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mtgn_3254933_Sc1Mn1Tl1Cl6 | Sc1 Mn1 Tl1 Cl6 | Sc1 Mn1 Tl1 Cl6 | P312 | 149 | null | 2025-12-14 09:44:48 | 1,064 | 1.989607 | 1.989556 | 1.987821 | 0.00005 | 0.001736 | 0.001786 | 0.001786 | -42.414431 | 0.005855 | 0.005856 | 0.005509 | -42.781227 | 0.016534 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.564178161516379, 0.0041298741886431, -0.0008349686422478], [-3.2850030626144098, 5.6841243683711475, -0.0024641469301907], [0.0034989403945352, 0.0064923147752622, 6.848610869980609]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.611799487253916, 0.003855726729494819, -0.000920773009252939], [-3.3090958607244016, 5.723707615841937, -0.002227725551589007], [0.003350549435183948, 0.006857151782435171, 7.10657111796846]], "pbc": [true, true, true... | 0.00574 | 0.005856 | [
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-0.01019... | 6 | 6 | 0.024605 | 0.03114 | 0.017455 | 0.038965 | mattergen | mattergen_base |
mtgn_3055788_Li2Pb2O5 | Li2 Pb2 O5 | Li4 Pb4 O10 | C2/m | 12 | 0.000709 | 2025-12-14 08:57:13 | 1,064 | 2.252705 | 2.668129 | 2.505675 | 0.415423 | 0.162454 | 0.252969 | 0.415423 | -46.981995 | 0.320282 | 0.10959 | 0.177497 | -47.159756 | 0.011387 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.972564114477102, -0.0021501959664411, 1.4934706556760302], [1.6485223513177585, 5.144893987494202, 1.6547458659946737], [0.045103141133059, -0.0452929596222292, 5.911457503392513]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9776692023582565, -0.0023964133773617755, 1.4952111671446133], [1.6418788762423495, 5.19129856684895, 1.679200008212861], [0.024759250129951945, -0.030821701811470047, 5.972641923960687]], "pbc": [true, true, true], "... | 0.202456 | 0.320282 | [
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-0.06... | 0 | 0 | 0.299508 | 0.442 | 0.304727 | 0.432344 | mattergen | mattergen_base |
mtgn_597330_Hf3Al3Fe1Cu2 | Hf3 Al3 Fe1 Cu2 | Hf3 Al3 Fe1 Cu2 | P-62m | 189 | 0.001724 | 2025-12-14 05:55:19 | 1,064 | 3.982923 | 4.568612 | 4.56815 | 0.585688 | 0.000461 | 0.585227 | 0.585688 | -60.340453 | 2.653729 | 3.841134 | 3.84138 | -61.395103 | 0.004201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.033025496850836, 0.0008619400487701, 6.12384274862e-05], [-0.0015043918592457, 5.48370178275114, -3.1658272094883375], [0.000548734857593, -0.0005124725135487, 6.331434959860033]], "pbc": [true, true, true], "a": 4.03... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.969023999324738, 0.0008980058668988881, -0.00013310322445858331], [-0.0013100039612558075, 5.610165394776796, -3.238975401211551], [0.0002400727386061943, -0.0005972781367215232, 6.47759999092672]], "pbc": [true, true... | 3.445414 | 3.84138 | [
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0.0569... | 6 | 6 | 0.1795 | 2.523823 | 0.189633 | 2.517344 | mattergen | mattergen_base |
mtgn_684734_K1Sc1Mn1Br6 | K1 Sc1 Mn1 Br6 | K1 Sc1 Mn1 Br6 | P312 | 149 | null | 2025-12-14 02:09:02 | 1,064 | 2.058097 | 2.058097 | 1.991088 | 0 | 0.067009 | 0.067009 | 0.067009 | -38.981124 | 0.007896 | 0.007896 | 0.00565 | -39.338192 | 0.017953 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.92333262726297, -0.0063584400692433, 0.0067016035761872], [-3.4554281907003546, 5.9987397683873525, 0.0084750328532172], [-0.0056160535702531, -0.011284022467886, 6.986995628999111]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.960203111529136, -0.006653754640427614, 0.008287054936652202], [-3.474051622416358, 6.033263109604607, 0.007468239136198836], [-0.00435967426870283, -0.012187941855430161, 7.349187248340894]], "pbc": [true, true, true... | 0.007147 | 0.007896 | [
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0.01641... | 6 | 6 | 0.109413 | 0.071325 | 0.105125 | 0.071508 | mattergen | mattergen_base |
mtgn_1302593_Tl1Cu2Cl4 | Tl1 Cu2 Cl4 | Tl2 Cu4 Cl8 | I-4 | 82 | -0.001504 | 2025-12-14 09:04:56 | 1,064 | 1.54534 | 1.54449 | 1.543228 | 0.00085 | 0.001262 | 0.002112 | 0.002112 | -21.873979 | 0.433562 | 0.412855 | 0.414067 | -22.633474 | 0.003641 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.817418775228202, 0.0785252909615793, -2.6876748378591095], [-2.3536380826237213, 5.319839272401118, -2.687354531339558], [-0.0522637378635848, -0.0712208488696094, 6.4080854459147645]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.825461661107637, 0.07388623822985728, -2.6798187331896783], [-2.362881778186136, 5.323763565191463, -2.683162122661481], [-0.04425223022566633, -0.06315808932423328, 6.4069385519049025]], "pbc": [true, true, true], "a... | 0.420161 | 0.433562 | [
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-0.040... | 6 | 6 | 0.1006 | 0.056334 | 0.10065 | 0.058661 | mattergen | mattergen_base |
mtgn_864901_B1Pd6Au2 | B1 Pd6 Au2 | B4 Pd24 Au8 | Fm-3m | 225 | -0.000005 | 2025-12-14 08:56:18 | 1,064 | 2.694189 | 2.695232 | 2.697083 | 0.001044 | 0.00185 | 0.002894 | 0.002894 | -46.125529 | 1.746927 | 1.747048 | 1.745238 | -45.91922 | 0.002572 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9300234903107345, -0.0022218956820659, -2.8276187333751817], [-1.6230662309028063, 4.653538915978741, -2.8313446697245697], [-0.0130158431474316, -0.0145151116599526, 5.687537099728676]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0291425291814935, -0.002372036302937328, -2.8841801744814837], [-1.6560047140137262, 4.747102379047304, -2.8883413477741913], [-0.012452385965749197, -0.014084626290114997, 5.802743514384206]], "pbc": [true, true, tru... | 1.746404 | 1.747048 | [
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0.06886647... | 6 | 6 | 0.848877 | 2.399549 | 0.879671 | 2.45783 | mattergen | mattergen_base |
mtgn_765788_Sr1Y1As1S1 | Sr1 Y1 As1 S1 | Sr3 Y3 As3 S3 | R3m | 160 | null | 2025-12-14 03:11:54 | 1,064 | 3.650771 | 3.888302 | 3.380246 | 0.237531 | 0.508056 | 0.270525 | 0.508056 | -23.898271 | 0.773453 | 0.899274 | 0.171067 | -23.94146 | 0.001088 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.984493178525605, 0.0004417989984304, 1.1805962574372022], [1.8170222258294535, 3.546073497506604, 1.1806343039950755], [-0.000579521497905, 9.40282073485e-05, 7.314048233707001]], "pbc": [true, true, true], "a": 4.155... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0206116039631645, 0.000494806949225093, 1.191721819743391], [1.8336187097787335, 3.578818501904542, 1.1914832361332082], [-0.0010753868482142896, -0.0007766906276157799, 7.384630556073319]], "pbc": [true, true, true],... | 0.614598 | 0.899274 | [
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0.0803... | 6 | 6 | 0.175291 | 0.090619 | 0.175886 | 0.099479 | mattergen | mattergen_base |
mtgn_3076901_Li2Mn1Cl6 | Li2 Mn1 Cl6 | Li2 Mn1 Cl6 | P-31m | 162 | -0.00342 | 2025-12-14 07:07:19 | 1,064 | 2.540697 | 2.540894 | 2.417499 | 0.000197 | 0.123394 | 0.123198 | 0.123394 | -35.330486 | 0.042902 | 0.042898 | 0.034685 | -35.581528 | 0.041648 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.109436359235582, 0.0012950477791245, 0.0076238835811208], [-3.056091309566825, 5.289720812398602, 0.0036687551062844], [0.0012202060669917, 0.0049142434937244, 5.876762136469992]], "pbc": [true, true, true], "a": 6.10... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.213922660709442, 0.003711474252908633, 0.006102524771880931], [-3.1062858701613676, 5.3793600901534795, 0.004740260536716728], [-0.0010668650160591381, 0.0045009612988591375, 6.5309102438936835]], "pbc": [true, true, ... | 0.040162 | 0.042902 | [
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0.0238... | 6 | 6 | 0.153356 | -0.015084 | 0.184869 | 0.024181 | mattergen | mattergen_base |
mtgn_3377939_Sc3Zn4Pt2 | Sc3 Zn4 Pt2 | Sc3 Zn4 Pt2 | P-62m | 189 | -0.00019 | 2025-12-14 12:16:21 | 1,064 | 4.493268 | 3.420195 | 3.420461 | 1.073073 | 0.000266 | 1.072807 | 1.073073 | -41.858804 | 6.115616 | 4.341536 | 4.340409 | -42.791222 | 0.002129 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.288309900176917, -0.0008105285271239, 0.0009991433738687], [0.0026606136788228, 6.260039979564085, -3.606612684812131], [-0.0021362167049464, -0.0070532749286814, 7.224987576551766]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3593496991171854, -0.000831646205446195, 0.0010120229798438508], [0.0027128527031193947, 6.376499996187494, -3.673363706854737], [-0.0021945224258496225, -0.007280975195010988, 7.358539850561566]], "pbc": [true, true,... | 4.93252 | 6.115616 | [
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-0.006... | 6 | 6 | 0.934581 | 1.712778 | 0.789959 | 1.452883 | mattergen | mattergen_base |
mtgn_3372647_Cs2Te1Cl4 | Cs2 Te1 Cl4 | Cs2 Te1 Cl4 | P4/mmm | 123 | 0.003672 | 2025-12-14 12:39:11 | 1,064 | 1.653271 | 2.007471 | 2.007994 | 0.354201 | 0.000523 | 0.354724 | 0.354724 | -21.883477 | 0.001845 | 0.006376 | 0.006375 | -21.896469 | 0.0104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.789692800442159, 0.0041187369943537, -0.0055788217175131], [-0.0013927920500793, 7.737850617548238, -0.0068251617156666], [0.0069106558853452, 0.0063713634658006, 7.741532847966999]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.728127540030779, 0.0014216517897425907, -0.007191099957296819], [-0.005859930541327472, 7.8725312572867, -0.0064316706208408965], [0.004322451346568976, 0.006977056806509816, 7.862271437212789]], "pbc": [true, true, t... | 0.004865 | 0.006376 | [
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-... | 6 | 6 | 0.384789 | 0.030296 | 0.387153 | 0.031331 | mattergen | mattergen_base |
mtgn_2932168_Hg2I2 | Hg2 I2 | Hg4 I4 | I-4m2 | 119 | -0.006256 | 2025-12-14 03:07:04 | 1,064 | 2.590615 | 2.592139 | 2.666989 | 0.001524 | 0.07485 | 0.076374 | 0.076374 | -4.202463 | 0.029742 | 0.029744 | 0.032077 | -4.682917 | 0.055261 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.269377598437289, -0.0131039043302392, 0.9990526611294117], [-0.228799420451573, 4.264835670659207, 0.9987384131399293], [0.0103462129376989, -0.0026730511525179, 9.562655925250564]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.58794270499743, -0.010068118196046805, 1.0748526592073493], [-0.2421887238248692, 4.5778515590901225, 1.075871747330946], [-0.06443119799359219, -0.07813017195043595, 10.608635698588449]], "pbc": [true, true, true], "... | 0.030521 | 0.032077 | [
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0.05204760390... | 6 | 6 | 0.16024 | 0.073614 | 0.164329 | 0.215897 | mattergen | mattergen_base |
mtgn_3383734_Li2Mg1Be2O4 | Li2 Mg1 Be2 O4 | Li4 Mg2 Be4 O8 | C2/m | 12 | 0.006423 | 2025-12-14 05:22:07 | 1,064 | 1.731474 | 1.771384 | 1.74548 | 0.03991 | 0.025904 | 0.014007 | 0.03991 | -54.199566 | 0.001011 | 0.001214 | 0.00106 | -54.145737 | 0.023622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6916644727238332, -0.0004567184172299, -0.6921946644220638], [0.0468221920628389, 4.777721622367309, 0.1781051697931617], [-0.0150001021598591, 0.0074159116244515, 5.51913365285334]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.728397838936135, -0.00047904206250349245, -0.7015367962759598], [0.05540422289542774, 4.88852325208323, 0.21145985190909194], [-0.008883029388494218, 0.042307601486860545, 5.618171115411953]], "pbc": [true, true, true... | 0.001095 | 0.001214 | [
