material_id stringlengths 6 42 | formula stringlengths 2 23 ⌀ | formula_refined stringlengths 2 23 ⌀ | spacegroup stringclasses 137
values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_727633_Rb3C1N4 | Rb3 C1 N4 | Rb6 C2 N8 | Imm2 | 44 | 0.005472 | 2025-11-09 21:27:05 | 1,064 | 1.467712 | 1.724049 | 1.81397 | 0.256338 | 0.089921 | 0.346258 | 0.346258 | -47.444114 | 0.045581 | 0.044111 | 0.059896 | -47.666344 | 0.006771 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.215124508037878, 0.0021432226253874, 1.3497388972590534], [1.3889761520535373, 6.350833066563155, 2.8938498721124364], [0.0346194891412862, -0.0638330830041529, 7.124994339571636]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.215124508037878, 0.002143222625387424, 1.3497388972590534], [1.3889761520535373, 6.350833066563155, 2.8938498721124364], [0.03461948914128624, -0.06383308300415286, 7.124994339571636]], "pbc": [true, true, true], "a":... | 0.049863 | 0.059896 | [
0.008017568076565125,
0.03099601249912573,
-0.03287807365748843,
-0.03509051382814362,
0.11645771115926352,
-0.05510217749529048,
0.0972879823542873,
-0.07103909295838944,
-0.05104529042115277,
-0.003261673877533941,
0.05783317326423611,
-0.017250479054745714,
-0.015941470681708224,
0.0449... | [
0.007845469268062394,
0.031176449046795993,
-0.03278511086041463,
-0.03524494937752221,
0.1165154445766105,
-0.054958648204025226,
0.09739622394951752,
-0.07109866664224573,
-0.05107621842940213,
-0.0035320116337554386,
0.057639115178410597,
-0.017632895542761103,
-0.015739456951926092,
0.... | 6 | 6 | 0.554915 | 0.158927 | 0.554966 | 0.159625 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_769280_Sc4H7 | Sc4 H7 | Sc4 H7 | P3m1 | 156 | 0.005523 | 2025-11-09 21:05:48 | 1,064 | 3.512298 | 3.514253 | 3.406321 | 0.001954 | 0.107932 | 0.105978 | 0.107932 | -54.895241 | 2.167427 | 2.168726 | 2.704223 | -55.335831 | 0.014745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.364825757586989, 0.0012519721136781, 0.0011585331471145], [-1.6832447867406615, 2.913908884776482, -0.0018372657765662], [0.0003926110440206, 0.0010545616699605, 11.128186600907753]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.364825757586989, 0.0012519721136781134, 0.0011585331471144532], [-1.6832447867406615, 2.913908884776482, -0.0018372657765662413], [0.0003926110440206467, 0.0010545616699604748, 11.128186600907753]], "pbc": [true, true... | 2.346792 | 2.704223 | [
-0.13455433682390044,
-0.10567417100696998,
0.18907566032223977,
0.0789540041546614,
0.21809969518165137,
-0.05762648977426428,
0.04144847768012525,
-0.1930238577637412,
-0.10669622761429394,
0.012540645161858882,
-0.03434739425646645,
-0.05307898122094052,
0.19522056392770776,
0.003642901... | [
-0.1342573356150296,
-0.10566840644413372,
0.18811140707587598,
0.07843323993843125,
0.2166005482190389,
-0.057767565324438636,
0.041343266500860815,
-0.1928127327047359,
-0.10600476697187827,
0.012998442646440593,
-0.03391275138603646,
-0.05256325794459435,
0.19381559828350448,
0.00372272... | 6 | 6 | 0.170448 | 1.299983 | 0.168022 | 1.294011 | mattergen | mattergen_base |
mtgn_3353297_Cs4Zn2S4 | Cs4 Zn2 S4 | Cs4 Zn2 S4 | C2/m | 12 | 0.00564 | 2025-11-09 21:46:31 | 1,064 | 1.857423 | 1.800782 | 2.056855 | 0.056642 | 0.256074 | 0.199432 | 0.256074 | -32.10754 | 0.004576 | 0.003776 | 0.007341 | -32.461994 | 0.028563 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5896283591424565, 0.0018457197763744, -1.9008353031030505], [-0.0056053959931108, 5.170083355738351, -0.0086091255226191], [-7.215215722648566, 0.0257100181835375, 20.83532174666015]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5896283591424565, 0.0018457197763744491, -1.9008353031030505], [-0.005605395993110798, 5.170083355738351, -0.008609125522619051], [-7.215215722648566, 0.025710018183537454, 20.83532174666015]], "pbc": [true, true, tru... | 0.005231 | 0.007341 | [
0.03519782146058126,
0.004866532589181705,
-0.0016520895319683925,
-0.05036474694789154,
-0.020123164894862648,
-0.10514656671708425,
-0.16259331518644649,
-0.0268599963305592,
-0.06777930044513182,
-0.03905425467213842,
-0.016368389514989028,
-0.07243631557135918,
-0.04049851377576334,
-0... | [
0.034479714995159595,
0.004479690748721618,
-0.0017351092822177512,
-0.051404675854213266,
-0.01998168927504299,
-0.1050890173193828,
-0.16229273616957557,
-0.026580844122097082,
-0.0680532721542638,
-0.03904355589137158,
-0.015556115009084043,
-0.07257523340650567,
-0.040916584114582946,
... | 6 | 6 | 0.081115 | 0.035758 | 0.082882 | 0.034079 | mattergen | mattergen_base |
mtgn_3681043_Sn3Hg2Te3 | Sn3 Hg2 Te3 | Sn6 Hg4 Te6 | Amm2 | 38 | 0.003669 | 2025-11-09 18:09:37 | 1,064 | 7.421756 | 7.82056 | 6.820544 | 0.398804 | 1.000016 | 0.601212 | 1.000016 | -22.731553 | 3.36291 | 3.229468 | 2.592088 | -23.471226 | 0.012536 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.515918735510768, 0.0056742106749401, -0.009742774791705], [-0.0076349094986097, 4.448830823745927, -0.7870495495648164], [0.0251188542548283, 0.0659201353254879, 13.190940906788315]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.515918735510768, 0.00567421067494012, -0.009742774791705032], [-0.007634909498609713, 4.448830823745927, -0.7870495495648164], [0.025118854254828262, 0.06592013532548792, 13.190940906788315]], "pbc": [true, true, true... | 3.061489 | 3.36291 | [
0.0660804335974744,
0.09567093952622263,
0.001761652349804823,
-0.0903347849309055,
0.10472896790307491,
-0.011359186092693433,
0.0660801681448791,
-0.11521217519437518,
0.10295731117407966,
-0.07017998751562898,
0.011023416265399738,
-0.14941767817394858,
0.024861034995958126,
0.081296655... | [
0.06471886542968608,
0.09542126501381748,
0.001344453898703496,
-0.08877115622979403,
0.10440280966952654,
-0.011542345455422875,
0.06678984171285325,
-0.11449502538958103,
0.10368914424076575,
-0.0696348930561453,
0.01107842039149513,
-0.1475810836731636,
0.023426554843329554,
0.080283802... | 1 | 1 | 0.621586 | 3.49536 | 0.611155 | 3.450057 | mattergen | mattergen_base |
mtgn_1325657_Rb3Sn2I7 | Rb3 Sn2 I7 | Rb6 Sn4 I14 | Amm2 | 38 | 0.000354 | 2025-11-09 21:25:49 | 1,064 | 3.341766 | 2.403278 | 2.175083 | 0.938488 | 0.228195 | 1.166683 | 1.166683 | -32.395499 | 0.275318 | 0.053323 | 0.034412 | -33.819817 | 0.050885 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.219665107696285, 0.000626135813845, -1.1813698982765741], [-4.49418207836e-05, 6.603029870980929, 0.0033296481649872], [-0.0543140967458571, -0.0080588649363086, 16.55975209727028]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.219665107696285, 0.0006261358138449542, -1.1813698982765741], [-4.494182078359345e-05, 6.603029870980929, 0.003329648164987194], [-0.05431409674585712, -0.008058864936308583, 16.55975209727028]], "pbc": [true, true, t... | 0.121018 | 0.275318 | [
0.15214224746350583,
0.07461128700918036,
0.02085343892233671,
-0.16399308491440964,
0.045542106125373384,
-0.1079042693381715,
-0.16184323755829946,
-0.16056029622962062,
0.044544142238060726,
-0.07519911714171816,
-0.006254574121828418,
-0.20386455292121056,
0.1574731124660941,
0.0241088... | [
0.15327519714878254,
0.07831191630055036,
0.02201783940632024,
-0.16842700811349232,
0.04725677048325197,
-0.1064551874458385,
-0.1656077546004541,
-0.1629210977100441,
0.04510903857786095,
-0.07674897239096247,
-0.009701662568089036,
-0.21122926206496365,
0.16071888811260246,
0.0242575331... | 1 | 1 | 0.151225 | 0.102354 | 0.14571 | 0.109263 | mattergen | mattergen_base |
mtgn_3353595_Rb1Ce2Tl1S4 | Rb1 Ce2 Tl1 S4 | Rb1 Ce2 Tl1 S4 | P3m1 | 156 | 0.003482 | 2025-11-09 21:52:04 | 1,064 | 2.21176 | 2.211928 | 2.098902 | 0.000168 | 0.113026 | 0.112858 | 0.113026 | -43.83904 | 0.250163 | 0.250053 | 0.233217 | -44.27903 | 0.018592 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.215012787512214, 0.0042880757570877, -0.0026606159003032], [-2.1112588211006202, 3.648104131099384, -0.003960662579578], [0.0088572822588138, 0.0208105727018967, 15.354300743926496]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.215012787512214, 0.004288075757087737, -0.002660615900303182], [-2.1112588211006202, 3.648104131099384, -0.003960662579577991], [0.008857282258813768, 0.020810572701896672, 15.354300743926496]], "pbc": [true, true, tr... | 0.244478 | 0.250163 | [
-0.06887731317521958,
0.06596023003834992,
0.08676107274907331,
0.08038514772791469,
0.008579278016513151,
-0.11927880346729611,
-0.1169242379524205,
0.007729857651271786,
-0.02793003156292222,
-0.03023325700444114,
0.01963016864366374,
-0.12742708419024443,
0.1666253804594971,
0.022178153... | [
-0.06940986568626333,
0.06815232451158239,
0.08627130105764888,
0.08227220167077795,
0.010972127946953437,
-0.11705109910419798,
-0.11453264958739524,
0.008046871930707031,
-0.02950356865863919,
-0.029050840346491403,
0.01961300960601225,
-0.1284459797653714,
0.1715928115051607,
0.02000249... | 6 | 6 | 0.117311 | 0.061732 | 0.131535 | 0.058718 | mattergen | mattergen_base |
mtgn_3492761_Ca6As3O2 | Ca6 As3 O2 | Ca12 As6 O4 | I4/mmm | 139 | 0.003759 | 2025-11-10 02:03:24 | 1,064 | 1.87235 | 1.876155 | 2.106085 | 0.003805 | 0.22993 | 0.233735 | 0.233735 | -54.844149 | 0.663471 | 0.662765 | 1.481754 | -55.496281 | 0.010702 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.516132729716088, 0.0002230324809317, -0.8713776720259252], [-0.1682727164256746, 4.513489701000611, -0.8709591312400619], [0.0257550745098013, 0.0261490965515374, 12.278399946646038]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.516132729716088, 0.00022303248093166967, -0.8713776720259252], [-0.16827271642567462, 4.513489701000611, -0.8709591312400619], [0.02575507450980126, 0.02614909655153742, 12.278399946646038]], "pbc": [true, true, true]... | 0.935997 | 1.481754 | [
-0.09474383531557598,
-0.06248473324715718,
0.06038193405955974,
-0.050885844541531486,
0.04146334245410427,
0.03256318538357632,
-0.0041618683495330214,
-0.004370544829813174,
-0.06680396429768692,
-0.010164839843931454,
0.05319118154738703,
-0.12944914782694797,
0.06365080345160908,
0.08... | [
-0.09401439748340162,
-0.06282882525501506,
0.060391433973788294,
-0.05121053856657388,
0.041245834881496496,
0.03260732838061764,
-0.004331809171103439,
-0.0046876546284897735,
-0.066581280440265,
-0.010259481258409413,
0.053381126184218225,
-0.13001295398252843,
0.06408759690361993,
0.08... | 6 | 6 | 0.128183 | 0.213475 | 0.131812 | 0.217006 | mattergen | mattergen_base |
mtgn_814205_Ba3Na1F6 | Ba3 Na1 F6 | Ba3 Na1 F6 | P-3m1 | 164 | 0.008102 | 2025-11-10 03:38:56 | 1,064 | 1.404529 | 1.404315 | 1.785175 | 0.000214 | 0.38086 | 0.380646 | 0.38086 | -51.701583 | 0.000605 | 0.000605 | 0.021202 | -52.434139 | 0.006133 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.36933392919684, -0.0021919176276729, 0.0044349836448431], [-2.183132539705773, 3.784848888442236, -0.0044900300981855], [-0.0006093524310483, 0.0009562446866163, 17.130530780572343]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.36933392919684, -0.002191917627672904, 0.004434983644843064], [-2.183132539705773, 3.784848888442236, -0.004490030098185519], [-0.0006093524310483309, 0.0009562446866162653, 17.130530780572343]], "pbc": [true, true, t... | 0.007471 | 0.021202 | [
-0.080979281831805,
-0.06859442825450573,
0.12554580797328987,
-0.06709104232511794,
0.08409364201643792,
-0.034131351235678696,
0.026028595483940164,
-0.00009300322506801822,
-0.05342496995079558,
-0.04187203790342166,
-0.040822703590509886,
-0.013714244699297346,
0.08886540303842952,
-0.... | [
-0.08153021383469204,
-0.06829521748847993,
0.1252618884912718,
-0.06621057958518403,
0.08357031374431009,
-0.03387206132664585,
0.025950489272158532,
-0.0004226904747130861,
-0.05283761827075163,
-0.04140834335187828,
-0.04061732669228781,
-0.013183383176351982,
0.08836358520360567,
-0.14... | 0 | 0 | 0.179687 | -0.064252 | 0.17966 | -0.063775 | mattergen | dft_band_gap |
mtgn_720409_Cs2Rb1N2 | Cs2 Rb1 N2 | Cs4 Rb2 N4 | C2/m | 12 | 0.002949 | 2025-11-10 00:30:31 | 1,064 | 0.684537 | 0.901774 | 2.015339 | 0.217237 | 1.113565 | 1.330802 | 1.330802 | -19.623475 | 1.104396 | 0.664302 | 2.944095 | -19.64452 | 0.020479 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.588375777036756, -0.0021340479674656, 0.8563497987232277], [2.2192343994302908, 4.275458369987789, 0.8500205807460889], [0.0197875493709077, -0.1313230128264018, 12.750785981522439]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.588375777036756, -0.002134047967465588, 0.8563497987232277], [2.2192343994302908, 4.275458369987789, 0.8500205807460889], [0.019787549370907716, -0.1313230128264018, 12.750785981522439]], "pbc": [true, true, true], "a... | 1.570931 | 2.944095 | [
0.048140738252634915,
-0.07857483256798789,
-0.03658255019374611,
-0.11059721903610506,
0.09312456963765085,
-0.07888165069328898,
-0.0013210556655448124,
-0.06037933848135557,
-0.12040603447818346,
-0.02721866980110436,
0.04305203354244639,
-0.049525171638403885,
-0.07909069227696293,
-0.... | [
0.04856530270726217,
-0.08008999719104233,
-0.04076655637883788,
-0.11050985758368266,
0.0933333513410113,
-0.07957901720128979,
0.0007487648121833779,
-0.058287707313365376,
-0.11879202062960366,
-0.02571329662749299,
0.040908090529493145,
-0.05289629109954948,
-0.07804399414948596,
-0.07... | 6 | 6 | 0.282741 | 0.455736 | 0.285068 | 0.462267 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3413687_Be2I4 | Be2 I4 | Be2 I4 | P4_2/nmc | 137 | 0.006891 | 2025-11-10 02:40:23 | 1,064 | 2.088521 | 2.087444 | 2.016411 | 0.001078 | 0.071033 | 0.07211 | 0.07211 | -16.792921 | 0.004573 | 0.004551 | 0.003695 | -16.773813 | 0.007233 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.986242808748041, 0.0093031617171277, 0.001046042527354], [-0.0109166414237496, 3.9782565222120563, -0.0038871310412639], [0.0199117498318048, 0.0221769180877977, 14.05606809498638]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.986242808748041, 0.009303161717127702, 0.0010460425273540483], [-0.010916641423749573, 3.9782565222120563, -0.0038871310412638793], [0.01991174983180482, 0.022176918087797714, 14.05606809498638]], "pbc": [true, true, ... | 0.004273 | 0.004573 | [
0.12150051649402142,
0.08693070003785826,
0.0025589585623672934,
-0.16339415723046855,
0.005071932356007336,
-0.06241469632966864,
-0.1557343762572784,
-0.17702692010594093,
0.15759647010102998,
-0.07120356612622115,
0.04762532958403123,
-0.15174540224899705,
0.2365798081700735,
0.02856171... | [
0.12138574144035692,
0.08604704989239571,
0.0044720075280694,
-0.16323937303533628,
0.002970099657547092,
-0.06504429555660919,
-0.15401410690411488,
-0.1754973652895274,
0.157853263615246,
-0.07035492497008904,
0.04857593420712566,
-0.1496333450784575,
0.2356523203451585,
0.02923882798574... | 6 | 6 | 0.098844 | -0.03136 | 0.104969 | -0.032888 | mattergen | mattergen_base |
mtgn_3150120_Ca2Bi1I1O3 | Ca2 Bi1 I1 O3 | Ca6 Bi3 I3 O9 | R3m | 160 | 0.021327 | 2025-11-10 02:31:55 | 1,064 | 2.351417 | 2.350396 | 2.388215 | 0.001021 | 0.037819 | 0.036798 | 0.037819 | -38.154954 | 0.007974 | 0.007956 | 0.008542 | -38.291439 | 0.011288 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.867222339401772, 0.0004839252585725, 0.7537594069140515], [1.8599284306203823, 3.3900906125983306, 0.7534465148744577], [-0.047247681808774, -0.0274728815246083, 10.547063990606343]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.867222339401772, 0.0004839252585724967, 0.7537594069140515], [1.8599284306203823, 3.3900906125983306, 0.7534465148744577], [-0.04724768180877399, -0.027472881524608347, 10.547063990606343]], "pbc": [true, true, true],... | 0.008157 | 0.008542 | [
0.004729287651835877,
-0.024417814975753967,
0.017664516631133415,
-0.11718637572309552,
0.07159827133740707,
-0.004022060371628848,
-0.1778120122960743,
-0.02858812246656447,
-0.03335465992690031,
-0.053761903489405585,
-0.022257687964120386,
-0.22899168577535586,
0.0953553818774061,
0.01... | [
0.0039371764944646625,
-0.02508752838295391,
0.01656076063590114,
-0.11762936841388472,
0.0710196137461621,
-0.004565146028847088,
-0.17735053293271683,
-0.02792558711665608,
-0.033046941531252524,
-0.05421878693101412,
-0.022124468968845148,
-0.22885146894734892,
0.09535369056766077,
0.01... | 0 | 0 | 0.128726 | 0.122512 | 0.130025 | 0.118087 | mattergen | mattergen_base |
mtgn_991229_Ca2S1I2 | Ca2 S1 I2 | Ca2 S1 I2 | P-3m1 | 164 | 0.007457 | 2025-11-10 02:29:10 | 1,064 | 2.080392 | 2.080464 | 2.045074 | 0.000072 | 0.035391 | 0.035319 | 0.035391 | -20.065119 | 0.005696 | 0.005696 | 0.00511 | -20.194672 | 0.000453 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.279718466334024, 0.0031475017575725, 0.0006093065623097], [-2.1429755458833717, 3.7054334083239757, -0.0030497565600326], [-0.0011762863611996, 0.0034631027316478, 11.113386028684802]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.279718466334024, 0.0031475017575725347, 0.0006093065623096668], [-2.1429755458833717, 3.7054334083239757, -0.0030497565600326464], [-0.0011762863611995801, 0.0034631027316477606, 11.113386028684802]], "pbc": [true, tr... | 0.005501 | 0.005696 | [
0.044326378174533616,
-0.0037322115036660915,
0.05342597033813733,
-0.09122579841842593,
-0.0186172586312018,
-0.05793914783644618,
-0.13672121138314008,
-0.09558049738923746,
-0.008129652929240339,
-0.0989524999820244,
-0.017969096180307752,
-0.1999457751982598,
0.19407552388056987,
0.070... | [
0.04430277064433624,
-0.0037211922142217357,
0.05335902942863126,
-0.09124056585827212,
-0.018677065454048333,
-0.05787691983809349,
-0.1367237797867654,
-0.0955321576088448,
-0.008106209551306443,
-0.09889594809552482,
-0.017971609447001397,
-0.1999780191474248,
0.19402075033363236,
