630_Ta1In1Cl6 | Ta1 In1 Cl6 | Ta1 In1 Cl6 | P312 | 149 | 0.003068 | 2025-12-15 11:11:23 | 1,064 | 2.319183 | 2.323494 | 2.435413 | 0.004311 | 0.111918 | 0.116229 | 0.116229 | -35.25117 | 0.024707 | 0.025027 | 0.03057 | -35.405239 | 0.027551 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.664984881687031, -0.0070951898659644, 0.039690101988845], [-3.3006703122370777, 5.802173940401872, 0.0209295253805798], [-0.0138058996799756, -0.0225764420606133, 6.474747139896715]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.906772524244333, -0.008824631281424649, 0.03656554079735627], [-3.4216988333698817, 6.011839702436468, 0.020423012759125857], [-0.01758820726880825, -0.026003921461016807, 6.524490658139799]], "pbc": [true, true, true... | 0.026768 | 0.03057 | [
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mtgn_3407378_Ba1Na1In1F6 | Ba1 Na1 In1 F6 | Ba1 Na1 In1 F6 | P312 | 149 | 0.000763 | 2025-12-15 12:08:23 | null | null | null | null | null | null | null | null | null | null | null | null | -44.726555 | 0.007896 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.544596451665504, -0.0010623943588012, -0.0006840716843037], [0.0006185346389495, 5.02863427839519, -2.9034552844192616], [-0.0009267133634501, -0.0005564208608405, 5.806333644583051]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.552806583398165, -0.00032258692868782817, 6.177257049099439e-05], [0.000904251806518092, 5.06752090857867, -2.9245743197056506], [-0.0001409820924425013, 0.0007024716942441087, 5.850755149761303]], "pbc": [true, true,... | null | null | [
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mtgn_571831_Li1Ge3N4 | Li1 Ge3 N4 | Li1 Ge3 N4 | P-43m | 215 | null | 2025-12-15 10:45:10 | 1,064 | 2.381658 | 2.413287 | 2.379764 | 0.031629 | 0.033523 | 0.001894 | 0.033523 | -48.855466 | 0.876637 | 0.86003 | 0.876285 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.534716077321714, -0.0012309790805053, 0.0054650622825196], [0.0036498300522933, 4.534483125400157, 0.000389981895773], [-0.007747134342082, 0.0017877605332602, 4.534971102416958]], "pbc": [true, true, true], "a": 4.53... | null | 0.870984 | 0.876637 | null | [
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mtgn_3569604_Li1Hf2Sc1N4 | Li1 Hf2 Sc1 N4 | Li1 Hf2 Sc1 N4 | P2/m | 10 | 0.004619 | 2025-12-15 10:44:35 | 1,064 | 4.13197 | 3.406477 | 3.747343 | 0.725493 | 0.340867 | 0.384627 | 0.725493 | -74.408262 | 0.708221 | 0.917869 | 0.788278 | -74.585846 | 0.004381 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1831517496200106, 0.0006842397881746, -0.0015652617206144], [-0.0027644639253204, 5.169149965254786, -1.776892990948057], [0.0015862849228935, 0.0108953005279556, 5.427120772481002]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.210855624472793, 0.0007526492194760755, -0.001543486091030596], [-0.00270420540096509, 5.203034935497394, -1.7917961020646753], [0.0016668962254138544, 0.017868837484006736, 5.4928094581144515]], "pbc": [true, true, t... | 0.80479 | 0.917869 | [
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0.087... | 0 | 0 | 0.278252 | 1.269042 | 0.289697 | 1.468707 | mattergen | mattergen_base |
mtgn_3336496_Ca1Mn1Cd2O4 | Ca1 Mn1 Cd2 O4 | Ca2 Mn2 Cd4 O8 | I-4m2 | 119 | 0.003478 | 2025-12-15 10:47:04 | 1,064 | 2.357525 | 2.325875 | 2.438588 | 0.031649 | 0.112713 | 0.081064 | 0.112713 | -44.654937 | 0.073637 | 0.08715 | 0.1213 | -44.366741 | 0.011368 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.300483449937387, -0.0001004559239969, -1.931010259666142], [-0.8679756759662471, 4.20936346111356, -1.9329191704390953], [-0.0111390992189708, -0.0085766005579343, 5.728916051935821]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.315463435990334, -7.876724259374877e-05, -1.9378320268136993], [-0.8713740876220423, 4.225252198147535, -1.940630743957554], [0.013471807797326126, 0.02048296316390558, 5.804040273614501]], "pbc": [true, true, true], ... | 0.094029 | 0.1213 | [
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mtgn_3499090_Rb1Sr1Pb2O5 | Rb1 Sr1 Pb2 O5 | Rb1 Sr1 Pb2 O5 | P4/mmm | 123 | 0.003766 | 2025-12-15 10:59:51 | 1,064 | 2.341959 | 2.341935 | 2.189734 | 0.000024 | 0.152201 | 0.152225 | 0.152225 | -47.837587 | 0.07466 | 0.074575 | 0.020893 | -48.054604 | 0.007603 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.31975974133091, 0.0004173532316319, -0.0029864629854972], [-0.0002505738195055, 4.319739128994163, 0.000707069904666], [0.0040966302405732, -0.0006227691134947, 8.537337248570672]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.310128720809513, 0.0003345980812391229, -0.0026932210767119987], [-0.0003318161428002067, 4.310339319134035, 0.0006736599161435955], [0.004839397124337437, -0.0007499169099812558, 8.801955709581359]], "pbc": [true, tr... | 0.056709 | 0.07466 | [
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mtgn_3276618_Ga4N4 | Ga4 N4 | Ga4 N4 | Pnma | 62 | null | 2025-12-15 12:06:49 | 1,064 | 2.63526 | 2.432034 | 2.447675 | 0.203225 | 0.01564 | 0.187585 | 0.203225 | -47.54176 | 0.05286 | 0.013816 | 0.020264 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.315243857383586, -0.0017773055013981, -0.0002380544323462], [0.0033127044017223, 5.473645031719555, -0.0016368493442443], [0.0026486845881532, 0.0016018637011847, 6.014679521861445]], "pbc": [true, true, true], "a": 3... | null | 0.02898 | 0.05286 | null | [
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mtgn_3384692_Li2Cu2O4 | Li2 Cu2 O4 | Li2 Cu2 O4 | P-1 | 2 | 0.001259 | 2025-12-15 11:08:06 | 1,064 | 2.300787 | 3.69058 | 3.230544 | 1.389794 | 0.460036 | 0.929758 | 1.389794 | -39.717342 | 0.338406 | 0.389207 | 0.862099 | -40.606022 | 0.039647 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3383989741263473, 0.0609488905382214, -0.1415832941818451], [-1.8889981902088644, 4.776082707068175, -1.3738714750761882], [-0.049098069062898, 0.0137718136693785, 5.0538662117147926]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4257798644483444, 0.031650163842956325, -0.17386119407573808], [-1.9692566742420077, 4.809847299195843, -1.3979392418660184], [-0.09535048210694794, 0.0015151695361709785, 5.161234276478385]], "pbc": [true, true, true... | 0.529904 | 0.862099 | [
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mtgn_652421_Rb1Sr1Rh1F6 | Rb1 Sr1 Rh1 F6 | Rb1 Sr1 Rh1 F6 | P312 | 149 | 0.001104 | 2025-12-15 11:49:36 | 1,064 | 1.553416 | 1.58095 | 1.580918 | 0.027534 | 0.000032 | 0.027502 | 0.027534 | -44.390186 | 0.001642 | 0.001803 | 0.001803 | -45.050156 | 0.001689 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.855697169673091, -0.0007015720120589, 0.0038154033817375], [-0.0002209422758212, 5.15460656573729, 2.9799622388153377], [-0.0031289180297396, -0.0057404359869545, 5.9540302785310715]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.908159555766903, -0.00031642839949548205, 0.004916122026451642], [0.0006665896025198573, 5.183717883429457, 2.9983112550889035], [-0.0020612221451585225, -0.0042715096866803035, 5.988094055153224]], "pbc": [true, true... | 0.001749 | 0.001803 | [
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mtgn_3295652_Ba1Li1Mn1F6 | Ba1 Li1 Mn1 F6 | Ba2 Li2 Mn2 F12 | Cm | 8 | 0.003189 | 2025-12-15 11:54:53 | 1,064 | 1.603193 | 1.742559 | 1.733296 | 0.139367 | 0.009263 | 0.130103 | 0.139367 | -50.860195 | 0.005177 | 0.003644 | 0.003894 | -49.944233 | 0.01077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.293992435741278, -0.0195294820806395, 0.016980437590872], [2.1679819017173547, 4.380454113275842, 0.3647466379696309], [-0.0238561787104115, 0.0310246957408247, 6.307931990241378]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2593280810041625, -0.019916695858213023, 0.0165226906096799], [2.1504436391448203, 4.440062353676599, 0.33287935415091663], [-0.025077403023333555, -0.024220669633878585, 6.435295777462598]], "pbc": [true, true, true]... | 0.004239 | 0.005177 | [