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mtgn_754897_Li5Fe1N3 | Li5 Fe1 N3 | Li10 Fe2 N6 | Cm | 8 | 0.001079 | 2025-12-14 11:27:05 | 1,064 | 3.226015 | 3.128678 | 3.293753 | 0.097337 | 0.165075 | 0.067738 | 0.165075 | -46.579709 | 0.564334 | 0.339744 | 0.422861 | -46.739784 | 0.017358 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6165776801555074, -0.1042061547008602, -0.9595918334046805], [-1.2403429456152277, 4.347676127833284, -1.832009093193594], [-0.0340897898181783, -0.0543833211070791, 5.520575790310667]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.680672030106394, -0.1333997598617146, -0.9630677042864495], [-1.3013119441209475, 4.45082522576755, -1.8656234200505075], [-0.015988454187830636, -0.05490515374460394, 5.610013154888137]], "pbc": [true, true, true], "... | 0.442313 | 0.564334 | [
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0.... | 6 | 6 | 0.308854 | 0.564626 | 0.300543 | 0.521119 | mattergen | mattergen_base |
mtgn_1381432_Li1Si1Bi1O4 | Li1 Si1 Bi1 O4 | Li1 Si1 Bi1 O4 | P1 | 1 | 0.00653 | 2025-12-14 10:46:45 | 1,064 | 1.9624 | 2.039931 | 2.018716 | 0.077531 | 0.021215 | 0.056317 | 0.077531 | -45.780363 | 0.003618 | 0.004363 | 0.003988 | -45.737732 | 0.030593 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.554364501299612, -0.0291655298610728, -1.9876887806396437], [-3.1576052065556066, 4.228324163746058, -0.4138168021344761], [-0.0388837075864616, 0.0782582614735134, 5.022541744590195]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6094383882997265, 0.0143725313136358, -1.9789553348313322], [-3.195689146817577, 4.29549539589382, -0.5060917917877213], [-0.009890863730133707, -0.0031610067878409557, 5.067789119717469]], "pbc": [true, true, true], ... | 0.00399 | 0.004363 | [
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mtgn_3631744_Li6Te3 | Li6 Te3 | Li6 Te3 | P-62m | 189 | 0.005989 | 2025-12-14 10:07:22 | 1,064 | 2.726774 | 2.693879 | 2.693601 | 0.032895 | 0.000278 | 0.033173 | 0.033173 | -29.729766 | 0.014046 | 0.013605 | 0.013606 | -29.705879 | 0.00784 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.210424776828248, 0.0003457691453051, 0.0006468600418146], [-0.0014466119507267, 6.132710185393582, -3.5427417631756954], [0.0005206616055543, 0.002073979486515, 7.085639780678251]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.216031744394426, 0.0002921639316774398, 0.00026542161632078684], [-0.0012077380758572886, 6.263886767930531, -3.620259528814323], [-0.0001338424223257408, 0.0003788645753617755, 7.237665685359945]], "pbc": [true, true... | 0.013752 | 0.014046 | [
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0.04... | 1 | 1 | 0.164543 | 0.065985 | 0.158858 | 0.078874 | mattergen | mattergen_base |
mtgn_3249403_Ba1Ce1Te2 | Ba1 Ce1 Te2 | Ba3 Ce3 Te6 | R3m | 160 | 0.019231 | 2025-12-14 02:37:16 | 1,064 | 2.238528 | 2.246573 | 2.696436 | 0.008044 | 0.449864 | 0.457908 | 0.457908 | -19.945689 | 1.603218 | 1.590845 | 1.630726 | -20.127983 | 0.001721 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.377115065355322, 0.000247896817565, 1.1930406313065465], [2.0264479239348825, 3.880151862218289, 1.1932379933062411], [-0.0092609430134339, -0.0050813343682489, 8.661909560074896]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.453824670746162, -8.106540664467412e-05, 1.213474665838872], [2.0616984668653466, 3.948180607922224, 1.213557224331667], [0.013730685611852355, 0.008597576332161854, 8.725316276886224]], "pbc": [true, true, true], "a"... | 1.608263 | 1.630726 | [
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0.05717235... | 6 | 6 | -0.029744 | 0.217249 | -0.10008 | 0.248572 | mattergen | mattergen_base |
mtgn_675084_Li2Hg1S2 | Li2 Hg1 S2 | Li4 Hg2 S4 | C2/m | 12 | -0.003476 | 2025-12-14 04:01:58 | 1,064 | 1.977202 | 2.036795 | 2.457196 | 0.059594 | 0.4204 | 0.479994 | 0.479994 | -16.52881 | 0.005108 | 0.005965 | 0.010561 | -16.76189 | 0.018458 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.114792486630965, 0.0040675316266961, 1.33448092867112], [-0.2187066709009496, 4.252647162486058, 0.6378476379378796], [-0.1030631960423759, 0.151231933719856, 7.127758818673207]], "pbc": [true, true, true], "a": 4.325... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2796104912741235, 0.0046836879322137, 1.4032599773218393], [-0.2493728036035985, 4.370964338325209, 0.7402677429419056], [-0.027926479808134817, 0.3172081792966507, 7.252302866294323]], "pbc": [true, true, true], "a":... | 0.007211 | 0.010561 | [
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0.021... | 6 | 6 | 0.129535 | -0.03402 | 0.126169 | -0.011803 | mattergen | mattergen_base |
mtgn_3660685_Rb1Mo1F5 | Rb1 Mo1 F5 | Rb1 Mo1 F5 | P4/mmm | 123 | -0.000684 | 2025-12-14 10:45:15 | 1,064 | 1.498299 | 1.63377 | 1.63377 | 0.135471 | 0 | 0.135471 | 0.135471 | -38.93884 | 0.000968 | 0.002265 | 0.002265 | -36.224091 | 0.00507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1267601857268, -0.0008797753629541, 0.0010440720490103], [0.0006609212975656, 5.759874661997068, 0.0028290652998574], [-0.000299235795893, -0.0021468635066487, 5.754224866984292]], "pbc": [true, true, true], "a": 4.12... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.16010903959728, -0.0006867212952752529, 0.0012026567227188209], [0.0009587936033795298, 5.888073456308248, 0.002890202164235556], [-0.0001136189853240358, -0.0021923832021944786, 5.873096524881674]], "pbc": [true, tru... | 0.001832 | 0.002265 | [
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mtgn_751302_Li1Ce1Ga3 | Li1 Ce1 Ga3 | Li2 Ce2 Ga6 | I-4m2 | 119 | -0.001353 | 2025-12-14 04:53:43 | 1,064 | 4.750426 | 4.738466 | 4.559826 | 0.01196 | 0.17864 | 0.1906 | 0.1906 | -18.835775 | 2.816105 | 2.8201 | 3.35765 | -19.369291 | 0.002337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.924964526058516, 0.0004899535234851, -1.4352989191402648], [-0.5258121027981786, 3.8916021517842476, -1.4339720027782237], [0.036830166573768, 0.0386193839981105, 6.181064375673191]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9373029635208825, 0.0007117903097139249, -1.4402743004275202], [-0.5272416583735734, 3.9036954819485827, -1.4389292798932976], [0.06519619737059397, 0.0710507045049276, 6.279786381144765]], "pbc": [true, true, true], ... | 2.997952 | 3.35765 | [
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-0.0135... | 6 | 6 | 0.587399 | 1.351846 | 0.565093 | 1.27394 | mattergen | mattergen_base |
mtgn_3290277_Li2Ni2H5 | Li2 Ni2 H5 | Li4 Ni4 H10 | Cmmm | 65 | 0.002744 | 2025-12-14 06:56:16 | 1,064 | 4.34281 | 4.576958 | 4.555799 | 0.234148 | 0.02116 | 0.212989 | 0.234148 | -33.782592 | 0.466472 | 0.621406 | 0.601914 | -34.32946 | 0.024388 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.177022324609235, -0.0030357386733883, 0.0034912020423348], [0.0042312131132401, 4.334488613997724, -0.3258560942694739], [-0.0048987620948219, -0.0696213229504156, 4.346456808248789]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2177587495415687, -0.002736029748033575, 0.0038281602986117128], [0.00467719554294899, 4.411227304933452, -0.28463658585472523], [-0.004556102409447917, -0.02392858971206855, 4.420854336708544]], "pbc": [true, true, t... | 0.563264 | 0.621406 | [
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mtgn_1363679_Sc1Mn1In1Cl6 | Sc1 Mn1 In1 Cl6 | Sc1 Mn1 In1 Cl6 | P312 | 149 | null | 2025-12-14 07:01:37 | 1,064 | 2.024981 | 2.024833 | 2.04234 | 0.000148 | 0.017507 | 0.017359 | 0.017507 | -42.285066 | 0.006988 | 0.006988 | 0.007369 | -42.647434 | 0.014255 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.573631534647205, 0.0030745350075333, 3.59284492774e-05], [-3.2881953153618433, 5.689709327282528, 0.0040183656317149], [-0.0030831306050399, -0.0033480845308778, 6.987961898706786]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.596640256425588, 0.0033510816307031443, 0.003069346254761041], [-3.2994742924695286, 5.713338571095299, 0.0035024669938107616], [0.00016251143764559644, -0.002193693212405487, 7.090447602994268]], "pbc": [true, true, ... | 0.007115 | 0.007369 | [
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-0.02959105... | 6 | 6 | 0.034013 | 0.029249 | 0.032051 | 0.034343 | mattergen | mattergen_base |
mtgn_3382733_Rb1Zn1Sb1O4 | Rb1 Zn1 Sb1 O4 | Rb2 Zn2 Sb2 O8 | I-4 | 82 | null | 2025-12-14 09:38:26 | 1,064 | 1.923137 | 1.919938 | 1.918272 | 0.003199 | 0.001667 | 0.004865 | 0.004865 | -36.124806 | 0.007514 | 0.007917 | 0.008132 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.062510365941674, 0.002489211341653, -2.687646237958125], [-3.2259831337171008, 4.722230003346061, -0.3616444505634797], [0.0071946147047416, -0.006604568026728, 5.7346028954584725]], "pbc": [true, true, true], "a": 5.... | null | 0.007854 | 0.008132 | null | [
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... | null | 0 | null | null | 0.042048 | 0.021455 | mattergen | mattergen_base |
mtgn_3240417_Ce2S2Cl2 | Ce2 S2 Cl2 | Ce2 S2 Cl2 | P2_1/m | 11 | 0.001616 | 2025-12-14 07:00:37 | 1,064 | 2.044056 | 2.204418 | 2.15671 | 0.160362 | 0.047708 | 0.112654 | 0.160362 | -36.421567 | 0.103275 | 0.141988 | 0.087749 | -36.453514 | 0.010205 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.380365523481597, -0.0002999613704385, 0.0030891556704204], [0.0009685784988198, 5.07756672709517, -1.6190334993187236], [-0.0042721631126335, 0.0147875364599564, 7.1410618742633085]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.419972645775309, -0.0004198320283955722, 0.003256459816521384], [0.0008176399351116652, 5.160505663407819, -1.6696359760727266], [-0.0041199909160598135, -0.01982113948439877, 7.255852284107099]], "pbc": [true, true, ... | 0.111004 | 0.141988 | [
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0.03763749... | 6 | 6 | 0.059031 | 0.011868 | 0.070399 | 0.021475 | mattergen | mattergen_base |
mtgn_1273597_Hf6Sb3 | Hf6 Sb3 | Hf6 Sb3 | P-6 | 174 | 0.000001 | 2025-12-14 07:52:05 | 1,064 | 4.290637 | 4.694436 | 4.693483 | 0.403799 | 0.000953 | 0.402846 | 0.403799 | -75.411616 | 3.098107 | 4.093058 | 4.021875 | -75.973114 | 0.01678 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.778588451296256, 0.0007894751298592, 0.0002552578210593], [0.0006322277949734, 6.627251910349574, -3.8324262295674196], [-0.0013326234930016, -0.0034554936434834, 7.661125762266491]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8053311346300047, 0.0003958956807463523, 0.0004952985798654777], [-0.00019832028402844257, 6.709901046230785, -3.873153107439478], [-0.000971912878273149, -0.0005367401811576787, 7.7476753494330355]], "pbc": [true, tr... | 3.73768 | 4.093058 | [
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0.027095351... | 6 | 6 | 0.288944 | 3.272983 | 0.28586 | 3.307963 | mattergen | mattergen_base |
mtgn_601251_Sc1Bi1W1O6 | Sc1 Bi1 W1 O6 | Sc2 Bi2 W2 O12 | Cm | 8 | 0.004468 | 2025-12-14 12:22:39 | 1,064 | 2.549068 | 2.531706 | 2.457742 | 0.017362 | 0.073965 | 0.091327 | 0.091327 | -73.437376 | 0.01224 | 0.011711 | 0.009724 | -67.241692 | 0.010737 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8480615549346107, 0.0013594140922146, -0.0018937769909112], [-1.9255159762673892, 4.576830507625526, -2.3089083187130175], [0.0050257091614431, 0.094232987736692, 7.274992134590073]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8978912290840655, 0.0013216163779224983, -0.0013176472753479145], [-1.9508913147934188, 4.635336197424195, -2.375992993657545], [0.006244324902310287, 0.024678362923516522, 7.34537938802979]], "pbc": [true, true, true... | 0.011225 | 0.01224 | [