0.070... | 6 | 6 | 0.091651 | -0.014986 | 0.091583 | -0.014977 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3540548_Ce2P1Cl2 | Ce2 P1 Cl2 | Ce6 P3 Cl6 | R3m | 160 | 0.007888 | 2025-11-10 01:16:21 | 1,064 | 3.021825 | 3.047735 | 2.087296 | 0.02591 | 0.960439 | 0.934529 | 0.960439 | -29.930057 | 2.958179 | 2.997931 | 0.709722 | -30.061916 | 0.011944 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9587417423529625, 0.0040899401571566, 0.7770765146919643], [1.9001203281454364, 3.4729424283476047, 0.775441244004285], [-0.0002759921133924, -0.001733725682691, 10.486850804547712]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9587417423529625, 0.0040899401571566395, 0.7770765146919643], [1.9001203281454364, 3.4729424283476047, 0.775441244004285], [-0.0002759921133924363, -0.0017337256826909786, 10.486850804547712]], "pbc": [true, true, tru... | 2.221944 | 2.997931 | [
-0.19129671093141334,
0.0695493474149876,
0.12979427885970177,
0.0784992059734818,
0.06830238395795876,
0.03131027863606277,
-0.04704568184593819,
0.027537274980508408,
0.0887226729942445,
-0.006484335063152746,
0.009727410524744247,
-0.13462312525055223,
0.2215987325140662,
0.032558879932... | [
-0.19222955653725407,
0.0713383097569963,
0.13128965639166518,
0.07892758146807291,
0.06816860490202901,
0.03109258026308954,
-0.04901932544775979,
0.02612929293643726,
0.09014806836500684,
-0.008085910632611853,
0.00762721826442875,
-0.13615674917501858,
0.2217803045827102,
0.033126239900... | 6 | 6 | 0.200398 | 0.250538 | 0.205243 | 0.263783 | mattergen | mattergen_base |
mtgn_3479221_Ba2Na3H7 | Ba2 Na3 H7 | Ba4 Na6 H14 | I4mm | 107 | 0.005127 | 2025-11-10 03:58:17 | 1,064 | 2.035498 | 2.035228 | 2.033875 | 0.00027 | 0.001352 | 0.001622 | 0.001622 | -34.881004 | 0.007173 | 0.007174 | 0.007006 | -34.804554 | 0.010323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1672323540393545, 0.0001198914539395, -0.7856814283398788], [-0.148323269409809, 4.163733580251869, -0.7860892445964353], [0.0169367387375889, 0.0204274036665305, 11.523083085620462]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1672323540393545, 0.00011989145393953969, -0.7856814283398788], [-0.148323269409809, 4.163733580251869, -0.7860892445964353], [0.016936738737588875, 0.020427403666530466, 11.523083085620462]], "pbc": [true, true, true... | 0.007118 | 0.007174 | [
-0.11054537132031957,
-0.10029451534431078,
0.12160766292800572,
-0.0009393330998179058,
0.08940815795802422,
-0.11265992486442584,
0.03960785960719081,
-0.03393027522345386,
-0.07309438335873734,
0.05048526264160794,
-0.09638346727320217,
-0.09976404537646148,
0.028020101134323516,
-0.054... | [
-0.1108581306242067,
-0.1008063750590235,
0.12167971932868223,
-0.0005937595808634915,
0.08919740516885451,
-0.1123479836456147,
0.039665033841645235,
-0.033586135779482294,
-0.07284069338416602,
0.05092293468433981,
-0.09605607882295546,
-0.0992304922765125,
0.027340606613374337,
-0.05444... | 6 | 6 | 0.3334 | 1.471687 | 0.334755 | 1.465545 | mattergen | mattergen_base |
mtgn_3477500_Be1S3 | Be1 S3 | Be1 S3 | P-6m2 | 187 | 0.071971 | 2025-11-10 02:31:21 | 1,064 | 3.369858 | 3.376711 | 2.228428 | 0.006853 | 1.148282 | 1.14143 | 1.148282 | -17.37014 | 0.562264 | 0.561404 | 0.009603 | -16.993626 | 0.0009 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.397062921007929, 0.0018590070376884, -0.0132262804091987], [-1.6987776248931408, 2.939562129782039, 0.0046105971709064], [-0.0309750978306472, -0.0068073514093727, 10.80781313315694]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.397062921007929, 0.0018590070376883698, -0.013226280409198748], [-1.6987776248931408, 2.939562129782039, 0.004610597170906423], [-0.030975097830647183, -0.006807351409372661, 10.80781313315694]], "pbc": [true, true, t... | 0.377757 | 0.562264 | [
-0.06974002418031995,
0.1733459802290822,
-0.05423708101786928,
0.10662145092337703,
-0.08054506331354294,
-0.005372146132089715,
-0.16714200523173367,
-0.028431575894339624,
0.06642756509251412,
-0.0330915788329484,
0.019658005366335843,
-0.034028686767671436,
0.009057127401809792,
-0.021... | [
-0.0699255005966015,
0.17446878582010772,
-0.05344294550418886,
0.10591528180618455,
-0.08023394733854641,
-0.004196117512683867,
-0.16692106015966163,
-0.02965367981818779,
0.06563988732691453,
-0.03422551974484027,
0.020743039420671575,
-0.033943942020926605,
0.009474801874951623,
-0.022... | 6 | 6 | 0.165975 | -0.036245 | 0.166851 | -0.038246 | mattergen | mattergen_base |
mtgn_787227_Ba1Sr1Ta2O7 | Ba1 Sr1 Ta2 O7 | Ba1 Sr1 Ta2 O7 | P4/mmm | 123 | 0.007595 | 2025-11-10 02:46:26 | 1,064 | 2.217235 | 2.216288 | 2.210594 | 0.000947 | 0.005694 | 0.006641 | 0.006641 | -94.501728 | 0.005638 | 0.00564 | 0.005089 | -94.579704 | 0.002402 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9488788551147356, -0.0004402373660976, -0.0005186653728613], [0.0004348502424165, 3.948832749782966, 0.0010927603624469], [0.0018977908532324, -0.0013846887541612, 10.73682643428893]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9488788551147356, -0.00044023736609762716, -0.0005186653728613128], [0.0004348502424164762, 3.948832749782966, 0.0010927603624468565], [0.001897790853232354, -0.0013846887541611654, 10.73682643428893]], "pbc": [true, ... | 0.005456 | 0.00564 | [
-0.08222604882615238,
0.05258923676927634,
-0.03859569889490684,
-0.11386199222809122,
0.07123871847760646,
-0.007283509368736277,
-0.04918978753422321,
0.04332644807266233,
-0.07523989713163548,
-0.005563012756047336,
0.002715685871082818,
-0.09526968562909889,
0.08981117722231509,
-0.005... | [
-0.08284306839525596,
0.0533900906936138,
-0.03832726089535563,
-0.11426468591699553,
0.07189417650210034,
-0.007264404144961906,
-0.0491741332469013,
0.042806607384124944,
-0.07559281458133492,
-0.005686619286264277,
0.0027762382891022273,
-0.09487876570611835,
0.08994027694792486,
-0.005... | 0 | 0 | 0.127757 | -0.006603 | 0.128443 | -0.006772 | mattergen | mattergen_base |
mtgn_632257_Ce2Zn2P2O2 | Ce2 Zn2 P2 O2 | Ce6 Zn6 P6 O6 | R3m | 160 | 0.008808 | 2025-11-10 00:49:26 | 1,064 | 2.897049 | 2.89242 | 2.883953 | 0.004629 | 0.008466 | 0.013095 | 0.013095 | -48.542745 | 0.691152 | 0.70078 | 0.695261 | -49.075546 | 0.01393 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.873792819349079, 0.0004249943329088, 0.7212357781170808], [1.8682708257143261, 3.392810451884905, 0.7261041966086411], [-0.0231257193327833, -0.028081148640981, 10.905748321200884]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.873792819349079, 0.0004249943329087954, 0.7212357781170808], [1.8682708257143261, 3.392810451884905, 0.7261041966086411], [-0.02312571933278327, -0.02808114864098098, 10.905748321200884]], "pbc": [true, true, true], "... | 0.695731 | 0.70078 | [
-0.10104642828237417,
0.027329987697958483,
0.05703105978416971,
-0.032502631994634046,
0.09945674809718597,
0.0519208701097813,
-0.07128354159001281,
0.012653110706417964,
0.02570515058524706,
0.05035722616400428,
0.05173777269027357,
-0.127211843625725,
0.1757528747068579,
0.061641049732... | [
-0.10282210232758898,
0.02847329265685779,
0.05754268766002052,
-0.030878062258104508,
0.10175186947606273,
0.052383888652694374,
-0.07007676327783446,
0.010374955103125635,
0.02573603218767004,
0.0517043068032024,
0.053550880920540216,
-0.12479914197539,
0.17459827398601108,
0.06182744777... | 6 | 6 | 0.255785 | 0.133092 | 0.271703 | 0.129194 | mattergen | mattergen_base |
mtgn_657811_Cs4Li2F6 | Cs4 Li2 F6 | Cs8 Li4 F12 | Cm | 8 | 0.003801 | 2025-11-10 00:30:36 | 1,064 | 1.522071 | 1.521907 | 1.522301 | 0.000164 | 0.000394 | 0.00023 | 0.000394 | -50.620091 | 0.000788 | 0.000788 | 0.000788 | -51.041466 | 0.013125 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.430344812926312, 0.0011445202836931, -0.0811530510689331], [-0.129862085134772, 4.266232385757722, -1.1946920755875348], [-0.021793655124681, -0.019822136248829, 14.953939040441142]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.430344812926312, 0.0011445202836930513, -0.08115305106893313], [-0.12986208513477204, 4.266232385757722, -1.1946920755875348], [-0.021793655124681014, -0.019822136248829048, 14.953939040441142]], "pbc": [true, true, t... | 0.000788 | 0.000788 | [
0.014057550141318141,
-0.08405282850056338,
0.01417019859306193,
-0.10407752675014409,
0.07733651200466647,
-0.05291411262878921,
-0.10305595316725961,
0.012118627618107886,
-0.09244138549996149,
-0.04612183317874996,
-0.058583532297286356,
-0.0010171511816318656,
0.00875478391078643,
-0.1... | [
0.013884151250332427,
-0.08407466165879723,
0.013809975753405495,
-0.10366576797846687,
0.07771332224150355,
-0.05283171415871505,
-0.10321625610260639,
0.012160646843975302,
-0.09229152102467054,
-0.045806241203849817,
-0.058451770474609886,
-0.0010476118402025618,
0.008757319584565534,
-... | 8 | 8 | 0.053212 | 0.014521 | 0.052962 | 0.014424 | mattergen | mattergen_base |
mtgn_3614571_Ca2Hg1O4 | Ca2 Hg1 O4 | Ca4 Hg2 O8 | C2/m | 12 | 0.00149 | 2025-11-10 02:25:50 | 1,064 | 1.965281 | 1.938566 | 2.369548 | 0.026715 | 0.430982 | 0.404267 | 0.430982 | -36.714546 | 0.005343 | 0.006139 | 0.012555 | -36.97139 | 0.00549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.655306550696249, 0.026534756837905, 0.4005907603040402], [-1.6944726127670429, 3.2395178896509944, -0.4027133226135378], [-0.0117462025146264, 0.0076200955548524, 9.500445562626371]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.655306550696249, 0.026534756837905047, 0.4005907603040402], [-1.6944726127670429, 3.2395178896509944, -0.4027133226135378], [-0.011746202514626436, 0.007620095554852439, 9.500445562626371]], "pbc": [true, true, true],... | 0.008012 | 0.012555 | [
-0.05405136440870834,
-0.09356063576408959,
-0.01083396914705097,
-0.11069700794548457,
-0.03347080236706347,
0.06652709405348882,
-0.007950483864975334,
0.04606064546266596,
-0.07764909226472673,
0.030650166734787793,
-0.06308082506983845,
-0.14699109074971925,
-0.012879705737347822,
-0.0... | [
-0.05463261657778795,
-0.09386036106618577,
-0.011095241895616698,
-0.11025137922286556,
-0.03364828235392347,
0.0676463114348032,
-0.007239810731925105,
0.0465625010451855,
-0.0781952395014761,
0.030911216388910784,
-0.06269189289704506,
-0.1458393463145698,
-0.013099426717848587,
-0.0462... | 6 | 6 | 0.168992 | 0.014564 | 0.169861 | 0.012934 | mattergen | mattergen_base |
mtgn_780121_Ba3Ti2S2O5 | Ba3 Ti2 S2 O5 | Ba12 Ti8 S8 O20 | Fmm2 | 42 | 0.005545 | 2025-11-10 03:22:59 | 1,064 | 2.376107 | 2.372611 | 2.545362 | 0.003496 | 0.172751 | 0.169255 | 0.172751 | -86.116672 | 0.009196 | 0.009125 | 0.016343 | -86.880157 | 0.006802 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.279478507214106, 0.0131216358366559, -0.7799267310267713], [-0.0968214805751265, 4.285163837895783, -0.7859203013736544], [-0.0491275900192291, -0.041413534885317, 12.073847915075746]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.279478507214106, 0.013121635836655949, -0.7799267310267713], [-0.09682148057512653, 4.285163837895783, -0.7859203013736544], [-0.0491275900192291, -0.04141353488531703, 12.073847915075746]], "pbc": [true, true, true],... | 0.011555 | 0.016343 | [
-0.06225988852675184,
-0.002298059021858092,
0.006107439231682968,
-0.07190300452553701,
0.08540012670613246,
-0.02254799188913305,
-0.06261367149568305,
0.009370616013462249,
-0.0782614894481488,
-0.009667936744762443,
-0.003036415647418158,
-0.11239788351645291,
0.10834448152867972,
-0.0... | [
-0.05956965298510048,
-0.002613151471317966,
0.005278075715968937,
-0.07049512033765526,
0.08336820920098807,
-0.024437747255995814,
-0.06326529430252925,
0.009787226318277846,
-0.07626121576034454,
-0.00856425803589142,
-0.003084989945279662,
-0.11291922784675329,
0.10824548115122147,
-0.... | 6 | 0 | -0.03242 | 0.104275 | 0.094846 | 0.037499 | mattergen | mattergen_base |
mtgn_754151_Ce2Br4 | Ce2 Br4 | Ce4 Br8 | Cmce | 64 | 0.003382 | 2025-11-10 01:48:36 | 1,064 | 1.374602 | 1.375537 | 2.025761 | 0.000935 | 0.650225 | 0.651159 | 0.651159 | -27.851727 | 3.426883 | 3.423536 | 0.033296 | -28.315872 | 0.013084 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.00432845875534, -0.0140520709454121, -0.0113044983739703], [-1.9846836944918338, 3.479355550246794, 0.0024288584109108], [0.0378684959982631, 0.0094071196547375, 15.51143053541937]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.00432845875534, -0.014052070945412066, -0.011304498373970276], [-1.9846836944918338, 3.479355550246794, 0.002428858410910821], [0.037868495998263085, 0.00940711965473746, 15.51143053541937]], "pbc": [true, true, true]... | 2.294572 | 3.426883 | [
-0.08200047782876431,
0.04574488250530386,
0.004123616941561839,
0.07361353050189785,
0.014635546502142641,
-0.03730468104881237,
-0.011034010062585088,
-0.08893908654574693,
0.13077480214992343,
-0.003853955500578795,
-0.10944580529236748,
-0.14275422136711013,
0.19415479810998662,
-0.003... | [
-0.07923990681857256,
0.04885661419747243,
0.005542394398180138,
0.07001371364102205,
0.021638234775792718,
-0.03487893487044816,
-0.013839443463133384,
-0.09150190941134682,
0.12564183175442564,
-0.007160364762141489,
-0.11212577581353707,
-0.15028733182349005,
0.20839402590165404,
-0.004... | 6 | 6 | 0.179948 | 0.206305 | 0.186017 | 0.227158 | mattergen | mattergen_base |
mtgn_1287355_Ba2Ta2O7 | Ba2 Ta2 O7 | Ba2 Ta2 O7 | P4/mmm | 123 | 0.00706 | 2025-11-10 03:45:43 | 1,064 | 2.25919 | 2.257551 | 2.242416 | 0.001638 | 0.015135 | 0.016774 | 0.016774 | -94.357233 | 0.006131 | 0.006135 | 0.005396 | -94.416908 | 0.002369 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.985894014738844, -0.0024500767915987, -0.0003458727428592], [0.0024903487209675, 3.9854189213572635, -0.0001239280189927], [-0.0015241147015734, -0.0032567259798405, 10.843161739652652]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.985894014738844, -0.002450076791598654, -0.0003458727428592495], [0.002490348720967537, 3.9854189213572635, -0.00012392801899271914], [-0.0015241147015734333, -0.003256725979840468, 10.843161739652652]], "pbc": [true,... | 0.005887 | 0.006135 | [
-0.08011590418465685,
0.03678340345661705,
-0.026177651850918558,
-0.10527727863350819,
0.07354691081136533,
-0.013103939125365272,
-0.045488516790645556,
0.03891767321508143,
-0.07755434982819429,
-0.003615441758001637,
-0.0046974399111484495,
-0.08741798607439133,
0.07792956471948646,
-0... | [
-0.08068329315132135,
0.03765084125339964,
-0.025845738730906755,
-0.10531918410484406,
0.07416688575099938,
-0.013146029633233807,
-0.04530124632531191,
0.03842304828720842,
-0.0779043668041319,
-0.0037369713964485666,
-0.004543150712313929,
-0.08707777113622289,
0.07801043228937134,
-0.0... | 0 | 0 | 0.125103 | 0.003362 | 0.12581 | 0.003288 | mattergen | mattergen_base |
mtgn_1379497_Ca6Bi3O2 | Ca6 Bi3 O2 | Ca12 Bi6 O4 | I4/mmm | 139 | 0.00359 | 2025-11-10 02:02:12 | 1,064 | 2.115174 | 2.118605 | 2.248075 | 0.003431 | 0.12947 | 0.132901 | 0.132901 | -50.367211 | 0.599218 | 0.595557 | 0.779 | -51.144642 | 0.012559 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.695320740351585, -0.000651219469375, -0.8587273092343745], [-0.1567871109944164, 4.69216484585987, -0.8608352635483326], [0.0141399031631836, 0.0192588391338959, 13.338969186179535]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.695320740351585, -0.0006512194693749535, -0.8587273092343745], [-0.15678711099441645, 4.69216484585987, -0.8608352635483326], [0.014139903163183566, 0.01925883913389594, 13.338969186179535]], "pbc": [true, true, true]... | 0.657925 | 0.779 | [
-0.038000521116149544,
-0.1456899449002372,
0.12236957999642155,
-0.10261275921037397,
0.1062212050769363,
-0.05161800584996092,
-0.07860671007905902,
-0.07629242811074187,
-0.014582126039986704,
-0.05028357764080642,
-0.05552686817308638,
-0.22445685847156185,
-0.01886931879890985,
0.0239... | [
-0.037942653885536616,
-0.14531502357060191,
0.12244037561240387,
-0.10264533675659791,
0.10617049175419524,
-0.05069038084096971,
-0.07863914525246661,
-0.07643431260974516,
-0.014589345946372755,
-0.05008790682107507,
-0.05513718159831218,
-0.22408842420831396,
-0.018086293988204296,
0.0... | 6 | 6 | 0.167137 | 0.716856 | 0.167031 | 0.721985 | mattergen | mattergen_base |
mtgn_1384843_Ca3Y1S4 | Ca3 Y1 S4 | Ca3 Y1 S4 | P3m1 | 156 | 0.007839 | 2025-11-10 02:14:48 | 1,064 | 2.510926 | 2.510565 | 1.92942 | 0.000361 | 0.581144 | 0.581506 | 0.581506 | -45.176219 | 0.074494 | 0.074406 | 0.828772 | -45.380642 | 0.006038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9537397015512736, -0.001468363568033, -0.0005882157959807], [-1.9757341279978267, 3.4246099103228214, -0.0003093038970224], [0.001529607361693, 0.0020786668943658, 13.568726080038834]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9537397015512736, -0.0014683635680330146, -0.0005882157959806643], [-1.9757341279978267, 3.4246099103228214, -0.0003093038970224049], [0.0015296073616929621, 0.002078666894365841, 13.568726080038834]], "pbc": [true, t... | 0.325891 | 0.828772 | [
-0.04518556587570398,
-0.014432821516666538,
0.12610888708917695,
0.02471583070420859,
0.0043648944477587825,
-0.08340690584449506,
-0.09726149081060942,
-0.019317757515799283,
-0.058692032879354046,
-0.12704477552627466,
-0.007878930330780624,
-0.15187725225491241,
0.23849069327586608,
0.... | [
-0.04534053267888925,
-0.014232131844011776,
0.12617654277716428,
0.024604544699660762,
0.005140834828732604,
-0.08327771893321348,
-0.09705708084242591,
-0.01941101197025535,
-0.05877719118775589,
-0.1271080671783836,
-0.007972158337325994,
-0.15210676543108978,
0.23908608826731373,
0.079... | 6 | 6 | 0.109538 | -0.062114 | 0.110265 | -0.061048 | mattergen | mattergen_base |
mtgn_3518482_Ca3Nb1Ni1O7 | Ca3 Nb1 Ni1 O7 | Ca6 Nb2 Ni2 O14 | I4mm | 107 | null | 2025-11-10 02:29:10 | 1,064 | 1.908723 | 1.907003 | 2.675676 | 0.00172 | 0.768673 | 0.766953 | 0.768673 | -85.353988 | 0.597179 | 0.597797 | 0.111093 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8623106817719752, -0.0027024475687155, -0.7171524387869911], [-0.1306687472472668, 3.8599810816451505, -0.7183450408839573], [-0.047649038271077, -0.0496956354209742, 10.459000405050938]], "pbc": [true, true, true], "... | null | 0.435356 | 0.597797 | null | [
-0.08749993042452868,
-0.0180391541270337,
0.007087655015711368,
-0.02960759157716979,
-0.022496342084918963,
0.009340954820249362,
-0.03606059138539647,
0.02953290051944241,
-0.0450144736692567,
