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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3568076_Tl2H8 | Tl2 H8 | Tl2 H8 | C2/m | 12 | 0.00562 | 2025-11-05 15:54:30 | 1,064 | 1.831948 | 3.879398 | 1.674698 | 2.04745 | 2.2047 | 0.15725 | 2.2047 | -30.731683 | 0.037883 | 3.364362 | 0.431988 | -31.288052 | 0.02237 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.335643810838325, -0.0012267891585362, -0.6413939581885901], [-0.2382573606975064, 5.569583807393552, -1.277744501622745], [0.2588888523895833, 0.3647028975339738, 10.052388155361324]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.335643810838325, -0.0012267891585362308, -0.6413939581885901], [-0.2382573606975064, 5.569583807393552, -1.277744501622745], [0.25888885238958326, 0.3647028975339738, 10.052388155361324]], "pbc": [true, true, true], "... | 1.278078 | 3.364362 | [
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-0.049... | 6 | 6 | 0.266356 | 0.423888 | 0.266273 | 0.421273 | mattergen | mattergen_base |
mtgn_3367017_Pb1S1N2 | Pb1 S1 N2 | Pb2 S2 N4 | Cm | 8 | 0.026783 | 2025-11-05 14:45:50 | 1,064 | 2.174377 | 2.180371 | 1.907238 | 0.005994 | 0.273133 | 0.267139 | 0.273133 | -24.959968 | 0.014602 | 0.014745 | 0.007419 | -25.124813 | 0.001022 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.898001289444319, 0.0186504485108946, 0.7508982964426533], [1.8580771418572655, 3.4233153777782093, 0.7623600363094747], [0.0433967613170969, 0.0227756655225702, 11.33900727806872]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.898001289444319, 0.01865044851089463, 0.7508982964426533], [1.8580771418572655, 3.4233153777782093, 0.7623600363094747], [0.04339676131709692, 0.02277566552257017, 11.33900727806872]], "pbc": [true, true, true], "a": ... | 0.012255 | 0.014745 | [
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-0.001... | 6 | 6 | 0.235342 | -0.001504 | 0.236565 | -0.002305 | mattergen | mattergen_base |
mtgn_3369129_I7N4 | I7 N4 | I7 N4 | P1 | 1 | 0.003917 | 2025-11-05 15:29:30 | 1,064 | 2.608531 | 3.156098 | 2.166912 | 0.547567 | 0.989186 | 0.441618 | 0.989186 | -43.420025 | 0.758243 | 1.330171 | 0.840482 | -43.620747 | 0.016954 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.104748996406785, -0.5223791261782326, -0.9791161459256484], [0.6211279177291765, 12.450023502820976, 2.120437138244502], [-1.6322378099787647, 0.7808568197950916, 9.274340597261258]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.104748996406785, -0.5223791261782326, -0.9791161459256484], [0.6211279177291765, 12.450023502820976, 2.120437138244502], [-1.6322378099787647, 0.7808568197950916, 9.274340597261258]], "pbc": [true, true, true], "a": 6... | 0.976299 | 1.330171 | [
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0.072930050... | 6 | 6 | 0.242629 | -0.032176 | 0.243503 | -0.029206 | mattergen | mattergen_base |
mtgn_3351723_Ca2F6 | Ca2 F6 | Ca4 F12 | C2/m | 12 | 0.003445 | 2025-11-05 15:31:07 | 1,064 | 2.145067 | 1.747766 | 1.851766 | 0.397301 | 0.104 | 0.293301 | 0.397301 | -38.027339 | 0.028507 | 0.013675 | 0.018388 | -38.710533 | 0.006349 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.732491196577532, 0.0541374768756328, 0.9470437793123296], [1.7227406636358902, 3.3115321386709438, 0.9443250465728427], [0.1408946711521098, 0.101049259539422, 9.727183631992062]], "pbc": [true, true, true], "a": 3.85... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.732491196577532, 0.05413747687563275, 0.9470437793123296], [1.7227406636358902, 3.3115321386709438, 0.9443250465728427], [0.14089467115210977, 0.10104925953942195, 9.727183631992062]], "pbc": [true, true, true], "a": ... | 0.02019 | 0.028507 | [
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-0.... | 6 | 6 | 0.127284 | 0.094873 | 0.123102 | 0.096045 | mattergen | mattergen_base |
mtgn_3637488_H2I2 | H2 I2 | H4 I4 | C2/m | 12 | 0.000031 | 2025-11-05 15:47:17 | 1,064 | 1.700125 | 1.723186 | 3.021586 | 0.023061 | 1.298399 | 1.321461 | 1.321461 | -9.753631 | 0.020616 | 0.03273 | 0.145189 | -9.943033 | 0.008903 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.847565598852031, -0.155956419945795, 1.21117398803936], [-0.4353415090027147, 4.726657795071643, 1.2412933236714028], [0.1397881855676407, 0.1481852271395685, 5.747325857484258]], "pbc": [true, true, true], "a": 4.999... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.854367839854973, -0.15232552450365955, 1.212237799552276], [-0.43187918419975757, 4.7375284701997, 1.241650588179423], [0.1437148485297769, 0.15178160453354866, 5.738350360281816]], "pbc": [true, true, true], "a": 5.0... | 0.066178 | 0.145189 | [
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0.024894... | 6 | 6 | 0.265506 | 0.07593 | 0.260887 | 0.074243 | mattergen | mattergen_base |
mtgn_871832_Pb2I5 | Pb2 I5 | Pb2 I5 | P3m1 | 156 | -0.004932 | 2025-11-05 15:35:15 | 1,064 | 2.183955 | 2.184187 | 2.021847 | 0.000232 | 0.16234 | 0.162108 | 0.16234 | -17.49318 | 0.067515 | 0.067622 | 0.036946 | -19.29447 | 0.003712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.910505384283241, 0.0006617336193301, 0.0005477825100338], [-2.4556020703813277, 4.252950153019482, -0.0018927060589695], [-0.0023734855963354, -0.0029429086944244, 19.537969989564743]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.910505384283241, 0.0006617336193300899, 0.0005477825100337635], [-2.4556020703813277, 4.252950153019482, -0.001892706058969537], [-0.002373485596335385, -0.002942908694424431, 19.537969989564743]], "pbc": [true, true,... | 0.057361 | 0.067622 | [
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0.0445852... | [
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0.044561... | 1 | 1 | 0.059936 | -0.042334 | 0.061426 | -0.042944 | mattergen | mattergen_base |