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mtgn_3451432_Rb1W1Cl6 | Rb1 W1 Cl6 | Rb4 W4 Cl24 | F-43m | 216 | -0.000417 | 2025-12-15 11:10:05 | 1,064 | 2.009577 | 2.00515 | 1.981089 | 0.004428 | 0.02406 | 0.028488 | 0.028488 | -34.242198 | 0.031648 | 0.032018 | 0.036268 | -34.291035 | 0.011032 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.120342596969367, 0.0106884672476941, -3.465516086843529], [-1.9836645612602282, 5.7934718352395596, -3.4723579921922934], [-0.0216821695682684, -0.0344413878095104, 7.088940352421674]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.234615136318474, 0.01254445322812926, -3.5291057655577065], [-2.019966914466026, 5.901548326300161, -3.5375458813718352], [-0.016115860732042974, -0.028502338820148004, 7.229599129190759]], "pbc": [true, true, true], ... | 0.033311 | 0.036268 | [
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mtgn_3452427_Na2Fe1Sb1O5 | Na2 Fe1 Sb1 O5 | Na2 Fe1 Sb1 O5 | P1 | 1 | null | 2025-12-15 11:48:56 | 1,064 | 2.153203 | 2.490043 | 2.254118 | 0.33684 | 0.235925 | 0.100915 | 0.33684 | -52.66738 | 0.013515 | 0.031847 | 0.015749 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.611675240151979, 0.0036111024931089, -2.7566715375622355], [-1.8105649700125237, 4.90663842993481, -1.9574699093563495], [-0.1072426516944645, -0.0583281544380721, 5.385450887417099]], "pbc": [true, true, true], "a": ... | null | 0.02037 | 0.031847 | null | [
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mtgn_3603524_Na6Te3 | Na6 Te3 | Na6 Te3 | P-62m | 189 | 0.002444 | 2025-12-15 14:25:48 | 1,064 | 2.5142 | 2.465107 | 2.464824 | 0.049093 | 0.000283 | 0.049376 | 0.049376 | -25.519122 | 0.024501 | 0.018782 | 0.018865 | -25.443682 | 0.00826 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.63608458862558, 0.0074538989840371, -0.0060962266857508], [-0.0169034577736733, 6.9115108697077146, -4.000121722973591], [0.0110589546922678, 0.0081622451064993, 7.974430763621407]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.707284636071142, 0.006963763556874726, -0.007014820544223929], [-0.017470345901224163, 7.063763653865548, -4.094732424354397], [0.009898869496825499, 0.012057305875885846, 8.169460656463327]], "pbc": [true, true, true... | 0.020716 | 0.024501 | [
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0.001705540... | 1 | 1 | -0.211105 | 0.372045 | -0.340537 | 0.326276 | mattergen | mattergen_base |
mtgn_773495_Mn2Sb4Rh2 | Mn2 Sb4 Rh2 | Mn1 Sb2 Rh1 | P-3m1 | 164 | 0.007448 | 2025-12-15 13:15:55 | 1,064 | 4.808397 | 4.803887 | 5.129474 | 0.00451 | 0.325587 | 0.321078 | 0.325587 | -50.995771 | 2.686592 | 2.68569 | 2.245708 | -51.674553 | 0.004999 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1048905243432685, -0.0025390978965034, 0.0004042807598039], [-2.0509191802043087, 3.5562386189458444, 0.0001368015236778], [-0.0037971759481684, 0.0012326431687904, 10.68791221552689]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.122469065735166, -0.0022242656149276075, 0.0009391053879412874], [-2.0594198617577257, 3.571114564885913, -0.0005039215757562796], [-0.0024634694614963093, 9.023305475561018e-05, 10.981658736746553]], "pbc": [true, tr... | 2.53933 | 2.686592 | [
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0.089748402... | 6 | 6 | 0.499232 | 0.357804 | 0.481839 | 0.335698 | mattergen | mattergen_base |
mtgn_3412066_Ba1Cu1H6Ir1 | Ba1 Cu1 H6 Ir1 | Ba2 Cu2 H12 Ir2 | C2/m | 12 | 0.00818 | 2025-12-15 12:55:59 | 1,064 | 2.721955 | 2.472989 | 2.475318 | 0.248966 | 0.002329 | 0.246637 | 0.248966 | -37.48748 | 0.023219 | 0.013243 | 0.014119 | -37.62252 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.707423701932811, -0.3382435563602016, -1.5658465622744515], [-1.511658653366214, 4.778500011614517, 0.5391644719476922], [-0.3200683273464148, 0.4969888516702521, 4.999698237959302]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.727931320628887, -0.10686785749809592, -1.3635593773828638], [-1.4171542752575026, 4.817001294384667, 0.06238062207514293], [-0.10807750493781422, 0.06050833810979826, 5.017584161949599]], "pbc": [true, true, true], "... | 0.01686 | 0.023219 | [
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-0.034987... | 6 | 6 | 0.313157 | 0.343946 | 0.327024 | 0.330837 | mattergen | mattergen_base |
mtgn_3562592_Rb1Rh1Pb1F6 | Rb1 Rh1 Pb1 F6 | Rb1 Rh1 Pb1 F6 | P312 | 149 | -0.000106 | 2025-12-15 12:46:16 | 1,064 | 1.650882 | 1.713598 | 1.713568 | 0.062716 | 0.000029 | 0.062686 | 0.062716 | -41.917708 | 0.003362 | 0.004085 | 0.004085 | -42.54665 | 0.001478 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.79449720058377, 0.0039501331811648, 0.0008295948247891], [-0.002538094146229, 5.204915890577332, -3.0015811108704233], [0.0006118721930432, -0.0004966510957468, 6.011531938551312]], "pbc": [true, true, true], "a": 5.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.834551653090591, 0.005516077687848787, 0.0011023925458514166], [-0.0013181913886238425, 5.247646282697053, -3.0286826351813194], [0.0008922246538190445, -0.0019710005671464154, 6.0632608703086]], "pbc": [true, true, t... | 0.003844 | 0.004085 | [
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-0.10641... | 6 | 6 | 0.129406 | 0.050425 | 0.132823 | 0.050981 | mattergen | mattergen_base |
mtgn_674204_Ta1Tl2Ni2S4 | Ta1 Tl2 Ni2 S4 | Ta2 Tl4 Ni4 S8 | C2/m | 12 | 0.004236 | 2025-12-15 14:10:32 | 1,064 | 3.923221 | 4.236128 | 3.877609 | 0.312907 | 0.358519 | 0.045612 | 0.358519 | -48.938876 | 2.395238 | 3.064862 | 2.037879 | -49.784222 | 0.039851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4718722473000403, -0.0081479409326324, -0.0011575908033651], [-1.7479258900932313, 6.287432424124514, -1.7935450245819613], [-0.0034916046125976, -0.0355051298625957, 7.801925738828271]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.546742869618639, -0.0005404484334931834, 0.0001145328676548239], [-1.7724002362104676, 6.315703271566017, -1.7845741313361945], [-0.0006189740050164698, 0.054458689014540484, 8.072727875855216]], "pbc": [true, true, t... | 2.499327 | 3.064862 | [
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0.077923... | 6 | 6 | 0.656312 | 0.29014 | 0.666923 | 0.318787 | mattergen | mattergen_base |
mtgn_3455753_Na3Cu2As4 | Na3 Cu2 As4 | Na6 Cu4 As8 | C2/m | 12 | -0.000036 | 2025-12-15 14:13:34 | 1,064 | 4.809179 | 4.054554 | 3.952999 | 0.754624 | 0.101555 | 0.856179 | 0.856179 | -32.448274 | 1.232477 | 0.834753 | 1.429826 | -33.267494 | 0.029152 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.093668555968377, 0.0041637212438813, -0.0018126831049683], [-2.043408008729358, 5.378330567233808, -0.8083634703248217], [-0.0139073543418198, -0.028955839032686, 7.702577921378308]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.208946835899744, 0.0013930498510490415, 0.0026839250542659747], [-2.1054759697330483, 5.371710238316292, -0.9043382439188036], [-0.0055044695054951975, -0.1439472045934732, 7.832624260930981]], "pbc": [true, true, tru... | 1.165685 | 1.429826 | [
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0.0097044... | 6 | 6 | 0.408166 | 0.400422 | 0.365624 | 0.402463 | mattergen | mattergen_base |
mtgn_792717_Ba2Zn2O4 | Ba2 Zn2 O4 | Ba2 Zn2 O4 | P4/nmm | 129 | 0.003942 | 2025-12-15 12:28:23 | 1,064 | 2.212586 | 2.212586 | 2.248319 | 0 | 0.035733 | 0.035733 | 0.035733 | -41.575922 | 0.006101 | 0.006124 | 0.006138 | -42.033287 | 0.004512 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9802369404715185, -0.0032190863626575, 0.0028770111463907], [0.0035912192416634, 3.976991926688111, 0.0018226372779245], [-0.0054567685908951, -0.0034218147606269, 7.8176289799000225]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.018293025863871, -0.003439752942768247, 0.0027750779725361657], [0.003436300668674659, 4.015559586733334, 0.0016799865687628656], [-0.005738347365063446, -0.0037540375320286924, 7.856542465798228]], "pbc": [true, true... | 0.006121 | 0.006138 | [
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mtgn_875670_Nb6Co1Ge2 | Nb6 Co1 Ge2 | Nb6 Co1 Ge2 | P-62m | 189 | -0.001082 | 2025-12-15 13:46:32 | 1,064 | 5.508316 | 5.412532 | 5.412025 | 0.095784 | 0.000507 | 0.096291 | 0.096291 | -80.316013 | 4.648962 | 3.836014 | 3.835625 | -79.823288 | 0.006775 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.398234687754177, 0.0013156308264081, -0.0001334193246229], [-0.0021973425786092, 6.104939864705294, 3.5246092443114483], [0.0002818627731594, -0.000268846374435, 7.049402772522903]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4655621379172628, 0.0013635123598682527, -0.0001327371936089004], [-0.0021787553394439834, 6.171494236053637, 3.5630473481904397], [0.0002916300101585567, -0.00023791351883863468, 7.126222342926322]], "pbc": [true, tr... | 4.106867 | 4.648962 | [