0.007514860160121367,
-0.04819663780612412,
-0.16234145853793716,
0.06471837702241999,
-0.0439... | null | 0 | null | null | 0.062031 | 0.037703 | mattergen | mattergen_base |
mtgn_781910_Cs3Co2F7 | Cs3 Co2 F7 | Cs6 Co4 F14 | Cmmm | 65 | 0.005101 | 2025-11-10 00:30:21 | 1,064 | 1.19483 | 1.195968 | 1.456232 | 0.001138 | 0.260264 | 0.261402 | 0.261402 | -53.67676 | 0.178938 | 0.174754 | 0.324364 | -54.796494 | 0.043318 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255605971208372, -0.0001427350354415, -0.0027952666760133], [-0.0001199469171761, 4.271068477726705, -0.7450526339459612], [9.26441613437e-05, -0.0237424153614156, 12.499164130360954]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255605971208372, -0.00014273503544147775, -0.0027952666760132513], [-0.00011994691717607915, 4.271068477726705, -0.7450526339459612], [9.264416134366861e-05, -0.0237424153614156, 12.499164130360954]], "pbc": [true, tr... | 0.226019 | 0.324364 | [
-0.009187905659150583,
-0.0662882458283005,
0.025556676606047633,
-0.04861467272407263,
0.07597555178233587,
0.08313421338967628,
-0.0898775048207872,
-0.027317917242395063,
-0.09262730418147441,
-0.06227266405230485,
-0.06274026808786799,
-0.06167917386075852,
-0.01006223785443175,
-0.163... | [
-0.00981444127356849,
-0.057044668965571345,
0.02662870116466474,
-0.045194385541278886,
0.075495692568629,
0.09109682626853294,
-0.09150783066014047,
-0.03508982919639203,
-0.09028984128314531,
-0.06099643034347748,
-0.05672226385038103,
-0.0593564006238948,
-0.002317825359161504,
-0.1652... | 6 | 6 | -0.077804 | 0.067426 | -0.072448 | 0.066468 | mattergen | mattergen_base |
mtgn_775424_Ba4Y1Pd1O8 | Ba4 Y1 Pd1 O8 | Ba4 Y1 Pd1 O8 | P4/mmm | 123 | 0.00723 | 2025-11-10 03:24:55 | 1,064 | 2.222557 | 2.222529 | 1.734558 | 0.000028 | 0.487971 | 0.487999 | 0.487999 | -89.483614 | 0.288024 | 0.287983 | 2.58331 | -89.290398 | 0.004507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.303869894760656, -0.0023324011944285, -0.0001354780659992], [0.0023500409823136, 4.303821847664694, -0.0007457257767905], [0.0003938500347857, 0.0022545755028373, 13.45859516106742]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.303869894760656, -0.0023324011944284555, -0.00013547806599920292], [0.0023500409823135806, 4.303821847664694, -0.0007457257767904677], [0.00039385003478566497, 0.0022545755028373065, 13.45859516106742]], "pbc": [true,... | 1.053106 | 2.58331 | [
-0.051859542389090865,
-0.1099832773028093,
0.052474259160576235,
-0.04139230574123874,
-0.031839374237324185,
-0.05709621729082486,
-0.04886907524928449,
0.04125168493658793,
-0.041240515580661795,
0.029120632652653584,
-0.03364922080533952,
-0.13841568501138246,
0.036474607513557536,
-0.... | [
-0.05146658555612293,
-0.10961564958300343,
0.05193631359426999,
-0.04157935968798252,
-0.032145050932897476,
-0.057451077468827015,
-0.04878576398298019,
0.041017574555068124,
-0.0407383006519106,
0.0294085139476813,
-0.03363110611599499,
-0.13831174960848389,
0.03634828143927639,
-0.0338... | 0 | 0 | 0.11647 | 0.03936 | 0.117175 | 0.040383 | mattergen | mattergen_base |
mtgn_3379707_Ba3Sn1F8 | Ba3 Sn1 F8 | Ba6 Sn2 F16 | Amm2 | 38 | 0.001076 | 2025-11-10 03:19:12 | 1,064 | 1.646087 | 1.646239 | 1.651697 | 0.000152 | 0.005458 | 0.00561 | 0.00561 | -65.656396 | 0.001731 | 0.001731 | 0.001635 | -66.475403 | 0.002848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.46013630252119, -5.01743780563e-05, -0.0017286272451604], [-0.0349873306044814, 4.4606069446893155, -0.00584972448929], [0.0007935941597139, 0.0168621731963251, 12.239994876569446]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.46013630252119, -5.017437805629444e-05, -0.001728627245160397], [-0.03498733060448137, 4.4606069446893155, -0.0058497244892900205], [0.0007935941597138683, 0.016862173196325103, 12.239994876569446]], "pbc": [true, tru... | 0.001699 | 0.001731 | [
-0.05210634790057564,
-0.041439731366620706,
0.08961677231158334,
-0.08054700966051527,
0.11336352769031514,
-0.011461554875854188,
-0.022747844326090377,
-0.0024901079749264283,
-0.04083897914003914,
-0.047745601015884896,
-0.044600922842014966,
-0.02095436948615805,
0.0834561709823537,
-... | [
-0.05241174954608698,
-0.04124674571215382,
0.09006386027415293,
-0.08055775619440206,
0.11387129870161956,
-0.011109625244984003,
-0.02221538864719531,
-0.003309479149893714,
-0.04083628399510925,
-0.048262743071634924,
-0.04427454268157383,
-0.020424393060515317,
0.08431863863864741,
-0.... | 0 | 0 | 0.175904 | -0.044244 | 0.178201 | -0.045121 | mattergen | mattergen_base |
mtgn_3481198_Ca3Te4 | Ca3 Te4 | Ca9 Te12 | R-3m | 166 | 0.011706 | 2025-11-10 02:23:47 | 1,064 | 2.857093 | 2.902823 | 3.898757 | 0.045729 | 0.995934 | 1.041663 | 1.041663 | -26.378186 | 1.385201 | 1.420979 | 1.204743 | -27.799093 | 0.033411 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.58115035674338, 0.0058014749075807, 0.7378329763259448], [2.2258564692235296, 4.004605021476636, 0.7365998834548102], [0.2628672998912598, 0.1585363383661535, 12.962685609308545]], "pbc": [true, true, true], "a": 4.64... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.58115035674338, 0.005801474907580715, 0.7378329763259448], [2.2258564692235296, 4.004605021476636, 0.7365998834548102], [0.2628672998912598, 0.1585363383661535, 12.962685609308545]], "pbc": [true, true, true], "a": 4.... | 1.336974 | 1.420979 | [
-0.0492331269738238,
-0.10994351348729776,
0.003989184465494335,
-0.06312942536101941,
0.03881145539858455,
0.08857279500673217,
0.1001764064351183,
-0.1093455563611396,
0.02535252059779248,
-0.08074817372980357,
0.10042696548324337,
-0.1173139083490234,
0.05715874474390518,
0.102927935149... | [
-0.05305551845646294,
-0.11311731769923407,
0.003979095520217056,
-0.059014258906082605,
0.033396981031856864,
0.08306436069800359,
0.09750137035687897,
-0.1033477933928942,
0.026053863418837225,
-0.08251720143010452,
0.09792447766784886,
-0.1084499520471339,
0.04845988971820602,
0.1015718... | 1 | 1 | 0.65622 | 0.493116 | 0.528315 | 0.34551 | mattergen | mattergen_base |
mtgn_2891552_Ba4Ti3Nb1O12 | Ba4 Ti3 Nb1 O12 | Ba8 Ti6 Nb2 O24 | I4mm | 107 | 0.003607 | 2025-11-10 03:44:14 | 1,064 | 1.856958 | 1.961615 | 1.973441 | 0.104658 | 0.011825 | 0.116483 | 0.116483 | -158.529131 | 0.187861 | 0.169809 | 0.119031 | -159.413879 | 0.030045 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.994567492840441, -0.0150274056438217, -0.4225361166927546], [-0.0258528951177982, 4.006126175849793, -0.4162135334756972], [-0.0344300982211755, -0.0347052320035976, 18.540549218881246]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.994567492840441, -0.015027405643821707, -0.4225361166927546], [-0.025852895117798185, 4.006126175849793, -0.4162135334756972], [-0.034430098221175535, -0.03470523200359758, 18.540549218881246]], "pbc": [true, true, tr... | 0.1589 | 0.187861 | [
-0.06443628629805834,
0.020025205615404596,
-0.013744960374643993,
-0.08992188463613267,
0.09914244743173081,
-0.010221914065776046,
-0.04362800785711278,
0.027255514411425995,
-0.05499885235855734,
0.0070834601179063945,
-0.001101902584017001,
-0.08596987713626883,
0.09792283495516745,
-0... | [
-0.0657307496416286,
0.026351118469898037,
-0.011204157416000091,
-0.08831866446555955,
0.09935314281903765,
-0.00959001594626133,
-0.041261355289588256,
0.025117541066943572,
-0.05586942487195119,
0.006372686888055132,
-0.0004891501768232095,
-0.0821723702179596,
0.10053565921384215,
-0.0... | 0 | 0 | 0.113003 | 0.005117 | 0.115466 | -0.002745 | mattergen | mattergen_base |
mtgn_3052325_Ca5Sn1O6 | Ca5 Sn1 O6 | Ca5 Sn1 O6 | P-3m1 | 164 | 0.008002 | 2025-11-10 02:07:33 | 1,064 | 2.35468 | 2.354021 | 2.240952 | 0.000658 | 0.113069 | 0.113728 | 0.113728 | -74.4527 | 0.020406 | 0.020391 | 0.008122 | -74.957367 | 0.006044 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4492444910018034, -0.0004794099672356, 0.0017804514014173], [-1.724199958834627, 2.9873806295768106, 0.0006446728658466], [-0.0076157528746583, -0.0083948196744389, 17.02108951420668]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4492444910018034, -0.0004794099672355531, 0.0017804514014173175], [-1.724199958834627, 2.9873806295768106, 0.0006446728658466238], [-0.007615752874658306, -0.008394819674438902, 17.02108951420668]], "pbc": [true, true... | 0.016306 | 0.020406 | [
-0.04681112504453692,
-0.09548321774848025,
0.0434245969278107,
-0.08000405502501926,
0.04733049280845562,
-0.03206800029174011,
-0.09438224828835284,
0.035407690986637826,
-0.12322759167056324,
-0.015277742766445076,
-0.04129357098905639,
-0.13246449954981432,
0.12458933139441458,
0.00893... | [
-0.04712960753136627,
-0.09496574125014513,
0.04336966516987095,
-0.07955360095009405,
0.04658271827598682,
-0.032350343815297014,
-0.09425304453255251,
0.035466192203507274,
-0.12263851287695991,
-0.015060297372527119,
-0.0411027975129187,
-0.13171655068842414,
0.12419361987741034,
0.0090... | 0 | 0 | 0.063618 | 0.304846 | 0.060837 | 0.292728 | mattergen | mattergen_base |
mtgn_3646457_Ba5Au1S4 | Ba5 Au1 S4 | Ba5 Au1 S4 | P-3m1 | 164 | 0.003766 | 2025-11-10 03:16:14 | 1,064 | 2.627035 | 2.62671 | 2.199907 | 0.000325 | 0.426803 | 0.427128 | 0.427128 | -46.826111 | 0.231325 | 0.231525 | 0.176894 | -47.064388 | 0.00501 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.565679916845983, -0.0014150544949164, -0.0012045543034717], [-2.2823229349735175, 3.9545793903096027, 0.0008335810899454], [0.0044899666580378, -0.0014516302484465, 19.10646359947607]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.565679916845983, -0.0014150544949163807, -0.001204554303471704], [-2.2823229349735175, 3.9545793903096027, 0.0008335810899454004], [0.004489966658037844, -0.0014516302484465237, 19.10646359947607]], "pbc": [true, true... | 0.213248 | 0.231525 | [
-0.07840068700828648,
-0.036389737966549054,
0.19384842671591934,
0.013522065983299584,
0.011819512236013904,
-0.14472964104567582,
-0.023989250305694255,
-0.061210320908437844,
-0.05276408350987185,
-0.04173365553896684,
-0.018396690658878924,
-0.12067293357892636,
0.1168080276005744,
0.0... | [
-0.07829211573158154,
-0.03631566224406994,
0.1938039626858619,
0.013016133136336986,
0.011615424702463817,
-0.1442579643372839,
-0.02408728429251456,
-0.06139879084163212,
-0.05277948974693615,
-0.04139615919269638,
-0.018414483424932626,
-0.12096680684798915,
0.11651133579745883,
0.03086... | 6 | 6 | 0.110026 | 0.239769 | 0.110071 | 0.241325 | mattergen | mattergen_base |
mtgn_3589873_Cd4O4 | Cd4 O4 | Cd12 O12 | R3m | 160 | 0.005357 | 2025-11-10 01:18:01 | 1,064 | 2.829239 | 2.737562 | 3.267552 | 0.091676 | 0.52999 | 0.438314 | 0.52999 | -30.601858 | 0.779097 | 0.768731 | 1.571941 | -31.322771 | 0.001448 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.550504148805127, -0.0056975914702919, 0.5402667538089084], [1.7246116560648612, 3.102384691428128, 0.5407713934226217], [-0.0478611800370319, -0.0280150536084786, 11.868798598840561]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.550504148805127, -0.005697591470291949, 0.5402667538089084], [1.7246116560648612, 3.102384691428128, 0.5407713934226217], [-0.047861180037031874, -0.02801505360847856, 11.868798598840561]], "pbc": [true, true, true], ... | 1.039923 | 1.571941 | [
-0.010721439732134077,
-0.021873192785676926,
0.01868024217358072,
-0.07515337567578298,
-0.004424898250134979,
-0.06454778520834481,
-0.08930687346738038,
0.003393637920969906,
-0.06726463547386695,
-0.06124210332442302,
-0.10580809271018685,
-0.20468729999606794,
-0.007124056523618829,
-... | [
-0.01086884479782428,
-0.021759368412991465,
0.018659761946393856,
-0.07523824759465665,
-0.004327751394924636,
-0.06437572289062886,
-0.08934123413800685,
0.0033554189525758435,
-0.06725404314583502,
-0.06120452615279279,
-0.10575257498489733,
-0.20460102023878082,
-0.0071784464416759855,
... | 0 | 0 | 0.168617 | 0.175854 | 0.168493 | 0.176527 | mattergen | mattergen_base |
mtgn_1396411_Ca1Ta2Mn1O7 | Ca1 Ta2 Mn1 O7 | Ca2 Ta4 Mn2 O14 | I-4m2 | 119 | 0.00418 | 2025-11-10 02:05:34 | 1,064 | 0.993724 | 0.996372 | 2.378329 | 0.002648 | 1.381957 | 1.384605 | 1.384605 | -95.264115 | 1.453371 | 1.449709 | 0.244436 | -97.80687 | 0.039489 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.870541593860824, 0.0012217413261097, -0.7652062879494441], [-0.1525628878882163, 3.867483490197602, -0.7655102661420992], [-0.0174077927559547, -0.0175902902317716, 10.090861084580235]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.870625131288678, 0.001220946310044706, -0.7652236993494699], [-0.15256613230324279, 3.8675595874959225, -0.7655233003460414], [-0.017365786930785165, -0.01753508015589921, 10.091305133443791]], "pbc": [true, true, tru... | 1.049172 | 1.453371 | [
-0.07561201448010982,
0.08859043474964433,
-0.04219923515293908,
-0.1012069068197671,
0.07539663097959587,
0.05040454130553223,
-0.037840652473121954,
0.05513457483142292,
-0.0780023585609956,
-0.02562251738898744,
0.009849639276051451,
-0.08254626454257596,
0.09851973697530156,
0.01035701... | [
-0.06658241953324907,
0.07794251713856333,
-0.048474450774547415,
-0.10006762068575567,
0.06968094520768056,
0.04591836999231889,
-0.04330936579397471,
0.05895200838306587,
-0.06991664858883986,
-0.02594865716776762,
0.009285148071675962,
-0.08082350898262856,
0.0994774415423925,
0.0130668... | 0 | 0 | 0.139684 | -0.008292 | 0.139249 | -0.004828 | mattergen | mattergen_base |
mtgn_784016_Ba1Na2Ta2O7 | Ba1 Na2 Ta2 O7 | Ba2 Na4 Ta4 O14 | I4/mmm | 139 | 0.001295 | 2025-11-10 02:52:08 | 1,064 | 2.233485 | 2.233261 | 2.198392 | 0.000224 | 0.034869 | 0.035093 | 0.035093 | -95.234061 | 0.007432 | 0.007433 | 0.005208 | -95.076385 | 0.001554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.993266660615669, -0.0002964894238836, -0.7968333857995195], [-0.1588078881064884, 3.9898982900974214, -0.7973343079746151], [0.0090644633608388, 0.0096382126513666, 10.441590409511232]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.993266660615669, -0.00029648942388359276, -0.7968333857995195], [-0.15880788810648844, 3.9898982900974214, -0.7973343079746151], [0.00906446336083883, 0.009638212651366567, 10.441590409511232]], "pbc": [true, true, tr... | 0.006691 | 0.007433 | [
-0.1004340418092985,
0.04191511065616165,
-0.011659100144478884,
-0.07847027918386637,
0.06896266643953934,
-0.009528251428639369,
-0.04374271991644784,
0.04671583502805881,
-0.06867026328693554,
-0.005951747086915243,
-0.0015729974959765632,
-0.05477417695686329,
0.08023742888942532,
-0.0... | [
-0.10008983017239038,
0.04145517931578974,
-0.01181836131170085,
-0.07846032835241787,
0.06874342194792217,
-0.009801717153265686,
-0.044000391626296646,
0.04690355875382151,
-0.06841725730369623,
-0.005898607016598519,
-0.0015927215366738348,
-0.05464975403979089,
0.08029308697426256,
-0.... | 0 | 0 | 0.134318 | 0.005714 | 0.134341 | 0.005852 | mattergen | mattergen_base |
mtgn_3313311_Ba1Mg5O6 | Ba1 Mg5 O6 | Ba1 Mg5 O6 | P3m1 | 156 | null | 2025-11-10 02:56:37 | 1,064 | 2.019005 | 2.019055 | 2.196015 | 0.000049 | 0.17696 | 0.17701 | 0.17701 | -68.741014 | 0.013497 | 0.013472 | 0.193601 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.561802503867548, -0.0023416980457749, -0.0004767964073259], [-1.7790931263970071, 3.0858040945286094, -0.0005062921614406], [-0.0001007095984677, 0.0018276452491001, 15.313417111149134]], "pbc": [true, true, true], "a... | null | 0.073523 | 0.193601 | null | [
-0.037380123995376845,
0.034746535742809524,
-0.014877494093517704,
-0.07914932885682388,
0.09273261695404528,
-0.059926207498462704,
-0.05665657530726571,
0.014366939764660703,
-0.05215806967476189,
-0.050761251851360385,
0.011893904437654307,
-0.02723744809421492,
0.09486283920452694,
-0... | null | 0 | null | null | 0.041701 | 0.014233 | mattergen | mattergen_base |
mtgn_1288860_Ce4N4 | Ce4 N4 | Ce4 N4 | P6_3/mmc | 194 | 0.005872 | 2025-11-10 00:44:39 | 1,064 | 3.989723 | 3.990292 | 3.221271 | 0.000569 | 0.769021 | 0.768452 | 0.769021 | -68.616901 | 1.888038 | 1.888208 | 1.918746 | -68.660652 | 0.000768 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5410563667456376, -0.0018192846538964, 0.0010707699983325], [-1.768966797885005, 3.0676198763776457, 0.0027427935790493], [-0.0039372290084248, -0.0130459008955734, 11.855196244014117]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5410563667456376, -0.0018192846538964448, 0.0010707699983325436], [-1.768966797885005, 3.0676198763776457, 0.002742793579049288], [-0.003937229008424835, -0.013045900895573413, 11.855196244014117]], "pbc": [true, true... | 1.898331 | 1.918746 | [
0.051069857407096866,
-0.02817293038855009,
0.11694133808783796,
0.03783231946271521,
0.3385577449871724,
-0.17882155554853052,
-0.1064173536676446,
0.05574717067177355,
-0.04362230328180392,
0.0619734181769026,
-0.027621484754696578,
0.029869995241651744,
0.3034907106007998,
0.13642545007... | [
0.050997263761714866,
-0.02815143014306788,
0.11689698562333709,
0.037883068716606454,
0.3385318664821978,
-0.17876575184689014,
-0.10642187233038475,
0.05568459021973098,
-0.043598608490066006,
0.06198780096066629,
-0.027644400278210295,
0.029929942750206807,
0.30339063634449687,
0.136375... | 6 | 6 | 0.185621 | 2.743614 | 0.185813 | 2.742574 | mattergen | mattergen_base |
mtgn_3315419_Ce2I4 | Ce2 I4 | Ce4 I8 | C2 | 5 | 0.000001 | 2025-11-10 01:53:39 | 1,064 | 1.172708 | 1.234646 | 2.183199 | 0.061938 | 0.948553 | 1.010491 | 1.010491 | -25.055954 | 3.364349 | 3.21169 | 0.078486 | -25.49609 | 0.012263 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.206262158561948, -0.0210582610172936, -0.4874742372176464], [-2.1358694273411345, 3.6895068499921577, 0.0081880153248822], [0.035947067175508, 0.059213689480643, 16.689380261791918]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.206262158561948, -0.021058261017293564, -0.4874742372176464], [-2.1358694273411345, 3.6895068499921577, 0.008188015324882197], [0.035947067175508, 0.059213689480643004, 16.689380261791918]], "pbc": [true, true, true],... | 2.218175 | 3.364349 | [
0.07764674537831584,