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-0.0080... | 0 | 0 | 0.130556 | 0.059257 | 0.132033 | 0.066616 | mattergen | mattergen_base |
mtgn_636377_H5S1Cl3 | H5 S1 Cl3 | H5 S1 Cl3 | P1 | 1 | -0.000376 | 2025-12-14 12:01:51 | 1,064 | 1.712864 | 1.727948 | 1.574865 | 0.015084 | 0.153082 | 0.137999 | 0.153082 | -30.092554 | 0.001781 | 0.001823 | 0.001079 | -30.195232 | 0.045529 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.010757703816769, 0.0658417957952148, 0.2733975310932765], [0.0824531461796756, 5.233871380266444, -0.0023171884157236], [0.126664235952892, -0.0342609608016018, 6.387293834802019]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.526704981034747, 0.05546220162842108, 0.49253239974839635], [0.08024116792108849, 5.329334332103208, 0.011260233331173892], [0.37348307041529943, -0.02246010274102133, 7.145818592557131]], "pbc": [true, true, true], "... | 0.001561 | 0.001823 | [
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-0.052... | 6 | 6 | 0.185533 | 0.106666 | 0.15321 | 0.122517 | mattergen | mattergen_base |
mtgn_983850_Ca1P1Pt3 | Ca1 P1 Pt3 | Ca1 P1 Pt3 | P4mm | 99 | 0.000001 | 2025-12-14 04:41:59 | 1,064 | 5.401328 | 5.400809 | 5.111034 | 0.000519 | 0.289775 | 0.290295 | 0.290295 | -29.94526 | 1.104784 | 1.105186 | 0.967505 | -30.113892 | 0.011674 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9834837227836544, -0.0019635745207076, 0.0004113893789174], [0.0018826089444836, 3.983035767785732, 3.44220935306e-05], [-0.0004677424546803, -0.0005066525339396, 5.4320715332302285]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.089992559435113, -0.002208256069132229, 0.00046571988112235885], [0.0017404893091455104, 4.089073688758186, 0.0003049746549803856], [-0.0003957029488030058, -0.00014163049042771128, 5.382322129505891]], "pbc": [true, ... | 1.059158 | 1.105186 | [
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0.091382... | 6 | 6 | 1.879611 | 1.792595 | 1.935288 | 1.754591 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3456934_Ce4Te2S1N2 | Ce4 Te2 S1 N2 | Ce8 Te4 S2 N4 | Cm | 8 | 0.003574 | 2025-12-14 06:45:14 | 1,064 | 2.666146 | 2.566249 | 2.449263 | 0.099897 | 0.116986 | 0.216883 | 0.216883 | -65.319468 | 1.401761 | 1.022368 | 1.069995 | -65.507034 | 0.005362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.896502946883297, 0.0002675393168152, -1.0434526693907344], [-0.3072060777752675, 7.072225446170082, -1.1451283542265127], [0.0302916567531169, 0.0179427153518588, 7.909695103639597]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9394425032314695, 0.0006482159254481938, -1.0549018326437796], [-0.313162793289778, 7.143216497813993, -1.1698530348894998], [0.02581150147744327, 0.0014202011044042737, 7.978487281799076]], "pbc": [true, true, true],... | 1.164708 | 1.401761 | [
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0.067927... | 6 | 6 | 0.120497 | 0.439067 | 0.123409 | 0.461397 | mattergen | mattergen_base |
mtgn_3332658_Ce2Cr2Ge2N1 | Ce2 Cr2 Ge2 N1 | Ce4 Cr4 Ge4 N2 | C2/m | 12 | null | 2025-12-14 08:33:50 | 1,064 | 4.385247 | 4.572253 | 4.634468 | 0.187006 | 0.062215 | 0.249221 | 0.249221 | -52.902481 | 3.179479 | 2.974508 | 3.347386 | -53.562695 | 0.028234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6141337666797644, -0.0004277019271137, 1.0997341550127675], [1.4590319271237255, 5.306359941062475, 1.691135646252988], [0.0723884768863941, -0.0117562609970366, 6.2487320457343305]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.742090831440834, -5.163823915645889e-05, 1.1388023282090867], [1.5213387971400123, 5.351622909864804, 1.718469889960694], [0.1638352292303717, 0.01827864548072514, 6.178867823843335]], "pbc": [true, true, true], "a": ... | 3.167124 | 3.347386 | [
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0.0472134... | 6 | 6 | 0.634409 | 1.482784 | 0.637698 | 1.524423 | mattergen | mattergen_base |
mtgn_3535856_Tl2Rh1F6 | Tl2 Rh1 F6 | Tl2 Rh1 F6 | P312 | 149 | 0.00283 | 2025-12-14 04:36:19 | 1,064 | 0.938536 | 0.931983 | 1.800914 | 0.006553 | 0.868931 | 0.862377 | 0.868931 | -38.424283 | 0.305369 | 0.30918 | 0.024293 | -38.775124 | 0.018219 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.308385021397812, 0.001276839300359, 0.0013527990048956], [-3.1535767057584296, 5.469103688909001, -0.0039338045667428], [0.0012215203576942, 0.0023909814717344, 5.320855240284511]], "pbc": [true, true, true], "a": 6.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.236452297492665, 0.00030146271779008676, 0.00013274129890890684], [-3.118448907329415, 5.400991343641152, -0.0030943048115345817], [0.00015586650036905682, 0.0027659013360942283, 5.622323461786384]], "pbc": [true, tru... | 0.212947 | 0.30918 | [
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... | 6 | 6 | 0.097285 | 0.025975 | 0.112213 | 0.031122 | mattergen | mattergen_base |
mtgn_3569420_Ge3Pd3Pt3 | Ge3 Pd3 Pt3 | Ge3 Pd3 Pt3 | P-62m | 189 | -0.000019 | 2025-12-14 12:33:43 | 1,064 | 6.324543 | 4.539041 | 4.543103 | 1.785502 | 0.004062 | 1.78144 | 1.785502 | -51.739537 | 1.171855 | 4.372928 | 4.367961 | -51.836288 | 0.003117 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6290213762529997, -0.003135742608005, 0.0012458564298809], [0.0059985242520007, 5.729195012700242, -3.2965312590433182], [-0.0023266829302243, -0.0104629200837943, 6.6093680721098895]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.754687798845146, -0.0032569155289361943, 0.0012963696444869266], [0.005999287364994613, 5.745144607303541, -3.3060312213702807], [-0.0023120188612681214, -0.008978354143402452, 6.631046138870407]], "pbc": [true, true,... | 3.304248 | 4.372928 | [
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0.053888504... | 6 | 6 | 0.529377 | 0.983905 | 0.533241 | 0.932809 | mattergen | mattergen_base |
mtgn_3665887_Rb2H1S1Br1 | Rb2 H1 S1 Br1 | Rb6 H3 S3 Br3 | R3m | 160 | 0.000562 | 2025-12-14 03:47:11 | 1,064 | 1.703469 | 1.704408 | 1.692012 | 0.000939 | 0.012396 | 0.011457 | 0.012396 | -16.856343 | 0.002495 | 0.002523 | 0.002098 | -16.965679 | 0.015716 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.904324192842907, -0.0036044072589579, -1.6605850827525577], [-2.726761224004219, 4.398001690842921, -0.0008580322998009], [-0.0550049939917486, -0.0305726953968597, 7.9049288422401]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.805042372256897, -0.001253204032226275, -1.6272673556387187], [-2.6695473012003283, 4.304730213557205, -0.0009154536436437286], [0.11649628826480943, 0.07570487870031592, 8.249723993350504]], "pbc": [true, true, true]... | 0.002372 | 0.002523 | [
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-0.046... | 6 | 6 | 0.21646 | 0.115546 | 0.21443 | 0.11747 | mattergen | mattergen_base |
mtgn_869358_Bi1P1Pd5 | Bi1 P1 Pd5 | Bi1 P1 Pd5 | P4/mmm | 123 | -0.000455 | 2025-12-14 09:16:30 | 1,064 | 5.56208 | 5.561456 | 6.64307 | 0.000624 | 1.081614 | 1.08099 | 1.081614 | -37.969471 | 2.332859 | 2.332357 | 2.611699 | -38.070721 | 0.00041 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.967963206626236, -0.0092427064386773, 0.0049412742725308], [0.0080210914696975, 3.9680635459176368, 0.010836062621567], [-0.0095739381324043, -0.020932554351966, 7.174509737930438]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.029069736938343, -0.008445348839719098, 0.0045601805915575465], [0.009085807444578821, 4.029685857300593, 0.009782357782961167], [-0.010505719859831963, -0.0233531884221858, 7.242139246734093]], "pbc": [true, true, tr... | 2.425639 | 2.611699 | [
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0.027849569... | 6 | 6 | 0.447556 | 0.554893 | 0.423838 | 0.531958 | mattergen | mattergen_base |
mtgn_2885968_Li2Sn1Cl6 | Li2 Sn1 Cl6 | Li2 Sn1 Cl6 | P-31m | 162 | -0.001878 | 2025-12-14 08:10:23 | 1,064 | 1.93825 | 1.938302 | 1.893175 | 0.000052 | 0.045127 | 0.045075 | 0.045127 | -30.769967 | 0.003663 | 0.003663 | 0.003275 | -31.053537 | 0.038621 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.320547217960718, -0.0002979948611418, 0.0011622978950219], [-3.1608020290366676, 5.473602748644489, -0.0006918974547212], [-0.0001608771912251, -0.0037871967285615, 5.9787418109065245]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.423921123145476, 0.0012825927851362541, 0.0007568475212219157], [-3.211125053836563, 5.563783768360686, -0.0022885670253544378], [-0.000619701582211511, -0.005876592801208567, 6.628530517725146]], "pbc": [true, true, ... | 0.003534 | 0.003663 | [
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0.00071... | 6 | 6 | 0.05214 | -0.042381 | 0.06673 | -0.020782 | mattergen | mattergen_base |
mtgn_1312121_Ti1Nb1C1S1 | Ti1 Nb1 C1 S1 | Ti3 Nb3 C3 S3 | R3m | 160 | 0.004329 | 2025-12-14 02:17:08 | 1,064 | 3.227376 | 3.078656 | 4.252674 | 0.14872 | 1.174018 | 1.025298 | 1.174018 | -35.352457 | 2.623958 | 2.751931 | 1.898088 | -35.403183 | 0.010172 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0682857418882388, 0.0055463254137431, 0.846275391936855], [1.4188154795770247, 2.7208160690831478, 0.8453322526779484], [-0.0124648730321302, -0.0052386667026485, 6.061873576419344]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1149461654416593, 0.0028163186617643954, 0.8567960732102846], [1.4378573019281238, 2.763786707027475, 0.8559718497972302], [-0.002627080780929289, 0.0010529929060475933, 6.1009491781469]], "pbc": [true, true, true], "... | 2.424659 | 2.751931 | [
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0.18095433651... | 6 | 6 | 0.747231 | 1.705463 | 0.849776 | 1.840369 | mattergen | mattergen_base |
mtgn_984658_Cr1Ni2S4 | Cr1 Ni2 S4 | Cr1 Ni2 S4 | P-42m | 111 | 0.004725 | 2025-12-14 11:43:09 | 1,064 | 3.085794 | 4.423418 | 4.423433 | 1.337624 | 0.000015 | 1.337639 | 1.337639 | -40.129866 | 0.995854 | 1.091294 | 1.091449 | -41.053207 | 0.028402 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.805871028591902, -0.0049954990824354, 0.0066979249273064], [0.0061302790071319, 5.191944547770291, 0.0039916514760797], [-0.0072327627015014, -0.0029690501719227, 5.192110948309567]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2687998121942465, -0.0054711221348122, 0.008418876345990376], [0.006554699819690762, 5.203981977980301, 0.0034424423208790416], [-0.006149836227829695, -0.0035357422107704295, 5.203864843398881]], "pbc": [true, true, ... | 1.059532 | 1.091449 | [
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0.03... | 6 | 6 | 0.525823 | 0.163338 | 0.53976 | 0.184751 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3369063_Ca1Ni1B2Os1 | Ca1 Ni1 B2 Os1 | Ca2 Ni2 B4 Os2 | I-4m2 | 119 | null | 2025-12-14 04:24:40 | 1,064 | 6.065136 | 6.04573 | 4.673226 | 0.019406 | 1.372504 | 1.39191 | 1.39191 | -33.806013 | 4.496841 | 4.44273 | 4.020938 | -34.107502 | 0.023884 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5115761735579274, 0.0002448291102753, -1.2281704344621542], [-0.4292198459208722, 3.485008514625958, -1.229345747497396], [-0.0262331306452796, -0.0284803521628061, 5.553750927670471]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5593524548280433, -0.0005730908126889891, -1.245774287021064], [-0.4358513610579601, 3.5321580923395333, -1.2469002113296195], [-0.029003929749998447, -0.03149083078268395, 5.626487345096093]], "pbc": [true, true, tru... | 4.32017 | 4.496841 | [
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0.04301893... | 6 | 6 | 0.517151 | 0.429025 | 0.518763 | 0.395945 | mattergen | mattergen_base |