mtgn_3486949_As2H14 | As2 H14 | As2 H14 | Pm | 6 | 0.002414 | 2025-11-05 16:19:15 | 1,064 | 1.630292 | 1.421902 | 1.387084 | 0.208391 | 0.034817 | 0.243208 | 0.243208 | -56.418141 | 0.007238 | 0.001969 | 0.001694 | -56.199856 | 0.011 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4937547914089526, -0.0036052507143969, 0.0085930666732841], [0.0083396437027992, 10.75260007882699, -1.528860013973259], [-0.0284244779501704, -0.6787144445428834, 10.392727860073602]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4937547914089526, -0.003605250714396864, 0.008593066673284125], [0.008339643702799247, 10.75260007882699, -1.528860013973259], [-0.028424477950170446, -0.6787144445428834, 10.392727860073602]], "pbc": [true, true, tru... | 0.003634 | 0.007238 | [
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-0... | 6 | 6 | 0.309145 | 0.284505 | 0.299455 | 0.280192 | mattergen | mattergen_base |
mtgn_1386707_H4Pb2 | H4 Pb2 | H12 Pb6 | R-3m | 166 | 0.004743 | 2025-11-05 16:01:39 | 1,064 | 6.439854 | 6.663933 | 3.095263 | 0.22408 | 3.568671 | 3.344591 | 3.568671 | -20.391125 | 3.356652 | 3.449479 | 0.539954 | -20.801182 | 0.017601 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4656904774689252, 0.0025269374476657, -0.0104766954178159], [-1.7445240364384038, 2.967685617462751, -0.4968555829872897], [0.0408470240772638, 0.1349079804158686, 12.531698904317942]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4656904774689252, 0.002526937447665745, -0.010476695417815873], [-1.7445240364384038, 2.967685617462751, -0.49685558298728966], [0.040847024077263816, 0.13490798041586863, 12.531698904317942]], "pbc": [true, true, tru... | 2.448695 | 3.449479 | [
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mtgn_3260170_Nb1Te2H4 | Nb1 Te2 H4 | Nb1 Te2 H4 | P-3m1 | 164 | 0.001676 | 2025-11-05 15:04:33 | 1,064 | 3.330222 | 3.330154 | 2.611412 | 0.000068 | 0.718741 | 0.718809 | 0.718809 | -31.303129 | 0.760445 | 0.761001 | 0.037068 | -31.228083 | 0.002597 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6494278239408264, 0.0014882943404669, -0.0077329941767797], [-1.8261510565819765, 3.15983394050984, 0.0050961748807204], [-0.0054865936191976, 0.0011104851292606, 12.851813070313579]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6494278239408264, 0.0014882943404669017, -0.0077329941767797245], [-1.8261510565819765, 3.15983394050984, 0.005096174880720366], [-0.0054865936191976225, 0.0011104851292605585, 12.851813070313579]], "pbc": [true, true... | 0.519505 | 0.761001 | [
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0.01... | 6 | 6 | 0.640923 | 0.620046 | 0.638812 | 0.614928 | mattergen | mattergen_base |
mtgn_2849737_Bi2Br2O2 | Bi2 Br2 O2 | Bi6 Br6 O6 | R-3m | 166 | 0.012812 | 2025-11-05 16:10:55 | 1,064 | 2.584914 | 2.585185 | 2.564868 | 0.000271 | 0.020316 | 0.020045 | 0.020316 | -27.312631 | 0.013366 | 0.013403 | 0.012203 | -27.374329 | 0.002235 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9927161036388488, 0.0020180525216972, 0.7443237816524816], [1.924764025676961, 3.497960695519319, 0.7456952611717266], [0.0085390903276531, 0.005774655489109, 11.02738875695273]], "pbc": [true, true, true], "a": 4.061... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.994212441341408, 0.001953315856900198, 0.7446359094387361], [1.9254320270918222, 3.499259706107679, 0.7459863191892151], [0.008378138794064014, 0.00561105660379978, 11.032893514430523]], "pbc": [true, true, true], "a"... | 0.012991 | 0.013403 | [
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0.0299... | 0 | 0 | 0.147374 | -0.056246 | 0.147926 | -0.055555 | mattergen | mattergen_base |
mtgn_3428704_Ag2Br2N2 | Ag2 Br2 N2 | Ag4 Br4 N4 | C2/m | 12 | 0.003481 | 2025-11-05 14:45:06 | 1,064 | 1.855013 | 1.853989 | 1.805916 | 0.001025 | 0.048072 | 0.049097 | 0.049097 | -26.664026 | 0.008571 | 0.008576 | 0.005731 | -26.907539 | 0.001786 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.291321805618138, -0.0192268996157693, -0.8496635232701765], [-0.1586684057419576, 4.2854530788465715, -0.8699819170872585], [0.318536231962841, 0.3460221987270978, 11.079863373045423]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.291321805618138, -0.019226899615769316, -0.8496635232701765], [-0.1586684057419576, 4.2854530788465715, -0.8699819170872585], [0.31853623196284103, 0.3460221987270978, 11.079863373045423]], "pbc": [true, true, true], ... | 0.007626 | 0.008576 | [
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0.03... | 6 | 6 | 0.111128 | 0.044269 | 0.111092 | 0.044912 | mattergen | mattergen_base |
mtgn_3544024_Ge1Sb2I2 | Ge1 Sb2 I2 | Ge3 Sb6 I6 | R-3m | 166 | 0.001078 | 2025-11-05 15:25:31 | 1,064 | 3.757646 | 3.830405 | 3.349934 | 0.072759 | 0.480471 | 0.407712 | 0.480471 | -16.676711 | 0.099504 | 0.095395 | 0.142331 | -16.83592 | 0.002948 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.174037471621563, -0.0018260712059255, 0.6788548187177285], [2.033950757315026, 3.645054145866554, 0.6785255256490217], [0.075631582120375, 0.046099726209011, 12.723018989172507]], "pbc": [true, true, true], "a": 4.228... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.174037471621563, -0.0018260712059254924, 0.6788548187177285], [2.033950757315026, 3.645054145866554, 0.6785255256490217], [0.07563158212037505, 0.04609972620901101, 12.723018989172507]], "pbc": [true, true, true], "a"... | 0.11241 | 0.142331 | [
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0.05897845... | 1 | 1 | 0.343503 | 1.107535 | 0.351762 | 1.131526 | mattergen | mattergen_base |