0.022690442879159584,
0.05387480902170513,
-0.09905943274012323,
0.10183655898136679,
-0.04028951244540293,
-0.17277044924556675,
-0.09160669719455006,
0.07568879590031706,
-0.03687260132004093,
-0.03689154434841067,
-0.2527806188566696,
0.2624117450822878,
0.045998440... | [
0.07989147617551413,
0.02421320505225902,
0.053296551354040426,
-0.10072723229836406,
0.10728274362189101,
-0.038767500070024025,
-0.17626300580570922,
-0.09214716255024193,
0.07322425271495041,
-0.0393357170875748,
-0.0414728091272492,
-0.2617299293926781,
0.26960490718539903,
0.045311826... | 6 | 6 | 0.142308 | 0.260066 | 0.137818 | 0.292549 | mattergen | mattergen_base |
mtgn_2936578_Ba2Na2H2 | Ba2 Na2 H2 | Ba2 Na2 H2 | P2_1/m | 11 | 0.00322 | 2025-11-10 02:55:23 | 1,064 | 2.764258 | 1.332873 | 1.910268 | 1.431385 | 0.577394 | 0.853991 | 1.431385 | -14.52141 | 3.511285 | 3.085102 | 2.935034 | -14.609954 | 0.015689 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.297673084904645, 0.0024870903340253, -0.8742531887936968], [-0.0040068040088569, 4.401616615839767, -0.006275492072212], [0.23788725341746, 0.0157142452281452, 12.088238478373265]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.297673084904645, 0.0024870903340253464, -0.8742531887936968], [-0.004006804008856874, 4.401616615839767, -0.006275492072212005], [0.23788725341746, 0.015714245228145168, 12.088238478373265]], "pbc": [true, true, true]... | 3.17714 | 3.511285 | [
-0.12723682793879185,
-0.13088213163019777,
0.18798183436570606,
0.007996166156269158,
0.0726858067614456,
-0.0844428926478441,
0.10683673145237478,
-0.062366142315186716,
-0.07055431510877584,
0.045949418886924255,
-0.054172417698047814,
-0.08779337767270673,
0.011137292153098388,
-0.0970... | [
-0.1280820038123937,
-0.13245347262411003,
0.1892858563739581,
0.008919149823801825,
0.07279965166296211,
-0.08345615359178499,
0.10695618719321132,
-0.06201313405251876,
-0.07092435575122964,
0.046618507552495934,
-0.05373846729903681,
-0.08668863010747341,
0.009721388696590528,
-0.097746... | 6 | 6 | 0.64061 | 2.799821 | 0.630433 | 2.774958 | mattergen | mattergen_base |
mtgn_3643033_Y2Ti2O7 | Y2 Ti2 O7 | Y4 Ti4 O14 | Cm | 8 | 0.006181 | 2025-11-11 21:53:18 | 1,064 | 2.416976 | 2.343148 | 2.298792 | 0.073828 | 0.044356 | 0.118184 | 0.118184 | -98.694276 | 0.008668 | 0.006615 | 0.006786 | -99.258255 | 0.006065 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.464336567320975, 0.0015315956674256, -0.8380648678185803], [-0.0233401980633726, 5.499497198465492, -0.0841140716164305], [-0.0032922240663216, 0.0013790626870909, 7.560913790661873]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.464336567320975, 0.0015315956674255909, -0.8380648678185803], [-0.023340198063372643, 5.499497198465492, -0.08411407161643046], [-0.0032922240663216065, 0.001379062687090874, 7.560913790661873]], "pbc": [true, true, t... | 0.007356 | 0.008668 | [
-0.04144094490871082,
0.03464078948143874,
-0.08066695253770491,
-0.08216097289961309,
0.13830537197599632,
0.048092802556607396,
-0.06850444497393685,
0.09136582706552389,
-0.031163006627799493,
0.010788614164291695,
0.04119545117266639,
-0.04405141238131928,
0.139353161266257,
-0.0352470... | [
-0.03974414718713808,
0.03409347787014637,
-0.0811961988601361,
-0.0808036086767845,
0.13720143559332365,
0.04768169558115409,
-0.06856105491886738,
0.09198958849833114,
-0.03017228921208518,
0.011493525891040766,
0.04115003584329775,
-0.0432946864586581,
0.13800522895538658,
-0.0364186706... | 0 | 0 | 0.054548 | -0.009876 | 0.054154 | -0.008697 | mattergen | mattergen_base |
mtgn_3409054_Yb1Ti1F6 | Yb1 Ti1 F6 | Yb1 Ti1 F6 | P312 | 149 | 0.002315 | 2025-11-11 21:47:14 | null | null | null | null | null | null | null | null | null | null | null | null | -50.497181 | 0.018185 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.900974884547579, 0.0008313807013061, 0.001558506818214], [0.0045613750171733, 4.555598998126513, -2.643053820259217], [-0.0022901698646644, 0.006448834426203, 5.265478770938735]], "pbc": [true, true, true], "a": 4.900... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.900974884547579, 0.0008313807013060672, 0.0015585068182140387], [0.004561375017173322, 4.555598998126513, -2.643053820259217], [-0.0022901698646643756, 0.006448834426203018, 5.265478770938735]], "pbc": [true, true, tr... | null | null | [
-0.0658326790796027,
0.05931477974114844,
0.006199678480043248,
0.03466589858363131,
0.10088810898410432,
0.03594927983241918,
-0.02753354064824691,
0.03611770743711171,
0.04066242199802657,
-0.00616896684300746,
0.007535235544964155,
0.0663944594601456,
0.10730420587412391,
-0.11090169452... | [
-0.059418086089356725,
0.055210781506249376,
0.003856672556610561,
0.03610275376352973,
0.09479375388939902,
0.03312736083388918,
-0.029895855317441454,
0.04062320975482796,
0.04109500955969559,
-0.005424686548312827,
0.008558965697272406,
0.06718127884879457,
0.0994074550526761,
-0.112759... | 0 | 0 | 0.249254 | -0.079765 | 0.253426 | -0.081545 | mattergen | mattergen_base |
mtgn_802621_Y4Ti2Be4Rh10 | Y4 Ti2 Be4 Rh10 | Y4 Ti2 Be4 Rh10 | P4/mbm | 127 | null | 2025-11-11 21:36:51 | 1,064 | 4.829394 | 4.660474 | 4.661477 | 0.16892 | 0.001003 | 0.167917 | 0.16892 | -145.345903 | 1.296167 | 2.223132 | 2.223684 | -146.361847 | 0.00858 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.238509439329525, -1.94073131013e-05, -2.58894168091e-05], [4.81836930333e-05, 9.693757108464014, 0.0006185095574959], [0.0001453748028968, -0.0006451515829693, 9.694254646076061]], "pbc": [true, true, true], "a": 3.23... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.238509439329525, -1.940731310128796e-05, -2.5889416809144493e-05], [4.818369303334511e-05, 9.693757108464014, 0.0006185095574959401], [0.00014537480289683195, -0.0006451515829693204, 9.694254646076061]], "pbc": [true,... | 1.914328 | 2.223684 | [
0.03168220857484793,
0.0026469259920672062,
0.06285508957879093,
-0.05947069835017736,
0.04931341770653672,
0.07134473129152082,
0.17809399024199374,
-0.09529810029267625,
0.17126914243347074,
0.004130425746510119,
0.11738306062283894,
0.004204312388071916,
-0.028456687884633403,
-0.021640... | [
0.032150425227325585,
0.0008908278297752814,
0.06263492677380339,
-0.059602902733844595,
0.04857584627659559,
0.0712820598223807,
0.17899302563413838,
-0.09405679684917936,
0.1708869334973482,
0.004594659178157709,
0.11817143103677981,
0.002754855837303418,
-0.030014352859976445,
-0.020915... | 6 | 6 | 0.485152 | 0.921236 | 0.48332 | 0.917739 | mattergen | mattergen_base |
mtgn_3283213_Y3Ti1N4 | Y3 Ti1 N4 | Y12 Ti4 N16 | Fmm2 | 42 | null | 2025-11-11 20:38:30 | 1,064 | 2.331885 | 2.319769 | 2.274866 | 0.012116 | 0.044903 | 0.057018 | 0.057018 | -73.194786 | 1.116372 | 1.240253 | 1.152266 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.406149300597146, 0.0098467811710027, -2.025727087894873], [-0.9453586827814685, 4.303040266908462, -2.0258611677253286], [0.0050256422202051, 0.0067945907950474, 5.810927854276434]], "pbc": [true, true, true], "a": 4.... | null | 1.16963 | 1.240253 | null | [
0.08880229174170384,
-0.0333361068801283,
0.017004473048572794,
-0.10785540550563677,
0.24929080932891168,
-0.1615333260600178,
-0.04701203432322963,
0.002461942013637858,
-0.025105572132107384,
0.005679158002148618,
0.006761665478207704,
-0.03657355432151817,
0.2345698884197387,
0.0702987... | null | 6 | null | null | -0.057889 | 1.191968 | mattergen | mattergen_base |
mtgn_3175821_Y4Ta2Ti2N10 | Y4 Ta2 Ti2 N10 | Y8 Ta4 Ti4 N20 | Cmc2_1 | 36 | null | 2025-11-11 22:03:10 | 1,064 | 3.952522 | 3.855895 | 3.572568 | 0.096628 | 0.283327 | 0.379954 | 0.379954 | -173.496483 | 0.115028 | 0.104036 | 0.182866 | -173.752319 | 0.03189 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3378142932994685, 0.0021408923482494, -0.0034124469893132], [-1.6732027350024625, 6.5660168827330105, -0.0037718096930593], [0.0078382763818146, 0.0082031987113279, 10.404602524079815]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3378142932994685, 0.002140892348249403, -0.0034124469893132246], [-1.6732027350024625, 6.5660168827330105, -0.00377180969305933], [0.00783827638181461, 0.008203198711327924, 10.404602524079815]], "pbc": [true, true, t... | 0.133976 | 0.182866 | [
0.023569408445572673,
0.04015513980267141,
-0.07935864887068754,
-0.09232483406946103,
0.20892603882441457,
-0.15143575972995074,
-0.0920075764360107,
-0.05775504822527693,
-0.023839496945712683,
0.010470100874898395,
0.0045888150374216435,
-0.00916876364030875,
0.1973902508639516,
0.05104... | [
0.022405379796761573,
0.043395321282854935,
-0.0790787885181304,
-0.0920219567391017,
0.20823281962022314,
-0.15118838172602272,
-0.09099785760830899,
-0.05803154081684468,
-0.022413328769417006,
0.011847199107859464,
0.004199051355095674,
-0.006198310989688442,
0.19729501906849015,
0.0518... | 6 | 6 | 0.162821 | 0.163059 | 0.173748 | 0.163967 | mattergen | mattergen_base |
mtgn_3301490_Y4Ti2V2N10 | Y4 Ti2 V2 N10 | Y4 Ti2 V2 N10 | P1 | 1 | null | 2025-11-11 21:19:08 | 1,064 | 3.421533 | 3.973253 | 3.651687 | 0.55172 | 0.321565 | 0.230155 | 0.55172 | -164.697702 | 0.191537 | 0.329906 | 0.403882 | -165.819885 | 0.014498 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4500811988798215, 0.0120893509915724, 0.0184980983737448], [-1.719604311696956, 6.243695101951, -0.6295023540771657], [0.0789623214132411, -0.1108099112184894, 11.00138010157355]], "pbc": [true, true, true], "a": 3.45... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4500811988798215, 0.012089350991572392, 0.018498098373744762], [-1.719604311696956, 6.243695101951, -0.6295023540771657], [0.07896232141324105, -0.1108099112184894, 11.00138010157355]], "pbc": [true, true, true], "a":... | 0.308442 | 0.403882 | [
0.015160886316830194,
0.044400799043040916,
-0.02570337004177778,
-0.05755525971711644,
0.1616150388631023,
-0.11181507676554797,
-0.09139220131871822,
-0.011446933614887026,
0.011410892216479755,
0.013526838248325285,
0.014751709601132331,
-0.004861225266182654,
0.12495704131848356,
0.004... | [
0.016271843535011085,
0.04244603876460197,
-0.028042423371082696,
-0.056377081643679085,
0.1626090478285505,
-0.11334941492060019,
-0.09035847098158405,
-0.010553855663861193,
0.011775851464055138,
0.014527662788876381,
0.014764319411984238,
-0.0034439937979287762,
0.12390497007335277,
0.0... | 6 | 6 | 0.368661 | 0.313495 | 0.370604 | 0.317687 | mattergen | mattergen_base |
mtgn_3469631_Y3Ti1H8 | Y3 Ti1 H8 | Y6 Ti2 H16 | Cmmm | 65 | 0.004365 | 2025-11-11 20:51:58 | 1,064 | 2.157429 | 2.762624 | 3.038952 | 0.605195 | 0.276327 | 0.881522 | 0.881522 | -61.153852 | 2.214904 | 1.841763 | 3.684593 | -61.428181 | 0.004461 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5606032557300926, 0.0002597714942162, 3.71532081518e-05], [0.0005664970020604, 5.054551031646489, -3.5562877052332222], [-6.14711846029e-05, 0.0052777807736343, 7.114355832628908]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5606032557300926, 0.00025977149421615287, 3.71532081517566e-05], [0.0005664970020604289, 5.054551031646489, -3.5562877052332222], [-6.147118460287867e-05, 0.005277780773634294, 7.114355832628908]], "pbc": [true, true,... | 2.58042 | 3.684593 | [
-0.1753951899983834,
-0.17535818359124944,
0.16095726366020457,
0.05061214108717438,
0.21643112411385224,
-0.001909847072313689,
0.0659447393136814,
-0.14430287748788959,
-0.07087443242851638,
0.04670329173097273,
-0.05036621482452894,
-0.06770378186636672,
0.11957213709380472,
-0.02015767... | [
-0.17504578389401568,
-0.1749683623584273,
0.1607756123311462,
0.050255254388658195,
0.21684952394350962,
-0.0023122025350352793,
0.06608167746055212,
-0.1444431551482913,
-0.07050605044706576,
0.04671520781892478,
-0.05021160813723353,
-0.06782273081817373,
0.11985781605228692,
-0.0199616... | 6 | 6 | 0.186281 | 1.72051 | 0.186509 | 1.7188 | mattergen | mattergen_base |
mtgn_680130_Y2Tm1Ti1N4 | Y2 Tm1 Ti1 N4 | Y2 Tm1 Ti1 N4 | P2/m | 10 | null | 2025-11-11 21:46:22 | 1,064 | 2.16022 | 2.348194 | 2.3399 | 0.187974 | 0.008295 | 0.17968 | 0.187974 | -73.361997 | 2.590917 | 2.918924 | 2.64381 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3383811188066588, -0.0001902787626975, 3.05225646046e-05], [0.0002530776810242, 5.447299980703613, -1.886340617024453], [-8.39616545997e-05, -0.0083334852941935, 5.777961840780785]], "pbc": [true, true, true], "a": 3.... | null | 2.717883 | 2.918924 | null | [
0.10794474545771163,
-0.013442782888897893,
0.017704375100298764,
-0.12129409104854802,
0.29513978305415,
-0.19567096240831794,
-0.06065222642485661,
-0.046826527405089365,
-0.015216543245912754,
0.005250582144601598,
0.00936123867450006,
-0.0393993584193047,
0.2592820376072884,
0.08694342... | null | 6 | null | null | -0.019965 | 1.411981 | mattergen | mattergen_base |
mtgn_724834_Ta2N2O2 | Ta2 N2 O2 | Ta2 N2 O2 | P2_1/m | 11 | 0.01036 | 2025-11-12 05:38:07 | 1,064 | 3.054971 | 3.173548 | 3.108878 | 0.118577 | 0.064671 | 0.053906 | 0.118577 | -61.392011 | 0.018724 | 0.020245 | 0.017933 | -61.292744 | 0.013841 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.334954889195232, -0.0012089143744364, 0.0011201867856427], [0.0010407578570215, 3.734286690504371, 1.0896453941685273], [-0.0013127165147756, 0.0161487966802519, 5.326358567650917]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.334954889195232, -0.0012089143744364018, 0.00112018678564273], [0.0010407578570215297, 3.734286690504371, 1.0896453941685273], [-0.001312716514775599, 0.016148796680251938, 5.326358567650917]], "pbc": [true, true, tru... | 0.018967 | 0.020245 | [
0.027216668009992256,
0.07855897491072315,
-0.11415965105277708,
-0.10086461687951859,
0.06589490961316623,
-0.043134179010151964,
-0.11997734531179927,
0.006015993024443615,
-0.027046235471665264,
0.01895348086875634,
0.036702626098618955,
-0.042140071247597326,
0.09758187136679917,
0.042... | [
0.029603965251690328,
0.07755801923588658,
-0.1134231572063334,
-0.1017198751130997,
0.06422353387789176,
-0.043008637095170554,
-0.1203996869915948,
0.00622835868060613,
-0.025574062936114552,
0.020405251815571516,
0.03796914153379202,
-0.04517387715140142,
0.09606481614527161,
0.04167448... | 0 | 0 | 0.202451 | 0.009503 | 0.201569 | 0.011655 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3354380_Ta1Cd2O4F1 | Ta1 Cd2 O4 F1 | Ta1 Cd2 O4 F1 | Pm | 6 | null | 2025-11-12 06:33:03 | 1,064 | 2.266064 | 2.365639 | 2.127922 | 0.099575 | 0.237717 | 0.138141 | 0.237717 | -50.956152 | 0.018578 | 0.054298 | 0.015931 | -51.438431 | 0.006536 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8714772939596087, -0.00141480687696, -0.0761424052048298], [0.0012867374749173, 3.9384440844960027, 0.0019934698988018], [0.0677782382550081, 0.0088159929947833, 8.312707578921712]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8714772939596087, -0.0014148068769600484, -0.07614240520482977], [0.0012867374749172852, 3.9384440844960027, 0.00199346989880176], [0.06777823825500813, 0.008815992994783252, 8.312707578921712]], "pbc": [true, true, t... | 0.029603 | 0.054298 | [
-0.03931697551900028,
0.04468180672328262,
-0.015772457416932437,
-0.08101117772171325,
0.0364658039351611,
-0.009368600221423933,
-0.05270417918356708,
0.033442214303054524,
-0.05196864848702447,
-0.04618249568960095,
-0.04943739228559864,
-0.09982713473664385,
0.03898415691604791,
-0.065... | [
-0.03917385086699597,
0.04512142081542561,
-0.01584154051337231,
-0.0805440940786771,
0.03699277126153006,
-0.009241854778225728,
-0.05205820135071315,
0.032846005804475165,
-0.052175949509713715,
-0.04596761979180175,
-0.04906037511810246,
-0.10039854043920862,
0.040186653234749944,
-0.06... | 0 | 0 | 0.126467 | 0.036593 | 0.126559 | 0.03507 | mattergen | mattergen_base |
mtgn_3281744_Sr1Hf1I1O6 | Sr1 Hf1 I1 O6 | Sr1 Hf1 I1 O6 | P312 | 149 | null | 2025-11-12 09:09:50 | 1,064 | 2.280994 | 2.280994 | 2.081669 | 0 | 0.199324 | 0.199324 | 0.199324 | -60.706589 | 0.011464 | 0.011464 | 0.006821 | -60.929363 | 0.008524 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.49302032060438, 0.0019769047208731, -6.51571918982e-05], [-2.7485982233908897, 4.756035016998754, -0.0025751414609124], [-0.0004830708534442, 0.0027105979773295, 5.398315670088584]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.49302032060438, 0.00197690472087314, -6.515719189824157e-05], [-2.7485982233908897, 4.756035016998754, -0.0025751414609123885], [-0.0004830708534442491, 0.002710597977329514, 5.398315670088584]], "pbc": [true, true, t... | 0.009917 | 0.011464 | [
0.010324959287953808,
-0.08518853485771968,
0.0902546068948277,
-0.08907655148311742,
-0.030351528699417336,
0.0802191623025894,
-0.11458410057400102,
0.04132778598270517,
-0.06084342999413518,
-0.014678341210036687,
-0.005422404214170316,
-0.15726780848671926,
0.07729131396556665,
-0.0441... | [
0.010744686818869264,
-0.08430811638873208,
0.08803151463881784,
-0.08898217717777218,
-0.0319829059063594,
0.07851321404617735,
-0.11434799813867384,
0.041399349145018555,
-0.05997834467058502,
-0.01375896784178757,
-0.0053256187470505124,
-0.15668779253128992,
0.07630024735542866,
-0.045... | 0 | 0 | 0.100345 | 0.11284 | 0.098017 | 0.116519 | mattergen | mattergen_base |
mtgn_2848521_Tl2Te1O3 | Tl2 Te1 O3 | Tl4 Te2 O6 | Cm | 8 | 0.010438 | 2025-11-12 04:04:38 | 1,064 | 2.080713 | 2.187742 | 2.216057 | 0.107029 | 0.028315 | 0.135345 | 0.135345 | -27.88429 | 0.00805 | 0.01065 | 0.010446 | -27.96254 | 0.016105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.517535295441145, -0.2445249854777526, -2.1952578477556446], [-3.127947318672872, 5.769695202377558, -0.1672130750046281], [-0.1846681284359814, 0.0612187686914117, 6.554946657526924]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.520111705039101, -0.24963036069522163, -2.2007987519262286], [-3.1322154589969777, 5.771052980828299, -0.15948034535330705], [-0.1912272223561316, 0.06668011431584021, 6.557744635473838]], "pbc": [true, true, true], "... | 0.009716 | 0.01065 | [
-0.03414158120169841,
-0.032415138508217346,
0.07722648993330601,