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0.0690907827... | 6 | 6 | 0.665447 | 2.815173 | 0.69654 | 2.801174 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_3246860_Ba2Os1O6 | Ba2 Os1 O6 | Ba8 Os4 O24 | Fm-3m | 225 | 0.000002 | 2025-12-15 12:42:45 | 1,064 | 3.234563 | 3.235342 | 3.234626 | 0.000779 | 0.000716 | 0.000063 | 0.000779 | -61.4437 | 0.109087 | 0.109262 | 0.109116 | -61.639469 | 0.005121 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.066744686085715, -0.0269612769173143, -2.9135143607840175], [-3.3633013884079674, 4.78040136840222, -0.0293568946143553], [-0.0089599612260137, 0.0282557044775072, 5.845273253561062]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1192097603063536, -0.028244641694715973, -2.9437504169248405], [-3.399033585004472, 4.8297148200381566, -0.0295877727265294], [-0.008628832501356268, 0.02894201519897981, 5.906677941287776]], "pbc": [true, true, true]... | 0.109155 | 0.109262 | [
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-0.052... | 6 | 6 | 0.414555 | 0.110019 | 0.389377 | 0.103259 | mattergen | mattergen_base |
mtgn_2946718_Ba2Pd1F6 | Ba2 Pd1 F6 | Ba2 Pd1 F6 | P-1 | 2 | 0.003382 | 2025-12-15 12:29:49 | 1,064 | 1.722907 | 1.716539 | 1.770595 | 0.006368 | 0.054056 | 0.047688 | 0.054056 | -46.732889 | 0.002902 | 0.002476 | 0.00288 | -47.087872 | 0.016825 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.541495688078237, -0.0768224609900583, -0.7172183213305522], [-0.1826306900274761, 4.564487229609296, -1.8294327255718508], [-0.3872067760188164, 0.252002233517461, 7.645231699342186]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5536046413422, -0.1371687852908084, -0.7273001634279948], [-0.22640305174599842, 4.65346897991801, -1.7556152851563591], [-0.39638955133298215, 0.4087128753027884, 7.705776567480329]], "pbc": [true, true, true], "a": ... | 0.002753 | 0.002902 | [
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-0.11... | 6 | 6 | 0.05971 | -0.017484 | 0.061034 | -0.015561 | mattergen | mattergen_base |
mtgn_3471963_Mn1H2Pd5 | Mn1 H2 Pd5 | Mn2 H4 Pd10 | Cmmm | 65 | -0.000018 | 2025-12-15 12:25:08 | 1,064 | 3.861362 | 4.57433 | 4.816966 | 0.712968 | 0.242636 | 0.955604 | 0.955604 | -43.100482 | 3.846078 | 3.572436 | 4.222803 | -43.130951 | 0.005978 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9631739087699263, 0.0003062147354005, -0.0056754345957858], [-0.0016781242126465, 3.7476033911181204, -1.2380700563610272], [0.0083321048410438, -0.0018234228641786, 6.262515625809666]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.048338014494906, 0.00015164634813788933, -0.005246485892525349], [-0.002025346284093205, 3.7979743996980853, -1.2572934641661728], [0.009376328103535685, 0.009375249680127838, 6.393782897182224]], "pbc": [true, true, ... | 3.880439 | 4.222803 | [
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0.013616390... | 6 | 6 | 1.400857 | 0.909065 | 1.401473 | 0.808795 | mattergen | mattergen_base |
mtgn_1283386_Sr2Zn2Ge2F2 | Sr2 Zn2 Ge2 F2 | Sr2 Zn2 Ge2 F2 | P4/nmm | 129 | null | 2025-12-15 13:27:38 | 1,064 | 2.422554 | 2.423101 | 3.29206 | 0.000547 | 0.868959 | 0.869505 | 0.869505 | -31.005233 | 0.341128 | 0.340762 | 0.122294 | -31.871777 | 0.005006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.047979936565471, -0.0028138513076977, 0.0007915426856738], [0.0025388920238437, 4.047289128077067, 0.0006687203872169], [-0.0026158726568512, -0.0032893608497396, 9.581981092329555]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.080343717906854, -0.0027644089834942204, 0.0011906766081459753], [0.00263145933465527, 4.0798109896394426, 0.0011214080276605474], [-0.0017068808502744594, -0.0022571937144785273, 9.68749417548411]], "pbc": [true, tru... | 0.268061 | 0.341128 | [
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-0.0139... | 6 | 6 | 0.202326 | 0.100408 | 0.203719 | 0.094315 | mattergen | mattergen_base |
mtgn_3472809_Rb4Pd1O4 | Rb4 Pd1 O4 | Rb8 Pd2 O8 | I4/m | 87 | 0.003287 | 2025-12-15 14:02:52 | 1,064 | 1.669221 | 2.035452 | 1.920486 | 0.366231 | 0.114967 | 0.251264 | 0.366231 | -37.563605 | 0.505865 | 1.917411 | 1.654347 | -37.467834 | 0.014214 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.05039911404174, -0.001438781171877, 2.4320183130902846], [2.5322236795278785, 5.817488652865517, 1.2116501601627274], [-0.0073512242295999, 0.0010485122288875, 6.460482481432431]], "pbc": [true, true, true], "a": 5.60... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.061170523197096, -0.001080620952938273, 2.4386685192435555], [2.542911547200838, 5.9564767140299235, 1.2049182578968065], [-0.06638888116685636, -0.0099249853641541, 6.600647802824007]], "pbc": [true, true, true], "a"... | 1.359208 | 1.917411 | [
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mtgn_3672780_Y3H6 | Y3 H6 | Y6 H12 | Imm2 | 44 | null | 2025-12-15 12:45:50 | 1,064 | 2.277838 | 2.140194 | 2.083519 | 0.137643 | 0.056675 | 0.194318 | 0.194318 | -45.130389 | 1.491524 | 1.570138 | 2.330312 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4711668793600676, 0.0033487430537882, -1.038705922063821], [-0.635140922543445, 4.632268636617744, -2.110025821775564], [0.0023299504541687, 0.0263686401299136, 6.298393069104732]], "pbc": [true, true, true], "a": 3.6... | null | 1.797325 | 2.330312 | null | [
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mtgn_3611345_Na2Ru1Cl6 | Na2 Ru1 Cl6 | Na6 Ru3 Cl18 | R-3 | 148 | 0.000264 | 2025-12-15 14:03:29 | 1,064 | 2.299731 | 2.244999 | 2.363167 | 0.054731 | 0.118168 | 0.063437 | 0.118168 | -32.570215 | 0.125145 | 0.114989 | 0.17047 | -32.652725 | 0.147782 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.933381059004282, 0.0028998994736233, 3.139503112619715], [2.1404925512087973, 5.53530932036787, 3.1356573133737435], [0.3270804516225638, 0.224503366502313, 6.594176664542795]], "pbc": [true, true, true], "a": 6.71278... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.120876815116167, 0.0011231102399466594, 3.232806581242846], [2.20598312567915, 5.70956081280229, 3.229618149430633], [-0.005135551850820049, -0.0002661217348651571, 7.433681493405662]], "pbc": [true, true, true], "a":... | 0.136868 | 0.17047 | [
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mtgn_644057_Mn1Ga3Co4 | Mn1 Ga3 Co4 | Mn3 Ga9 Co12 | R-3m | 166 | 0.000001 | 2025-12-15 12:28:02 | 1,064 | 4.945536 | 4.93749 | 5.173467 | 0.008046 | 0.235977 | 0.227931 | 0.235977 | -47.883113 | 3.170162 | 3.135014 | 3.015985 | -48.861008 | 0.001433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.847034305868663, 0.0089768828005074, 1.1557329897350763], [1.7449949794747188, 3.4284073770639982, 1.1572904707447], [0.0111566940168508, 0.0034287815573691, 6.9656619828389745]], "pbc": [true, true, true], "a": 4.016... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.895327432543152, 0.007756208319838998, 1.1688694699524604], [1.7657935134806504, 3.4724037387639073, 1.1701670640958148], [0.0044120694499897, -0.0013370347492838574, 7.067789730913263]], "pbc": [true, true, true], "a... | 3.107054 | 3.170162 | [
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0.0017210... | 6 | 6 | 1.034786 | 0.431852 | 1.018494 | 0.38363 | mattergen | mattergen_base |
mtgn_780972_Na2Sn2Pb1S4 | Na2 Sn2 Pb1 S4 | Na4 Sn4 Pb2 S8 | C2/m | 12 | 0.000449 | 2025-12-15 13:05:28 | 1,064 | 2.925581 | 3.130175 | 3.274727 | 0.204594 | 0.144552 | 0.349146 | 0.349146 | -36.522412 | 0.024935 | 0.04685 | 0.078327 | -37.121777 | 0.016771 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9544329445219724, 0.0005079373391075, -0.0017408089790983], [-1.9807853657469812, 6.198921684286572, -2.846909722693759], [0.0071825041018911, -0.0151642487621709, 9.645762933588706]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.013752129443878, 0.0008216879727306127, -0.0023689700552910623], [-2.009504961900439, 6.119991440671144, -2.812820380107434], [0.005791697100459643, 0.09843798375806098, 9.780109547903178]], "pbc": [true, true, true],... | 0.050038 | 0.078327 | [