mtgn_3076371_Te2H8 | Te2 H8 | Te2 H8 | P-1 | 2 | 0.000693 | 2025-11-05 14:46:36 | 1,064 | 2.555743 | 1.800777 | 1.48088 | 0.754967 | 0.319897 | 1.074863 | 1.074863 | -32.821204 | 3.770547 | 1.087059 | 0.392436 | -33.308846 | 0.036588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5873204532114125, -0.0688757301032786, -1.1243393487472102], [-0.0789518059998795, 4.254591305220789, 0.0120045891110453], [-0.4028365723816108, 0.0590829485172173, 9.412831240255196]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5873204532114125, -0.06887573010327862, -1.1243393487472102], [-0.0789518059998795, 4.254591305220789, 0.012004589111045308], [-0.4028365723816108, 0.059082948517217286, 9.412831240255196]], "pbc": [true, true, true],... | 1.750014 | 3.770547 | [
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mtgn_3619043_Y2I2O2 | Y2 I2 O2 | Y2 I2 O2 | Pmmn | 59 | 0.007669 | 2025-11-05 15:53:49 | 1,064 | 2.154284 | 1.920523 | 2.044216 | 0.23376 | 0.123692 | 0.110068 | 0.23376 | -41.958267 | 0.006151 | 0.003176 | 0.004305 | -41.848572 | 0.005803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9833128360383645, 0.0005925558451533, 0.0023654361455845], [-0.0006537515088803, 4.220388662912789, 0.0050187717820131], [-0.0009243993275455, -0.006225705311297, 10.885913385712541]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9833128360383645, 0.0005925558451532603, 0.0023654361455845334], [-0.0006537515088803494, 4.220388662912789, 0.005018771782013142], [-0.0009243993275455159, -0.006225705311296972, 10.885913385712541]], "pbc": [true, t... | 0.004544 | 0.006151 | [
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mtgn_792552_Bi2Cl2O2 | Bi2 Cl2 O2 | Bi6 Cl6 O6 | R-3m | 166 | 0.011537 | 2025-11-05 15:15:56 | 1,064 | 2.426703 | 2.427919 | 2.371597 | 0.001215 | 0.056322 | 0.055107 | 0.056322 | -28.41567 | 0.009457 | 0.009473 | 0.008454 | -28.522091 | 0.001226 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9574872588023666, 0.0039946169998678, 0.7868497836496571], [1.895895827090458, 3.4727962742110208, 0.7875626164577101], [0.0068007644607295, 0.0005030306815442, 10.320194459581304]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9574872588023666, 0.003994616999867806, 0.7868497836496571], [1.895895827090458, 3.4727962742110208, 0.7875626164577101], [0.006800764460729478, 0.0005030306815442484, 10.320194459581304]], "pbc": [true, true, true], ... | 0.009128 | 0.009473 | [
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0.00136... | 6 | 6 | 0.190558 | -0.00216 | 0.190504 | -0.001514 | mattergen | mattergen_base |
mtgn_1318354_Zn1F7 | Zn1 F7 | Zn1 F7 | P-1 | 2 | 0.008095 | 2025-11-05 15:57:43 | 1,064 | 1.599259 | 1.420862 | 1.716036 | 0.178397 | 0.295175 | 0.116778 | 0.295175 | -20.048117 | 0.93559 | 0.445363 | 0.308676 | -20.976595 | 0.041224 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.076426823373856, 0.1619083182715663, -0.1581144929096116], [-0.1325773821984887, 3.830529383693928, 0.7578492462091398], [-1.031163938376619, -1.0039625017194231, 11.47455652282055]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.076426823373856, 0.16190831827156635, -0.1581144929096116], [-0.1325773821984887, 3.830529383693928, 0.7578492462091398], [-1.031163938376619, -1.0039625017194231, 11.47455652282055]], "pbc": [true, true, true], "a": ... | 0.56321 | 0.93559 | [
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mtgn_794236_Sn2H6 | Sn2 H6 | Sn2 H6 | P-1 | 2 | 0.003403 | 2025-11-05 15:38:57 | 1,064 | 4.684124 | 4.75126 | 2.742573 | 0.067137 | 2.008687 | 1.94155 | 2.008687 | -27.60174 | 2.189364 | 2.013497 | 0.107272 | -28.108963 | 0.007453 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.190590454152214, 0.6806707925834593, -0.0704874453390195], [0.7746115302708624, 3.14807522733753, -0.3949897652867074], [-0.5799373408398598, 0.0601961587365166, 15.04851182261498]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.190590454152214, 0.6806707925834593, -0.07048744533901946], [0.7746115302708624, 3.14807522733753, -0.39498976528670743], [-0.5799373408398598, 0.06019615873651663, 15.04851182261498]], "pbc": [true, true, true], "a":... | 1.436711 | 2.189364 | [
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mtgn_1394933_Tl1Hg3H6 | Tl1 Hg3 H6 | Tl2 Hg6 H12 | Cm | 8 | 0.002787 | 2025-11-05 16:30:26 | 1,064 | 3.264165 | 2.578408 | 2.288666 | 0.685757 | 0.289742 | 0.975499 | 0.975499 | -22.754007 | 0.327526 | 2.152763 | 0.335698 | -23.393639 | 0.038155 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.353291208004735, -0.0004961793898636, -0.4395054939505253], [-0.1475323858546282, 5.374357306423276, -1.133546386640061], [-0.0215455436973772, -0.1855843912784149, 12.721235763358488]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.353291208004735, -0.0004961793898635504, -0.43950549395052535], [-0.14753238585462825, 5.374357306423276, -1.133546386640061], [-0.021545543697377198, -0.1855843912784149, 12.721235763358488]], "pbc": [true, true, tru... | 0.938662 | 2.152763 | [
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mtgn_3556661_Sb1H8 | Sb1 H8 | Sb1 H8 | P1 | 1 | 0.010764 | 2025-11-05 16:27:18 | 1,064 | 1.325445 | 1.482937 | 1.486171 | 0.157492 | 0.003233 | 0.160725 | 0.160725 | -30.291031 | 0.002263 | 0.001753 | 0.00185 | -30.382147 | 0.017424 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2001409892539288, 0.0713493705172654, -0.3070517084652156], [0.8154618207083731, 6.798511722543724, -0.1643923360916829], [-0.0287257377718302, -0.3114001442754823, 8.052591298419788]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2001409892539288, 0.07134937051726542, -0.30705170846521557], [0.8154618207083731, 6.798511722543724, -0.16439233609168288], [-0.028725737771830222, -0.3114001442754823, 8.052591298419788]], "pbc": [true, true, true],... | 0.001956 | 0.002263 | [