-0.1829182178974659,
0.007596606070158801,
0.03132291195284085,
-0.052350345115960074,
-0.01172914296486082,
-0.03782684249881645,
-0.03003750772875091,
-0.018540120536027997,
-0.2197746968566403,
-0.036050883963086824,
-0.0... | [
-0.03263082621442323,
-0.03254069686985473,
0.07563301361827142,
-0.18078731589096173,
0.005776794367404021,
0.028063702415120836,
-0.05122721768311341,
-0.008312938823753191,
-0.03474593147103188,
-0.02846606611874962,
-0.018714333957958462,
-0.21938906938635505,
-0.0374781758990051,
-0.0... | 0 | 0 | 0.118963 | 0.029865 | 0.123425 | 0.041531 | mattergen | mattergen_base |
mtgn_718466_Y1Hf3N5 | Y1 Hf3 N5 | Y2 Hf6 N10 | Cm | 8 | 0.001376 | 2025-11-12 01:57:02 | 1,064 | 3.469834 | 3.138669 | 3.223279 | 0.331165 | 0.08461 | 0.246555 | 0.331165 | -93.239898 | 0.057006 | 0.052363 | 0.050259 | -93.135117 | 0.006298 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2504375938589627, -0.0009343528378583, 0.0025897672202594], [1.6236554014434708, 4.697386465767688, 2.962128345888818], [-0.0067040781222591, -0.0039053910626211, 8.073158052222947]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2504375938589627, -0.0009343528378582503, 0.002589767220259369], [1.6236554014434708, 4.697386465767688, 2.962128345888818], [-0.006704078122259108, -0.0039053910626211104, 8.073158052222947]], "pbc": [true, true, tru... | 0.053209 | 0.057006 | [
0.06294855832123143,
0.02450906443538958,
-0.020937823938419795,
-0.06268381488655461,
0.27654460204345493,
-0.1509179211927275,
-0.13927541954332895,
-0.056758899957112315,
0.005020799469732408,
-0.021401030628345405,
-0.047336783733275295,
0.017456903192646724,
0.24037622617267523,
0.057... | [
0.06266691892673476,
0.024626456408655663,
-0.02117346516715505,
-0.06293611962386854,
0.2767258971655189,
-0.15098939721400872,
-0.13946046038770868,
-0.056706172647462055,
0.005028744726393013,
-0.021128189015486073,
-0.04754087983714893,
0.017901718682442155,
0.24036756292184588,
0.0581... | 0 | 0 | 0.260377 | 0.343231 | 0.259647 | 0.334746 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3288513_Tl1As1Pd1O6 | Tl1 As1 Pd1 O6 | Tl1 As1 Pd1 O6 | P312 | 149 | null | 2025-11-12 03:52:12 | 1,064 | 3.803858 | 3.803247 | 2.972298 | 0.000612 | 0.830949 | 0.83156 | 0.83156 | -48.942367 | 0.280781 | 0.28122 | 0.33787 | -48.943417 | 0.008971 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.14872137861926, 0.0016954199284287, -0.0023080877454221], [-2.574992322109432, 4.457876799713159, 1.68647019856e-05], [-0.0009579715581139, 0.0026525865095769, 4.819910356788738]], "pbc": [true, true, true], "a": 5.14... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.14872137861926, 0.0016954199284287287, -0.002308087745422068], [-2.574992322109432, 4.457876799713159, 1.6864701985557353e-05], [-0.0009579715581138753, 0.002652586509576939, 4.819910356788738]], "pbc": [true, true, t... | 0.299957 | 0.33787 | [
0.0210766740854809,
-0.06848577519585608,
0.006010004309022222,
0.09543453098924298,
-0.09957700257927052,
0.05300585675343401,
-0.0912833748529196,
0.1139462534956221,
0.018192081026637413,
0.052588322441523956,
-0.007893356902506405,
-0.1545261337990073,
-0.08132017448252597,
-0.09226648... | [
0.022258308891848003,
-0.067745637968534,
0.003800423716679096,
0.09494670259972238,
-0.09994985314107813,
0.05453310530909255,
-0.09075077358128937,
0.11369479079194678,
0.017767739669803242,
0.05420528664078438,
-0.007320319087920756,
-0.15616514421279404,
-0.08092741049539899,
-0.092507... | 0 | 0 | 0.203826 | 0.122489 | 0.202513 | 0.11588 | mattergen | mattergen_base |
mtgn_1356967_Ti2O1F6 | Ti2 O1 F6 | Ti4 O2 F12 | C2/m | 12 | -0.000662 | 2025-11-12 04:36:26 | 1,064 | 1.729598 | 1.99154 | 2.131309 | 0.261942 | 0.139769 | 0.401711 | 0.401711 | -60.214879 | 0.003006 | 0.005548 | 0.008797 | -61.669353 | 0.004878 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9209492419088665, -0.0108779884337135, 0.0094742744546225], [-1.937168470556855, 5.100664156336841, -0.54216523926596], [-0.0167901037456678, -0.0852181399875276, 6.311775620589586]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9209492419088665, -0.010877988433713535, 0.009474274454622528], [-1.937168470556855, 5.100664156336841, -0.54216523926596], [-0.016790103745667768, -0.08521813998752764, 6.311775620589586]], "pbc": [true, true, true],... | 0.005784 | 0.008797 | [
-0.05445019235275343,
0.050632016505729474,
-0.014658782685997256,
0.028377261822762782,
0.1256056862812548,
0.0558523419485223,
-0.022274580382376105,
0.06882838266043384,
0.03696806221866797,
-0.028420569524447246,
0.02307631724554124,
0.02263100877036001,
0.11911777048438693,
-0.1014524... | [
-0.05359532155112882,
0.05234192098365598,
-0.014360946855632375,
0.02924224607222262,
0.12528999456610213,
0.05468576033718401,
-0.021272188657965277,
0.06967942789406115,
0.03709894150052389,
-0.027696548954217814,
0.023109456198482457,
0.024049897700032664,
0.11887572738294863,
-0.10164... | 0 | 0 | 0.19506 | -0.053378 | 0.194395 | -0.053039 | mattergen | mattergen_base |
mtgn_3638806_Ta1I1O6 | Ta1 I1 O6 | Ta4 I4 O24 | Fm-3m | 225 | 0.011644 | 2025-11-12 06:21:15 | 1,064 | 2.289167 | 2.289298 | 2.289167 | 0.000131 | 0.000131 | 0 | 0.000131 | -53.038389 | 0.009152 | 0.009151 | 0.009174 | -53.217506 | 0.00201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.696322572948169, -0.0024730505148715, 2.7159859155256814], [1.5662729300405065, 4.428578444505026, 2.713573325424509], [-0.003746000041232, -0.0002100028942566, 5.424654092258089]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.696322572948169, -0.0024730505148715027, 2.7159859155256814], [1.5662729300405065, 4.428578444505026, 2.713573325424509], [-0.0037460000412319603, -0.00021000289425655475, 5.424654092258089]], "pbc": [true, true, true... | 0.009159 | 0.009174 | [
-0.007857672320219588,
-0.0954107055586769,
0.12706722235168863,
-0.007211377273916098,
-0.16109158997893586,
0.06780828094787998,
-0.04376784891779424,
0.12368027980177848,
-0.033148913382321454,
-0.014416465518965752,
-0.05444621793663301,
-0.16177826478524912,
-0.020958319537421898,
-0.... | [
-0.006948959846185512,
-0.09823264123546485,
0.12711634906144806,
-0.007096488495370633,
-0.16054642841288017,
0.06725954797159726,
-0.04502304742903189,
0.1238680898624274,
-0.03258422451211323,
-0.014997670819907275,
-0.055236722090117665,
-0.16404346815677695,
-0.021687022223412844,
-0.... | 0 | 0 | 0.129886 | 0.056583 | 0.132027 | 0.055723 | mattergen | mattergen_base |
mtgn_3656546_Tl2Bi2O6 | Tl2 Bi2 O6 | Tl3 Bi3 O9 | R3m | 160 | 0.003291 | 2025-11-12 03:49:13 | 1,064 | 2.809867 | 2.976244 | 2.805174 | 0.166377 | 0.171069 | 0.004693 | 0.171069 | -50.629473 | 0.038133 | 0.032054 | 0.037466 | -51.37764 | 0.013347 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.940923949784074, 0.0009812893087943, 0.0003582935776347], [-0.0001671926282856, 6.23571685018066, -2.2678695625129115], [0.0008728635422881, 0.0019929322154068, 6.8271432019492915]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.940923949784074, 0.000981289308794341, 0.00035829357763468995], [-0.00016719262828556982, 6.23571685018066, -2.2678695625129115], [0.0008728635422881459, 0.001992932215406823, 6.8271432019492915]], "pbc": [true, true,... | 0.035885 | 0.038133 | [
0.013273568599167673,
-0.0573716792354176,
0.02423508653622752,
-0.05041736738068675,
-0.00529241600070553,
-0.03305455589188604,
-0.2186795088735894,
0.014200628818046065,
-0.002550381761198953,
-0.05208695349783421,
-0.019194851813408083,
-0.2611579013457694,
-0.054265661009721244,
-0.01... | [
0.014393358609853722,
-0.05555154660919143,
0.023854811234129976,
-0.045943040576132944,
-0.009886335952199076,
-0.04148503227512843,
-0.21501636822421225,
0.017236941498124998,
-0.0009139923406099468,
-0.05132818085198718,
-0.0177680272846878,
-0.25766534598414215,
-0.05388090158229404,
-... | 0 | 0 | 0.195075 | 0.372268 | 0.206616 | 0.383944 | mattergen | mattergen_base |
mtgn_2856537_Ti2Mo1O7 | Ti2 Mo1 O7 | Ti4 Mo2 O14 | C2 | 5 | 0.003325 | 2025-11-12 04:37:48 | 1,064 | 2.428568 | 2.638184 | 2.617983 | 0.209616 | 0.0202 | 0.189416 | 0.209616 | -85.570252 | 0.015503 | 0.020336 | 0.020913 | -81.60878 | 0.01097 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8098782237556947, -0.7126122138733277, -0.455038365350253], [-2.833791055088768, 6.307641450233498, -0.1215989727659775], [-0.985354921464891, 0.7569477279899913, 7.274897306207453]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8098782237556947, -0.7126122138733277, -0.45503836535025305], [-2.833791055088768, 6.307641450233498, -0.12159897276597748], [-0.985354921464891, 0.7569477279899913, 7.274897306207453]], "pbc": [true, true, true], "a"... | 0.018917 | 0.020913 | [
-0.011321933456586483,
0.043818076073479054,
0.01679106631974465,
-0.06369581414236494,
-0.03232102088777565,
0.002182624924313231,
-0.06507895784296489,
0.06859269546503283,
0.008845690884008963,
0.0032497322067432583,
-0.003472238265574095,
-0.12508403965108134,
0.07897294441635684,
-0.0... | [
-0.010763244030100316,
0.04331721419132652,
0.016628022576314915,
-0.06352397571570652,
-0.033418231986650504,
0.0020966469207193777,
-0.06458596302814847,
0.06967274802977641,
0.010045284347538248,
0.004366853983143631,
-0.0038637592535614705,
-0.1275839260389381,
0.07783478581087708,
-0.... | 0 | 0 | 0.104653 | 0.039591 | 0.103195 | 0.038758 | mattergen | mattergen_base |
mtgn_3427901_Ta2Pb1O6 | Ta2 Pb1 O6 | Ta2 Pb1 O6 | P-31m | 162 | 0.000617 | 2025-11-12 06:45:17 | 1,064 | 2.300315 | 2.355237 | 2.354919 | 0.054922 | 0.000318 | 0.054604 | 0.054922 | -79.859336 | 0.006847 | 0.006432 | 0.006433 | -79.944878 | 0.003703 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.359891908124142, -0.0063590059450172, -5.54601258453e-05], [-0.0002233939330071, 4.653881877359998, -2.691766883391724], [-0.0025556474777062, 3.70652556162e-05, 5.375209777812786]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.359891908124142, -0.006359005945017234, -5.546012584532203e-05], [-0.00022339393300707753, 4.653881877359998, -2.691766883391724], [-0.0025556474777061514, 3.706525561622586e-05, 5.375209777812786]], "pbc": [true, tru... | 0.006571 | 0.006847 | [
-0.028706629665587513,
0.08455144890792027,
-0.05021669201095251,
-0.11796947060716417,
0.05286708714014668,
0.029787337835371724,
-0.09733505493360428,
0.07323119163515523,
-0.04736767495010745,
-0.04452251025874707,
0.0267896921081186,
-0.06844975480783397,
0.06269212533577041,
-0.008764... | [
-0.028881514272564593,
0.08456476241884879,
-0.05011820693873312,
-0.11818277251906083,
0.05311036774351244,
0.029606044978485718,
-0.09759280989711175,
0.07328389831968558,
-0.04761975613373029,
-0.04500805033234186,
0.02634974711000377,
-0.06842816285766144,
0.06284930699452922,
-0.00844... | 0 | 0 | 0.099731 | 0.015125 | 0.101504 | 0.014859 | mattergen | mattergen_base |
mtgn_1274930_Y2In1F7 | Y2 In1 F7 | Y4 In2 F14 | Cmmm | 65 | 0.001189 | 2025-11-12 02:56:13 | 1,064 | 1.631963 | 1.637805 | 1.643838 | 0.005842 | 0.006034 | 0.011875 | 0.011875 | -64.496573 | 0.001838 | 0.002015 | 0.002038 | -64.963364 | 0.008369 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.410326720355385, -0.0091351620681965, 0.0052102045403373], [0.0164641110853441, 6.048547201272681, -3.0075886794274833], [-0.0105812557429889, -0.0086799206632449, 6.752177291836238]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.410326720355385, -0.009135162068196522, 0.005210204540337293], [0.016464111085344076, 6.048547201272681, -3.0075886794274833], [-0.010581255742988871, -0.008679920663244895, 6.752177291836238]], "pbc": [true, true, tr... | 0.001964 | 0.002038 | [
-0.04220617724220708,
-0.016823792369761413,
0.04712841852147385,
-0.03717113886762584,
0.13038362706819195,
0.03762680948787989,
-0.03759535125735338,
-0.0003868657216285265,
0.017524167524022156,
-0.08105247288249358,
0.0018183451002229526,
0.010555851493377549,
0.14653616834309513,
-0.1... | [
-0.042826926036616524,
-0.01680647322694647,
0.047062166478363504,
-0.036956222852700386,
0.13054629784007213,
0.037612273392159286,
-0.037309341422648024,
-0.0009574935470075846,
0.018019424786559747,
-0.08109202650401535,
0.0016833548250031847,
0.010937822657655617,
0.14649760972510936,
... | 0 | 0 | 0.214418 | 0.016071 | 0.214903 | 0.015707 | mattergen | mattergen_base |
mtgn_1280990_Ta1W1O4F2 | Ta1 W1 O4 F2 | Ta2 W2 O8 F4 | Imm2 | 44 | null | 2025-11-12 05:01:05 | 1,064 | 1.50317 | 1.595694 | 0.42429 | 0.092524 | 1.171404 | 1.07888 | 1.171404 | -69.102316 | 0.199046 | 0.149465 | 1.154046 | -63.471985 | 0.023803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.810397675595384, 0.0088954428048327, -2.840027115082623], [-1.3977245464923678, 4.598814618258074, -2.8439771092869726], [-0.0043654979465853, 0.0005062291024984, 5.68497156068202]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.810397675595384, 0.008895442804832721, -2.840027115082623], [-1.3977245464923678, 4.598814618258074, -2.8439771092869726], [-0.00436549794658529, 0.0005062291024983716, 5.68497156068202]], "pbc": [true, true, true], "... | 0.500852 | 1.154046 | [
-0.01836025645579172,
0.07344953816893558,
0.017723901204957038,
-0.057377463425589685,
0.0014169616900726323,
0.042162914942354905,
-0.03991769414794526,
0.056478109930435186,
-0.03170860503348602,
-0.04985411097741392,
-0.0364289154942717,
-0.08949541769824157,
0.11026676644254525,
-0.04... | [
-0.015882758153492247,
0.07104130365190861,
0.017618687669654687,
-0.06550731967372321,
0.004724050552940673,
0.04149518660213066,
-0.041460224054997774,
0.055966347533112026,
-0.03768477722802269,
-0.04552315102272472,
-0.04101308080674364,
-0.09667887718609405,
0.11684811471517514,
-0.03... | 0 | 0 | 0.285523 | -0.003576 | 0.280039 | -0.012074 | mattergen | mattergen_base |
mtgn_3547215_Ti1Ag2F6 | Ti1 Ag2 F6 | Ti1 Ag2 F6 | P-31m | 162 | 0.000182 | 2025-11-12 04:34:39 | 1,064 | 1.933254 | 1.936508 | 1.93674 | 0.003254 | 0.000232 | 0.003486 | 0.003486 | -44.887135 | 0.008431 | 0.007849 | 0.007848 | -46.122089 | 0.001517 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.978967413519544, -0.0022556255429135, -0.0083677423056553], [0.0087118617696996, 4.879879844810635, 2.8180080506095657], [0.0087795788001764, -0.0004295447948329, 5.634913781508746]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.978967413519544, -0.0022556255429134688, -0.008367742305655325], [0.008711861769699606, 4.879879844810635, 2.8180080506095657], [0.008779578800176433, -0.00042954479483289185, 5.634913781508746]], "pbc": [true, true, ... | 0.008043 | 0.008431 | [
-0.042417737103648614,
0.05187182330196754,
0.04414403888029383,
-0.018189191710601595,
0.08737474467724889,
0.0632528261138153,
-0.05474315071559406,
0.0013792129022828195,
0.02749244940844578,
-0.03293492737492063,
-0.0190460915442755,
-0.0406441482371002,
0.027228673740387257,
-0.083861... | [
-0.041684342262071995,
0.051403417210694524,
0.044244470936234785,
-0.018118329545776683,
0.08672082520224916,
0.06289630100518313,
-0.055024518085916324,
0.0015774950533727534,
0.027554576077967297,
-0.03322002316461628,
-0.019087882415834898,
-0.04093505037109234,
0.026595363265231972,
-... | 0 | 0 | 0.11994 | -0.018786 | 0.120048 | -0.019776 | mattergen | mattergen_base |
mtgn_3515837_Y1Ag1Pb1F6 | Y1 Ag1 Pb1 F6 | Y1 Ag1 Pb1 F6 | P3 | 143 | 0.000673 | 2025-11-12 02:33:06 | 1,064 | 1.83385 | 1.819452 | 1.819507 | 0.014398 | 0.000055 | 0.014343 | 0.014398 | -49.313731 | 0.002427 | 0.002391 | 0.002391 | -49.860802 | 0.055005 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6875813403231352, -0.0049126794587591, 0.0015800239467725], [0.0095003438866114, 5.555912385543062, -3.19210581868593], [0.0005844679477629, -0.0050509061421379, 6.408389253891698]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6875813403231352, -0.004912679458759118, 0.0015800239467725268], [0.009500343886611418, 5.555912385543062, -3.19210581868593], [0.0005844679477628606, -0.005050906142137941, 6.408389253891698]], "pbc": [true, true, tr... | 0.002403 | 0.002427 | [
-0.02077111107134529,
-0.009250973014188415,
0.03669214349146263,
-0.014476971393592636,
0.0970084822883493,
0.052973489593266185,
-0.11891750715254812,
-0.014783566483330497,
0.015049876925696056,
-0.06519716193910204,
-0.004522904733618865,
-0.08017618086700426,
0.1042551726500121,
-0.08... | [
-0.02047589104906738,
-0.009084328561851568,
0.03580570408548262,
-0.014496275491913383,
0.09709145752407984,
0.05345551196316392,
-0.1193587420123956,
-0.014287366561385425,
0.015565216523720901,
-0.06545814554394899,
-0.004865137518662677,
-0.07943779472040956,
0.1032505806717299,
-0.085... | 0 | 0 | 0.066973 | 0.1009 | 0.065278 | 0.107165 | mattergen | mattergen_base |
mtgn_1305530_Y2Pb2O4F2 | Y2 Pb2 O4 F2 | Y2 Pb2 O4 F2 | P2_1/m | 11 | 0.003297 | 2025-11-12 01:39:15 | 1,064 | 2.179116 | 2.12362 | 2.1146 | 0.055496 | 0.00902 | 0.064516 | 0.064516 | -71.29438 | 0.006838 | 0.00784 | 0.005604 | -71.27372 | 0.00733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.737319128540329, -0.0003398488636106, -0.0005883453295549], [-0.0001959816012459, 5.730077142676632, -1.428075165739133], [0.0016748770805554, -0.0814892135435021, 8.57354548214436]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.737319128540329, -0.00033984886361056226, -0.0005883453295549253], [-0.00019598160124594037, 5.730077142676632, -1.428075165739133], [0.0016748770805554275, -0.08148921354350208, 8.57354548214436]], "pbc": [true, true... | 0.006761 | 0.00784 | [
-0.03753626084559145,
-0.015431170405146369,
-0.004470020944822749,
-0.07287149482082536,
0.06949706260938611,
0.0003047517623620072,
-0.12652878668931428,
0.006529137783371136,
-0.023118777006657404,
-0.07271736223328165,
-0.0011128929067758253,
-0.10176561645004101,
0.1338737343833957,
-... | [
-0.03833457977490325,
-0.015078655541699033,
-0.0044386346748854135,
-0.07283480663102519,
0.06991850819952208,
0.0005868870259587878,
-0.1269516181089377,
0.005632553242939109,
-0.02282985069558304,
-0.07220435120295096,