mtgn_3649249_Rb2Cr1Br1Cl5 | Rb2 Cr1 Br1 Cl5 | Rb4 Cr2 Br2 Cl10 | I4mm | 107 | 0.004748 | 2025-12-14 10:17:54 | 1,064 | 2.066723 | 2.057956 | 2.049849 | 0.008767 | 0.008107 | 0.016874 | 0.016874 | -34.463836 | 0.116803 | 0.127214 | 0.138132 | -34.762676 | 0.013196 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.268546876325207, -0.032931236916511, -3.6292409198695816], [-4.118721528150558, 5.815482986118553, 0.1309967535252491], [-0.0991409756129093, 0.1419719981490677, 7.123692033344796]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.257172570439894, 0.0015986011833355666, -3.595137325597759], [-4.173313912413512, 5.895707865771608, -0.03346978023456406], [-0.002792099054422363, 0.009390555998868158, 7.222687257326352]], "pbc": [true, true, true],... | 0.127383 | 0.138132 | [
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-0.0272... | 6 | 6 | 0.078194 | 0.068537 | 0.07337 | 0.072377 | mattergen | mattergen_base |
mtgn_871962_Hf2Ti6O1 | Hf2 Ti6 O1 | Hf2 Ti6 O1 | P-3m1 | 164 | -0.000297 | 2025-12-14 07:20:30 | 1,064 | 5.472898 | 5.733398 | 5.732199 | 0.260499 | 0.001199 | 0.2593 | 0.260499 | -76.80135 | 4.774591 | 3.327093 | 3.321431 | -77.666649 | 0.005427 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.739297342689347, 0.001367054845158, 2.85735680475e-05], [-0.0018426036550746, 5.158528939110603, -2.9759549671318024], [-0.0003585253018055, -0.002056013758628, 5.953964290893256]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.826696191433739, 0.0017705305919363614, 0.0001542775752007021], [-0.0015339685139076757, 5.2262904989960655, -3.014831331061339], [-0.00020695354841955942, -0.0027643986077463462, 6.030562736380025]], "pbc": [true, tr... | 3.807705 | 4.774591 | [
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-0.070376580... | 6 | 6 | 0.455058 | 1.709898 | 0.470209 | 1.607751 | mattergen | mattergen_base |
mtgn_994002_Tl3S6 | Tl3 S6 | Tl6 S12 | C2/m | 12 | 0.001404 | 2025-12-14 04:50:15 | 1,064 | 2.395822 | 2.880732 | 2.720285 | 0.48491 | 0.160448 | 0.324462 | 0.48491 | -32.795781 | 0.387383 | 0.397642 | 0.320077 | -33.084648 | 0.022892 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.333726260640092, 0.1408682798122077, 0.5936406526167671], [0.4242334503462449, 6.013236415655827, 2.067663243826509], [0.1882618769692948, -0.0185504701434285, 6.371331574737375]], "pbc": [true, true, true], "a": 7.35... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.222217555144754, 0.059394323955709045, 0.46737675594676525], [0.31686096059860924, 6.10147166297422, 2.019601995631027], [0.07088140088139182, -0.08914137284397623, 6.4417393132155745]], "pbc": [true, true, true], "a"... | 0.368367 | 0.397642 | [
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-0.0... | 6 | 6 | 0.268318 | -0.070955 | 0.263022 | -0.062583 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_612959_Sr1Pb1S2 | Sr1 Pb1 S2 | Sr1 Pb1 S2 | P4/mmm | 123 | 0.000001 | 2025-12-14 02:52:51 | 1,064 | 3.357179 | 3.357075 | 2.962723 | 0.000104 | 0.394353 | 0.394457 | 0.394457 | -18.918494 | 0.053423 | 0.053439 | 0.025028 | -19.030785 | 0.00026 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.236478229137221, 0.0001903994415297, 9.9426620133e-05], [-7.29051533586e-05, 4.236296204853119, 3.960238304e-06], [0.0001600076343087, 0.0002691906783249, 5.985516042828942]], "pbc": [true, true, true], "a": 4.2364782... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.266765118753945, 0.00012057718386157493, -8.01796565563938e-06], [-0.00014460800312952313, 4.266717591011187, -0.00014890294167216756], [8.394535563728695e-06, 5.4982636736982554e-05, 6.048407019948376]], "pbc": [true... | 0.043963 | 0.053439 | [
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0.056481... | 6 | 6 | 0.059606 | -0.041382 | 0.05813 | -0.045582 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_1290714_Ce4Al2Os3 | Ce4 Al2 Os3 | Ce8 Al4 Os6 | Amm2 | 38 | -0.000031 | 2025-12-14 03:57:09 | 1,064 | 5.003946 | 5.135296 | 4.886771 | 0.13135 | 0.248525 | 0.117175 | 0.248525 | -68.489742 | 3.72596 | 3.649721 | 3.533826 | -68.21685 | 0.025214 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.130588850762423, -0.0005355389503719, -0.0005828540445639], [-2.78731857047e-05, 6.1942512405354915, -3.7008308937692345], [0.0009842430253423, -0.1149996812953447, 7.214935615550826]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.21537107899952, -0.0002747727138943708, -0.000567673494463302], [0.00038406492939633744, 6.252125385223228, -3.5084513755124687], [0.0010436144050312243, 0.0774959541940435, 7.163829523729774]], "pbc": [true, true, tr... | 3.636502 | 3.72596 | [
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0.06372669213... | 6 | 6 | 0.574495 | 1.711334 | 0.527818 | 1.534328 | mattergen | mattergen_base |
mtgn_2878292_Cd2In2S5 | Cd2 In2 S5 | Cd2 In2 S5 | P1 | 1 | 0.002532 | 2025-12-14 12:17:33 | 1,064 | 2.944367 | 2.856978 | 2.89895 | 0.087389 | 0.041973 | 0.045417 | 0.087389 | -32.332772 | 0.263622 | 0.107334 | 0.158471 | -33.198406 | 0.01975 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.151628305439667, -0.0010351277504894, -2.3177693790290546], [-2.6020947123302274, 6.422883238184244, 1.1051294968653533], [0.0384410434239026, 0.0295637942599745, 6.978433046397558]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.255084539116627, -0.0018241085443447959, -2.373127036327789], [-2.6591022857657385, 6.491512624939388, 1.123017933494869], [0.0057668936408840936, 0.0198711043245772, 7.070534090223342]], "pbc": [true, true, true], "a... | 0.176476 | 0.263622 | [
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-0.03... | 6 | 6 | 0.033788 | 0.06925 | 0.042401 | 0.076864 | mattergen | mattergen_base |
mtgn_3251163_Tl2Pt1Br6 | Tl2 Pt1 Br6 | Tl2 Pt1 Br6 | P-3m1 | 164 | 0.000165 | 2025-12-14 05:09:46 | 1,064 | 2.663972 | 2.803464 | 2.805521 | 0.139492 | 0.002057 | 0.141549 | 0.141549 | -25.50522 | 0.055218 | 0.051115 | 0.05147 | -25.889959 | 0.042938 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.148440640334095, 0.0018418899103866, -0.1050780507006137], [-0.0259790767593946, 6.325650333626373, 3.6200919898873303], [0.0176790328510308, 0.0252552585962205, 7.288767989234802]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.774058022832072, 0.005158347878550333, -0.10792895662555277], [-0.027817154379234096, 6.358736999361367, 3.628991046184923], [0.015375273841859348, 0.014714715845282784, 7.325313682974133]], "pbc": [true, true, true],... | 0.052601 | 0.055218 | [
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0.03... | 6 | 6 | 0.185115 | 0.084862 | 0.204902 | 0.1119 | mattergen | mattergen_base |
mtgn_3333780_Li2Co1Rh1N1 | Li2 Co1 Rh1 N1 | Li2 Co1 Rh1 N1 | Pmmm | 47 | null | 2025-12-14 03:53:50 | 1,064 | 4.816035 | 3.788364 | 4.333707 | 1.027671 | 0.545343 | 0.482328 | 1.027671 | -27.670831 | 3.079463 | 0.533106 | 5.051011 | -27.701084 | 0.000263 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.562477357617932, -0.0005223313031132, -0.0012075653599107], [0.0012134622900634, 3.9339611839253887, 0.0002612140027677], [0.001358674328155, -0.000205381450535, 3.9632379920706464]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.552837492229331, -0.0006666098424858522, -0.0013009880699911174], [0.0010845707542620846, 4.099096246250488, 0.00037750504319523985], [0.001275503105698743, -0.0001039949486159542, 4.0362996202928]], "pbc": [true, tru... | 2.88786 | 5.051011 | [
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0.051... | 6 | 6 | 1.364474 | 1.493768 | 1.432145 | 1.401084 | mattergen | mattergen_base |
mtgn_718924_Cs2I2 | Cs2 I2 | Cs2 I2 | P6_3/mmc | 194 | 0.000003 | 2025-12-14 02:08:53 | 1,064 | 1.749174 | 1.749459 | 1.773643 | 0.000286 | 0.024184 | 0.02447 | 0.02447 | -10.940437 | 0.002916 | 0.002915 | 0.003186 | -10.948237 | 0.000752 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.408812538099898, 0.0004268678976067, 0.0018904314856429], [-2.6982750488945957, 4.6885503958961, -0.0041810580017059], [0.0068981295894238, -0.0013966463582074, 9.550888243889785]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.19361577147398, 0.0026252319277883613, -0.0006558233590654715], [-2.5889994973956076, 4.503377259317395, -0.0007440702716101999], [0.0019642416945600803, 0.0034622639920603, 10.014385954777772]], "pbc": [true, true, t... | 0.003005 | 0.003186 | [
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mtgn_3623078_Sc2C1F2 | Sc2 C1 F2 | Sc2 C1 F2 | P-3m1 | 164 | -0.000023 | 2025-12-14 04:40:18 | 1,064 | 3.975114 | 3.974084 | 2.590325 | 0.00103 | 1.383759 | 1.384789 | 1.384789 | -37.568345 | 0.251653 | 0.251278 | 0.019573 | -37.828167 | 0.043875 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.263760221525482, 0.0011297720303335, -0.0020730484527257], [-1.6328327064352877, 2.8261154918828884, 0.0012241380449868], [0.002613127832983, 0.0012188334817555, 6.76474399793801]], "pbc": [true, true, true], "a": 3.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3005376946522014, 0.0005957666157404872, -0.0023870453019204964], [-1.6517054700655305, 2.8582685119060174, 0.0015600061147279128], [0.0024512082399208625, 0.0015658874645607089, 7.243283965703]], "pbc": [true, true, ... | 0.174168 | 0.251653 | [
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0.00364138... | 0 | 0 | 0.355508 | 0.362911 | 0.328546 | 0.59013 | mattergen | mattergen_base |
mtgn_3487342_Li2H6Rh1 | Li2 H6 Rh1 | Li8 H24 Rh4 | Fm-3m | 225 | 0.011821 | 2025-12-14 04:11:53 | 1,064 | 2.781809 | 2.140216 | 2.230164 | 0.641593 | 0.089947 | 0.551645 | 0.641593 | -32.247032 | 1.652683 | 2.409943 | 2.302701 | -33.338966 | 0.032902 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8328082122230267, -0.0008760593046569, 2.2138476893037686], [1.2751544020799044, 3.615214236866673, 2.2090478042767705], [0.0003083305439788, 0.0030054685083032, 4.424695666033029]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.008980706292546, -0.0003133740064065883, 2.3169759203712004], [1.3343539161081188, 3.782113227098457, 2.311918861785287], [0.00024449715450906894, 0.003047569253494303, 4.630948078292101]], "pbc": [true, true, true], ... | 2.121776 | 2.409943 | [
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mtgn_3555478_Hf3Al3Co1Au2 | Hf3 Al3 Co1 Au2 | Hf3 Al3 Co1 Au2 | P-62m | 189 | 0.000002 | 2025-12-14 05:57:55 | 1,064 | 4.246016 | 5.208957 | 5.433256 | 0.962941 | 0.224299 | 1.18724 | 1.18724 | -59.983456 | 2.568278 | 3.469399 | 3.682101 | -60.096214 | 0.007608 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9885624192768625, -0.0002163097135475, -0.000192357832436], [-8.74002355171e-05, 5.722672877728199, -3.3045785444961826], [0.0006443556994535, -0.0046585196458657, 6.61382922142846]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.900002935058656, -0.00018716361468123656, -0.00033532632807806644], [6.610395618503114e-05, 5.925047304402669, -3.4162345427398573], [0.0004124646167891189, -0.004054768105970227, 6.838626820859349]], "pbc": [true, tr... | 3.239926 | 3.682101 | [
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0.078067852... | 6 | 6 | 0.237153 | 1.980674 | 0.196568 | 2.159226 | mattergen | mattergen_base |