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-0.0... | 6 | 6 | 0.277435 | 0.258346 | 0.277392 | 0.258123 | mattergen | mattergen_base |
mtgn_599100_Mn2H2S2 | Mn2 H2 S2 | Mn8 H8 S8 | Fmmm | 69 | 0.001401 | 2025-11-05 16:27:21 | 1,064 | 2.128558 | 2.120666 | 2.145527 | 0.007892 | 0.024861 | 0.016969 | 0.024861 | -34.762507 | 1.355566 | 1.360964 | 0.211626 | -35.385517 | 0.001023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5209704124134524, -0.0014570807475197, -0.8111437442715757], [-0.1870421523727803, 3.51231108187583, -0.8229149544045202], [0.3524319720286221, 0.3791604450680635, 9.448046806710432]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5209704124134524, -0.0014570807475196615, -0.8111437442715757], [-0.18704215237278032, 3.51231108187583, -0.8229149544045202], [0.3524319720286221, 0.3791604450680635, 9.448046806710432]], "pbc": [true, true, true], "... | 0.976052 | 1.360964 | [
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0.03990657... | 6 | 6 | 0.654069 | 0.380229 | 0.653614 | 0.367991 | mattergen | mattergen_base |
mtgn_576573_Bi2Te2I2 | Bi2 Te2 I2 | Bi4 Te4 I4 | C2/m | 12 | -0.000275 | 2025-11-05 16:30:34 | 1,064 | 3.126928 | 3.12587 | 2.735034 | 0.001058 | 0.390836 | 0.391894 | 0.391894 | -19.301774 | 0.058972 | 0.058832 | 0.078171 | -19.381124 | 0.016008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431908248753423, -0.0053589773123292, -0.0165348702086748], [-2.2119700480372666, 3.840800730089383, -0.0433265081765747], [0.0236870888576657, -0.005402833364994, 23.498726224857077]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431908248753423, -0.005358977312329242, -0.01653487020867476], [-2.2119700480372666, 3.840800730089383, -0.04332650817657468], [0.02368708885766571, -0.005402833364994046, 23.498726224857077]], "pbc": [true, true, tru... | 0.065325 | 0.078171 | [
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0.06958325... | 1 | 1 | 0.42687 | 0.189428 | 0.427757 | 0.198961 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_2877363_K2Sb2H11 | K2 Sb2 H11 | K2 Sb2 H11 | P1 | 1 | 0.004512 | 2025-11-05 16:48:55 | 1,064 | 2.843871 | 2.043103 | 2.789553 | 0.800768 | 0.74645 | 0.054318 | 0.800768 | -47.285324 | 0.720972 | 0.120699 | 0.645139 | -48.441628 | 0.128777 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.864610503478043, -0.1606263940272561, -1.68945039967788], [-0.1064119689838288, 7.930996735111359, -1.2765877007679167], [-0.2284475870852376, -0.5132260869317865, 6.631147501852115]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.864610503478043, -0.1606263940272561, -1.68945039967788], [-0.10641196898382885, 7.930996735111359, -1.2765877007679167], [-0.22844758708523763, -0.5132260869317865, 6.631147501852115]], "pbc": [true, true, true], "a"... | 0.495603 | 0.720972 | [
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-0.... | 6 | 6 | 0.342502 | 0.201764 | 0.354046 | 0.207647 | mattergen | mattergen_base |
mtgn_681478_Cd3N2 | Cd3 N2 | Cd6 N4 | Cm | 8 | 0.018615 | 2025-11-05 16:33:38 | 1,064 | 1.195341 | 1.225014 | 4.340523 | 0.029673 | 3.115509 | 3.145182 | 3.145182 | -18.403596 | 8.033899 | 8.008031 | 0.888222 | -18.868414 | 0.000421 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1098050361249894, -0.0709805174748487, -0.140974942908013], [-1.4696283154621994, 2.745926579960985, -0.0589478981801856], [-0.0319416391472565, -0.1588790531749519, 14.881356625604445]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1098050361249894, -0.07098051747484865, -0.14097494290801296], [-1.4696283154621994, 2.745926579960985, -0.05894789818018562], [-0.03194163914725645, -0.15887905317495193, 14.881356625604445]], "pbc": [true, true, tru... | 5.643384 | 8.033899 | [
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-... | 6 | 6 | 0.369912 | 0.688226 | 0.369364 | 0.688388 | mattergen | mattergen_base |
mtgn_802065_Rb4Te1H6Au1 | Rb4 Te1 H6 Au1 | Rb8 Te2 H12 Au2 | C2/m | 12 | -0.000857 | 2025-11-05 16:39:44 | 1,064 | 1.436518 | 1.734003 | 2.06203 | 0.297485 | 0.328027 | 0.625512 | 0.625512 | -34.207709 | 0.477161 | 0.487715 | 0.124368 | -35.054615 | 0.025074 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.724057093384318, -0.0420618035239898, -1.7846471946247264], [-3.1343172666844774, 5.149624166745003, 0.0066271990515354], [-0.0201790159186529, -0.0273695985843381, 10.364967094783804]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.724057093384318, -0.04206180352398978, -1.7846471946247264], [-3.1343172666844774, 5.149624166745003, 0.006627199051535393], [-0.020179015918652888, -0.027369598584338066, 10.364967094783804]], "pbc": [true, true, tru... | 0.363081 | 0.487715 | [
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-0.043... | 6 | 6 | 0.788183 | 0.340465 | 0.80351 | 0.340601 | mattergen | mattergen_base |
mtgn_3335496_Tl2Te2Cl3 | Tl2 Te2 Cl3 | Tl4 Te4 Cl6 | C2/m | 12 | 0.004446 | 2025-11-05 16:53:01 | 1,064 | 3.234966 | 2.683427 | 3.069388 | 0.551539 | 0.385962 | 0.165577 | 0.551539 | -20.897875 | 0.065596 | 0.231253 | 0.203086 | -21.121777 | 0.028193 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.148347817966666, 0.0026385984173332, 0.6797043279862409], [2.0265696886829585, 4.158856205288915, 0.6135086515105305], [-0.0977896500075293, -0.2988010666985905, 13.598751881110566]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.148347817966666, 0.0026385984173332238, 0.6797043279862409], [2.0265696886829585, 4.158856205288915, 0.6135086515105305], [-0.09778965000752932, -0.29880106669859047, 13.598751881110566]], "pbc": [true, true, true], "... | 0.166645 | 0.231253 | [
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0.... | 6 | 6 | 0.246386 | 0.104147 | 0.263474 | 0.107527 | mattergen | mattergen_base |