-0.0011558033986005544,
-0.10131186535881528,
0.1330999677063635,
-0... | 0 | 0 | 0.015489 | 0.015102 | 0.014841 | 0.013132 | mattergen | mattergen_base |
mtgn_3584011_Tb1Al1W1O6 | Tb1 Al1 W1 O6 | Tb1 Al1 W1 O6 | P312 | 149 | 0.000197 | 2025-11-12 05:56:25 | 1,064 | 2.548044 | 2.511725 | 2.541201 | 0.03632 | 0.029477 | 0.006843 | 0.03632 | -82.494408 | 0.243579 | 0.129075 | 0.17293 | -70.259598 | 0.006756 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.932280313447348, -0.0076090082717653, 0.000649895608017], [0.004521244696147, 4.400465196196607, -2.5425601054665092], [-0.0020069699764272, -1.2730537741e-05, 5.081862195739573]], "pbc": [true, true, true], "a": 4.93... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.932280313447348, -0.007609008271765316, 0.0006498956080169923], [0.004521244696146961, 4.400465196196607, -2.5425601054665092], [-0.0020069699764272237, -1.2730537740954452e-05, 5.081862195739573]], "pbc": [true, true... | 0.181861 | 0.243579 | [
0.020593639559020386,
0.06588281441544336,
-0.002401413146291174,
-0.014073279922446816,
0.0519971688421136,
0.020660790820034795,
-0.110935352132523,
0.05638362927251296,
-0.007969593010416115,
0.005643545860089644,
0.01925836714854141,
-0.09891606133921363,
0.10622313342657305,
-0.003702... | [
0.016899388495868924,
0.06644845372683784,
0.0005193527012895596,
-0.015982748736664602,
0.05343869042281531,
0.021480269963474907,
-0.11022746791293386,
0.05553593189067756,
-0.009122055834087777,
0.005959964941067177,
0.01974467027881234,
-0.10387859830579754,
0.10750848673632,
-0.002762... | 0 | 0 | 0.069425 | 0.041952 | 0.065003 | 0.040135 | mattergen | mattergen_base |
mtgn_3332401_Zn2Si1O4 | Zn2 Si1 O4 | Zn4 Si2 O8 | I-42m | 121 | 0.00257 | 2025-11-12 01:23:29 | 1,064 | 1.838996 | 1.835703 | 1.830193 | 0.003293 | 0.00551 | 0.008803 | 0.008803 | -41.595053 | 0.002664 | 0.002669 | 0.002677 | -41.942577 | 0.001904 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.298755352391133, 0.1012345747561887, -2.8663743645072954], [-1.1742997846407623, 4.1369428530996615, -2.8629020195446317], [-0.0765639621006593, -0.1058684631225538, 5.165547214538186]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.298755352391133, 0.10123457475618873, -2.8663743645072954], [-1.1742997846407623, 4.1369428530996615, -2.8629020195446317], [-0.0765639621006593, -0.10586846312255377, 5.165547214538186]], "pbc": [true, true, true], "... | 0.00267 | 0.002677 | [
-0.045116690741475375,
0.05889964088548148,
-0.03131883975675717,
-0.07894781645880562,
0.09037433944288205,
0.08087047071762139,
-0.08377500620353244,
0.01280813577564241,
-0.03921574607477978,
0.01449942375153931,
0.03595686117041356,
-0.017888283133044174,
0.025328268685203176,
-0.08251... | [
-0.044771648968661,
0.0587656684757661,
-0.03150983253440937,
-0.07879067907886912,
0.09015271900410375,
0.08072287315120966,
-0.08378466008737706,
0.013094592798267876,
-0.03931874146978923,
0.014760724037944975,
0.03589629349676741,
-0.01810418795433604,
0.025076219449124693,
-0.08244824... | 0 | 0 | 0.05463 | 0.010893 | 0.054534 | 0.010978 | mattergen | mattergen_base |
mtgn_1280461_Tl2Ga2O6 | Tl2 Ga2 O6 | Tl2 Ga2 O6 | P2_1/m | 11 | 0.004336 | 2025-11-12 03:49:02 | 1,064 | 2.765186 | 2.53665 | 2.338297 | 0.228536 | 0.198353 | 0.426889 | 0.426889 | -52.124337 | 0.107479 | 0.183825 | 0.194244 | -52.741825 | 0.027771 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4987399781705926, -0.0050466572723374, 0.0037282347365372], [0.0107665638579034, 5.298958847328134, -1.6564880648510962], [-0.0106776499162524, 0.0104981003452868, 8.024134091191955]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4987399781705926, -0.005046657272337412, 0.003728234736537236], [0.010766563857903396, 5.298958847328134, -1.6564880648510962], [-0.010677649916252429, 0.010498100345286808, 8.024134091191955]], "pbc": [true, true, tr... | 0.161849 | 0.194244 | [
-0.042042550161852946,
-0.011851457902572821,
0.021036230390210374,
-0.04501974935151637,
-0.06401164820316543,
-0.02526749058161648,
-0.1163167877075636,
0.0021733766625755073,
-0.01911913356846689,
0.01841891550347653,
-0.024764417432466705,
-0.14325559039800126,
-0.019475175080531086,
-... | [
-0.04340910031264465,
-0.010873881759807667,
0.019386347222446084,
-0.043103569178369695,
-0.06550068731117595,
-0.029498870837328252,
-0.113874346689843,
0.007583532964728135,
-0.018381853943439615,
0.01907403421114383,
-0.024979774350592454,
-0.13987792756363424,
-0.023311136522223462,
-... | 0 | 0 | 0.127055 | 0.260871 | 0.13049 | 0.246053 | mattergen | mattergen_base |
mtgn_3640420_Sr1P1H3O5 | Sr1 P1 H3 O5 | Sr1 P1 H3 O5 | P1 | 1 | 0.006981 | 2025-11-12 07:49:51 | 1,064 | 1.594146 | 1.598656 | 1.566589 | 0.00451 | 0.032067 | 0.027557 | 0.032067 | -61.356497 | 0.000941 | 0.000938 | 0.000862 | -61.438637 | 0.0049 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.187093690235088, -0.0141518446523168, 0.7928197369981883], [1.0962164959677785, 5.085783812942953, 0.4933639498090818], [0.0089867604642065, -0.014702171737851, 6.150289818814589]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.187093690235088, -0.014151844652316763, 0.7928197369981883], [1.0962164959677785, 5.085783812942953, 0.4933639498090818], [0.008986760464206524, -0.01470217173785102, 6.150289818814589]], "pbc": [true, true, true], "a... | 0.000914 | 0.000941 | [
-0.03558480851658598,
-0.02863414566033188,
0.0027126539646716583,
-0.05220858412768734,
0.03395748774093717,
0.04846385295247302,
-0.07322621905053076,
0.05926505157066799,
0.03721793995637536,
0.06285623953213042,
0.015257932933452827,
-0.03460589755003447,
0.07760212822190478,
-0.084597... | [
-0.03547573795079075,
-0.028752360672458798,
0.0029306333308516605,
-0.05160621809926243,
0.03413346311565005,
0.04872978549053467,
-0.07331128299697441,
0.059323050714173264,
0.03716746787697326,
0.06260530130657552,
0.015723454695618855,
-0.03485033941402399,
0.07778127616826544,
-0.0845... | 0 | 0 | 0.046911 | 0.006251 | 0.04752 | 0.006443 | mattergen | mattergen_base |
mtgn_673662_Ta1H1W1O6 | Ta1 H1 W1 O6 | Ta1 H1 W1 O6 | Pm | 6 | null | 2025-11-12 06:24:11 | 1,064 | 2.790495 | 2.422009 | 2.46634 | 0.368486 | 0.044331 | 0.324155 | 0.368486 | -77.662999 | 0.021537 | 0.011334 | 0.011637 | -71.477264 | 0.011619 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.864042511403373, -0.0003809238064131, 0.0007814268229506], [0.0017029626844811, 5.48440184494973, -0.172168097071862], [-0.0014340562497849, 0.0099111290004069, 5.529558606716985]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.864042511403373, -0.0003809238064130663, 0.0007814268229505967], [0.0017029626844810514, 5.48440184494973, -0.17216809707186204], [-0.0014340562497849494, 0.009911129000406868, 5.529558606716985]], "pbc": [true, true,... | 0.014836 | 0.021537 | [
0.008933694580215638,
0.027807996798542695,
0.014111816663767115,
-0.028173172365361772,
-0.04834181285620429,
0.015164943995838068,
-0.048390857061585524,
0.09670113406067199,
-0.003754660394244528,
0.022428549353888695,
-0.04590383766363133,
-0.1263406438885489,
0.0744508180967634,
-0.03... | [
0.00746838626545412,
0.025178144650979863,
0.013390597353613512,
-0.028785387522902075,
-0.04790461786132687,
0.01862699156907157,
-0.04999958530421565,
0.09606437351224965,
-0.0038128307351998534,
0.022049572678030857,
-0.0454027008936361,
-0.1289665141894685,
0.07277651443712266,
-0.0339... | 0 | 0 | 0.097861 | 0.016175 | 0.104183 | 0.010846 | mattergen | mattergen_base |
mtgn_3690169_Sr1Nd1Mg1Sb1O6 | Sr1 Nd1 Mg1 Sb1 O6 | Sr2 Nd2 Mg2 Sb2 O12 | Cm | 8 | -0.000004 | 2025-11-12 08:59:50 | 1,064 | 2.11234 | 2.125342 | 2.180584 | 0.013002 | 0.055242 | 0.068244 | 0.068244 | -69.793383 | 0.013445 | 0.01668 | 0.012084 | -67.635994 | 0.008523 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.66189493018644, -0.0006531711776673, -0.0031861723407664], [-2.833254904237296, 4.010534007641829, -2.849412245950419], [0.0016333686363719, -0.0035786561832483, 5.6917190561445885]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.66189493018644, -0.000653171177667272, -0.003186172340766368], [-2.833254904237296, 4.010534007641829, -2.849412245950419], [0.0016333686363719185, -0.003578656183248344, 5.6917190561445885]], "pbc": [true, true, true... | 0.014069 | 0.01668 | [
-0.012570078297871795,
0.003879509822954732,
-0.003369677516334353,
-0.06711953587705881,
0.10804173589040023,
-0.014280786233869133,
-0.0937292077977841,
0.05643675746160755,
-0.07109076754401635,
-0.03881304490338176,
0.012989293646382249,
-0.09145433451804026,
0.1386685654718562,
-0.020... | [
-0.013157443248824535,
0.003904521940811964,
-0.0028848951985298078,
-0.06753071312398572,
0.10707261616203378,
-0.013601038564387723,
-0.0947571810528621,
0.05508964508346257,
-0.07019634464296345,
-0.03923807425818211,
0.012499324667760148,
-0.09058435278984314,
0.1364063447156159,
-0.01... | 0 | 0 | 0.050479 | -0.048091 | 0.049542 | -0.046522 | mattergen | mattergen_base |
mtgn_797549_W1F6 | W1 F6 | W2 F12 | C2/m | 12 | 0.00015 | 2025-11-12 03:15:45 | 1,064 | 1.661266 | 1.663342 | 1.663462 | 0.002075 | 0.00012 | 0.002196 | 0.002196 | -42.451866 | 0.002408 | 0.002435 | 0.002435 | -36.901787 | 0.006719 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.271908184391787, -0.0013751831425162, -0.9975937582815595], [-1.4993038809787276, 4.421225189534976, -2.5587653087564335], [-0.0025007895776363, 0.0008123296183246, 5.324671099007581]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.271908184391787, -0.0013751831425162214, -0.9975937582815595], [-1.4993038809787276, 4.421225189534976, -2.5587653087564335], [-0.0025007895776363496, 0.0008123296183245521, 5.324671099007581]], "pbc": [true, true, tr... | 0.002426 | 0.002435 | [
-0.047834876562170295,
0.040669189751815125,
0.04455022385647594,
0.05073757315573293,
-0.006080032126933278,
0.03935536851458471,
-0.026801501332246045,
0.09425816684113798,
0.0306565980519789,
-0.016114376758062626,
-0.07303254963297921,
0.013160282379577077,
0.04141757717351018,
-0.1150... | [
-0.05566087224794657,
0.04453379333801886,
0.04879619282195636,
0.045568145342709664,
-0.001635293463201495,
0.04254592972438759,
-0.02658666917030597,
0.08869477659213586,
0.028895073677655793,
-0.017663948031097877,
-0.07504607391279164,
0.004626239496399321,
0.048259021268881486,
-0.114... | 0 | 0 | 0.258984 | -0.047405 | 0.265 | -0.042569 | mattergen | mattergen_base |
mtgn_3454709_Tl2Sb2O4 | Tl2 Sb2 O4 | Tl4 Sb4 O8 | Imma | 74 | -0.003542 | 2025-11-12 03:44:48 | 1,064 | 2.236467 | 2.22272 | 2.18598 | 0.013747 | 0.03674 | 0.050487 | 0.050487 | -41.637272 | 0.009189 | 0.00911 | 0.010339 | -41.775108 | 0.007091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0495834387140155, 0.0024846433827802, -2.2186182702915658], [-1.1532629770140885, 5.261699329400948, -2.6361815766686827], [0.1884402616958807, 0.2692945569226193, 7.2887903325293255]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0495834387140155, 0.0024846433827801963, -2.2186182702915658], [-1.1532629770140885, 5.261699329400948, -2.6361815766686827], [0.18844026169588074, 0.26929455692261933, 7.2887903325293255]], "pbc": [true, true, true],... | 0.009546 | 0.010339 | [
0.034115184628565456,
-0.005123395580050625,
0.07357767667066861,
-0.15346150116435298,
0.08373654371402303,
-0.03759261591135529,
-0.12631239775718806,
-0.016492576803855106,
-0.05135405099346899,
-0.06779482280239552,
-0.020687440258408397,
-0.21145188752009667,
0.004549185227300724,
-0.... | [
0.034393735463109906,
-0.00462924120971531,
0.07350207173219414,
-0.15277423838622525,
0.08289361526892094,
-0.038696393210953334,
-0.12493753479436144,
-0.014211249172274495,
-0.049299264649377686,
-0.06698890176390465,
-0.02128125103426795,
-0.2111312244197728,
0.0036896712540158347,
-0.... | 0 | 0 | 0.044809 | -0.012784 | 0.039625 | -0.018031 | mattergen | mattergen_base |
mtgn_1394242_Ta2In2O6 | Ta2 In2 O6 | Ta4 In4 O12 | C2/m | 12 | 0.005105 | 2025-11-12 06:06:53 | 1,064 | 2.34318 | 2.367836 | 2.377401 | 0.024656 | 0.009565 | 0.034221 | 0.034221 | -80.802999 | 0.013934 | 0.012121 | 0.01163 | -81.068382 | 0.008636 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8694276535798005, 0.0076806957825115, -0.0058393529580841], [-1.9445486153692881, 5.042212574278818, -0.0007038941055218], [0.0055364228204242, 0.0140105062650969, 9.640575406189072]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8694276535798005, 0.00768069578251148, -0.005839352958084059], [-1.9445486153692881, 5.042212574278818, -0.0007038941055218472], [0.005536422820424218, 0.014010506265096867, 9.640575406189072]], "pbc": [true, true, tr... | 0.012562 | 0.013934 | [
-0.012841750304985222,
0.08010619362034042,
-0.016845820926047004,
-0.1290592448681845,
0.09036358857652158,
0.03981681748314385,
-0.058092422392086306,
0.019960821521104018,
-0.029997019242248013,
-0.041973342859075315,
0.012890051341093074,
-0.12241379879684422,
0.06607222210697686,
-0.0... | [
-0.013597737660759248,
0.08034350258963349,
-0.016851481810884705,
-0.12808640931812032,
0.08896331326733234,
0.038661591456710775,
-0.056966940543942066,
0.020555844442205793,
-0.02927463377282457,
-0.04038776431039448,
0.012755595397334063,
-0.12318928471976671,
0.06461638757982319,
-0.0... | 0 | 0 | 0.186071 | -0.031174 | 0.184378 | -0.034247 | mattergen | mattergen_base |
mtgn_3375752_Sr1Tl2Te1O6 | Sr1 Tl2 Te1 O6 | Sr3 Tl6 Te3 O18 | R3 | 146 | 0.001659 | 2025-11-12 07:16:45 | 1,064 | 2.474918 | 2.479683 | 2.440955 | 0.004765 | 0.038729 | 0.033964 | 0.038729 | -52.381608 | 0.028647 | 0.02702 | 0.036871 | -52.640404 | 0.019097 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.223130328172563, -0.0074849940508085, 2.552457037667059], [1.9983524212491952, 4.827731990625063, 2.548962868513383], [-0.026047025653044, -0.0138983634114233, 6.672218562555682]], "pbc": [true, true, true], "a": 5.81... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.223130328172563, -0.007484994050808475, 2.552457037667059], [1.9983524212491952, 4.827731990625063, 2.548962868513383], [-0.026047025653043985, -0.013898363411423286, 6.672218562555682]], "pbc": [true, true, true], "a... | 0.030846 | 0.036871 | [
-0.04245764044693596,
-0.06983735303954512,
0.06490725658944847,
-0.10771579148653576,
-0.037516074034416445,
0.024529748610063948,
-0.09167360910393402,
-0.026117699486494193,
-0.04936211815587484,
-0.0029804515853398108,
-0.011400975877244444,
-0.21546402468712672,
-0.03488080325843681,
... | [
-0.043423360391018906,
-0.07132576912486463,
0.06354159740595271,
-0.10770314801519232,
-0.04082385164545853,
0.021710115683523778,
-0.0904662530364773,
-0.0202556776339627,
-0.04874703970197662,
-0.002370635336724267,
-0.011588366301811438,
-0.212313427358595,
-0.038835755588866885,
-0.04... | 0 | 0 | 0.10088 | 0.056034 | 0.105924 | 0.077808 | mattergen | mattergen_base |
mtgn_2868491_Sr2Ti2O6 | Sr2 Ti2 O6 | Sr2 Ti2 O6 | P4/mbm | 127 | 0.000149 | 2025-11-12 07:16:49 | 1,064 | 2.728556 | 2.72627 | 2.726105 | 0.002286 | 0.000165 | 0.002451 | 0.002451 | -79.360185 | 0.020487 | 0.021201 | 0.021202 | -80.214569 | 0.001338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.949140952334506, 0.0001066863218374, -0.0005320821809211], [-8.18645564362e-05, 5.571117513281271, -0.0009547559825837], [0.0005591823953948, 0.0009394867070994, 5.570886097563461]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.949140952334506, 0.00010668632183735051, -0.0005320821809211246], [-8.18645564362368e-05, 5.571117513281271, -0.0009547559825836872], [0.0005591823953948147, 0.0009394867070994071, 5.570886097563461]], "pbc": [true, t... | 0.020964 | 0.021202 | [
-0.06852727879820039,
0.07253258158907151,
-0.053577883765398425,
-0.08814460680730862,
0.08985009567410211,
-0.012991304783342896,
-0.06519960860538428,
0.026558007748641543,
-0.04559038995466233,
0.00733222127797147,
0.021264368687034442,
-0.06937647943409528,
0.1396106742424678,
-0.0237... | [
-0.06852001763982223,
0.07254040044533086,
-0.05357373037646346,
-0.08813952208028794,
0.08982970888848488,
-0.013002174437531485,
-0.06519395506446973,
0.026565549149477573,
-0.045587113293785564,
0.007333394645360525,
0.021263680368369682,
-0.0693700956701518,
0.13961724169918538,
-0.023... | 0 | 0 | 0.113638 | 0.003358 | 0.113645 | 0.003375 | mattergen | mattergen_base |
mtgn_3531289_Sr1Nd1Mg1Nb1O6 | Sr1 Nd1 Mg1 Nb1 O6 | Sr1 Nd1 Mg1 Nb1 O6 | P4mm | 99 | null | 2025-11-12 09:33:44 | 1,064 | 2.23858 | 2.202487 | 2.407027 | 0.036093 | 0.20454 | 0.168447 | 0.20454 | -79.609334 | 0.037948 | 0.045244 | 0.024034 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.014026880888627, -0.0025037937689268, 0.0006571506700973], [0.0024974839351869, 4.014383723335225, 0.0003572043994716], [-0.0002728539199314, -0.000839529309833, 8.287736654768088]], "pbc": [true, true, true], "a": 4.... | null | 0.035742 | 0.045244 | null | [
-0.04904837316438789,
0.02511383020918311,
-0.026319373743634578,
-0.09496575883315238,
0.10040443952391445,
-0.05033608578730642,
-0.07074842423200091,
0.03833628871049446,
-0.028570491993522074,
-0.020638174140044537,
0.012525521666495478,
-0.08906729841718428,
0.13743715290598732,
-0.00... | null | 0 | null | null | 0.056091 | -0.04099 | mattergen | mattergen_base |
mtgn_1278333_Sr1La1Mg1Sb1O6 | Sr1 La1 Mg1 Sb1 O6 | Sr2 La2 Mg2 Sb2 O12 | Cm | 8 | 0.000517 | 2025-11-12 08:28:09 | 1,064 | 2.074804 | 2.097549 | 2.074177 | 0.022745 | 0.023372 | 0.000627 | 0.023372 | -67.984515 | 0.003374 | 0.003433 | 0.003327 | -68.122955 | 0.002477 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.929607047477266, 0.0029126053425611, 2.8269846572202155], [3.264544237330818, 4.6537928373101725, 0.007938070651443], [0.0082143053708451, 0.002494580190056, 5.6956919644248885]], "pbc": [true, true, true], "a": 5.682... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.929607047477266, 0.002912605342561133, 2.8269846572202155], [3.264544237330818, 4.6537928373101725, 0.007938070651443018], [0.008214305370845132, 0.002494580190056, 5.6956919644248885]], "pbc": [true, true, true], "a"... | 0.003378 | 0.003433 | [