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0.0455... | 6 | 6 | 0.319762 | 0.191736 | 0.333077 | 0.198673 | mattergen | mattergen_base |
mtgn_3233485_Mn1Cd1Pd6 | Mn1 Cd1 Pd6 | Mn1 Cd1 Pd6 | P4/mmm | 123 | 0.000002 | 2025-12-15 12:29:31 | 1,064 | 3.190414 | 3.188437 | 3.574379 | 0.001976 | 0.385941 | 0.383965 | 0.385941 | -42.785918 | 4.945487 | 4.946922 | 4.969465 | -43.186539 | 0.000908 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9124054142080587, -0.004196536474843, 0.0076316165913524], [0.0041618647411202, 3.9126012750138344, 0.0070082340528302], [-0.0159004580007666, -0.0138282554443211, 7.883504680599965]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.991840514580141, -0.0042678905429766704, 0.007942504255570604], [0.004259921934491044, 3.9913882360466535, 0.007092817395029421], [-0.01578477305285642, -0.014106797914920775, 7.9790881127877595]], "pbc": [true, true,... | 4.953958 | 4.969465 | [
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0.03002... | 6 | 6 | 0.935735 | 2.253901 | 0.994649 | 2.315516 | mattergen | mattergen_base |
mtgn_3163835_Ba1Mg1Cr1H6 | Ba1 Mg1 Cr1 H6 | Ba1 Mg1 Cr1 H6 | P-6m2 | 187 | 0.00056 | 2025-12-15 13:14:54 | 1,064 | 2.768593 | 2.766387 | 2.558978 | 0.002205 | 0.207409 | 0.209614 | 0.209614 | -35.430861 | 1.424677 | 1.425307 | 0.318701 | -35.754913 | 0.008186 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.859453420276106, -0.009646593922858, 0.0042065370356063], [-2.4214341406596938, 4.213582570238396, 0.0023148020221273], [-0.0059535161111598, -0.0072182088612778, 5.083473590378079]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.919836907176707, -0.00932283989522416, 0.003715660753098639], [-2.4511383189343143, 4.265278354997495, 0.000732911789616257], [-0.006529480670796697, -0.00949932147351413, 5.062761527029665]], "pbc": [true, true, true... | 1.056228 | 1.425307 | [
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mtgn_676028_Ca2Sb4Rh2 | Ca2 Sb4 Rh2 | Ca2 Sb4 Rh2 | P2_1/m | 11 | 0.006758 | 2025-12-15 12:47:52 | 1,064 | 5.020934 | 4.092265 | 4.336159 | 0.92867 | 0.243894 | 0.684776 | 0.92867 | -40.098624 | 3.113564 | 4.064681 | 1.326866 | -40.446358 | 0.023344 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.275321000977987, 0.0051813149258979, 0.0039154462091987], [-2.0806053306288748, 5.796725850325729, 0.0046923105464837], [-0.0062812175257743, -0.00956964988809, 7.336515853384493]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.319160664813451, -0.020437541578544306, 0.0042886400089362595], [-2.1369605283035056, 5.748401995121808, 0.006641492762811281], [-0.0058535330372260505, -0.007001781313774978, 7.54858789823933]], "pbc": [true, true, t... | 2.835037 | 4.064681 | [
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0.0998505382... | 6 | 6 | 0.235956 | 1.044002 | 0.194806 | 0.989942 | mattergen | mattergen_base |
mtgn_3448045_Rb1Sr1B1F6 | Rb1 Sr1 B1 F6 | Rb1 Sr1 B1 F6 | P1 | 1 | null | 2025-12-15 12:41:06 | 1,064 | 1.449552 | 1.447135 | 1.435618 | 0.002417 | 0.011517 | 0.013933 | 0.013933 | -49.314457 | 0.000448 | 0.000449 | 0.000418 | -49.842445 | 0.03042 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.283097672063275, -0.0596717517789684, 1.774630594052143], [-0.0973724363346859, 4.735966140703017, 0.3555773076131102], [-0.0291978709609612, -0.0486653869004261, 7.245662692095946]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.331743837420833, -0.01584130676009641, 1.7873017178830823], [-0.06095082932890145, 4.780340275421533, 0.3858247081144962], [-0.027105986629035943, -0.006401586017366828, 7.291720890406189]], "pbc": [true, true, true],... | 0.000439 | 0.000449 | [
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mtgn_600810_Ba1Mg1Hg1F6 | Ba1 Mg1 Hg1 F6 | Ba1 Mg1 Hg1 F6 | P312 | 149 | 0.003087 | 2025-12-15 13:10:49 | 1,064 | 1.56317 | 1.603248 | 1.603404 | 0.040077 | 0.000156 | 0.040233 | 0.040233 | -40.713695 | 0.001375 | 0.001684 | 0.001684 | -41.321114 | 0.002021 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.449184005843611, -0.0024800930720848, 0.0027242400578878], [0.0006464959504715, 5.002430747975858, -2.8923952632429155], [-0.0031565926433193, -1.09992501166e-05, 5.777469491168203]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4796980146746535, -0.002871205045650176, 0.0025748355074614883], [0.0003850588215237541, 5.022690147118082, -2.9042982718539667], [-0.003344221904873068, -0.00026626055698043615, 5.800803673069139]], "pbc": [true, tru... | 0.001581 | 0.001684 | [
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-... | 6 | 6 | 0.021531 | -0.018043 | 0.01982 | -0.016022 | mattergen | mattergen_base |
mtgn_1040816_Ba2Te2S4 | Ba2 Te2 S4 | Ba4 Te4 S8 | C2/c | 15 | 0.007121 | 2025-12-15 14:09:43 | 1,064 | 2.810119 | 2.808013 | 2.476188 | 0.002106 | 0.331825 | 0.333931 | 0.333931 | -34.740215 | 0.121116 | 0.119319 | 0.022494 | -34.69136 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.923014767304675, -0.0078269967562923, 1.3204709063812445], [0.1899724128679365, 5.923320387456208, 1.3201491056591954], [-0.2352548182897743, -0.2385495354257633, 7.405171676130324]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.925612414688759, -0.11029695968743806, 1.637957038722716], [0.09110845365168735, 5.941059505365396, 1.618891220113773], [0.041622097892445954, 0.004123534164107161, 7.954084803028863]], "pbc": [true, true, true], "a":... | 0.087643 | 0.121116 | [
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0.0... | 6 | 6 | 0.486106 | 0.148233 | 0.539579 | 0.159637 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3259312_Ca1Sn1F6 | Ca1 Sn1 F6 | Ca2 Sn2 F12 | C2/m | 12 | 0.009016 | 2025-12-15 13:51:17 | 1,064 | 1.489564 | 1.507283 | 1.513374 | 0.017719 | 0.006091 | 0.02381 | 0.02381 | -40.737094 | 0.000873 | 0.000862 | 0.000859 | -41.342705 | 0.007199 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.957448163905107, -0.0415970933313634, -0.4782856734979026], [-2.0037047422360126, 4.585964508813966, -0.5589827250008697], [-0.0001178562367603, -0.0545083985960669, 5.360751208510129]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.023993049914451, -0.08431360102588444, -0.47831217787747965], [-2.0699334088630343, 4.640379328228644, -0.5623181453918833], [0.004220524697718984, -0.05215923327170903, 5.401413785052958]], "pbc": [true, true, true],... | 0.000865 | 0.000873 | [
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-0.126... | 9 | 9 | 0.01706 | -0.009292 | 0.018175 | -0.009709 | mattergen | mattergen_base |
mtgn_3063102_Li1Cr1Fe2O4 | Li1 Cr1 Fe2 O4 | Li2 Cr2 Fe4 O8 | C2/m | 12 | 0.022891 | 2025-12-15 12:30:44 | 1,064 | 2.763526 | 3.080793 | 4.401424 | 0.317268 | 1.320631 | 1.637898 | 1.637898 | -59.253587 | 1.492405 | 0.165493 | 1.387744 | -54.088791 | 0.040932 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.906149740211208, 0.0006910194084166, 0.0002088868402641], [-1.45217004462927, 4.927991035672095, -0.8624771080866444], [0.0012646637086157, 0.1938104443986114, 5.055697462932188]], "pbc": [true, true, true], "a": 2.90... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0349237488229814, 0.00014680761081467517, -0.00019047087563736945], [-1.5173012791892062, 4.993427948708026, -1.1121350637309304], [0.0006316767536276426, -0.02957691195981335, 5.217866920438678]], "pbc": [true, true,... | 1.015214 | 1.492405 | [
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-0.026697... | 6 | 6 | 0.229748 | 0.35623 | 0.213426 | 0.371232 | mattergen | mattergen_base |
mtgn_727096_Rb4Sb1O3 | Rb4 Sb1 O3 | Rb4 Sb1 O3 | P1 | 1 | 0.006958 | 2025-12-15 13:06:16 | 1,064 | 1.664595 | 1.843227 | 1.907484 | 0.178632 | 0.064257 | 0.242889 | 0.242889 | -32.453755 | 0.545598 | 0.381559 | 0.942813 | -32.835995 | 0.012644 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.1655162577949545, -0.0992070375277031, 1.0897489420176039], [2.2009325055919167, 4.889330143617799, 2.6230888608118677], [-0.0204922902874639, -0.1088948429806812, 6.828489262236861]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.415218837253251, -0.12513722949172357, 1.169398160459887], [2.282547241138715, 4.9114533631778, 2.6683129307392255], [0.049707008904316875, -0.09799812886920682, 6.865515122795952]], "pbc": [true, true, true], "a": 7.... | 0.623323 | 0.942813 | [