mtgn_3305907_Rb4Tl2Pt6 | Rb4 Tl2 Pt6 | Rb4 Tl2 Pt6 | Pmmn | 59 | 0.000175 | 2025-11-05 17:09:24 | 1,064 | 3.68655 | 3.448268 | 3.163592 | 0.238282 | 0.284676 | 0.522959 | 0.522959 | -46.975355 | 2.598337 | 4.443912 | 0.517892 | -47.218555 | 0.025491 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.581055443885648, 0.0004276185862311, 0.0008031743846612], [-0.0006146773391268, 5.414277206919082, -0.0026557879347117], [-0.0033379243126971, 0.0073883992130301, 14.290334733533843]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.581055443885648, 0.0004276185862311278, 0.0008031743846612391], [-0.0006146773391267964, 5.414277206919082, -0.002655787934711685], [-0.003337924312697083, 0.007388399213030145, 14.290334733533843]], "pbc": [true, tru... | 2.520047 | 4.443912 | [
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0.0... | 6 | 6 | 1.650573 | 3.140871 | 1.716282 | 3.169532 | mattergen | mattergen_base |
mtgn_3308564_Ag1Br4 | Ag1 Br4 | Ag1 Br4 | P-1 | 2 | 0.003943 | 2025-11-05 17:18:12 | 1,064 | 2.152852 | 2.048362 | 2.61681 | 0.104491 | 0.568449 | 0.463958 | 0.568449 | -9.962921 | 0.399842 | 0.041057 | 0.269622 | -10.142942 | 0.027103 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.855561445706736, 0.1465933936460158, 0.9207146905064382], [1.7270912668898148, 4.135780990346054, 0.5539522484455818], [0.6751827839070175, -0.3349179639045998, 11.33365772206938]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.855561445706736, 0.1465933936460158, 0.9207146905064382], [1.7270912668898148, 4.135780990346054, 0.5539522484455818], [0.6751827839070175, -0.3349179639045998, 11.33365772206938]], "pbc": [true, true, true], "a": 3.9... | 0.23684 | 0.399842 | [
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0.033796... | 6 | 6 | 0.324198 | 0.001434 | 0.36093 | -0.00014 | mattergen | mattergen_base |
mtgn_576801_Sb2Te2I2 | Sb2 Te2 I2 | Sb2 Te2 I2 | P3m1 | 156 | 0.001019 | 2025-11-05 17:07:29 | 1,064 | 4.415623 | 4.414064 | 3.619012 | 0.001559 | 0.795052 | 0.796611 | 0.796611 | -19.109714 | 0.152391 | 0.152513 | 0.178737 | -19.079634 | 0.001945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.314962608985054, 0.004983223894662, -0.0016040040703345], [-2.1633907629386426, 3.7337404545895816, -0.0015958287479673], [-0.0077226238533508, -0.019431373486258, 15.14637406185256]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.314962608985054, 0.004983223894661955, -0.0016040040703344557], [-2.1633907629386426, 3.7337404545895816, -0.0015958287479673474], [-0.007722623853350799, -0.019431373486257994, 15.14637406185256]], "pbc": [true, true... | 0.161213 | 0.178737 | [
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0.080425140... | 1 | 1 | 0.763241 | 1.035984 | 0.757167 | 1.041319 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_2950973_Na3Li1Ni1H2F2 | Na3 Li1 Ni1 H2 F2 | Na3 Li1 Ni1 H2 F2 | P3m1 | 156 | null | 2025-11-05 17:01:32 | 1,064 | 1.031338 | 1.022038 | 2.357519 | 0.0093 | 1.335481 | 1.32618 | 1.335481 | -32.068205 | 1.533153 | 1.528025 | 0.444853 | -32.389915 | 0.081278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.002470223517038, -0.0051940517341874, 0.0037915031615182], [1.5051708562790773, 2.597929955071957, 0.0029812121008211], [-0.0275059784584319, -0.0178386039688973, 14.609441135338027]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.002470223517038, -0.005194051734187365, 0.003791503161518191], [1.5051708562790773, 2.597929955071957, 0.002981212100821141], [-0.027505978458431852, -0.017838603968897315, 14.609441135338027]], "pbc": [true, true, tr... | 1.168677 | 1.533153 | [
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-0.074... | 6 | 6 | 0.131132 | 0.377284 | 0.120192 | 0.34232 | mattergen | mattergen_base |
mtgn_990087_Zn3S7 | Zn3 S7 | Zn3 S7 | P1 | 1 | 0.012373 | 2025-11-05 17:04:40 | 1,064 | 2.512201 | 2.626509 | 3.271263 | 0.114309 | 0.644754 | 0.759063 | 0.759063 | -35.807684 | 0.018768 | 0.065201 | 0.164508 | -36.118721 | 0.042566 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9542943052861554, -0.0525339492578599, 0.6373298397319817], [0.0069098362366927, 3.9718816168338917, 0.1710399648390874], [0.4550697283401871, 0.3360907964089059, 14.322549960742801]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9542943052861554, -0.05253394925785993, 0.6373298397319817], [0.006909836236692738, 3.9718816168338917, 0.17103996483908743], [0.4550697283401871, 0.3360907964089059, 14.322549960742801]], "pbc": [true, true, true], "... | 0.082826 | 0.164508 | [
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-0.01... | 6 | 6 | 0.137059 | 0.013852 | 0.13425 | 0.013105 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_728148_Cs2K2O2 | Cs2 K2 O2 | Cs6 K6 O6 | R-3m | 166 | -0.002233 | 2025-11-05 16:59:41 | 1,064 | 2.353364 | 2.349766 | 2.426744 | 0.003597 | 0.076978 | 0.073381 | 0.076978 | -19.720065 | 0.310194 | 0.310648 | 0.136706 | -19.965542 | 0.012361 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2997751612686645, 0.0002845792293911, 0.8785228721271401], [2.058206842747852, 3.7751731784633007, 0.8792233033602479], [-0.1284860600591194, -0.0818532405730258, 11.56548788259789]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2997751612686645, 0.0002845792293911385, 0.8785228721271401], [2.058206842747852, 3.7751731784633007, 0.8792233033602479], [-0.12848606005911942, -0.08185324057302582, 11.56548788259789]], "pbc": [true, true, true], "... | 0.252516 | 0.310648 | [