mtgn_3513553_Ce1F3 | Ce1 F3 | Ce1 F3 | P-3m1 | 164 | 0.004197 | 2025-12-14 02:27:50 | 1,064 | 1.564295 | 1.541313 | 1.63325 | 0.022981 | 0.091937 | 0.068955 | 0.091937 | -27.167241 | 0.014767 | 0.01862 | 0.002357 | -27.465067 | 0.018956 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.163915452378983, 0.0258320407582222, -0.0061910674941339], [-2.07514669266425, 3.6116835304382304, -0.009239659774119], [0.0187765056656112, 0.0062828812231921, 4.5898863653354045]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.217187616425113, 0.005323514493584599, -0.018950412753800213], [-2.119624987616477, 3.65015296924475, -0.0025769688064691894], [0.005127119405677689, 0.006538167250408628, 4.617260991090669]], "pbc": [true, true, true... | 0.011915 | 0.01862 | [
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-0.11... | 6 | 6 | 0.066091 | -0.10306 | 0.054507 | -0.099867 | mattergen | mattergen_base |
mtgn_3376250_Fe1Ni1H2 | Fe1 Ni1 H2 | Fe3 Ni3 H6 | R-3m | 166 | 0.010939 | 2025-12-14 02:02:26 | 1,064 | 4.229309 | 4.828524 | 4.755471 | 0.599215 | 0.073053 | 0.526162 | 0.599215 | -20.508778 | 2.54752 | 2.697377 | 2.036297 | -20.971642 | 0.000467 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.4952285000773946, -0.0024807008750361, 0.7357107570740999], [1.139259342927927, 2.2198361327934957, 0.7360157014818559], [3.60452393361e-05, -0.0005825337515782, 4.570239743445004]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.503479808866273, -0.0015757871851945237, 0.7407004444372433], [1.1438155551242954, 2.22659428241435, 0.7410851804258736], [-0.03214607112433342, -0.020078205035374243, 4.710329328341249]], "pbc": [true, true, true], "... | 2.427065 | 2.697377 | [
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mtgn_3395579_Ce2Pb1N2 | Ce2 Pb1 N2 | Ce4 Pb2 N4 | I4/mmm | 139 | 0.002383 | 2025-12-14 04:23:41 | 1,064 | 4.262463 | 4.263957 | 4.371273 | 0.001494 | 0.107316 | 0.10881 | 0.10881 | -37.899947 | 1.794209 | 1.805471 | 2.533244 | -38.162949 | 0.001139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8356538203974337, -0.0004805577671131, -1.0648406239072563], [-0.2952363706139491, 3.823462598160919, -1.0680143304632541], [-0.0349672998171341, -0.0338963353933182, 7.298644639018139]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8429488172402975, -0.001132021258335613, -1.0678359069319718], [-0.2965127021187826, 3.8307022938937814, -1.0712574794397136], [-0.04025559608580971, -0.040072670006976986, 7.300350324025339]], "pbc": [true, true, tru... | 2.044308 | 2.533244 | [
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0.027... | 6 | 6 | 0.384957 | 1.424281 | 0.389113 | 1.43161 | mattergen | mattergen_base |
mtgn_3656957_Hf6Ge2P1 | Hf6 Ge2 P1 | Hf6 Ge2 P1 | P-62m | 189 | 0 | 2025-12-14 05:34:49 | 1,064 | 4.148126 | 5.124696 | 5.124799 | 0.97657 | 0.000102 | 0.976672 | 0.976672 | -80.97095 | 3.014988 | 3.841876 | 3.839917 | -81.077942 | 0.005638 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.692349765608193, 0.0029527468435101, -0.0038056944425935], [-0.0081337964980659, 6.234235934164141, -3.5995272529409417], [0.007653943419346, 0.0001425340963617, 7.19845255761647]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.679504573782368, 0.0027255959964578996, -0.0038678356399912384], [-0.00858468922309142, 6.352065157972884, -3.6675658398024917], [0.007649866436688027, 0.00021999373725693487, 7.334648770899245]], "pbc": [true, true, ... | 3.565594 | 3.841876 | [
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0.093653... | 6 | 6 | 0.311645 | 3.171257 | 0.30676 | 3.13283 | mattergen | mattergen_base |
mtgn_990613_Cu1Te2Br1 | Cu1 Te2 Br1 | Cu2 Te4 Br2 | Cm | 8 | 0.01208 | 2025-12-14 02:52:28 | 1,064 | 4.145113 | 3.107585 | 4.045933 | 1.037527 | 0.938347 | 0.09918 | 1.037527 | -11.980725 | 0.613807 | 0.342179 | 0.640446 | -12.498299 | 0.050503 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.715032143769897, -0.0004924693920262, 1.2688630828643213], [1.6627965294993818, 5.447070101588178, 1.2487842027833616], [-0.0489388255057315, -0.0337517316543755, 6.21404962461307]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.923629428842554, -0.0046164581713559714, 1.3412873889395667], [1.6873576736758387, 5.5806073473202344, 1.5033420043623094], [0.06285164946272505, 0.2179423875292737, 6.234395018769779]], "pbc": [true, true, true], "a"... | 0.532144 | 0.640446 | [
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0.04460380... | 6 | 1 | 0.312214 | 0.39013 | 0.354731 | 0.481266 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3299050_Li4Ni1Rh1Au1N2 | Li4 Ni1 Rh1 Au1 N2 | Li4 Ni1 Rh1 Au1 N2 | P4/mmm | 123 | null | 2025-12-14 11:23:25 | 1,064 | 3.131826 | 3.131628 | 4.096336 | 0.000198 | 0.964708 | 0.96451 | 0.964708 | -43.386578 | 4.068825 | 4.068427 | 4.224177 | -43.710548 | 0.001871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.995680167206259, 2.31505518441e-05, 0.0006134639044942], [-2.32226554844e-05, 3.9958595918755795, 0.0013399817454917], [-0.0003848513934065, -0.0037981265948147, 7.272888523154398]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.137896072471483, 2.3140302181875926e-05, 0.0006335206605846873], [-2.495001845060827e-05, 4.13821365648919, 0.0017474539645778225], [-0.00035329408007662755, -0.0031620123532013766, 7.259052150316563]], "pbc": [true, ... | 4.120476 | 4.224177 | [
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0.02803... | 6 | 6 | 0.703934 | 0.971445 | 0.74438 | 1.025473 | mattergen | mattergen_base |
mtgn_995814_Li2Cd1S2 | Li2 Cd1 S2 | Li2 Cd1 S2 | P-3m1 | 164 | 0.011654 | 2025-12-14 03:57:57 | 1,064 | 2.547251 | 2.547408 | 2.540393 | 0.000157 | 0.007015 | 0.006858 | 0.007015 | -17.78326 | 0.009422 | 0.009421 | 0.009782 | -18.015692 | 0.007038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9434349036826695, 0.0073282039090644, -0.0013059457319738], [-1.9791743611700052, 3.4108634708596988, -0.0056124466940047], [0.0029205757847469, 0.011052007162913, 6.324133918674642]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.007038167765543, 0.006646266563861319, -0.001029878942295209], [-2.011789433669735, 3.46619070370428, -0.005885398636191998], [0.0034203304052791627, 0.011035503187165913, 6.353511605777787]], "pbc": [true, true, true... | 0.009542 | 0.009782 | [
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0.018... | 6 | 6 | 0.056358 | 0.050085 | 0.060797 | 0.063826 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3161599_Li1Mn1Cl4 | Li1 Mn1 Cl4 | Li1 Mn1 Cl4 | P-1 | 2 | -0.000108 | 2025-12-14 06:34:00 | 1,064 | 2.097832 | 2.487698 | 2.238416 | 0.389867 | 0.249283 | 0.140584 | 0.389867 | -25.727743 | 0.143172 | 0.114644 | 0.117494 | -26.007843 | 0.047459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.582153001229488, -0.0071652268899199, -0.6787062412459213], [-0.7286522744782492, 5.480548269006611, -2.5497835670666165], [-0.0725670237363604, -0.2940213826308123, 6.708532150804709]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6778044519847226, -0.033804399602168245, -0.6616502373910411], [-0.8047380159910466, 5.637255614701895, -2.5713052567647656], [0.07632931769006705, -0.027715706678717495, 7.313676988234052]], "pbc": [true, true, true]... | 0.125103 | 0.143172 | [
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0.0322132... | 6 | 6 | 0.158061 | 0.009578 | 0.183411 | 0.054515 | mattergen | mattergen_base |
mtgn_3493742_Ce4As2S1N2 | Ce4 As2 S1 N2 | Ce8 As4 S2 N4 | C2/m | 12 | null | 2025-12-14 05:46:50 | 1,064 | 4.693038 | 4.656373 | 4.402983 | 0.036666 | 0.25339 | 0.290056 | 0.290056 | -67.516423 | 1.965912 | 1.81257 | 1.845442 | -67.80471 | 0.014712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7552989098079816, -0.0004497307842748, -1.007274714569944], [-0.669349862301268, 6.542740719229579, -2.498733731412363], [0.0229660998501698, -0.0075103564334333, 7.5880819985358015]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7920267169840582, -0.0007176584708992826, -1.017241577133216], [-0.6735339863524427, 6.605490664296669, -2.5129383036176094], [0.03401339408619768, 0.02119762378181401, 7.703497221148945]], "pbc": [true, true, true], ... | 1.874641 | 1.965912 | [
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0.093593444... | 6 | 6 | 0.15477 | 0.546527 | 0.161259 | 0.548334 | mattergen | mattergen_base |
mtgn_3635882_Ca2Ce1Te3 | Ca2 Ce1 Te3 | Ca4 Ce2 Te6 | Immm | 71 | 0.007328 | 2025-12-14 06:25:36 | 1,064 | 1.720173 | 1.986184 | 2.158993 | 0.266011 | 0.172809 | 0.43882 | 0.43882 | -28.207247 | 1.092564 | 1.239689 | 0.718784 | -28.408169 | 0.000827 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.266535296918047, -2.35120308091e-05, -1.2729603158428369], [-0.7734466179692113, 5.741349931091579, -2.5904177553524956], [-0.001965590700604, 0.0027669919123697, 7.7837847202249595]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3107101603931275, 2.0689354122209632e-05, -1.2854155419442401], [-0.7811304730144585, 5.794035868422765, -2.614873967012342], [-0.005109411816076336, -0.001145657278985729, 7.849477414085735]], "pbc": [true, true, tru... | 1.017012 | 1.239689 | [
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0.0916321493... | 6 | 6 | 0.145053 | 0.156873 | 0.087832 | 0.190197 | mattergen | mattergen_base |
mtgn_3375634_Na4Tl3 | Na4 Tl3 | Na8 Tl6 | C2/m | 12 | 0.000386 | 2025-12-14 11:10:53 | 1,064 | 3.777066 | 4.05194 | 4.722348 | 0.274874 | 0.670408 | 0.945282 | 0.945282 | -12.685353 | 6.339008 | 5.62707 | 5.840177 | -13.066485 | 0.011807 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.349678213921101, 0.0012308061796731, 0.0043713811467781], [-2.673689025441491, 4.541112972513274, -1.6271731135045442], [-0.0085884229067282, 0.0943188240490062, 8.052986625359804]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.469099658028116, -1.188190371421047e-05, 0.009920036046304865], [-2.7360095471819688, 4.465185628473482, -1.7566377644677078], [-0.0008142407181437903, 0.003305293995986629, 8.422305942547155]], "pbc": [true, true, tr... | 5.935419 | 6.339008 | [
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mtgn_787991_Li2Pt1Cl6 | Li2 Pt1 Cl6 | Li2 Pt1 Cl6 | P312 | 149 | -0.000799 | 2025-12-14 11:08:14 | 1,064 | 2.251509 | 2.251664 | 2.224235 | 0.000156 | 0.027429 | 0.027274 | 0.027429 | -30.567323 | 0.013835 | 0.013856 | 0.010993 | -30.516224 | 0.021078 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.147540612761701, 0.0032964999234963, 0.0062840136284103], [3.070359356727165, 5.325627164914433, 0.0067914006827224], [-0.0039054924084599, -0.0050869936563514, 6.123541509745309]], "pbc": [true, true, true], "a": 6.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.362369651591926, 0.003948378384514034, 0.0075945064687306585], [3.1781201907147505, 5.511835037168234, 0.007266092004208935], [-0.0029148682953429156, -0.005590003093528081, 6.300998506009928]], "pbc": [true, true, tr... | 0.012895 | 0.013856 | [
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0.031... | 6 | 6 | 0.32107 | 0.085909 | 0.374653 | 0.112805 | mattergen | mattergen_base |
mtgn_575533_Ge2N2 | Ge2 N2 | Ge4 N4 | Imm2 | 44 | null | 2025-12-14 03:07:12 | 1,064 | 2.569863 | 3.343735 | 2.647343 | 0.773872 | 0.696391 | 0.077481 | 0.773872 | -25.219512 | 0.00967 | 0.15704 | 0.047179 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1103937704101168, 0.0050789232412768, -0.0035401541446857], [-1.5630258019686067, 3.806831787730565, -2.5525126556917352], [0.0058131938066129, -0.0326322360658795, 5.157959676153603]], "pbc": [true, true, true], "a":... | null | 0.071296 | 0.15704 | null | [