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-0.11... | 0 | 0 | 0.168356 | 0.060193 | 0.138708 | 0.040384 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_1378772_Na4Pd1O4 | Na4 Pd1 O4 | Na8 Pd2 O8 | I4/m | 87 | 0.004897 | 2025-12-15 14:40:13 | 1,064 | 1.902635 | 2.437223 | 2.325786 | 0.534588 | 0.111437 | 0.423151 | 0.534588 | -40.331827 | 0.687546 | 1.536052 | 1.364141 | -39.858582 | 0.018048 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.183158555524457, 0.0082821608681718, -1.9344913488308193], [-2.09543396090545, 4.986895926560386, 0.9581734099514965], [0.0028839837383321, 0.0060397645045507, 5.497234093348485]], "pbc": [true, true, true], "a": 4.60... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.261474275918912, 0.0034444743205064706, -1.9735147259356476], [-2.1411347114254964, 5.152400872376232, 0.9768763413620045], [0.03123827863722154, 0.005641782326948001, 5.669421356874524]], "pbc": [true, true, true], "... | 1.195913 | 1.536052 | [
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-0.062... | 6 | 6 | 0.47126 | 1.245235 | 0.499114 | 1.107237 | mattergen | mattergen_base |
mtgn_3563602_Na2Mg1Be2O4 | Na2 Mg1 Be2 O4 | Na4 Mg2 Be4 O8 | C2/m | 12 | 0.003929 | 2025-12-15 12:27:54 | 1,064 | 1.696526 | 1.713972 | 1.711491 | 0.017446 | 0.002481 | 0.014965 | 0.017446 | -51.813126 | 0.001208 | 0.001284 | 0.001285 | -51.574554 | 0.01227 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7843101393180425, 0.0017387240307305, -0.6649880231468848], [0.0222746312144208, 4.760761992526426, 0.1044648951933956], [-0.0121533404697921, 0.0144670133582106, 6.11225356134485]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.825630278438818, 0.0016291097691359133, -0.6748916676708371], [0.02988641315094474, 4.828032552108278, 0.13747090930931502], [0.015213704005044881, 0.05213414653736259, 6.318724594549135]], "pbc": [true, true, true], ... | 0.001259 | 0.001285 | [
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mtgn_785051_Na4Ru1O4 | Na4 Ru1 O4 | Na8 Ru2 O8 | I4/m | 87 | 0.001562 | 2025-12-15 14:42:11 | 1,064 | 2.068012 | 2.539336 | 2.446459 | 0.471324 | 0.092877 | 0.378447 | 0.471324 | -46.235447 | 0.052659 | 0.08959 | 0.082221 | -45.828735 | 0.045284 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.230250242700552, 0.0038404824348142, 1.9438664622433324], [2.1113265211768866, 4.950743012910356, 0.9709627046529957], [0.0482076340680595, 0.0003800279153475, 5.469081483780671]], "pbc": [true, true, true], "a": 4.65... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.246067395473609, 0.003979573285830134, 1.951337471965646], [2.11880202096986, 5.259003716378153, 0.9753230549950402], [-0.07191057126592335, 0.0010586346955739213, 5.751880588469038]], "pbc": [true, true, true], "a": ... | 0.074824 | 0.08959 | [
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-0.06444105... | 6 | 6 | 0.92879 | 1.360269 | 0.988127 | 1.178546 | mattergen | mattergen_base |
mtgn_3533882_Ba1Mn1Tl1F6 | Ba1 Mn1 Tl1 F6 | Ba2 Mn2 Tl2 F12 | Cm | 8 | 0.002775 | 2025-12-15 12:28:29 | 1,064 | 1.855484 | 1.851814 | 1.788738 | 0.003671 | 0.063076 | 0.066746 | 0.066746 | -49.154625 | 0.011075 | 0.030241 | 0.032928 | -48.23922 | 0.018601 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.646609591399769, 0.0039865559304105, 0.0342584887811297], [0.0129327390895306, 4.9237139713865075, -2.829384167537138], [0.0306634832189924, 0.1529011082445421, 5.959652694216963]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.719138846799899, 0.015240730631953081, 0.012478335015397505], [0.03862130017675096, 4.9972737262263855, -2.8795865878290097], [0.0034967067150195675, 0.11236738456217217, 5.9905905743473875]], "pbc": [true, true, true... | 0.024748 | 0.032928 | [
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-0.... | 6 | 6 | 0.056589 | 0.044262 | 0.056227 | 0.038735 | mattergen | mattergen_base |
mtgn_3464161_Li1Cd1Au6 | Li1 Cd1 Au6 | Li2 Cd2 Au12 | I4mm | 107 | -0.000001 | 2025-12-15 12:57:44 | 1,064 | 2.05974 | 2.094641 | 3.108279 | 0.034901 | 1.013638 | 1.048539 | 1.048539 | -23.797891 | 8.473714 | 8.589012 | 6.639044 | -24.350983 | 0.017245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9006707306046624, -0.0169931412404771, -0.9337765608376388], [-0.2545253303426431, 3.8916099984694474, -0.9336536461525253], [0.1066126430273322, 0.1155960008267459, 8.906142910289116]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0366810456694715, 0.005652504205111726, -0.9747911261620137], [-0.24035343122659591, 4.029716796478822, -0.9752466035467076], [-0.00784544477794528, -0.00715269101896255, 8.811240743025113]], "pbc": [true, true, true]... | 7.90059 | 8.589012 | [
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0.04381301530... | 6 | 6 | 0.324033 | 1.087047 | 0.342885 | 1.147604 | mattergen | mattergen_base |
mtgn_3477452_Ca2Sb4Pd2 | Ca2 Sb4 Pd2 | Ca4 Sb8 Pd4 | I4/mmm | 139 | 0.004207 | 2025-12-15 12:49:14 | 1,064 | 3.691432 | 3.73117 | 4.585176 | 0.039738 | 0.854005 | 0.893744 | 0.893744 | -36.113531 | 4.300648 | 4.265739 | 4.216294 | -36.24213 | 0.017384 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.341763585568185, 0.0035555445029555, -0.951480804055127], [-0.2020163114628858, 4.337243266365357, -0.9530236193649071], [-0.0027718448326872, -0.0010167457258926, 10.303743833117053]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.396459712704957, -0.002515860531405568, -0.9673173622286881], [-0.21046179414454183, 4.389698239209877, -0.9679762221774616], [-0.010201711821765418, -0.00662394183984205, 10.441547291335164]], "pbc": [true, true, tru... | 4.260894 | 4.300648 | [
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0.0453190... | 6 | 6 | 0.50757 | 1.61998 | 0.434956 | 1.735685 | mattergen | mattergen_base |
mtgn_1318111_Mn1Ni1F6 | Mn1 Ni1 F6 | Mn2 Ni2 F12 | C2/m | 12 | 0.005845 | 2025-12-15 14:22:04 | 1,064 | 2.774721 | 2.719568 | 2.183478 | 0.055153 | 0.53609 | 0.591243 | 0.591243 | -41.513047 | 0.12913 | 0.123494 | 0.057225 | -38.366863 | 0.019671 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.224302914847119, -0.0562926147629277, 2.342842841404168], [1.04274990163532, 4.664588320208611, 0.6187090444079835], [0.0464966687426941, -0.1065533122395712, 4.9742967642329186]], "pbc": [true, true, true], "a": 4.83... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.248430100798759, -0.043520716395679025, 2.4013799547812935], [1.0814435799930466, 4.7177731369658655, 0.6018869412654931], [0.018229889395921527, -0.14205718985748533, 5.148504961710829]], "pbc": [true, true, true], "... | 0.103283 | 0.12913 | [
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mtgn_2927436_Ba1Fe1W1O6 | Ba1 Fe1 W1 O6 | Ba1 Fe1 W1 O6 | P312 | 149 | 0.007789 | 2025-12-15 13:31:08 | 1,064 | 2.611249 | 2.610712 | 2.411538 | 0.000537 | 0.199174 | 0.199711 | 0.199711 | -71.448652 | 0.077607 | 0.077565 | 0.024839 | -62.412254 | 0.012997 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.152199804963301, 0.0024792364151337, 0.0003605685335394], [-2.5785866385829816, 4.460780611446284, 0.0024683749201607], [-0.0001469609256601, -0.0025326059945227, 5.71865399353297]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2583031795004125, 0.001014461030825303, 0.0007682863268310094], [-2.633002195752758, 4.553467760262187, 0.0042710828619703335], [0.0002994633853110081, -4.1645580739254996e-05, 5.7627158104914225]], "pbc": [true, true... | 0.060004 | 0.077607 | [