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-0.... | 0 | 0 | 0.294982 | 0.2654 | 0.285102 | 0.255674 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3380725_Cs2Ge2Pd2 | Cs2 Ge2 Pd2 | Cs2 Ge2 Pd2 | P4/nmm | 129 | 0.001712 | 2025-11-05 17:20:05 | 1,064 | 3.056079 | 3.059124 | 2.70821 | 0.003045 | 0.350914 | 0.347869 | 0.350914 | -23.17981 | 1.159492 | 1.160577 | 1.539319 | -23.518919 | 0.019206 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.473660492446571, 0.0097997708922502, -0.0065039175333217], [-0.0035711592108682, 4.475648716758157, -0.0029614441303461], [0.0066816274367004, 0.0064359325558494, 11.929461350605855]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.473660492446571, 0.009799770892250223, -0.006503917533321736], [-0.00357115921086822, 4.475648716758157, -0.002961444130346093], [0.006681627436700358, 0.006435932555849374, 11.929461350605855]], "pbc": [true, true, t... | 1.286463 | 1.539319 | [
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-0.08801... | 6 | 6 | 0.369907 | 0.489795 | 0.370489 | 0.48311 | mattergen | mattergen_base |
mtgn_612201_Bi2Te2Br1Cl1 | Bi2 Te2 Br1 Cl1 | Bi6 Te6 Br3 Cl3 | R3m | 160 | null | 2025-11-05 17:07:01 | 1,064 | 3.434393 | 3.46808 | 2.933107 | 0.033687 | 0.534973 | 0.501286 | 0.534973 | -20.851293 | 0.047505 | 0.049811 | 0.02678 | -20.815964 | 0.010813 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2536811216209, -0.0027147933648982, 0.6666389233083445], [2.076046368755981, 3.7126224493072293, 0.6694023317675911], [-0.1199729331973958, -0.0854983095992527, 14.620001723304638]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.260959111066914, -0.002590748413732489, 0.6678302502954764], [2.079694203658798, 3.7186173556788713, 0.6707028876390981], [-0.17235325017921663, -0.11605448596875773, 14.97890612964724]], "pbc": [true, true, true], "a... | 0.041366 | 0.049811 | [
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0.034908... | 1 | 1 | 0.492511 | 0.049073 | 0.505344 | 0.046901 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3604898_Zn2S2N2 | Zn2 S2 N2 | Zn4 S4 N4 | Cm | 8 | 0.016868 | 2025-11-05 17:26:37 | 1,064 | 2.122918 | 2.148809 | 1.919614 | 0.025891 | 0.229195 | 0.203304 | 0.229195 | -29.796757 | 0.008926 | 0.008865 | 0.004141 | -30.063301 | 0.005222 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9599574398698336, -0.0603662078844629, 0.0217305584151652], [-1.9301403363201266, 3.4650445153090796, -0.1315412013382772], [-0.0096449303626195, -0.128086954643246, 11.265220535584678]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9599574398698336, -0.0603662078844629, 0.021730558415165212], [-1.9301403363201266, 3.4650445153090796, -0.13154120133827718], [-0.009644930362619542, -0.12808695464324601, 11.265220535584678]], "pbc": [true, true, tr... | 0.007311 | 0.008926 | [
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0... | 6 | 6 | 0.06703 | -0.050777 | 0.066516 | -0.051446 | mattergen | mattergen_base |
mtgn_3570665_H8I2 | H8 I2 | H8 I2 | P1 | 1 | -0.000211 | 2025-11-05 17:26:42 | 1,064 | 2.252249 | 1.5109 | 1.54247 | 0.741349 | 0.031571 | 0.709778 | 0.741349 | -30.108984 | 0.03199 | 0.00417 | 0.003728 | -30.392733 | 0.031291 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.600934632120618, 0.3295296935873433, 1.1763252708679153], [1.92369573710586, 5.119680449793425, -0.1661412894616724], [-0.2618849476160897, -0.4297012741689147, 7.7346518474708]], "pbc": [true, true, true], "a": 5.732... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.600934632120618, 0.3295296935873433, 1.1763252708679153], [1.92369573710586, 5.119680449793425, -0.16614128946167242], [-0.26188494761608966, -0.42970127416891474, 7.7346518474708]], "pbc": [true, true, true], "a": 5.... | 0.013296 | 0.03199 | [
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mtgn_2921446_Ba3Sc2Br2O5 | Ba3 Sc2 Br2 O5 | Ba6 Sc4 Br4 O10 | I4/mmm | 139 | -0.000227 | 2025-11-05 17:29:14 | 1,064 | 2.059032 | 2.059008 | 2.060391 | 0.000024 | 0.001383 | 0.001359 | 0.001383 | -81.55955 | 0.003715 | 0.003715 | 0.003592 | -81.702095 | 0.005588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.222811417782052, 0.005843657142705, -0.6777381952811363], [-0.1147600079992082, 4.221580561087463, -0.6786389062598781], [0.0063407713880676, 0.0054391043518489, 13.499614250793595]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.222811417782052, 0.005843657142704998, -0.6777381952811363], [-0.11476000799920819, 4.221580561087463, -0.6786389062598781], [0.006340771388067623, 0.005439104351848862, 13.499614250793595]], "pbc": [true, true, true]... | 0.003674 | 0.003715 | [
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mtgn_1298715_In1Bi2I1O4 | In1 Bi2 I1 O4 | In1 Bi2 I1 O4 | P4/mmm | 123 | 0.003853 | 2025-11-05 17:43:55 | 1,064 | 2.701901 | 2.702123 | 2.618884 | 0.000222 | 0.083239 | 0.083017 | 0.083239 | -41.575686 | 0.013046 | 0.013045 | 0.012353 | -41.698784 | 0.001077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.893217264462579, -0.0003208055729574, -0.0006662200220421], [0.0003228544729263, 3.8940009729203635, -0.0003163221095601], [0.0020775063181819, -0.0016843331867898, 9.783066800870815]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.893217264462579, -0.0003208055729574004, -0.0006662200220420513], [0.0003228544729262665, 3.8940009729203635, -0.00031632210956008037], [0.0020775063181818977, -0.0016843331867898322, 9.783066800870815]], "pbc": [true... | 0.012815 | 0.013046 | [
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mtgn_630364_Sr2H2I2O2 | Sr2 H2 I2 O2 | Sr2 H2 I2 O2 | P-3m1 | 164 | 0.005187 | 2025-11-05 17:52:46 | 1,064 | 2.021192 | 2.021093 | 2.019929 | 0.000099 | 0.001164 | 0.001263 | 0.001263 | -37.542864 | 0.004255 | 0.004255 | 0.003713 | -37.587677 | 0.000836 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.335905320269771, 0.0104174141058156, -0.0085371624834255], [-2.1795680821727266, 3.7486213782555478, 0.0044574792617764], [0.0049036120832106, 0.0117180178807853, 11.001476834620586]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.335905320269771, 0.01041741410581562, -0.008537162483425488], [-2.1795680821727266, 3.7486213782555478, 0.004457479261776412], [0.004903612083210647, 0.011718017880785326, 11.001476834620586]], "pbc": [true, true, tru... | 0.004074 | 0.004255 | [