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mtgn_3155734_Ce1Co1H2N1 | Ce1 Co1 H2 N1 | Ce1 Co1 H2 N1 | P4/mmm | 123 | 0.000809 | 2025-12-14 05:14:29 | 1,064 | 4.367565 | 4.367757 | 3.219064 | 0.000192 | 1.148692 | 1.148501 | 1.148692 | -31.451901 | 2.719067 | 2.720184 | 3.049799 | -31.328295 | 0.000522 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.444067402687564, -0.0009595387627467, 0.0029246789331299], [0.0010915067465651, 3.443742504500791, 0.0018418894756085], [-0.0022462693061184, -0.001431612793305, 3.888577479901932]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.469311813525549, -0.00024952625940394247, 0.0044795931472020566], [0.0018155002432794552, 3.465339132503505, 0.0028354056036924563], [-0.0005596074178432091, -0.000352971718158412, 3.948750534309895]], "pbc": [true, t... | 2.829683 | 3.049799 | [
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0.01945002... | 6 | 6 | 0.655779 | 0.746632 | 0.682022 | 0.860053 | mattergen | mattergen_base |
mtgn_3503102_Rb2Cd3S4 | Rb2 Cd3 S4 | Rb4 Cd6 S8 | C2/m | 12 | 0.003859 | 2025-12-14 10:50:06 | 1,064 | 2.494715 | 2.399372 | 2.42165 | 0.095344 | 0.022279 | 0.073065 | 0.095344 | -27.873133 | 0.017437 | 0.013566 | 0.013772 | -28.404385 | 0.009842 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.913774721304941, 0.0005981925647853, -0.9530842107236538], [-0.5297972701963026, 7.307161630823139, -2.1672535071336845], [0.015795868554524, 0.0426927081790327, 8.573235743605878]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.953597259707617, 0.000187143782247683, -0.9624725272352082], [-0.547238655273744, 7.320076492991676, -2.234892925352784], [0.027107839410846834, 0.003164433807801727, 8.703487122847523]], "pbc": [true, true, true], "a... | 0.014925 | 0.017437 | [
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mtgn_3246846_Ca2Bi1S3Cl1 | Ca2 Bi1 S3 Cl1 | Ca4 Bi2 S6 Cl2 | Cm | 8 | 0.002064 | 2025-12-14 12:21:19 | 1,064 | 2.702399 | 2.446918 | 2.462378 | 0.255481 | 0.01546 | 0.240021 | 0.255481 | -32.774817 | 0.016115 | 0.010401 | 0.010254 | -32.937405 | 0.004582 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.03018093770312, 2.30229904328e-05, -0.0015058007291173], [-2.01528503909535, 6.564877554137976, -1.4389408073350973], [0.0015154173820377, -0.0023314888560956, 7.2304784578877905]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.072636995443487, 0.00030063000059997187, -0.0016808555723562396], [-2.035990117581729, 6.619851544255151, -1.4128601981480577], [0.001220695560039796, 0.02868074505979725, 7.242020657374419]], "pbc": [true, true, true... | 0.012257 | 0.016115 | [
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0.03794... | 6 | 6 | 0.169767 | 0.010037 | 0.174458 | 0.011865 | mattergen | mattergen_base |
mtgn_722681_Rb2I2 | Rb2 I2 | Rb2 I2 | P6_3/mmc | 194 | 0.000303 | 2025-12-14 03:40:08 | 1,064 | 1.757131 | 1.757131 | 1.785892 | 0 | 0.028761 | 0.028761 | 0.028761 | -10.867379 | 0.002931 | 0.002931 | 0.00322 | -10.962741 | 0.000838 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.103909360914323, -0.0004271243820612, 0.0001377192642421], [-2.552921673677368, 4.417775340785853, -4.28379650766e-05], [0.000143955203373, 0.0045390900693928, 9.150343067200472]], "pbc": [true, true, true], "a": 5.10... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.950797511706248, 0.000904206423161695, -3.6978107052576965e-05], [-2.475195317593701, 4.287327631969368, -0.0007987371328344341], [-0.00022470188320215082, 0.002622904044419022, 9.762504252643735]], "pbc": [true, true... | 0.003027 | 0.00322 | [
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mtgn_3311089_Rb1Ba1Co1F6 | Rb1 Ba1 Co1 F6 | Rb1 Ba1 Co1 F6 | P3m1 | 156 | 0.001227 | 2025-12-14 12:44:25 | 1,064 | 1.77724 | 1.807398 | 1.807508 | 0.030157 | 0.000111 | 0.030268 | 0.030268 | -45.357583 | 0.019581 | 0.01693 | 0.016929 | -44.553787 | 0.007586 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.704429857833632, -0.00164859499311, 0.0005590180341551], [-0.0006275867855591, 4.935356041785484, -2.858073568651044], [0.0003242205880666, 0.0052364402675502, 5.702191106081172]], "pbc": [true, true, true], "a": 4.70... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.736070866111299, -0.0004777384287138186, -0.0001592119810677619], [0.0010416995728416655, 4.964266316687787, -2.877877395526584], [-0.0005453907926413113, 0.003471383379499067, 5.738601651008856]], "pbc": [true, true,... | 0.017814 | 0.019581 | [
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mtgn_772093_Li1Ca1P2Pd1 | Li1 Ca1 P2 Pd1 | Li2 Ca2 P4 Pd2 | I-4m2 | 119 | -0 | 2025-12-14 04:02:23 | 1,064 | 3.238859 | 3.373501 | 4.1994 | 0.134642 | 0.825899 | 0.960542 | 0.960542 | -24.365235 | 1.272362 | 1.30369 | 1.318962 | -24.252022 | 0.007394 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.725429256345417, 0.0030176512112221, -1.3754722770575387], [-0.4976580007321229, 3.6922721083034036, -1.374456939519644], [0.0171219270046635, 0.0180684301836934, 5.8025110618414875]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8447621930186244, -0.0021976126245520796, -1.4165231388881647], [-0.5188693874668469, 3.809947359984852, -1.4154937058589778], [-0.05897642215247548, -0.06905799773073695, 5.767979180495605]], "pbc": [true, true, true... | 1.298338 | 1.318962 | [
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0.0466066044... | 6 | 6 | 0.158327 | 0.452874 | 0.149331 | 0.538701 | mattergen | mattergen_base |
mtgn_3496863_Hf6Cr1Pb2 | Hf6 Cr1 Pb2 | Hf6 Cr1 Pb2 | P-62m | 189 | 0.00001 | 2025-12-14 03:59:46 | 1,064 | 5.406869 | 4.354909 | 4.358554 | 1.05196 | 0.003645 | 1.048315 | 1.05196 | -76.732985 | 4.210598 | 3.314685 | 3.316111 | -77.233147 | 0.010987 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4305999713574242, -0.0039570837185202, 0.0047577990178413], [0.0133884632347008, 6.91337481635481, -3.9717061739255763], [-0.0115937647338295, -0.0160986517370886, 7.97599657378536]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5202928334827233, -0.003918649539085599, 0.005102185159599259], [0.01348524533514045, 6.9633132730765235, -3.9983965473535537], [-0.011189410900709917, -0.016130339590215353, 8.029743601206922]], "pbc": [true, true, t... | 3.613798 | 4.210598 | [
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-0.00950389... | 6 | 6 | 0.361468 | 3.231244 | 0.327692 | 3.133577 | mattergen | mattergen_base |
mtgn_2945477_Tl2Os1Br6 | Tl2 Os1 Br6 | Tl4 Os2 Br12 | C2/m | 12 | -0.000687 | 2025-12-14 07:01:01 | 1,064 | 2.70954 | 2.677655 | 2.692579 | 0.031885 | 0.014924 | 0.016961 | 0.031885 | -30.017427 | 0.138953 | 0.113738 | 0.135205 | -30.212368 | 0.039208 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.379581086776504, 0.0055882524506322, -3.7167232884805577], [-2.1108212424941595, 6.006281664215833, -3.6726727783769433], [-0.0185862680583222, -0.0496279698999614, 7.314248283897164]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.501958382066512, 0.01119364088558839, -3.7429195394826187], [-2.14074506229666, 6.04923654531537, -3.6893969199531433], [-0.009230191683029507, -0.024974264104300193, 7.382841958964043]], "pbc": [true, true, true], "a... | 0.129299 | 0.138953 | [
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0.0093489... | 6 | 6 | 0.101132 | 0.002989 | 0.103203 | 0.013082 | mattergen | mattergen_base |
mtgn_3388602_Sn1Pb3Au3 | Sn1 Pb3 Au3 | Sn2 Pb6 Au6 | Imm2 | 44 | -0.000183 | 2025-12-14 09:53:46 | 1,064 | 5.452104 | 5.549232 | 5.232131 | 0.097129 | 0.317101 | 0.219972 | 0.317101 | -24.998929 | 4.001391 | 4.943377 | 5.06782 | -25.696589 | 0.007504 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.016497973551083, 0.00328865602969, 1.2822172038634154], [1.2607837123691121, 6.179487846036275, 2.864654182480037], [-0.0311649191462226, 0.073848990738184, 6.9266841898626685]], "pbc": [true, true, true], "a": 4.2162... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0077689481494, 0.008963732130488202, 1.2881456894586178], [1.263795338544331, 6.362170464569971, 2.8871968017988228], [-0.07616854793703295, 0.02978372220169158, 7.100745331771563]], "pbc": [true, true, true], "a": 4.... | 4.670863 | 5.06782 | [
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0.0515805047... | 6 | 6 | 0.664559 | 2.223217 | 0.647045 | 2.369363 | mattergen | mattergen_base |
mtgn_985483_Rb2S2 | Rb2 S2 | Rb4 S4 | Immm | 71 | -0.000007 | 2025-12-14 02:35:20 | 1,064 | 1.799923 | 1.917061 | 1.852733 | 0.117138 | 0.064328 | 0.05281 | 0.117138 | -13.776863 | 0.004917 | 0.004851 | 0.004561 | -13.89927 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.598797713290401, -0.0133441105239273, 2.104235419395116], [1.7801958292944853, 5.388525420941297, 2.2216207105217607], [-0.0026231828445383, 0.008531490576231, 6.099410873923652]], "pbc": [true, true, true], "a": 5.05... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.414249450839175, -0.011453305341195276, 2.0180046057467296], [1.7795384258179365, 5.551633936322907, 1.9816093302663147], [-0.14126033562677084, -0.23851739808042619, 6.15066704024098]], "pbc": [true, true, true], "a"... | 0.004776 | 0.004917 | [
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-0.... | 6 | 6 | 0.106823 | 0.113568 | 0.04848 | 0.10523 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3311834_Li2Cr1F6 | Li2 Cr1 F6 | Li2 Cr1 F6 | P312 | 149 | 0.002171 | 2025-12-14 03:17:08 | 1,064 | 1.666085 | 1.665578 | 1.579482 | 0.000507 | 0.086095 | 0.086603 | 0.086603 | -48.276687 | 0.037933 | 0.038065 | 0.044318 | -46.494228 | 0.005571 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.948057073197344, -0.002623022970496, 0.0024181889116923], [-2.4742341883595107, 4.28592485391574, -0.0039435725798637], [0.0007311802828309, -0.0018501085584522, 4.461758360507202]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.020996241868042, -0.004447847582305774, 0.0035461395326881716], [-2.512253177073958, 4.350681588292998, -0.005421831359850842], [0.0017142003398692863, -0.002773187620347671, 4.555761987103961]], "pbc": [true, true, t... | 0.040105 | 0.044318 | [
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-0.085370... | 6 | 6 | 0.096723 | 0.138318 | 0.084849 | 0.161515 | mattergen | mattergen_base |
mtgn_3282941_Cu2Pd1I4 | Cu2 Pd1 I4 | Cu4 Pd2 I8 | C2/m | 12 | 0.000229 | 2025-12-14 12:42:45 | 1,064 | 2.757806 | 1.971447 | 2.643362 | 0.786359 | 0.671915 | 0.114443 | 0.786359 | -19.837185 | 1.603993 | 1.246597 | 0.783112 | -20.854273 | 0.068716 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8728668149890537, -0.0228977328846208, 0.9056670608857982], [-0.0747194201961067, 6.159771648548348, 0.480307132528981], [0.0415817958072552, -0.0024341883377877, 8.609136904859966]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8799862536789416, -0.022754158086606916, 0.9041721865346459], [-0.08042429581724116, 6.572488639265873, 0.5139602794083543], [-0.14514895082457985, -0.017247713558392365, 9.397925869122668]], "pbc": [true, true, true]... | 1.211234 | 1.603993 | [
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0.063827... | 6 | 6 | 0.148018 | 0.060029 | 0.12954 | 0.125335 | mattergen | mattergen_base |