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mtgn_3407484_Mn1Co3N4 | Mn1 Co3 N4 | Mn2 Co6 N8 | Cm | 8 | 0.002185 | 2025-12-15 12:52:00 | 1,064 | 4.776827 | 4.722864 | 4.68594 | 0.053963 | 0.036924 | 0.090887 | 0.090887 | -63.790544 | 5.614773 | 5.609255 | 5.757372 | -64.263229 | 0.042051 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.858887728814864, -0.0059076646263724, -1.730664891466247], [-0.7814377757358286, 3.777192727401205, -1.7345204716059972], [-0.0183458873250663, -0.0172814661237832, 5.174795392789252]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.887883606525797, 0.0025368100522982404, -1.7338380456114362], [-0.7786542728864827, 3.807224763762176, -1.7369255797388745], [-0.007327722166910347, -0.0026574365331146627, 5.209213810365885]], "pbc": [true, true, tru... | 5.660467 | 5.757372 | [
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0.027402345... | 6 | 6 | 1.181508 | 0.338821 | 1.235357 | 0.340128 | mattergen | mattergen_base |
mtgn_3423638_Na2Tl2Sn1O4 | Na2 Tl2 Sn1 O4 | Na4 Tl4 Sn2 O8 | C2/m | 12 | null | 2025-12-15 14:20:30 | 1,064 | 2.573535 | 2.480133 | 2.456477 | 0.093402 | 0.023657 | 0.117058 | 0.117058 | -42.338718 | 0.019565 | 0.016148 | 0.01665 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2386556260567216, -0.0003820560097517, 0.7643114260432198], [1.5814426900736847, 6.355628802880508, 0.5568202679606893], [0.025201133898345, 0.0166204538939825, 7.147822360847595]], "pbc": [true, true, true], "a": 3.3... | null | 0.017454 | 0.019565 | null | [
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-0.... | null | 0 | null | null | 0.047863 | 0.072139 | mattergen | mattergen_base |
mtgn_3392856_Mn2Co2S4 | Mn2 Co2 S4 | Mn2 Co2 S4 | Pccm | 49 | 0.002224 | 2025-12-15 14:18:44 | 1,064 | 5.229104 | 3.213698 | 4.650887 | 2.015406 | 1.437189 | 0.578217 | 2.015406 | -52.824488 | 2.987261 | 0.494119 | 3.652937 | -53.181744 | 0.038479 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.083222328038523, -0.0024422538149667, -0.0004321327124337], [0.0029248663866189, 5.025975653496999, 0.0017953907232195], [0.001213647899874, 0.0015183971590583, 5.0604531390385326]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.129181920669401, -0.0008172336312089743, -0.001660908859913375], [0.0048008658466541405, 5.6389662122231545, 0.0024421834168247645], [8.645221199530856e-06, 0.002431613891006503, 5.112423823852736]], "pbc": [true, tru... | 2.378106 | 3.652937 | [
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0.068987310... | 6 | 6 | 0.807714 | 0.191757 | 0.802346 | 0.197612 | mattergen | mattergen_base |
mtgn_3574255_Ca1Sn3Te4 | Ca1 Sn3 Te4 | Ca2 Sn6 Te8 | C2/m | 12 | 0.004333 | 2025-12-15 13:58:16 | 1,064 | 5.699992 | 5.938795 | 6.259193 | 0.238804 | 0.320398 | 0.559201 | 0.559201 | -30.849722 | 2.117854 | 1.070276 | 1.265147 | -31.269077 | 0.003249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.499198782390975, 0.0012403527825892, 0.0006557060554642], [-2.2533588349862086, 7.36100162624236, -1.3195454944523317], [-0.0029689134150713, 0.0109256825401971, 7.802934708095405]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.544064610855627, 0.0019161916661253001, 0.0011211210957917466], [-2.274873530084603, 7.403300744488637, -1.3121712047547405], [-0.0022078450827991503, 0.032216611968025555, 7.876321709501171]], "pbc": [true, true, tru... | 1.484426 | 2.117854 | [
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0.11802471... | 1 | 1 | 0.804604 | 3.068916 | 0.823473 | 3.292793 | mattergen | mattergen_base |
mtgn_2886494_Ca1Rh1F6 | Ca1 Rh1 F6 | Ca2 Rh2 F12 | C2/m | 12 | 0.004744 | 2025-12-15 12:58:44 | 1,064 | 1.826827 | 1.780838 | 1.757663 | 0.045988 | 0.023176 | 0.069164 | 0.069164 | -39.171203 | 0.022252 | 0.029761 | 0.026029 | -39.709724 | 0.012396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.098342013792714, 0.0039321892722769, -0.5573924238797249], [-0.712041991110079, 4.457988619948726, -1.7829407344976338], [-0.0220693709162205, 0.0500833674042256, 4.847526560173035]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.169324787340654, -0.016022832007705014, -0.564224465050322], [-0.7488898975323646, 4.5379875723582686, -1.8926559546530606], [-0.014970015485830147, -0.01540455219386571, 4.976521378591955]], "pbc": [true, true, true]... | 0.026014 | 0.029761 | [
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mtgn_816110_Na2Si1F6 | Na2 Si1 F6 | Na2 Si1 F6 | P312 | 149 | 0.003476 | 2025-12-15 13:01:32 | 1,064 | 1.354105 | 1.362057 | 1.362057 | 0.007952 | 0 | 0.007952 | 0.007952 | -46.554182 | 0.000332 | 0.00033 | 0.00033 | -46.874157 | 0.012287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.644211258172869, 0.0031782547091431, -0.0055550485458015], [-0.0066235013610801, 4.584207368558585, -2.6443097100630335], [0.0018005700972055, -0.0016982368352625, 5.294633294713891]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.76688713050878, 0.0017027052148429207, -0.006525421774770446], [-0.007823941462687587, 4.676603333286024, -2.6962540652489415], [0.0008703857913899458, 1.5084515660677297e-05, 5.401673382967789]], "pbc": [true, true, ... | 0.000331 | 0.000332 | [
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-0.154... | 9 | 9 | 0.024822 | 0.001143 | 0.026456 | 0.002651 | mattergen | dft_band_gap |
mtgn_3398318_Ba1Fe1Re1O6 | Ba1 Fe1 Re1 O6 | Ba1 Fe1 Re1 O6 | P312 | 149 | 0.002333 | 2025-12-15 13:36:42 | 1,064 | 2.485142 | 2.541528 | 2.542061 | 0.056386 | 0.000533 | 0.056919 | 0.056919 | -68.631194 | 0.193208 | 1.044254 | 1.044114 | -66.919655 | 0.030034 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.655136195448085, -0.0097034796958575, 0.0041069250858187], [0.0104333473617575, 4.482215109937852, -2.5877647733888667], [-0.0040197191115654, -0.0006573087830411, 5.175833195473689]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.67350742380634, -0.006545679735490735, 0.00514999209390998], [0.012699781810841122, 4.587108690449216, -2.6489474718733663], [-0.003123188766509194, -0.001379323285346475, 5.296989968199965]], "pbc": [true, true, true... | 0.760525 | 1.044254 | [
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mtgn_3433722_Li2Ce2As2O2 | Li2 Ce2 As2 O2 | Li2 Ce2 As2 O2 | P4/nmm | 129 | -0.000053 | 2025-12-15 12:31:25 | 1,064 | 4.584346 | 4.584383 | 4.552553 | 0.000038 | 0.031831 | 0.031793 | 0.031831 | -50.602502 | 3.571208 | 3.571004 | 2.546495 | -50.415176 | 0.006256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.895375175245148, -0.0002030030057795, -7.31968777079e-05], [0.0002030876056206, 3.895313667443392, 0.0002454504271161], [0.000841893749972, -0.000544964017481, 8.821576488653593]], "pbc": [true, true, true], "a": 3.89... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9080547370063825, -0.0002008604694850109, -0.0001258829561102635], [0.00020655373805752682, 3.908076224319735, 0.00022190493556045862], [0.0007223504033874823, -0.0006162868621337619, 9.071460283331435]], "pbc": [true... | 3.229569 | 3.571208 | [
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0.0631787282... | 6 | 6 | 0.471079 | 0.263588 | 0.498077 | 0.2629 | mattergen | mattergen_base |
mtgn_3393662_Ti1In2Cl6 | Ti1 In2 Cl6 | Ti4 In8 Cl24 | Fm-3m | 225 | 0.000541 | 2025-12-15 12:54:58 | 1,064 | 2.449112 | 2.448704 | 2.44805 | 0.000409 | 0.000654 | 0.001062 | 0.001062 | -35.110262 | 0.023457 | 0.023441 | 0.023427 | -35.74229 | 0.078471 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.176395010846711, 0.0025463717379653, -3.449074673723851], [-1.9330961106403488, 5.866537894662739, -3.448748162082353], [-0.0966358690274732, -0.1354496957893596, 7.076644524049678]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.139020641145747, 0.00368274813192161, -3.430666861260859], [-1.9215435317042522, 5.8322786687724975, -3.432557334340603], [-0.001509864140016466, -0.006403235435301993, 7.208504034732984]], "pbc": [true, true, true], ... | 0.023442 | 0.023457 | [
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mtgn_3301442_Ag1As1F6 | Ag1 As1 F6 | Ag3 As3 F18 | R-3m | 166 | 0.002515 | 2025-12-15 13:08:19 | 1,064 | 1.635941 | 1.634167 | 1.637652 | 0.001774 | 0.003484 | 0.001711 | 0.003484 | -32.941647 | 0.001803 | 0.001713 | 0.001893 | -33.730526 | 0.008828 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.758685436610807, -0.0070134553377543, -0.7245106849150827], [-0.8547193154107094, 4.679230223220551, -0.7120705510706592], [-0.0018336983263847, -0.0066705782355957, 4.809185250856118]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8309548614063385, -0.018925077945736734, -0.7439502745975589], [-0.8798180832732257, 4.7517243362579675, -0.7345239892089107], [-0.010508534028821208, -0.02042600916099996, 4.881438130240107]], "pbc": [true, true, tru... | 0.001803 | 0.001893 | [