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0.0182... | 6 | 6 | 0.128702 | -0.01127 | 0.128468 | -0.01122 | mattergen | mattergen_base |
mtgn_1038302_Cs4Te4 | Cs4 Te4 | Cs8 Te8 | C2/c | 15 | -0.001978 | 2025-11-05 17:54:38 | 1,064 | 2.33226 | 2.339643 | 2.378719 | 0.007383 | 0.039076 | 0.046459 | 0.046459 | -22.646879 | 0.117633 | 0.115018 | 0.051015 | -23.206059 | 0.087223 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.257177131376023, -0.0348059078841722, -1.2949854472068396], [-0.293952996424027, 5.256449505982092, -1.2998761693048666], [0.2126674854405542, 0.2295091078082897, 14.434130704069752]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.257177131376023, -0.03480590788417223, -1.2949854472068396], [-0.293952996424027, 5.256449505982092, -1.2998761693048666], [0.21266748544055417, 0.2295091078082897, 14.434130704069752]], "pbc": [true, true, true], "a"... | 0.094555 | 0.117633 | [
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-0.07926... | 1 | 1 | 0.572812 | 0.197539 | 0.557023 | 0.204803 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_721734_Cs2Rb2O2 | Cs2 Rb2 O2 | Cs2 Rb2 O2 | P-3m1 | 164 | -0.000257 | 2025-11-05 17:48:31 | 1,064 | 2.180461 | 2.18076 | 2.732596 | 0.0003 | 0.551836 | 0.552135 | 0.552135 | -19.183914 | 0.433945 | 0.434298 | 0.400974 | -19.31299 | 0.001421 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.271906927842299, 0.0063674816558311, 0.0060123541896299], [-2.1413369215175497, 3.6964349466695006, -0.0058865340328938], [0.0129316240160594, -0.004089989250414, 14.69308957138948]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.271906927842299, 0.006367481655831121, 0.006012354189629939], [-2.1413369215175497, 3.6964349466695006, -0.005886534032893754], [0.012931624016059405, -0.004089989250413952, 14.69308957138948]], "pbc": [true, true, tr... | 0.423072 | 0.434298 | [
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... | 6 | 6 | 0.377975 | 0.366824 | 0.378197 | 0.367868 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_803377_K2O4F2 | K2 O4 F2 | K4 O8 F4 | C2/m | 12 | 0.009307 | 2025-11-05 18:55:45 | 1,064 | 0.870571 | 1.898644 | 2.681239 | 1.028073 | 0.782594 | 1.810668 | 1.810668 | -35.011391 | 0.204923 | 0.637534 | 0.836684 | -36.127941 | 0.142142 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.36444436326949, -0.0082696873233349, -0.0237298898605788], [-2.1715822818105215, 3.902110085709276, -0.4082787448373494], [0.0485583407862018, 0.049210329002082, 11.30806808527416]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.36444436326949, -0.008269687323334853, -0.02372988986057875], [-2.1715822818105215, 3.902110085709276, -0.40827874483734944], [0.04855834078620178, 0.04921032900208197, 11.30806808527416]], "pbc": [true, true, true], ... | 0.559714 | 0.836684 | [
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-0.15043... | 6 | 6 | 0.4292 | 0.040824 | 0.398886 | 0.068152 | mattergen | mattergen_base |
mtgn_3312106_Pb2N2Cl4 | Pb2 N2 Cl4 | Pb2 N2 Cl4 | P1 | 1 | 0.009491 | 2025-11-05 18:01:56 | 1,064 | 1.900296 | 1.914817 | 1.893627 | 0.014521 | 0.021191 | 0.006669 | 0.021191 | -37.492067 | 0.005026 | 0.00504 | 0.004726 | -37.793819 | 0.068124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.236626783437086, 0.0100431576974436, -0.0318551160642128], [-0.0019844798520188, 4.235120100286469, -0.1900661912012701], [-0.035849028209389, -0.4085088103037065, 15.535500439714083]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.236626783437086, 0.010043157697443635, -0.03185511606421277], [-0.0019844798520188105, 4.235120100286469, -0.19006619120127008], [-0.035849028209388976, -0.4085088103037065, 15.535500439714083]], "pbc": [true, true, t... | 0.004931 | 0.00504 | [
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-... | 6 | 6 | 0.066325 | -0.024013 | 0.074794 | -0.026913 | mattergen | mattergen_base |
mtgn_876610_Mo1S2 | Mo1 S2 | Mo1 S2 | P-6m2 | 187 | -0.000002 | 2025-11-05 18:49:37 | 1,064 | 2.16796 | 2.168352 | 1.61289 | 0.000392 | 0.555462 | 0.55507 | 0.555462 | -21.795653 | 0.030812 | 0.030807 | 0.003751 | -21.723598 | 0.000961 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1879568818884985, -0.0080436865582126, -0.0065130445031838], [1.600477093601467, 2.757644116502858, 0.0361350461163126], [0.0614097227118512, -0.0145599128734932, 29.129029558992286]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1879568818884985, -0.008043686558212608, -0.006513044503183835], [1.600477093601467, 2.757644116502858, 0.03613504611631262], [0.06140972271185116, -0.01455991287349318, 29.129029558992286]], "pbc": [true, true, true]... | 0.02179 | 0.030812 | [
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0.1956726... | 6 | 6 | 0.74001 | 0.026956 | 0.738125 | 0.027574 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_590338_Sb2Te2I1Br1 | Sb2 Te2 I1 Br1 | Sb2 Te2 I1 Br1 | P3m1 | 156 | null | 2025-11-05 18:04:40 | 1,064 | 3.857952 | 3.859743 | 3.009837 | 0.001791 | 0.849906 | 0.848115 | 0.849906 | -19.569633 | 0.10814 | 0.107326 | 0.061 | -19.514721 | 0.003549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.267870098687679, 0.0012303224248339, 0.000748402243628], [-2.1265338686943687, 3.7006739482857287, -0.0095282192984475], [0.0192582733085343, -0.0132601143749308, 17.250699839514343]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.267870098687679, 0.0012303224248339125, 0.0007484022436279892], [-2.1265338686943687, 3.7006739482857287, -0.009528219298447523], [0.01925827330853429, -0.013260114374930757, 17.250699839514343]], "pbc": [true, true, ... | 0.092155 | 0.10814 | [