mtgn_2850306_Sc2As1I2 | Sc2 As1 I2 | Sc6 As3 I6 | R-3m | 166 | 0.000013 | 2025-12-14 05:27:23 | 1,064 | 3.139908 | 3.127908 | 3.556613 | 0.012 | 0.428705 | 0.416706 | 0.428705 | -26.714568 | 0.097567 | 0.09647 | 0.133779 | -26.988455 | 0.038006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8854298079447602, -0.0038723718217125, 0.719237667078022], [1.881752046410863, 3.4012732937300205, 0.713754729664324], [0.100151261336083, 0.0559901423644482, 10.425714296136903]], "pbc": [true, true, true], "a": 3.95... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9530701453032813, -0.004263816783451667, 0.7282865902088241], [1.9137432298658423, 3.4596019668004945, 0.7253416937018651], [0.03793015707356571, 0.02777356333795835, 10.902272743998713]], "pbc": [true, true, true], "... | 0.109272 | 0.133779 | [
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0.0325700876123... | 6 | 6 | 0.102379 | 0.304375 | 0.098815 | 0.37156 | mattergen | mattergen_base |
mtgn_3645646_Ce4Sb2P1N2 | Ce4 Sb2 P1 N2 | Ce8 Sb4 P2 N4 | Cm | 8 | 0.002244 | 2025-12-14 03:51:24 | 1,064 | 3.847691 | 4.170125 | 4.171746 | 0.322434 | 0.001621 | 0.324055 | 0.324055 | -65.567684 | 2.055414 | 2.000312 | 2.523859 | -65.724144 | 0.01144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.875087947487683, -0.0001614585430806, 1.0700416513094104], [1.3603030656046766, 7.363315821953863, 2.6286061517439574], [0.0516912284480957, -0.0368701140738588, 7.3648194121047545]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8922136197423822, -0.00030879355994202495, 1.0747404613948723], [1.3682234466226302, 7.371827611396849, 2.632213678206506], [0.020725630716562728, -0.07914001359183603, 7.510143745430778]], "pbc": [true, true, true], ... | 2.193195 | 2.523859 | [
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0.0705834493... | 6 | 6 | 0.265576 | 0.666841 | 0.24773 | 0.672831 | mattergen | mattergen_base |
mtgn_3374282_Li2B1Pd6 | Li2 B1 Pd6 | Li8 B4 Pd24 | Fm-3m | 225 | 0.000001 | 2025-12-14 04:06:17 | 1,064 | 4.616567 | 4.614426 | 4.616325 | 0.002141 | 0.001899 | 0.000242 | 0.002141 | -45.297404 | 4.047455 | 4.045693 | 4.046747 | -44.99789 | 0.0017 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.83962271660271, -0.0074577234682029, 2.8051248747945747], [1.6137002090860884, 4.562043966462781, 2.8054744304719854], [-0.0099461263642704, -0.0070114302092934, 5.5939043058996365]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.933158005650559, -0.0072227468189344215, 2.859801919922365], [1.645156721920357, 4.651051775395064, 2.8603138763212876], [-0.009863111934075432, -0.006763488754831608, 5.702465012234321]], "pbc": [true, true, true], "... | 4.046632 | 4.047455 | [
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0.007102... | 6 | 6 | 0.228118 | 1.452221 | 0.24395 | 1.395787 | mattergen | mattergen_base |
mtgn_1286038_Rb1In2S2 | Rb1 In2 S2 | Rb2 In4 S4 | C2/m | 12 | 0.014795 | 2025-12-14 04:43:02 | 1,064 | 2.645054 | 2.563645 | 2.494577 | 0.081409 | 0.069068 | 0.150477 | 0.150477 | -17.405457 | 0.134572 | 1.387146 | 0.144614 | -18.109348 | 0.044219 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.798819440840231, -0.0104682116303996, 0.0037804243653585], [-2.4043957690125684, 4.950699418188474, -1.4048330985844224], [-0.008955066549429, -0.0513616242020043, 6.726048705048222]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098999952889004, 0.000745388927786835, 0.006131206396741913], [-2.0508294727212744, 5.427093676337818, -1.4014688584307495], [-0.007518931398796574, 0.05740771721068883, 7.039587319548895]], "pbc": [true, true, true],... | 0.555444 | 1.387146 | [
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mtgn_755171_Ti2N2 | Ti2 N2 | Ti2 N2 | P6_3/mmc | 194 | null | 2025-12-14 02:41:14 | 1,064 | 3.817372 | 3.809274 | 0.898793 | 0.008098 | 2.910481 | 2.918579 | 2.918579 | -38.442448 | 1.926378 | 1.915063 | 8.775826 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9189375816508987, -0.0006801525092522, 0.0007049592467636], [-1.4588125351564218, 2.528339066459766, -0.0008589238552507], [-0.0012374476607303, 0.0008745898476225, 5.102018467843407]], "pbc": [true, true, true], "a":... | null | 4.205756 | 8.775826 | null | [
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0.025659618... | null | 6 | null | null | 0.695962 | 1.137962 | mattergen | mattergen_base |
mtgn_3431219_Ce3Ga2Au4 | Ce3 Ga2 Au4 | Ce6 Ga4 Au8 | Cm | 8 | 0.000018 | 2025-12-14 06:25:41 | 1,064 | 4.898081 | 4.769408 | 4.71705 | 0.128672 | 0.052359 | 0.181031 | 0.181031 | -42.923712 | 4.312597 | 4.470387 | 4.241846 | -43.316597 | 0.020759 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.647724188687382, 0.0082058181310158, -0.0012254556797161], [-2.332459646110203, 4.679455675718597, -2.380360082193931], [0.00718472518333, -0.0289300280408566, 8.751259475922934]], "pbc": [true, true, true], "a": 4.64... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.665337374473147, 0.007511439874677363, -0.0024697416870821088], [-2.3416864511528552, 4.837943152711786, -2.3532650771370895], [0.004647491578567071, 0.08555257377928398, 8.880333005468765]], "pbc": [true, true, true]... | 4.34161 | 4.470387 | [
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0.0420648627... | 6 | 6 | 0.299537 | 1.95932 | 0.296651 | 2.027713 | mattergen | mattergen_base |
mtgn_629250_Li2Pb1F6 | Li2 Pb1 F6 | Li2 Pb1 F6 | P-31m | 162 | -0.004435 | 2025-12-14 11:07:30 | 1,064 | 1.704762 | 1.7057 | 1.705612 | 0.000938 | 0.000088 | 0.00085 | 0.000938 | -40.146049 | 0.003578 | 0.003576 | 0.003576 | -40.735413 | 0.006415 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.705630513654048, -0.0009299914220555, -0.00096581884473], [0.0034039145296571, 4.388761136121608, -2.5307807152312582], [-0.0003279545068772, -0.0030129627373631, 5.0648440677179]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.720823988940194, -0.0022058636993589117, -0.0005597070070081289], [0.0020128064948409185, 4.4441508546713955, -2.56286681510811], [0.00012086663039635444, -0.002323477712032298, 5.130320037154577]], "pbc": [true, true... | 0.003577 | 0.003578 | [
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mtgn_1317859_Rb2Ce1F6 | Rb2 Ce1 F6 | Rb4 Ce2 F12 | Immm | 71 | -0.000003 | 2025-12-14 10:52:41 | 1,064 | 1.675239 | 1.695146 | 1.709538 | 0.019907 | 0.014392 | 0.034299 | 0.034299 | -49.074022 | 0.005134 | 0.004483 | 0.00465 | -49.648239 | 0.00331 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9697546405286896, 0.0016239970386652, -1.1328329065900455], [-0.803706072330648, 5.83468179156883, -2.813292597035922], [0.0074124415317532, -0.0323689200527478, 7.505598206099503]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.022718111852008, 6.270126485241323e-05, -1.1500716443768106], [-0.799988502513663, 5.8010776619246665, -2.7974675113181204], [-0.016861170998692276, -0.001245297827771535, 7.534470906179111]], "pbc": [true, true, true... | 0.004756 | 0.005134 | [
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mtgn_3400063_Na3As1S3 | Na3 As1 S3 | Na9 As3 S9 | R3m | 160 | 0.006519 | 2025-12-14 08:58:27 | 1,064 | 2.297997 | 2.159737 | 2.321313 | 0.138259 | 0.161576 | 0.023316 | 0.161576 | -26.794375 | 0.009487 | 0.008126 | 0.009714 | -26.669521 | 0.021417 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.172191683708758, 0.389322685008491, -2.6891373192066053], [-1.9444498132581505, 3.900891741029737, -1.305049055458234], [-0.2163665876332911, 0.3828320622675633, 6.709779287382578]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.412075301207202, 0.4929082251121714, -2.8428936728081995], [-1.9037096281763333, 3.8161918540070814, -1.2754954494275486], [-0.26854846605136873, 0.49239755957536335, 6.9942321102072835]], "pbc": [true, true, true], "... | 0.009109 | 0.009714 | [
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mtgn_608532_Cu1Ag2I4 | Cu1 Ag2 I4 | Cu1 Ag2 I4 | P-42m | 111 | 0.002022 | 2025-12-14 09:32:04 | 1,064 | 1.791265 | 1.809703 | 1.779759 | 0.018438 | 0.029945 | 0.011507 | 0.029945 | -16.593785 | 0.354163 | 0.269492 | 0.357548 | -17.300234 | 0.038613 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.196550767033059, 0.0020919134068554, -0.0005730820596202], [0.0003769829048726, 6.045296534562832, 0.0023742998479355], [-0.0037758943427831, -0.003999429627994, 6.185591081900647]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.496849658496084, 0.0023542522978941775, 0.0011358471901244626], [0.0005870080824211234, 6.165197702795354, 0.0032056750323328576], [-0.002225689409190537, -0.0033830810991278236, 6.49829617728852]], "pbc": [true, true... | 0.327068 | 0.357548 | [
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0.0695... | 1 | 1 | 0.037389 | 0.065115 | 0.024097 | 0.072536 | mattergen | mattergen_base |
mtgn_2950111_Li1Ca1In1P2 | Li1 Ca1 In1 P2 | Li1 Ca1 In1 P2 | P3m1 | 156 | -0.005844 | 2025-12-14 04:05:03 | 1,064 | 3.46546 | 3.465673 | 3.322576 | 0.000213 | 0.143097 | 0.142884 | 0.143097 | -20.860943 | 0.449017 | 0.449321 | 0.134579 | -21.190096 | 0.00688 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1939808600299315, 0.0006322226037904, -0.0002548635402211], [-2.097075151506672, 3.6317733690659533, 6.21460910426e-05], [0.0016171382352225, 0.0007258266624773, 6.9799490061967715]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.214941923402409, 0.0008628489429443777, -7.747041220725789e-05], [-2.1073591869587815, 3.65011694301704, -0.00035677333318706584], [0.001924337497337027, 9.846199890679824e-05, 7.051338703379743]], "pbc": [true, true,... | 0.344306 | 0.449321 | [
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0.05425372... | 6 | 6 | 0.226643 | 0.161584 | 0.226798 | 0.16062 | mattergen | mattergen_base |
mtgn_632283_Ga2H2 | Ga2 H2 | Ga4 H4 | C2/m | 12 | 0.021764 | 2025-12-14 03:19:37 | 1,064 | 2.377308 | 1.926402 | 3.428412 | 0.450906 | 1.50201 | 1.051104 | 1.50201 | -12.257445 | 1.449791 | 0.767415 | 0.048069 | -12.458044 | 0.015835 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.794836885032254, -0.1725308859735121, -0.1821148756310594], [-1.2865550889209802, 2.492737049604178, -0.2632611085861796], [-0.217829301945262, 0.1449379355971749, 9.097334393061779]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8670371083334643, -0.09412833351167388, -0.19321001701783017], [-1.2428283201048298, 2.5322626404321675, -0.2083429635734339], [-0.23058619754743406, 0.35211081830232865, 9.18189321856656]], "pbc": [true, true, true],... | 0.755092 | 1.449791 | [
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mtgn_3384838_Cs3Ga2As2 | Cs3 Ga2 As2 | Cs6 Ga4 As4 | Immm | 71 | 0.001801 | 2025-12-14 08:31:29 | 1,064 | 3.671932 | 2.647683 | 3.795948 | 1.024248 | 1.148265 | 0.124016 | 1.148265 | -20.464241 | 0.151596 | 0.128169 | 0.645307 | -20.658064 | 0.006762 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.046032954939028, 0.0055617870740007, -0.7866534019131415], [-0.3275117673896082, 5.734617209732156, -1.647421277748852], [0.0146134189160716, 0.0080013909494254, 10.850650167043744]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0882653471510055, 0.0054645133532300995, -0.7954497316860509], [-0.3267159356388887, 5.725110271408879, -1.643510282943128], [-0.010638415285055578, 0.011273474922226254, 10.841347693381795]], "pbc": [true, true, true... | 0.308357 | 0.645307 | [