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mtgn_3504400_Na2Mn1Be2S4 | Na2 Mn1 Be2 S4 | Na4 Mn2 Be4 S8 | C2/m | 12 | null | 2025-12-15 12:26:36 | 1,064 | 2.560101 | 2.426893 | 2.549498 | 0.133209 | 0.122605 | 0.010603 | 0.133209 | -44.024909 | 0.014804 | 0.010404 | 0.011826 | -44.223927 | 0.011067 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4178909313769927, 0.0034697635529807, -0.8731447970827416], [-0.6583089557901205, 6.3160425093294315, -2.5495245378057274], [-0.0109227092593251, 0.1447029838236332, 7.087881519321185]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.430895792647125, 0.003841199458933969, -0.876147403724848], [-0.6594634518032632, 6.4334436667761725, -2.5551739979715147], [0.014397726334233444, 0.19366245945568003, 7.211702713031402]], "pbc": [true, true, true], "... | 0.012345 | 0.014804 | [
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0.0393346... | 6 | 6 | 0.124938 | 0.097451 | 0.131645 | 0.089614 | mattergen | mattergen_base |
mtgn_990908_Sr2Zn2S4 | Sr2 Zn2 S4 | Sr4 Zn4 S8 | Cmc2_1 | 36 | null | 2025-12-15 13:33:44 | 1,064 | 2.466501 | 2.389957 | 2.473926 | 0.076544 | 0.083968 | 0.007424 | 0.083968 | -32.823798 | 0.011312 | 0.009749 | 0.010368 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8892373253046073, 0.0110137878431091, 1.0564447620183914], [-0.0171546594789672, 6.393543482966672, -0.0044053809292578], [-0.0435645972107525, 0.0047896150754325, 7.841727468013645]], "pbc": [true, true, true], "a": ... | null | 0.010476 | 0.011312 | null | [
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0.046... | null | 6 | null | null | 0.023312 | -0.002054 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3265961_Li1Ce1Si2N4 | Li1 Ce1 Si2 N4 | Li2 Ce2 Si4 N8 | I-4 | 82 | 0.009173 | 2025-12-15 12:54:56 | 1,064 | 2.357461 | 2.358332 | 2.358945 | 0.000871 | 0.000613 | 0.001484 | 0.001484 | -61.037873 | 0.074317 | 0.078297 | 0.080756 | -61.319607 | 0.0024 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.429289446522636, 0.0200209871440238, -2.4546528270325014], [-1.5254847467536088, 4.160236308288465, -2.453376176645295], [-0.014307306536427, -0.0237850566355902, 5.064756184066555]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.453957529706089, 0.045159198496339384, -2.48886503231183], [-1.5104367250024764, 4.193278770956866, -2.4874251406240466], [-0.032703661196637784, -0.05006661203586794, 5.102329709118991]], "pbc": [true, true, true], "... | 0.07779 | 0.080756 | [
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-0.0... | 6 | 6 | 0.034952 | 0.004882 | 0.03238 | 0.001064 | mattergen | mattergen_base |
mtgn_3062451_Na3Ga2Ge4 | Na3 Ga2 Ge4 | Na6 Ga4 Ge8 | C2/m | 12 | -0.000026 | 2025-12-15 14:06:30 | 1,064 | 4.579009 | 4.551089 | 5.453565 | 0.02792 | 0.902476 | 0.874556 | 0.902476 | -28.904235 | 1.408624 | 1.475944 | 2.269442 | -29.479664 | 0.03372 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.189370618874355, 0.0067876615557929, -0.0008497455932212], [-2.0938014099825457, 5.443928501097383, -0.7530194010401953], [-0.0005701493878401, -0.1304481454220117, 8.649169293453225]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.287465115878193, 0.002814675543616429, -0.00027540758714856114], [-2.14790641145462, 5.503056405935841, -0.8581082622687675], [0.001511024990008248, -0.3141729790938361, 8.546233921318832]], "pbc": [true, true, true],... | 1.718003 | 2.269442 | [
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0.016... | 6 | 6 | 0.669532 | 1.353217 | 0.631975 | 1.335362 | mattergen | mattergen_base |
mtgn_3293821_Nb1Sb1S1O6 | Nb1 Sb1 S1 O6 | Nb1 Sb1 S1 O6 | P3m1 | 156 | null | 2025-12-15 13:30:24 | 1,064 | 2.05816 | 2.346904 | 2.346904 | 0.288744 | 0 | 0.288744 | 0.288744 | -64.192634 | 0.00481 | 0.007648 | 0.007627 | -63.535858 | 0.027487 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.073373966666823, 0.0059462211484375, -0.009396364349975], [-0.0087182538174122, 4.753789516187885, -2.7518363144957627], [0.0047563340261834, 0.0065027477155288, 5.493822252474967]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.346154732495333, 0.003425523594049698, -0.01018478980721523], [-0.011297807257161403, 4.801639404266153, -2.7808435685211865], [0.004311116050771825, 0.00611194395456919, 5.550954834159384]], "pbc": [true, true, true]... | 0.006695 | 0.007648 | [
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mtgn_3264671_Li1Ce2Cd1Hg4 | Li1 Ce2 Cd1 Hg4 | Li3 Ce6 Cd3 Hg12 | R-3m | 166 | 0.000015 | 2025-12-15 13:35:29 | 1,064 | 3.018963 | 3.045132 | 3.287692 | 0.02617 | 0.24256 | 0.268729 | 0.268729 | -18.155611 | 4.311431 | 4.229094 | 4.357616 | -18.736597 | 0.004182 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.903037451694573, -0.0028788657469383, 1.4920496110559889], [2.219516475037934, 4.371530903587593, 1.4924073704301861], [-0.0177241766328811, -0.0094143890103357, 8.833498658698975]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.957444389350815, 0.00021455356925151325, 1.51120264879945], [2.24704239158531, 4.4189509708476065, 1.5112010912566793], [-0.007155620766380117, -0.003649361863710881, 8.911478784900824]], "pbc": [true, true, true], "a... | 4.29938 | 4.357616 | [
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-0.004284... | 6 | 6 | 1.198958 | 1.203319 | 1.185076 | 1.154716 | mattergen | mattergen_base |
mtgn_3464949_Ni2H2O2F2 | Ni2 H2 O2 F2 | Ni4 H4 O4 F4 | C2/m | 12 | 0.008641 | 2025-12-15 13:07:18 | 1,064 | 2.28366 | 1.851062 | 2.206977 | 0.432599 | 0.355916 | 0.076683 | 0.432599 | -40.78465 | 0.330763 | 0.137219 | 0.16688 | -38.193985 | 0.006116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.089510146704005, -0.0049942033848007, 0.0024545634158994], [-1.531710405329796, 4.71439483866205, -0.8256813172096192], [-0.0036240734487033, -0.0045626145409776, 5.365841174961201]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0975781669819207, -0.0049886514398790344, 0.002330139315316995], [-1.5355422612645664, 4.7816664927599195, -0.8468862114006384], [-0.003910364257177973, -0.021516127660570657, 5.407402055414163]], "pbc": [true, true, ... | 0.21162 | 0.330763 | [
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mtgn_1053209_Ag2As2S4 | Ag2 As2 S4 | Ag2 As2 S4 | Pm | 6 | 0.003059 | 2025-12-15 13:35:03 | 1,064 | 3.136532 | 3.182126 | 3.167019 | 0.045595 | 0.015108 | 0.030487 | 0.045595 | -32.010398 | 0.049306 | 0.096586 | 0.041316 | -32.30933 | 0.099363 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.742566833334794, 0.4884955095698179, 0.0011872411720016], [1.4853381789726385, 5.949275609300565, 0.006344021112683], [-0.0008742133660775, -0.0053143854148638, 6.652845763333169]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.023101945838726, 0.3413506388340728, -0.0003910703449849466], [1.3437600109744783, 6.3383145743763, 0.005250474147724242], [-0.0029459681982574315, -0.006806232165498043, 6.658602717371028]], "pbc": [true, true, true]... | 0.062403 | 0.096586 | [
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0.03207022... | 6 | 6 | 0.28476 | 0.134203 | 0.348475 | 0.173858 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3250089_Tl4I4 | Tl4 I4 | Tl2 I2 | P6_3/mmc | 194 | 0.001132 | 2025-12-15 23:19:59 | 1,064 | 2.344131 | 2.348904 | 2.579909 | 0.004774 | 0.231005 | 0.235779 | 0.235779 | -20.284834 | 0.012158 | 0.012261 | 0.018179 | -20.876904 | 0.000733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9239910779972185, -0.0043343119260453, 0.0011143854334003], [-0.0083562152973251, 8.52809735263372, -0.0153081357372295], [0.0010573679627926, 0.0014063654068462, 8.966820666250989]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.826568855063895, 0.00036496184415166146, 0.0002645187058763428], [-0.00019050579904364038, 8.366950228105837, -0.00823361409681258], [-0.0005140964173206543, 0.008960477266755622, 9.047698975384575]], "pbc": [true, tr... | 0.014199 | 0.018179 | [