-0.007880111064606716,
0.01642697168786104,
0.003676136175445177,
-0.05659789650024892,
0.10056276247931173,
-0.0038474650955902688,
-0.09767849571347106,
0.06521018268188504,
-0.07324378724524393,
-0.038666099155410825,
-0.0021388213381016,
-0.09664200037756618,
0.12369804077688056,
-0.02... | [
-0.007778521163295843,
0.01629259563676419,
0.003298669620871822,
-0.05648292204030849,
0.09986036492189813,
-0.0040114581385756075,
-0.09801019002807562,
0.06514763061068969,
-0.07279882213872904,
-0.03856941588121195,
-0.002204930287836659,
-0.09623695589453017,
0.1229696188417974,
-0.02... | 0 | 0 | 0.061039 | -0.033387 | 0.060609 | -0.033163 | mattergen | mattergen_base |
mtgn_683327_Sr1Mg1Te1Pb1O6 | Sr1 Mg1 Te1 Pb1 O6 | Sr4 Mg4 Te4 Pb4 O24 | F-43m | 216 | null | 2025-11-12 07:56:09 | 1,064 | 2.238041 | 2.238086 | 2.237773 | 0.000045 | 0.000313 | 0.000268 | 0.000313 | -58.444905 | 0.005407 | 0.005406 | 0.005385 | -58.505882 | 0.000792 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.926088428840284, -0.006253147672685, 2.849126561159699], [1.6442286876760703, 4.643918254764767, 2.848899417714541], [-0.0054013888964083, -0.0029679046379109, 5.69124930810067]], "pbc": [true, true, true], "a": 5.690... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.926088428840284, -0.006253147672685001, 2.849126561159699], [1.6442286876760703, 4.643918254764767, 2.848899417714541], [-0.005401388896408333, -0.002967904637910852, 5.69124930810067]], "pbc": [true, true, true], "a"... | 0.005399 | 0.005407 | [
-0.029064125093843745,
-0.008458664241156934,
0.0027023711917090144,
-0.0822613277910336,
0.046269541933575686,
0.067265160130056,
-0.11980466007849673,
-0.026046222979082045,
-0.07235891990587648,
-0.030039024125918468,
0.010913365492108595,
-0.1864508112875573,
0.03717867757007766,
-0.04... | [
-0.028717252139210985,
-0.008427162165096487,
0.002322230267001975,
-0.08210061804611593,
0.04614339560706517,
0.06713659281698,
-0.11980872233067943,
-0.0258061826503214,
-0.07209384587490705,
-0.0297331365149317,
0.011226382390433175,
-0.1859940163974648,
0.03683533144820002,
-0.04117319... | 0 | 0 | 0.043673 | 0.010945 | 0.043365 | 0.013092 | mattergen | mattergen_base |
mtgn_3669728_Sr2Tl2F6 | Sr2 Tl2 F6 | Sr2 Tl2 F6 | P2_1/m | 11 | 0.004538 | 2025-11-12 07:15:37 | 1,064 | 1.719625 | 1.72459 | 1.656594 | 0.004965 | 0.067995 | 0.063031 | 0.067995 | -48.96126 | 0.003053 | 0.003073 | 0.002083 | -49.580841 | 0.005701 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9540160074959596, 0.0023407606905002, -0.0091138494648051], [-0.0074989642327638, 6.551649615608483, -1.3505310659824792], [0.0159053616970378, 0.1180555670457945, 8.091523835663969]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9540160074959596, 0.002340760690500236, -0.00911384946480514], [-0.007498964232763838, 6.551649615608483, -1.3505310659824792], [0.015905361697037802, 0.11805556704579447, 8.091523835663969]], "pbc": [true, true, true... | 0.002736 | 0.003073 | [
-0.06632927626314544,
-0.028088890751182705,
0.06223665495527577,
-0.10678153889242345,
0.04219796402180718,
-0.05447555385078097,
-0.05462976762956069,
-0.003052961132207416,
-0.02590396565074966,
-0.058168127820977855,
-0.025373382861061878,
-0.04444472079255838,
0.06588405197303321,
-0.... | [
-0.0663011430952871,
-0.028256276430411086,
0.06242114509964612,
-0.10696248341362642,
0.042484492683013284,
-0.0541032881847812,
-0.05446306867179231,
-0.003190663442995509,
-0.026120267193773583,
-0.05845346550876599,
-0.0252719929694948,
-0.04454709990541045,
0.06627687804396926,
-0.103... | 0 | 0 | 0.116728 | -0.107682 | 0.117134 | -0.107763 | mattergen | mattergen_base |
mtgn_3544315_Ta1Ga1F6 | Ta1 Ga1 F6 | Ta1 Ga1 F6 | P312 | 149 | 0.000158 | 2025-11-12 06:28:13 | 1,064 | 1.627914 | 1.627976 | 1.649274 | 0.000061 | 0.021298 | 0.02136 | 0.02136 | -48.688641 | 0.00215 | 0.002181 | 0.002274 | -49.237003 | 0.005155 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.636758856654522, -0.0043866811421394, 0.0079411991731086], [-2.814079415115497, 4.890548768501413, 0.0089457712265832], [-0.0038645348188508, -0.012281067453474, 5.610449958568779]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.636758856654522, -0.004386681142139351, 0.007941199173108648], [-2.814079415115497, 4.890548768501413, 0.008945771226583191], [-0.003864534818850803, -0.012281067453473953, 5.610449958568779]], "pbc": [true, true, tru... | 0.002201 | 0.002274 | [
-0.08192965274313385,
0.05731536418572088,
0.018738906389424125,
-0.05280141482370288,
0.0934443882035378,
0.06739470484850271,
-0.008031266589828487,
0.04670483651458293,
0.0016758334414403312,
-0.019215651193942352,
-0.03703332761021458,
0.039192013618283006,
0.08611934646608278,
-0.1271... | [
-0.0829429527269679,
0.05770313321577018,
0.018973832033358628,
-0.053816796513264396,
0.09477000014116156,
0.06821470572353633,
-0.007742199162249016,
0.04581635531590177,
0.0011223218247717768,
-0.019489626791882632,
-0.037342012542275274,
0.038763473614203556,
0.08749771250212238,
-0.12... | 0 | 0 | 0.26371 | 0.001001 | 0.266645 | 0.005876 | mattergen | mattergen_base |
mtgn_648422_Ta1In1F6 | Ta1 In1 F6 | Ta3 In3 F18 | R-3m | 166 | 0.000893 | 2025-11-12 06:09:49 | 1,064 | 1.695437 | 1.697883 | 1.693725 | 0.002446 | 0.004157 | 0.001711 | 0.004157 | -48.64156 | 0.002448 | 0.002474 | 0.002421 | -49.30637 | 0.001344 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.267701570894324, 0.0043635008095418, 0.5648806625838398], [-0.6251285188131177, 5.235609069277517, 0.5580382206596467], [-0.0163103214275826, -0.0168849240581083, 5.308915841001774]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.267701570894324, 0.004363500809541828, 0.5648806625838398], [-0.6251285188131177, 5.235609069277517, 0.5580382206596467], [-0.016310321427582552, -0.01688492405810828, 5.308915841001774]], "pbc": [true, true, true], "... | 0.002447 | 0.002474 | [
-0.06798838860564621,
0.0497657546409565,
0.013114846517004973,
-0.04221326410010735,
0.0892801677100177,
0.05715331523832142,
-0.025088911244006865,
0.01685120620760196,
0.021805444887234317,
-0.025544476497357884,
-0.03187235671272213,
0.01765454449937668,
0.07332284606622144,
-0.1300469... | [
-0.06884118392650755,
0.05044363314937296,
0.0133251533715569,
-0.04232634463550691,
0.08975784596645162,
0.0576963134860624,
-0.024878794875137084,
0.016471016482569094,
0.0216744805615756,
-0.025400586857069002,
-0.03189464756966624,
0.017529490435816936,
0.07408929625491126,
-0.12999087... | 0 | 0 | 0.278954 | -0.026994 | 0.280012 | -0.026022 | mattergen | mattergen_base |
mtgn_3456891_Ti1Al1Tl1O4 | Ti1 Al1 Tl1 O4 | Ti2 Al2 Tl2 O8 | I-4 | 82 | null | 2025-11-12 04:34:10 | 1,064 | 1.973125 | 1.970132 | 1.966856 | 0.002992 | 0.003277 | 0.006269 | 0.006269 | -51.025189 | 0.004663 | 0.004644 | 0.004627 | -51.533131 | 0.0042 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.912377213096783, -0.0073723606880748, -2.781075454931429], [-1.573326158692811, 4.65667000465638, -2.7811335044184577], [-0.0051084791905241, -0.0154835928007171, 5.711149062599632]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.912377213096783, -0.00737236068807483, -2.781075454931429], [-1.573326158692811, 4.65667000465638, -2.7811335044184577], [-0.0051084791905241286, -0.01548359280071709, 5.711149062599632]], "pbc": [true, true, true], "... | 0.004645 | 0.004663 | [
-0.08786453060320996,
0.05411465553340551,
-0.015522997882504988,
-0.13520166347693208,
0.1150520470305426,
-0.001955212231375038,
-0.06984018580112075,
0.04642415182830885,
-0.01449593855296175,
-0.022290252102091037,
0.017109034382226496,
-0.02881235774824061,
0.06615141806057001,
-0.044... | [
-0.08634861575545084,
0.053747507017407395,
-0.016191144430719825,
-0.1338484617458946,
0.11458844521011849,
-0.003810654360904307,
-0.0694842787799489,
0.04751112768466982,
-0.013425927303598857,
-0.02123882266172039,
0.01725899264703033,
-0.029000772054306467,
0.06476505366752826,
-0.045... | 0 | 0 | 0.116652 | 0.005402 | 0.115219 | 0.006147 | mattergen | mattergen_base |
mtgn_797907_Ti2Zn2O6 | Ti2 Zn2 O6 | Ti4 Zn4 O12 | C2/m | 12 | 0.00313 | 2025-11-11 23:31:45 | 1,064 | 2.571894 | 2.604811 | 2.373414 | 0.032917 | 0.231397 | 0.19848 | 0.231397 | -70.645624 | 0.011762 | 0.01192 | 0.009754 | -71.724899 | 0.004981 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.054160920906291, 0.0006491216314223, -0.0024508473043506], [-1.528158402549015, 6.200839530553101, -1.6745740340890272], [0.0025468437160386, -0.0001793330413994, 6.049301461028357]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.054160920906291, 0.0006491216314223431, -0.002450847304350578], [-1.528158402549015, 6.200839530553101, -1.6745740340890272], [0.00254684371603858, -0.0001793330413993787, 6.049301461028357]], "pbc": [true, true, true... | 0.011145 | 0.01192 | [
-0.02255517033005742,
0.09864234683048538,
-0.07458154985540957,
-0.06066330047144437,
0.11267219096397922,
0.04234098110993982,
-0.06365342119759795,
0.028541077020821804,
-0.015711226847963264,
0.0094921698390831,
0.019396374049211497,
-0.05435164572797465,
0.06783765755637323,
-0.029996... | [
-0.021995600456379633,
0.09959623892156576,
-0.0740770564766509,
-0.060587766943764075,
0.1120391580097164,
0.04145146834792024,
-0.06331248744097909,
0.029012587691691006,
-0.01541982035446916,
0.009316599852124501,
0.019538442063847798,
-0.05293891414353864,
0.06812239869388251,
-0.02949... | 0 | 0 | 0.096245 | 0.01961 | 0.096033 | 0.020448 | mattergen | mattergen_base |
mtgn_3310025_Tm1Mg2Ta1O6 | Tm1 Mg2 Ta1 O6 | Tm3 Mg6 Ta3 O18 | R3 | 146 | null | 2025-11-12 04:20:43 | 1,064 | 2.389074 | 2.36634 | 2.288999 | 0.022735 | 0.077341 | 0.100076 | 0.100076 | -80.922934 | 0.215816 | 0.20631 | 0.177523 | -79.351135 | 0.008105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.719465779018124, 0.0039867854276646, 2.479454284071546], [1.7032724570905906, 4.399295010320033, 2.479592050117423], [0.0163501796844023, 0.0094873608807173, 5.6967480105284425]], "pbc": [true, true, true], "a": 5.331... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.719465779018124, 0.0039867854276645544, 2.479454284071546], [1.7032724570905906, 4.399295010320033, 2.479592050117423], [0.01635017968440234, 0.009487360880717282, 5.6967480105284425]], "pbc": [true, true, true], "a":... | 0.199883 | 0.215816 | [
-0.03232885945208812,
0.10587485483752172,
-0.07851569060743299,
-0.08689342691513534,
0.13898705383410317,
-0.00995679323148308,
-0.07575239286083477,
0.02973494318183615,
-0.04985959988427655,
-0.04679628602233642,
0.03283243077426372,
-0.033237646315308664,
0.13568771249184103,
0.006385... | [
-0.03166763315164866,
0.10609814047441017,
-0.07964152253240228,
-0.08676371073466213,
0.13871787959378407,
-0.011003152331700194,
-0.07552306480894724,
0.030859507877355995,
-0.04943248370568859,
-0.04547664132134015,
0.033133040997266286,
-0.03429669308027154,
0.13670588162612218,
0.0058... | 0 | 0 | 0.127747 | -0.013664 | 0.125153 | -0.013665 | mattergen | mattergen_base |
mtgn_1378664_Sr1Hf1F6 | Sr1 Hf1 F6 | Sr3 Hf3 F18 | R-3m | 166 | 0.011081 | 2025-11-12 09:12:47 | 1,064 | 1.559519 | 1.561986 | 1.557723 | 0.002467 | 0.004263 | 0.001796 | 0.004263 | -53.100786 | 0.000769 | 0.000768 | 0.00077 | -53.624653 | 0.001267 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.896432125223792, -0.0196854419735938, -0.5608060732752139], [-0.6199636918137531, 4.860154594142375, -0.5518915141478585], [-0.0182190886504363, -0.0189862381963515, 4.928525011199975]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.896432125223792, -0.01968544197359376, -0.5608060732752139], [-0.6199636918137531, 4.860154594142375, -0.5518915141478585], [-0.018219088650436276, -0.018986238196351476, 4.928525011199975]], "pbc": [true, true, true]... | 0.000769 | 0.00077 | [
-0.04909441370453761,
-0.013643610542642072,
0.0299110261192812,
0.024628874026757903,
0.09528771716260451,
0.038881699002479383,
-0.07088589209977778,
0.039923380459744515,
0.03463176062607575,
-0.04618633215956157,
0.009237242222911663,
0.017704603993525463,
0.13721839877566944,
-0.08223... | [
-0.04918047190955026,
-0.013585437657372338,
0.029945775785512694,
0.024668988721020683,
0.0953917023373293,
0.038973989035728684,
-0.07072006838071886,
0.03994405275570445,
0.03461596586894419,
-0.046146532290985594,
0.009326266918139215,
0.01757408389736395,
0.13724294038144216,
-0.08224... | 0 | 0 | 0.303815 | 0.005216 | 0.304032 | 0.005091 | mattergen | mattergen_base |
mtgn_3389827_Y2Lu2O6 | Y2 Lu2 O6 | Y6 Lu6 O18 | R3c | 161 | 0.004922 | 2025-11-12 01:57:41 | 1,064 | 2.091628 | 2.097596 | 2.064318 | 0.005968 | 0.033278 | 0.02731 | 0.033278 | -86.844663 | 0.002988 | 0.003027 | 0.002834 | -87.489723 | 0.012036 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0285284216431325, -0.0041388852666387, 2.7439576353632122], [1.7715100611803898, 4.707250541647571, 2.742383322781557], [-0.018370227328419, -0.0110539758497341, 6.014182963230613]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0285284216431325, -0.004138885266638721, 2.7439576353632122], [1.7715100611803898, 4.707250541647571, 2.742383322781557], [-0.018370227328418993, -0.011053975849734091, 6.014182963230613]], "pbc": [true, true, true], ... | 0.00295 | 0.003027 | [
-0.027567302934142602,
-0.02550200867164918,
-0.020362256372306917,
-0.08742062091344253,
0.13973009578667836,
-0.012668557187943897,
-0.10005481674280785,
0.10615572251317776,
-0.05445735953881483,
-0.022351755797706572,
0.01832054721353748,
-0.01814859079616915,
0.20785702926080313,
-0.0... | [
-0.02836769658712593,
-0.026068028404717985,
-0.020238466537465923,
-0.08817305734596534,
0.14015715667701878,
-0.011990769718259114,
-0.10001994053174468,
0.10602222760449136,
-0.05450662936905041,
-0.022613557857159433,
0.018004675931320206,
-0.017865591091733857,
0.20653142627147228,
-0... | 0 | 0 | 0.06794 | -0.037292 | 0.067749 | -0.038097 | mattergen | mattergen_base |
mtgn_3507904_Sr1In1F3 | Sr1 In1 F3 | Sr3 In3 F9 | R3m | 160 | 0.017032 | 2025-11-12 08:56:26 | 1,064 | 1.754428 | 1.754371 | 1.754514 | 0.000057 | 0.000143 | 0.000085 | 0.000143 | -24.48198 | 0.004389 | 0.004361 | 0.004389 | -24.852785 | 0.005144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.796436894004567, 0.026686133150413, 0.0566928211926351], [-0.0379480783083137, 4.796014176937638, 0.0568037377999104], [-0.0394550576960429, -0.0373200791172131, 4.796338298468389]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.796436894004567, 0.02668613315041297, 0.05669282119263506], [-0.03794807830831373, 4.796014176937638, 0.05680373779991037], [-0.039455057696042926, -0.03732007911721307, 4.796338298468389]], "pbc": [true, true, true],... | 0.004379 | 0.004389 | [
-0.04721831472975803,
-0.01714756904715272,
0.09378161160814229,
-0.10446873868052417,
0.08154746130975507,
-0.008346472829710594,
-0.02240757680989373,
-0.03942804850171152,
-0.016602127903175938,
-0.05965277782414331,
-0.023588088259730515,
-0.048025251898692854,
0.08242388361719895,
-0.... | [
-0.046585638155928116,
-0.01711535412146562,
0.09483887818128639,
-0.10505906231598985,
0.08399910918669592,
-0.006744585797224437,
-0.022027700312619802,
-0.04043192792075502,
-0.017142293334086605,
-0.060446406503744735,
-0.022663089100926296,
-0.04832252561295143,
0.0849831939531002,
-0... | 0 | 0 | 0.186387 | -0.097112 | 0.188548 | -0.093713 | mattergen | mattergen_base |
mtgn_813237_Y2C1F2 | Y2 C1 F2 | Y2 C1 F2 | P-3m1 | 164 | -0 | 2025-11-12 03:10:41 | 1,064 | 3.46739 | 3.471336 | 2.550506 | 0.003946 | 0.920829 | 0.916883 | 0.920829 | -37.903708 | 0.208543 | 0.210409 | 0.024132 | -37.920139 | 0.006324 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.670010148857401, -0.0001975789828051, -0.0002484871061449], [-1.8350640321263518, 3.1771795904636226, 0.0007011151792312], [-3.692697204e-05, -0.000800416770795, 6.42915831044128]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.670010148857401, -0.0001975789828051464, -0.0002484871061449499], [-1.8350640321263518, 3.1771795904636226, 0.0007011151792312492], [-3.692697203999563e-05, -0.0008004167707949825, 6.42915831044128]], "pbc": [true, tr... | 0.147695 | 0.210409 | [
0.027358891709481397,
-0.0675195838690478,
0.03273726507164728,
-0.052522140270116924,
0.1641196419555479,
0.07473861083457076,
-0.04564808842001777,
-0.04960716460863153,
0.06421933600803839,
-0.06325178679892099,
0.02461153426156616,
-0.07213784775486941,
0.23413040283512182,
-0.00185788... | [
0.026354741425771287,
-0.0669286728345505,
0.0337416793663167,
-0.05208803928915819,
0.16511050722572934,
0.07518456916597051,
-0.04451834717806098,
-0.0493204141629066,
0.06240592153898135,
-0.06556242545979782,
0.024836479172488206,
-0.0705549930199754,
0.23508244427306826,
-0.0026176498... | 0 | 0 | 0.089629 | 0.441481 | 0.090705 | 0.441254 | mattergen | dft_band_gap |
mtgn_3372532_Sr1La1Mg1As1O6 | Sr1 La1 Mg1 As1 O6 | Sr2 La2 Mg2 As2 O12 | Cm | 8 | null | 2025-11-12 08:43:58 | 1,064 | 2.128359 | 2.114902 | 2.11632 | 0.013457 | 0.001418 | 0.012039 | 0.013457 | -67.918355 | 0.003453 | 0.003428 | 0.003402 | -68.059502 | 0.003354 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.794865880243263, -0.0026275213354767, -2.7268715790975926], [-3.1902579296806612, 4.499275857719834, -0.0352612386646317], [0.0019997182997769, 0.0101004677587725, 5.527545596759653]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.794865880243263, -0.0026275213354766875, -2.7268715790975926], [-3.1902579296806612, 4.499275857719834, -0.03526123866463173], [0.001999718299776927, 0.010100467758772458, 5.527545596759653]], "pbc": [true, true, true... | 0.003428 | 0.003453 | [
0.0005773011909974673,
0.013729341958935165,
-0.012815439428159953,
-0.05113012626561586,
0.11642246547924004,
0.05871692707627615,
-0.10703810147666035,
0.06337836422800555,
-0.0743674962841094,
-0.014992758894635175,
0.0650652148639574,
-0.09427352896238797,
0.14121956174589728,
-0.02631... | [
0.0006172430791262895,