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mtgn_3606305_V1Cu4S4 | V1 Cu4 S4 | V2 Cu8 S8 | I-42m | 121 | 0.009323 | 2025-12-14 10:17:59 | 1,064 | 3.431126 | 3.447028 | 3.546254 | 0.015902 | 0.099225 | 0.115127 | 0.115127 | -44.044768 | 0.321134 | 0.323424 | 0.342657 | -46.130169 | 0.007819 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.838298446822469, -0.0026236507897986, -2.197682968332186], [-0.9952325897865733, 4.73567311827895, -2.1962439707957473], [0.0221166516250025, 0.0265367789218942, 6.472993189789854]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.870864593123533, -0.0023826063866043187, -2.2133384411527253], [-1.0019706203834142, 4.767149765299953, -2.212532680541884], [0.03612858621941567, 0.042889023386180336, 6.549608525199555]], "pbc": [true, true, true], ... | 0.329072 | 0.342657 | [
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0.0138890... | 6 | 6 | 0.141357 | 0.101779 | 0.145128 | 0.108103 | mattergen | mattergen_base |
mtgn_788984_Ba1Al1In1S4 | Ba1 Al1 In1 S4 | Ba2 Al2 In2 S8 | I-4 | 82 | 0.010119 | 2025-12-14 11:14:48 | 1,064 | 2.471173 | 2.425034 | 2.424601 | 0.046139 | 0.000433 | 0.046572 | 0.046572 | -33.309999 | 0.009833 | 0.009484 | 0.009486 | -33.348709 | 0.015599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.727777278406635, -0.009171669698328, -2.6145450199813935], [-2.363516933985412, 5.220968084053923, -2.613493296662509], [0.0048824382141515, 0.002820608747134, 6.2944313239613745]], "pbc": [true, true, true], "a": 6.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.802132931683457, 0.0291628654778708, -2.6738951208636235], [-2.359948446645307, 5.306480764925776, -2.674700777716993], [-0.015847440685703647, -0.03151268704567339, 6.391847059070427]], "pbc": [true, true, true], "a"... | 0.009601 | 0.009833 | [
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0.017801... | 6 | 6 | 0.058013 | 0.043355 | 0.058292 | 0.045466 | mattergen | mattergen_base |
mtgn_1377561_Tl1Zn1Rh1F6 | Tl1 Zn1 Rh1 F6 | Tl1 Zn1 Rh1 F6 | P312 | 149 | -0.001072 | 2025-12-14 10:24:36 | 1,064 | 1.772547 | 1.772293 | 1.765655 | 0.000254 | 0.006638 | 0.006892 | 0.006892 | -38.550244 | 0.004683 | 0.004655 | 0.006088 | -39.240356 | 0.003087 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.433695428842162, -2.57902187809e-05, -0.000801387885347], [2.71616567989832, 4.705956675095112, 0.0034888221130018], [0.0028072549807324, -0.0018784169841905, 6.069096910325696]], "pbc": [true, true, true], "a": 5.433... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.439356216396341, 0.00031142670464261163, -8.709662821191365e-05], [2.7192879616098904, 4.709857757514526, 0.003321368138709241], [0.003606654823829967, -0.002647887885757204, 6.175699856286715]], "pbc": [true, true, t... | 0.005142 | 0.006088 | [
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mtgn_598930_Hg2Br1Cl1 | Hg2 Br1 Cl1 | Hg4 Br2 Cl2 | I4mm | 107 | -0.000049 | 2025-12-14 02:56:50 | 1,064 | 2.343076 | 2.395335 | 2.90979 | 0.052259 | 0.514455 | 0.566714 | 0.566714 | -5.716375 | 0.010264 | 0.011376 | 0.021892 | -5.940064 | 0.007525 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.292628778531673, 0.0070038448202802, -1.7310972322113558], [-0.7098537171161812, 4.248952892618675, -1.7472508961535087], [0.1073494109550223, 0.1287773322745653, 6.465683186047644]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.517567122186252, 0.004611351219964899, -1.8234691641810827], [-0.7502512918151908, 4.470127172900454, -1.8416546747429117], [0.026763630503170356, 0.031087972489550586, 6.596518905580789]], "pbc": [true, true, true], ... | 0.014511 | 0.021892 | [
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0.0196944... | 6 | 6 | 0.151708 | -0.169517 | 0.125446 | -0.1407 | mattergen | mattergen_base |
mtgn_751210_K1Tl1Cu1F4 | K1 Tl1 Cu1 F4 | K2 Tl2 Cu2 F8 | I4mm | 107 | 0.002257 | 2025-12-14 08:43:59 | 1,064 | 1.678996 | 1.687493 | 2.098402 | 0.008497 | 0.410909 | 0.419406 | 0.419406 | -28.260027 | 0.078916 | 0.080208 | 0.138534 | -29.005955 | 0.010297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.972183278766913, -0.0074194373535604, -1.1786468581238938], [-0.3428376689522146, 3.957576195398309, -1.177451501199597], [0.000102321587387, -0.0008246938642604, 7.2808571185810145]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0129934808674115, -0.007462035379515761, -1.1916109505310917], [-0.3464075694599038, 3.9983208351075175, -1.1906764524378948], [-0.016125466771248608, -0.018988942652474604, 7.306377041188458]], "pbc": [true, true, tr... | 0.099219 | 0.138534 | [
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mtgn_774551_Nb1Bi1S2 | Nb1 Bi1 S2 | Nb1 Bi1 S2 | P-6m2 | 187 | 0.00716 | 2025-12-14 03:25:12 | 1,064 | 5.133934 | 5.134158 | 6.56517 | 0.000223 | 1.431013 | 1.431236 | 1.431236 | -25.67129 | 1.326643 | 1.326527 | 3.079539 | -25.40979 | 0.000496 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.368641923616288, 0.0036671558962169, -0.0023094646487925], [-1.6875375604458642, 2.9154486973493166, -0.0019742796104845], [0.0019517252384774, 0.0092900994056884, 8.72012309165634]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.405666416571431, 0.003752248824187762, -0.0020100317935091185], [-1.706046685472039, 2.947412405072739, -0.0022650843320263726], [0.002813730503008299, 0.009076735409144629, 8.818134695957104]], "pbc": [true, true, tr... | 1.910903 | 3.079539 | [
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0.07882806... | 6 | 6 | 0.902783 | 0.559643 | 0.856718 | 0.638252 | mattergen | mattergen_base |
mtgn_3685783_Ga2Ag1Te4 | Ga2 Ag1 Te4 | Ga4 Ag2 Te8 | I-4 | 82 | 0.002895 | 2025-12-14 09:19:18 | 1,064 | 2.649777 | 2.908643 | 3.007131 | 0.258866 | 0.098488 | 0.357354 | 0.357354 | -22.648203 | 0.976535 | 0.811667 | 0.556361 | -23.195053 | 0.016667 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.406331992735674, -0.0087240566413033, -2.4873418835423], [-1.1693105848077734, 5.312200584621006, -2.5169886167139226], [0.0959533793045848, 0.089215355122473, 7.285046540882338]], "pbc": [true, true, true], "a": 5.95... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.583255383876567, -0.0028849401128107277, -2.5816872101196413], [-1.1872110475031672, 5.4498478580609, -2.5810769494243155], [0.008636723697811056, 0.021664739772325425, 7.364385272789522]], "pbc": [true, true, true], ... | 0.781521 | 0.976535 | [
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0.0522304... | 1 | 1 | 0.194526 | 0.375944 | 0.212071 | 0.487701 | mattergen | mattergen_base |
mtgn_2889595_Sr1Zn1P1H1 | Sr1 Zn1 P1 H1 | Sr1 Zn1 P1 H1 | P3m1 | 156 | -0.000015 | 2025-12-14 02:01:58 | 1,064 | 3.572126 | 3.572141 | 3.145629 | 0.000014 | 0.426512 | 0.426498 | 0.426512 | -14.29931 | 0.044581 | 0.044595 | 0.02966 | -14.495516 | 0.008874 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.090631056734725, -0.0027102378853135, 0.0021877289448861], [-2.043288476192067, 3.5440702013896686, 5.78988689202e-05], [-0.0022481970570674, -0.0015014702276003, 4.7227269045200915]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.151553192473538, -0.0027122043950359243, 0.0020213349236127462], [-2.073686108349829, 3.5968039448605262, 2.0144227416394322e-05], [-0.002462656150066182, -0.0016778474200294712, 4.699365109978457]], "pbc": [true, tru... | 0.039612 | 0.044595 | [
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0.028... | 6 | 6 | 0.183948 | 0.319988 | 0.182342 | 0.349282 | mattergen | mattergen_base |
mtgn_1311352_Cs3Pt2O4 | Cs3 Pt2 O4 | Cs6 Pt4 O8 | Immm | 71 | 0.011033 | 2025-12-14 02:10:18 | 1,064 | 2.081061 | 2.190329 | 2.192024 | 0.109268 | 0.001695 | 0.110963 | 0.110963 | -42.938613 | 0.01468 | 0.018445 | 0.023859 | -43.076706 | 0.017393 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.600889665730492, -0.01645010188905, -2.3925566499905093], [-1.127233593190383, 5.615281301767124, -2.589876990432018], [-0.1899222677408089, -0.1486527193358963, 7.348842263814203]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.709109371995843, -0.015009318420003283, -2.448462062214129], [-1.117368170459086, 5.591926404483688, -2.579977852369133], [-0.18024414624655932, -0.03991659844968592, 7.551508063713503]], "pbc": [true, true, true], "a... | 0.018995 | 0.023859 | [
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-0.0101... | 6 | 6 | 0.939384 | 0.045904 | 0.85924 | 0.051876 | mattergen | mattergen_base |
mtgn_3178466_Cu2Pd3Pt2 | Cu2 Pd3 Pt2 | Cu4 Pd6 Pt4 | C2/m | 12 | -0.000152 | 2025-12-14 12:02:06 | 1,064 | 3.62738 | 4.280632 | 4.172763 | 0.653252 | 0.107869 | 0.545383 | 0.653252 | -35.880939 | 5.233019 | 5.121837 | 5.471458 | -36.474289 | 0.006538 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7059776217004305, 0.0019472383627021, 0.0029869458658432], [-1.3442134613365524, 5.432149136148202, -2.0537392689652605], [0.0066744200717247, -0.0489679759319522, 6.61711746757548]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7660403244346137, -0.002058350982187891, -0.00012407865501747758], [-1.3797788432085138, 5.4914479206638855, -2.058606774231652], [-0.0008930968956263345, -0.01923194772800467, 6.717970626085127]], "pbc": [true, true,... | 5.275438 | 5.471458 | [
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0.07429... | 6 | 6 | 1.555307 | 6.617357 | 1.547398 | 6.558799 | mattergen | mattergen_base |
mtgn_3379494_Cs1H1Br2 | Cs1 H1 Br2 | Cs2 H2 Br4 | Immm | 71 | 0.000129 | 2025-12-14 02:11:44 | 1,064 | 1.650062 | 1.717121 | 1.710908 | 0.06706 | 0.006214 | 0.060846 | 0.06706 | -11.794093 | 0.001909 | 0.002417 | 0.002367 | -11.765638 | 0.025078 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.634759644191079, 0.0687984675391667, -1.998486395349446], [-3.304858117178363, 4.809534310572505, -1.3304736056343163], [0.041400376587557, -0.0592309034051521, 5.976057199152943]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.699107418991826, -0.20882548426028405, -2.070523322913804], [-3.4860010293498562, 4.866209780036313, -1.112946869901307], [1.0043823071075678e-05, 0.2076188005512178, 6.074746720422769]], "pbc": [true, true, true], "a... | 0.002231 | 0.002417 | [
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mtgn_637170_Te2Pd1I1 | null | null | null | null | 0.003944 | 2025-12-14 02:53:16 | null | null | null | null | null | null | null | null | null | null | null | null | -14.03434 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.971421834947891, -0.011987574498367569, 1.2862998017632807], [1.7048645009251486, 3.600837527504603, 1.2625433225862883], [-0.05247810418457609, -0.034194475672964235, 8.990602672967915]], "pbc": [true, true, true], "... | null | null | [
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0.1149347063... | null | 6 | null | 0.886955 | 0.515286 | null | null | mattergen | mattergen_base |
mtgn_1281083_Ce1Mn1H1N2 | Ce1 Mn1 H1 N2 | Ce1 Mn1 H1 N2 | P4/mmm | 123 | 0.013741 | 2025-12-14 05:25:58 | 1,064 | 3.646156 | 4.307186 | 4.309191 | 0.66103 | 0.002006 | 0.663035 | 0.663035 | -38.961163 | 2.128228 | 2.961342 | 2.958281 | -39.084976 | 0.000333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.381713562753112, -8.17339306755e-05, 0.0015647856017771], [-0.0002265160345183, 3.8310711736273118, 7.26400879332e-05], [-0.0013355660947277, -0.0001390123759163, 3.830615052877882]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3865902733397344, 5.38790125656369e-05, 0.0014059787704849634], [-6.126074108366006e-05, 3.8333619922433964, 0.00010993566351609292], [-0.0015358219071369495, -0.00010188559854094458, 3.833850963698126]], "pbc": [true... | 2.682617 | 2.961342 | [
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0.0892493... | 6 | 6 | 0.72869 | 0.834522 | 0.728452 | 0.838499 | mattergen | mattergen_base |
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