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0.0082483... | [
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0.0075269924... | 1 | 1 | 0.023858 | 0.091635 | 0.033082 | 0.088801 | mattergen | mattergen_base |
mtgn_3606685_Y1Zn2P1N4 | Y1 Zn2 P1 N4 | Y2 Zn4 P2 N8 | I-42m | 121 | -0.000502 | 2025-12-15 23:34:40 | 1,064 | 2.55293 | 2.590242 | 2.623367 | 0.037312 | 0.033125 | 0.070437 | 0.070437 | -53.054731 | 0.007286 | 0.007393 | 0.00749 | -53.3787 | 0.003294 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.397134471140067, -0.0374707162845365, -2.5207133012646694], [-2.858871111555915, 4.154806171322674, -0.0048707900088057], [-0.0001798033388132, 0.0040739307711737, 5.043337384856448]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.424298276542638, -0.04828923057482625, -2.5454783618844408], [-2.886678151468026, 4.196066707354234, -0.005396516728492054], [8.770276131087554e-05, 0.003720185483056518, 5.093377765898078]], "pbc": [true, true, true]... | 0.00739 | 0.00749 | [
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0.0034... | [
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0.005... | 6 | 6 | -0.112179 | -0.039665 | -0.118029 | -0.051518 | mattergen | mattergen_base |
mtgn_3183585_Te4Ru2Cl2 | Te4 Ru2 Cl2 | Te4 Ru2 Cl2 | P2_1/m | 11 | 0.01068 | 2025-12-15 22:18:44 | 1,064 | 3.568423 | 3.46143 | 3.556575 | 0.106992 | 0.095144 | 0.011848 | 0.106992 | -36.76497 | 1.61392 | 1.390971 | 1.255956 | -37.379208 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9085990151680146, 0.0022951366184426, 0.0002146870866741], [-0.00205481995222, 5.696231792941126, 2.564599814907061], [-0.0159567305893759, 0.3176767553283619, 9.65707164349224]], "pbc": [true, true, true], "a": 3.908... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9265035036323153, 0.0002674231592217855, 0.0036009269559495595], [-0.0028953447378174554, 5.5213400317351535, 2.764368164977398], [-0.008680869723595084, 0.11712418578394643, 10.871710842169445]], "pbc": [true, true, ... | 1.420282 | 1.61392 | [
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0.0390132... | 6 | 6 | 0.467419 | 0.268962 | 0.58238 | 0.350714 | mattergen | mattergen_base |
mtgn_2881041_Cr1Ag1F6 | Cr1 Ag1 F6 | Cr3 Ag3 F18 | R-3 | 148 | 0.000563 | 2025-12-15 23:05:55 | 1,064 | 1.651089 | 1.74202 | 1.687077 | 0.090931 | 0.054944 | 0.035987 | 0.090931 | -38.786498 | 0.294442 | 0.263315 | 0.28745 | -36.607422 | 0.05744 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.50588013845544, 0.0066728791558866, 2.325396590586417], [1.6420112495083654, 4.221554413383295, 2.3406650397096316], [-0.0696469294347278, -0.0542595724959856, 5.598854570670361]], "pbc": [true, true, true], "a": 5.07... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.895689176359217, 0.1594631331450647, 2.3495647795134156], [1.9255918092173694, 4.399993704517541, 2.3781219012910415], [0.00022890349929369124, 0.010561925923161143, 5.51296678105239]], "pbc": [true, true, true], "a":... | 0.281736 | 0.294442 | [
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-0.110... | 6 | 6 | 0.079964 | 0.183362 | 0.066253 | 0.231981 | mattergen | mattergen_base |
mtgn_798883_Te6Au2 | Te6 Au2 | Te6 Au2 | Pmmn | 59 | 0.00872 | 2025-12-15 21:35:13 | 1,064 | 3.36292 | 2.492189 | 2.471607 | 0.870731 | 0.020582 | 0.891313 | 0.891313 | -25.476966 | 6.842655 | 2.675239 | 7.878924 | -25.443993 | 0.013101 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1716851982409935, -0.0001701707189432, -0.003762675928329], [0.0006553480763418, 6.048880289730204, -0.008689636053919], [0.0103646111095071, 0.0112716789996867, 8.659080962058955]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.201367890988936, -0.0003185673890282962, -0.004503158943173195], [0.0004500032368012623, 6.22336523375156, -0.008856302434026957], [0.008931634190202787, 0.01140691668635371, 8.701016581318607]], "pbc": [true, true, t... | 5.798939 | 7.878924 | [
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0.097354192... | [
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0.097560867560... | 6 | 6 | 1.911288 | 1.892632 | 2.077294 | 2.108063 | mattergen | mattergen_base |
mtgn_2945719_Na1Ca2Bi1S4 | Na1 Ca2 Bi1 S4 | Na2 Ca4 Bi2 S8 | I4/mmm | 139 | -0.000012 | 2025-12-15 21:34:15 | 1,064 | 2.845395 | 2.838613 | 2.787945 | 0.006781 | 0.050668 | 0.05745 | 0.05745 | -37.111383 | 0.025884 | 0.024995 | 0.018329 | -37.311234 | 0.003465 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.169950575254846, -0.0013888981991012, -2.2889148317225305], [-1.0131593701042054, 5.068593639954479, -2.290942674872332], [0.0012980646320221, 0.0049903724029627, 6.9887080363052565]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.226982528925199, -0.001209374128042042, -2.3134974085978324], [-1.024052095302288, 5.125111265752249, -2.315337680822123], [-0.005108953880722736, -0.0025003524307984377, 7.049257786155837]], "pbc": [true, true, true]... | 0.023069 | 0.025884 | [
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0.0549... | [
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0.0576... | 6 | 6 | 0.123767 | 0.001951 | 0.135113 | 0.000902 | mattergen | mattergen_base |
mtgn_721249_Cs2Ta1P1N4 | Cs2 Ta1 P1 N4 | Cs8 Ta4 P4 N16 | F-43m | 216 | null | 2025-12-15 22:13:08 | 1,064 | 2.490179 | 2.490179 | 2.490159 | 0 | 0.00002 | 0.00002 | 0.00002 | -58.284349 | 0.009558 | 0.009558 | 0.009558 | -58.066143 | 0.001361 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.073172575034384, -0.0015680696762864, 2.9283724667604902], [1.693599638685716, 4.782842258098413, 2.9266746897632188], [0.0010690765266383, 0.0023478593365969, 5.8575407314264885]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.08608293587609, -0.001414930837226176, 2.9359019268626407], [1.6979633535155845, 4.794927269846796, 2.9343631826542835], [0.001726120237028277, 0.0030155597296576426, 5.871468622622699]], "pbc": [true, true, true], "a... | 0.009558 | 0.009558 | [
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-0.0... | [
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-0.021... | 6 | 6 | -0.125069 | 0.02698 | -0.115694 | 0.027713 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_1286948_Y1Sc2Cd5 | Y1 Sc2 Cd5 | Y2 Sc4 Cd10 | I4/mmm | 139 | 0.000227 | 2025-12-15 23:39:52 | 1,064 | 4.11273 | 4.104337 | 3.445794 | 0.008393 | 0.658543 | 0.666936 | 0.666936 | -24.842578 | 3.211674 | 3.218973 | 3.078246 | -26.003124 | 0.010784 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7330883669461175, -0.0010709141427617, -1.5371057690163181], [-0.4995745433304095, 4.707679385899001, -1.5339257898414067], [-0.0336690981388109, -0.0425377023120584, 7.922625934137524]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.711659686159758, -0.0006402849235735122, -1.5333389488932194], [-0.49693827764914633, 4.686358701580285, -1.5303172620848922], [0.07951316532055264, 0.0827659589765184, 8.251438498595101]], "pbc": [true, true, true], ... | 3.169631 | 3.218973 | [
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-0.08488... | [
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-0.0765938... | 6 | 6 | 1.15592 | 2.525408 | 1.087188 | 2.453932 | mattergen | mattergen_base |
mtgn_644363_Y2Zn2Pd4 | Y2 Zn2 Pd4 | Y2 Zn2 Pd4 | P6_3/mmc | 194 | 0.000016 | 2025-12-15 23:39:24 | 1,064 | 2.81876 | 2.817281 | 3.650761 | 0.001479 | 0.833479 | 0.832001 | 0.833479 | -42.245109 | 4.164686 | 4.168114 | 2.868772 | -42.486095 | 0.007023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.37643383943225, -0.0088316088491907, 0.0030825243511373], [-2.1799942718235483, 3.794852440875082, 0.0053436052985658], [-0.0060537857311635, -0.0151614329258003, 8.78564483429117]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.434076439146389, -0.008056839885237461, 0.0033483178770798818], [-2.207933111942165, 3.8454856187218387, 0.0056649941614304155], [-0.005734548984462319, -0.014654971802215132, 8.973970289282194]], "pbc": [true, true, ... | 3.733857 | 4.168114 | [
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-0.013146496... | 6 | 6 | 0.200198 | 1.517462 | 0.185913 | 1.473486 | mattergen | mattergen_base |
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