0.013935805420002969,
-0.01304003513107425,
-0.051264249299281514,
0.11596928271108106,
0.05869468630869109,
-0.10718502591786505,
0.06301693157448214,
-0.07387135313772573,
-0.01487827738001309,
0.06482515624250455,
-0.09363235102645233,
0.14082057693246952,
-0.0259... | 0 | 0 | 0.041567 | 0.034778 | 0.041096 | 0.035076 | mattergen | mattergen_base |
mtgn_1394993_Ta1Ag1F6 | Ta1 Ag1 F6 | Ta2 Ag2 F12 | C2/m | 12 | 0.003921 | 2025-11-12 06:38:33 | 1,064 | 1.64396 | 1.633984 | 1.613909 | 0.009976 | 0.020075 | 0.030051 | 0.030051 | -47.058508 | 0.001855 | 0.001714 | 0.001518 | -47.649216 | 0.004496 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.298364242421012, 0.0391048321219057, -0.4134123247372334], [-0.6551905100392064, 4.820226955818054, -1.8327170671951447], [0.0183320027830267, 0.0488496112902509, 5.205504383344612]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.298364242421012, 0.039104832121905665, -0.41341232473723344], [-0.6551905100392064, 4.820226955818054, -1.8327170671951447], [0.01833200278302668, 0.04884961129025085, 5.205504383344612]], "pbc": [true, true, true], "... | 0.001696 | 0.001855 | [
-0.07518296110498926,
0.051040466227065685,
0.02912427437151336,
-0.007804244014461408,
0.0646313109117926,
0.06441991844031457,
-0.04300738190734905,
0.04225024594814278,
0.01633665058692754,
-0.03694473620367218,
-0.026254434802821823,
0.024433945106482724,
0.041797864485386735,
-0.10407... | [
-0.07598936429481824,
0.051570064412926254,
0.029072882944777872,
-0.007735783327603574,
0.0648837007093532,
0.06480022197030431,
-0.04272836357548869,
0.04221550406502084,
0.016234740246540993,
-0.036673637243824206,
-0.026208858677198594,
0.02479224539215764,
0.0423152281370093,
-0.10428... | 0 | 0 | 0.233769 | -0.034301 | 0.234299 | -0.033555 | mattergen | mattergen_base |
mtgn_3249634_Sr1Tl1Si1Cl1F6 | Sr1 Tl1 Si1 Cl1 F6 | Sr1 Tl1 Si1 Cl1 F6 | P312 | 149 | null | 2025-11-12 07:02:28 | 1,064 | 1.576547 | 1.622838 | 1.623824 | 0.046291 | 0.000986 | 0.047277 | 0.047277 | -51.402072 | 0.0013 | 0.002064 | 0.002094 | -52.024403 | 0.003591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.107660857136778, -0.0019343552318461, 0.0161675415700441], [0.0071760411330357, 5.217226502909554, -3.006736054516068], [-0.0058856628337567, -0.0076490763660914, 6.0315591368142565]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.107660857136778, -0.0019343552318461035, 0.016167541570044124], [0.007176041133035689, 5.217226502909554, -3.006736054516068], [-0.005885662833756664, -0.007649076366091368, 6.0315591368142565]], "pbc": [true, true, t... | 0.001819 | 0.002094 | [
-0.05507724799455214,
0.022691929411939413,
0.009575099822617127,
-0.02776129233855711,
0.11154852685717058,
0.03910204436752708,
-0.06890297317638575,
-0.013593277273351417,
0.033789561294249024,
-0.013300878067302322,
0.009410055709162606,
-0.01730808836703364,
0.09797820786015177,
-0.11... | [
-0.055499916670377805,
0.022692710640502142,
0.00980052237668554,
-0.027468051779982277,
0.11173594985548616,
0.03930937546919785,
-0.06865011546975297,
-0.014045246880665127,
0.0339890210696084,
-0.013177441058961934,
0.009560488022056519,
-0.017192310617853614,
0.09844812788053661,
-0.11... | 0 | 0 | 0.134193 | -0.045658 | 0.134699 | -0.04599 | mattergen | mattergen_base |
mtgn_667427_Ti1Tl2Pb1O4 | Ti1 Tl2 Pb1 O4 | Ti3 Tl6 Pb3 O12 | R3m | 160 | 0.005954 | 2025-11-12 04:08:13 | 1,064 | 2.361206 | 2.351871 | 2.416506 | 0.009336 | 0.064636 | 0.0553 | 0.064636 | -48.920544 | 0.009762 | 0.009758 | 0.010118 | -49.469681 | 0.004676 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.320867513748977, 0.0270695210162751, -2.935665161087305], [-3.4918350295310296, 4.968703611964566, -0.0154497247791717], [0.0393112068883938, 0.013637307915199, 6.331531914579142]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.320867513748977, 0.027069521016275064, -2.935665161087305], [-3.4918350295310296, 4.968703611964566, -0.015449724779171694], [0.039311206888393846, 0.013637307915198953, 6.331531914579142]], "pbc": [true, true, true],... | 0.009879 | 0.010118 | [
-0.06198784250804651,
0.003199445735602305,
-0.0019493875259519013,
-0.14780002807642773,
0.017860710845047,
-0.03851713425645413,
-0.11193729486841901,
0.0200033184077715,
-0.021422984000671035,
-0.04168045929331981,
-0.011494422995568424,
-0.14654309785816502,
0.0240394351978562,
-0.0506... | [
-0.06132210556231219,
0.0031345618377053314,
-0.0017115128946303577,
-0.1468857914742664,
0.01720829874725115,
-0.03916745525421074,
-0.11176739818495522,
0.02044608371858942,
-0.021404746901802465,
-0.040821161078224255,
-0.011299454538898902,
-0.1469062362166772,
0.02372750940730254,
-0.... | 0 | 0 | 0.0579 | -0.019947 | 0.056382 | -0.022753 | mattergen | mattergen_base |
mtgn_3629635_Ti1Zn1F6 | Ti1 Zn1 F6 | Ti1 Zn1 F6 | P312 | 149 | 0.002859 | 2025-11-12 03:54:11 | 1,064 | 1.770878 | 1.770737 | 1.8084 | 0.000141 | 0.037663 | 0.037522 | 0.037663 | -43.064104 | 0.003162 | 0.003163 | 0.003511 | -44.25737 | 0.004434 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.031067249591564, 0.0012252201287646, -0.004812041765477], [-2.5158284832007554, 4.355137201159996, -0.001108535365], [0.0047978056314252, 0.0028864566402525, 4.6749853053205666]], "pbc": [true, true, true], "a": 5.031... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.031067249591564, 0.0012252201287645617, -0.004812041765476988], [-2.5158284832007554, 4.355137201159996, -0.0011085353649999685], [0.004797805631425164, 0.002886456640252519, 4.6749853053205666]], "pbc": [true, true, ... | 0.003279 | 0.003511 | [
-0.04469748129458187,
0.04472507577776973,
-0.016663361017849664,
0.0535831782306498,
0.11338405764879611,
0.07139667132490257,
-0.04693503385176915,
0.04246761876640451,
0.04881319303394922,
-0.013782556010502333,
0.0010479778239599943,
0.010562034172225752,
0.09289614858714418,
-0.098690... | [
-0.04333225700091223,
0.044041410079886316,
-0.01725980320295663,
0.05425390687093845,
0.11228358564821847,
0.07033814846973586,
-0.04714004947031699,
0.04351173914709554,
0.048833942090095,
-0.01332854260241497,
0.0012115947086873274,
0.010803827937583636,
0.09142296654550629,
-0.09862354... | 0 | 0 | 0.118416 | -0.049254 | 0.118525 | -0.053385 | mattergen | mattergen_base |
mtgn_1290186_Sr2Te2O6 | Sr2 Te2 O6 | Sr4 Te4 O12 | C2/m | 12 | 0.002137 | 2025-11-12 07:31:28 | 1,064 | 2.024161 | 1.88444 | 1.940313 | 0.139722 | 0.055874 | 0.083848 | 0.139722 | -58.643512 | 0.005336 | 0.003529 | 0.003943 | -58.802765 | 0.010472 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.400645587542022, -0.0332139310702725, -1.139772287072329], [-1.8536416951242094, 5.859214690691603, -2.0541414645906517], [-0.0564149353204497, -0.0265265907476583, 6.458395567236641]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.400645587542022, -0.03321393107027252, -1.139772287072329], [-1.8536416951242094, 5.859214690691603, -2.0541414645906517], [-0.056414935320449694, -0.026526590747658275, 6.458395567236641]], "pbc": [true, true, true],... | 0.004269 | 0.005336 | [
-0.07855708797409701,
-0.0416484934440441,
0.057203289284609805,
-0.17547397165594103,
0.020622423233794075,
0.11775750330307747,
-0.053818048246028094,
0.0015607704932357302,
-0.07365373636579753,
0.00024438506162718086,
0.004129973444712773,
-0.14841646309832007,
0.0027354037517633182,
-... | [
-0.07821921626710426,
-0.04120309447645486,
0.05685980041455645,
-0.17441211136863938,
0.01962859857678657,
0.11777520093085522,
-0.05345994476475073,
0.0020225355528311257,
-0.07320603592017258,
0.0011481196802480055,
0.004913499062157965,
-0.14796234330240893,
0.002001208769975493,
-0.02... | 0 | 0 | 0.052387 | -0.035477 | 0.050189 | -0.034316 | mattergen | mattergen_base |
mtgn_3654016_Ta2Cu1O6 | Ta2 Cu1 O6 | Ta2 Cu1 O6 | Pmmm | 47 | 0.006682 | 2025-11-12 06:45:02 | 1,064 | 2.472807 | 2.25624 | 2.3399 | 0.216567 | 0.083661 | 0.132906 | 0.216567 | -77.69072 | 0.01652 | 0.036299 | 0.018249 | -78.114777 | 0.003085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8935691582764766, -0.0005172918050852, -0.0001652485557799], [0.0005306644503553, 3.9860394500077767, -0.0004975314107705], [8.5778152209e-06, -0.0010272399894773, 8.25205846049183]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8935691582764766, -0.0005172918050851674, -0.0001652485557799179], [0.0005306644503552562, 3.9860394500077767, -0.00049753141077049], [8.577815220871087e-06, -0.0010272399894772743, 8.25205846049183]], "pbc": [true, t... | 0.023689 | 0.036299 | [
-0.07112922385689456,
0.08845953271668945,
-0.05226096447074113,
-0.08185359821544476,
0.03261248393357869,
0.0072075869793681085,
-0.06582387696230756,
0.06476586983171348,
-0.030029786306557296,
-0.027189934458378126,
-0.013766163287179804,
-0.056009356572258445,
0.06846083807502887,
-0.... | [
-0.07082810392629482,
0.08861976771776701,
-0.05209805954920019,
-0.08181177191639338,
0.032502815333844845,
0.0072057115878270865,
-0.06589482523747082,
0.06488717362124431,
-0.03011445827360254,
-0.026931453817656145,
-0.013750365255047994,
-0.05573250856291034,
0.06849265818651615,
-0.0... | 0 | 0 | 0.144501 | 0.020893 | 0.144144 | 0.021383 | mattergen | mattergen_base |
mtgn_1393138_Tl1Sn1B2O6 | Tl1 Sn1 B2 O6 | Tl3 Sn3 B6 O18 | R-3 | 148 | 0.007243 | 2025-11-12 03:28:47 | 1,064 | 2.491377 | 2.516194 | 2.306347 | 0.024817 | 0.209847 | 0.185029 | 0.209847 | -67.340175 | 0.075882 | 0.078313 | 0.046242 | -67.488037 | 0.001713 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.576794873240423, -0.0011244366985999, 1.9965438427079736], [1.8563518817803215, 4.185657682503178, 1.9906772090244926], [-0.0615915046326506, -0.0317320312282385, 6.386218877933909]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.576794873240423, -0.0011244366985999424, 1.9965438427079736], [1.8563518817803215, 4.185657682503178, 1.9906772090244926], [-0.06159150463265057, -0.03173203122823855, 6.386218877933909]], "pbc": [true, true, true], "... | 0.066812 | 0.078313 | [
-0.013250619236351879,
-0.015543965608171914,
-0.001794342352190794,
0.023966367659297338,
0.045656583315449493,
0.021735208596154992,
-0.10276225683918835,
0.0647666684579727,
0.023542554255772313,
0.02849288861163496,
-0.017374104989575097,
-0.06916355593117815,
0.018383300475205262,
-0.... | [
-0.013059160933677405,
-0.015512799259283417,
-0.0016763970169822256,
0.023941112909016012,
0.04565971281810651,
0.021728021834524512,
-0.1029992139649071,
0.06456716203706532,
0.02360854775025891,
0.028502058223413652,
-0.017291154679972318,
-0.06928742124522,
0.018616099144016515,
-0.083... | 0 | 0 | 0.123322 | 0.035727 | 0.122975 | 0.035691 | mattergen | mattergen_base |
mtgn_3608905_Sr1Pr1Mg1Nb1O6 | Sr1 Pr1 Mg1 Nb1 O6 | Sr2 Pr2 Mg2 Nb2 O12 | Cm | 8 | 0.001027 | 2025-11-12 08:44:47 | 1,064 | 2.261145 | 2.237872 | 2.351729 | 0.023273 | 0.113856 | 0.090584 | 0.113856 | -79.455631 | 0.084714 | 0.085282 | 0.097099 | -77.371727 | 0.013727 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.917603774898054, 0.0059394346303569, -2.854193059997821], [-1.6378809605879237, 4.639080763051911, -2.856433445131105], [0.0039836473042568, 0.0008854666740862, 5.7062346562647095]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.917603774898054, 0.005939434630356934, -2.854193059997821], [-1.6378809605879237, 4.639080763051911, -2.856433445131105], [0.003983647304256838, 0.0008854666740861646, 5.7062346562647095]], "pbc": [true, true, true], ... | 0.089031 | 0.097099 | [
-0.04129302645869167,
0.03394306016919199,
-0.03917649798830425,
-0.09443522652171088,
0.10791329376344252,
-0.04807247815344257,
-0.08374185485566733,
0.03971217139642266,
-0.027945515128155952,
-0.021812184690562945,
-0.0010865020607720827,
-0.09639195252270377,
0.12766338761350485,
0.00... | [
-0.04518099770544389,
0.03532200125572159,
-0.035583668863692436,
-0.09808918686602516,
0.10963423666591872,
-0.043513284628912074,
-0.08343262564749439,
0.03620685244654739,
-0.029212553127973544,
-0.023924398502736186,
-0.00203278701940898,
-0.09712065121115394,
0.12636050252601572,
0.00... | 0 | 0 | 0.086982 | -0.014674 | 0.085035 | -0.006422 | mattergen | mattergen_base |
mtgn_1306556_Tl2C2O4 | Tl2 C2 O4 | Tl4 C4 O8 | Immm | 71 | 0.005074 | 2025-11-12 03:49:17 | 1,064 | 1.805939 | 1.941889 | 1.845541 | 0.135949 | 0.096348 | 0.039602 | 0.135949 | -51.281472 | 0.004042 | 0.005613 | 0.004552 | -51.494625 | 0.012577 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.908051804201557, -0.0508456963970997, -1.1438521249236824], [-2.3525633125144902, 4.586806390946257, -3.095397774534607], [0.0432310325500996, -0.0541719349716531, 6.004112690270184]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.908051804201557, -0.05084569639709967, -1.1438521249236824], [-2.3525633125144902, 4.586806390946257, -3.095397774534607], [0.04323103255009959, -0.05417193497165306, 6.004112690270184]], "pbc": [true, true, true], "a... | 0.004736 | 0.005613 | [
0.0034761358822982345,
0.021281776931444955,
-0.03897609300512028,
-0.09177907952027711,
0.036487768880608805,
-0.022710366614296252,
-0.062219323862676174,
0.015200754505460302,
0.006520610572547705,
0.008505674795976682,
-0.0292426244440315,
-0.10076328812223212,
0.017579924625771636,
0.... | [
0.004244870297177513,
0.02005823018118985,
-0.038989832834816114,
-0.0912775986129636,
0.03535539283647393,
-0.023357247621505057,
-0.062014620759386074,
0.01670751169035999,
0.00833440534529315,
0.010025344590427872,
-0.029293794796704638,
-0.10105301702031476,
0.017099324796091015,
0.003... | 0 | 0 | 0.160854 | 0.034619 | 0.164189 | 0.037779 | mattergen | mattergen_base |
mtgn_3509499_Ti2In2O6 | Ti2 In2 O6 | Ti4 In4 O12 | C2/m | 12 | 0.004038 | 2025-11-12 04:16:58 | 1,064 | 2.946524 | 2.9091 | 2.871247 | 0.037424 | 0.037853 | 0.075276 | 0.075276 | -73.210644 | 0.043628 | 0.032639 | 0.035525 | -74.079216 | 0.01563 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7336626336236396, -0.0048440315320873, 0.001240910588571], [1.8736858050414749, 5.129272510250813, -0.5204248787579436], [-0.0020704391055909, -0.0503801040700514, 6.5425021835097095]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7336626336236396, -0.004844031532087275, 0.0012409105885710264], [1.8736858050414749, 5.129272510250813, -0.5204248787579436], [-0.002070439105590864, -0.050380104070051356, 6.5425021835097095]], "pbc": [true, true, t... | 0.037264 | 0.043628 | [
0.024490150707003118,
0.06486880710179639,
-0.040823755062531546,
-0.09805405066583374,
0.1370222512247879,
0.041060916090194376,
-0.0692549097442857,
0.00531973580544085,
-0.025380528273254644,
-0.00457473853448768,
0.018776427850483595,
-0.13467153800877546,
0.09150177663985973,
-0.04022... | [
0.025662440828317746,
0.06531726485911751,
-0.040900688207405465,
-0.09895235846879538,
0.13624435238955795,
0.03953321159766845,
-0.06833957957864821,
0.005428512963749646,
-0.02551830618972174,
-0.004780690268678265,
0.017910372266496423,
-0.13450210428017326,
0.09171738263508664,
-0.039... | 0 | 0 | 0.129287 | 0.133053 | 0.129173 | 0.136705 | mattergen | mattergen_base |
mtgn_3362919_Ti1Cd1Te1O6 | Ti1 Cd1 Te1 O6 | Ti2 Cd2 Te2 O12 | Cm | 8 | 0.006037 | 2025-11-12 04:25:52 | 1,064 | 2.210174 | 2.429265 | 2.270545 | 0.219091 | 0.158719 | 0.060371 | 0.219091 | -56.029551 | 0.008325 | 0.011238 | 0.008654 | -56.535694 | 0.007783 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.852697861425124, 1.46082955323e-05, 0.008920079934276], [-1.9316468868896375, 4.422400258971675, 2.3054285726349604], [-0.0171170152558691, 0.0360691515213618, 7.1592239584999815]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.852697861425124, 1.4608295532281621e-05, 0.008920079934276022], [-1.9316468868896375, 4.422400258971675, 2.3054285726349604], [-0.017117015255869058, 0.03606915152136176, 7.1592239584999815]], "pbc": [true, true, true... | 0.009406 | 0.011238 | [
0.012991804798520142,
-0.03264636230464132,
0.027206012050960477,
-0.03452552610197181,
0.039976335334086316,
0.07185222127013224,
-0.037375302808873134,
0.03776720201694915,
-0.032259169035329535,
-0.010494358325006262,
0.0007282200756407607,
-0.14402330285985018,
0.02206592213308658,
-0.... | [
0.014219295615400411,
-0.0312718824980844,
0.027638202228671693,
-0.033598991561896496,
0.03946921694880687,
0.0703391648068502,
-0.03703320411958851,
0.03859845337537447,
-0.031517745183282105,
-0.009961298533450458,
0.0003239088941570039,
-0.14277994362040441,
0.02281311235275186,
-0.078... | 0 | 0 | 0.079175 | 0.042514 | 0.078167 | 0.042464 | mattergen | mattergen_base |
mtgn_990555_Ti1Nb1O3F3 | Ti1 Nb1 O3 F3 | Ti3 Nb3 O9 F9 | R3m | 160 | null | 2025-11-12 04:18:18 | 1,064 | 2.330672 | 2.375794 | 2.150891 | 0.045121 | 0.224902 | 0.179781 | 0.224902 | -62.685186 | 0.018278 | 0.019888 | 0.011553 | -62.591236 | 0.00593 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.784183074431389, -0.0187342023167305, 2.790014471233907], [1.5981226995114988, 4.513652117953064, 2.784145875075195], [-0.0441170050783224, -0.0223239031819754, 5.571058921361893]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.784183074431389, -0.018734202316730456, 2.790014471233907], [1.5981226995114988, 4.513652117953064, 2.784145875075195], [-0.04411700507832241, -0.022323903181975448, 5.571058921361893]], "pbc": [true, true, true], "a"... | 0.016573 | 0.019888 | [
-0.0779275160861205,
0.05928562049498983,
-0.009365733981300297,
-0.03857728733547217,
0.09974016138077886,
0.028020143989560164,
0.00011752793233683022,
0.051575820929584196,
0.0254963018703638,
-0.045548512263183544,
0.006332958603400751,
-0.0202442037730402,
0.09894403700691257,
-0.0739... | [
-0.0786443997059393,
0.06028458771873883,
-0.0076815926951579,
-0.03914671677073869,
0.10001766016592417,
0.02927687084058423,
0.0010097144457504263,
0.051288669024999886,
0.025028079748165986,
-0.046445574727896705,
0.005994873404679956,
-0.021007582304972412,
0.0998722803724423,
-0.07375... | 0 | 0 | 0.308405 | -0.000061 | 0.31122 | 0.004344 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.