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0.0632196... | 1 | 1 | 0.468745 | 0.753425 | 0.472382 | 0.769395 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_2852417_Rb2Na2O2 | Rb2 Na2 O2 | Rb6 Na6 O6 | R-3m | 166 | -0.000362 | 2025-11-05 18:10:00 | 1,064 | 1.940514 | 1.946269 | 1.876321 | 0.005756 | 0.069949 | 0.064193 | 0.069949 | -20.810243 | 0.568149 | 0.555216 | 1.279445 | -20.895452 | 0.020967 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.971047970859389, -0.0011809032649333, 0.7885515181750002], [1.9072957445729837, 3.48334531965025, 0.789513673250146], [-0.0747947215084373, -0.0446757234604334, 10.749450896791977]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.971047970859389, -0.0011809032649332753, 0.7885515181750002], [1.9072957445729837, 3.48334531965025, 0.789513673250146], [-0.07479472150843734, -0.044675723460433414, 10.749450896791977]], "pbc": [true, true, true], "... | 0.800937 | 1.279445 | [
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-... | 0 | 0 | 0.176552 | 0.172526 | 0.15978 | 0.156522 | mattergen | mattergen_base |
mtgn_3074474_Cs4H4 | Cs4 H4 | Cs4 H4 | P6_3/mmc | 194 | 0.000604 | 2025-11-05 18:21:01 | 1,064 | 1.809318 | 1.809346 | 1.821661 | 0.000028 | 0.012314 | 0.012342 | 0.012342 | -18.16662 | 0.005776 | 0.005776 | 0.006862 | -18.277725 | 0.002941 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.536130735882053, -0.0003061063658107, -0.0045903299737211], [-2.266087608813593, 3.9282313109079277, 0.002936580200322], [0.0127408004522719, -0.001164637090433, 15.25941224017393]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.536130735882053, -0.0003061063658107387, -0.0045903299737211035], [-2.266087608813593, 3.9282313109079277, 0.002936580200321963], [0.012740800452271885, -0.0011646370904329778, 15.25941224017393]], "pbc": [true, true,... | 0.006138 | 0.006862 | [
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-0.12894... | 6 | 6 | 0.287066 | 0.693765 | 0.287028 | 0.694075 | mattergen | mattergen_base |
mtgn_563808_Te2W2S4 | Te2 W2 S4 | Te2 W2 S4 | P3m1 | 156 | 0.008958 | 2025-11-05 18:14:14 | 1,064 | 2.093266 | 2.064762 | 1.843562 | 0.028503 | 0.2212 | 0.249703 | 0.249703 | -52.826437 | 0.31458 | 0.327786 | 0.149737 | -52.946987 | 0.016894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1928015306049393, 0.000978613680641, -0.001856280180753], [-1.5971780737468826, 2.7645379574370756, -0.0125753643453148], [-0.0006485413182565, 0.0515208567786778, 33.350243932131924]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1928015306049393, 0.0009786136806410228, -0.0018562801807530396], [-1.5971780737468826, 2.7645379574370756, -0.012575364345314758], [-0.000648541318256484, 0.05152085677867784, 33.350243932131924]], "pbc": [true, true... | 0.264034 | 0.327786 | [
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0.18880231... | 6 | 6 | 1.048513 | 0.218163 | 1.046166 | 0.219173 | mattergen | chemical_system_energy_above_hull |
mtgn_3313328_Cs6Bi6Au4 | Cs6 Bi6 Au4 | Cs12 Bi12 Au8 | Cmcm | 63 | 0.000351 | 2025-11-05 18:43:20 | 1,064 | 1.965104 | 3.050856 | 3.501146 | 1.085753 | 0.450289 | 1.536042 | 1.536042 | -46.48167 | 1.045721 | 0.324384 | 0.683391 | -47.141312 | 0.015657 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.549859456399112, -0.0020541403629169, -0.0002621451193325], [-2.7730000948239995, 6.767421362580092, -0.0299545031358314], [-8.24089762403e-05, 0.057779851215267, 19.54426351696383]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.549859456399112, -0.002054140362916933, -0.0002621451193324662], [-2.7730000948239995, 6.767421362580092, -0.02995450313583136], [-8.240897624030078e-05, 0.057779851215266985, 19.54426351696383]], "pbc": [true, true, ... | 0.684499 | 1.045721 | [
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-0.0875... | 6 | 6 | 0.560393 | 1.023519 | 0.56611 | 1.034592 | mattergen | mattergen_base |
mtgn_3562040_Sn2Br4 | Sn2 Br4 | Sn6 Br12 | R-3m | 166 | 0.00001 | 2025-11-05 18:20:28 | 1,064 | 2.431201 | 2.426961 | 2.295847 | 0.00424 | 0.131114 | 0.135354 | 0.135354 | -18.969104 | 0.011805 | 0.011784 | 0.01065 | -19.288507 | 0.002183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.38885343107907, 0.0093757812707664, -0.0035897269346874], [-2.198977202819811, 3.7339216735206526, -0.6887437030805633], [0.0205109331448848, 0.0508341937213074, 14.136738154459264]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.38885343107907, 0.009375781270766442, -0.003589726934687395], [-2.198977202819811, 3.7339216735206526, -0.6887437030805633], [0.020510933144884818, 0.050834193721307416, 14.136738154459264]], "pbc": [true, true, true]... | 0.011413 | 0.011805 | [
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0.018... | 6 | 6 | 0.147433 | 0.05718 | 0.150063 | 0.061022 | mattergen | mattergen_base |
mtgn_3159283_Al2Ge2Te2 | Al2 Ge2 Te2 | Al6 Ge6 Te6 | R-3m | 166 | 0.000062 | 2025-11-05 18:30:58 | 1,064 | 3.586643 | 3.821806 | 3.270853 | 0.235163 | 0.550954 | 0.31579 | 0.550954 | -24.447203 | 0.082501 | 0.135656 | 0.048749 | -24.560341 | 0.003991 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.122830181920366, 0.0021430019253185, -0.0132450205198794], [-2.065547084466998, 3.503287476432635, -0.6840987122271354], [0.0083682885973287, 0.0449049762072639, 12.641514917249443]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.122830181920366, 0.002143001925318507, -0.013245020519879382], [-2.065547084466998, 3.503287476432635, -0.6840987122271354], [0.008368288597328742, 0.04490497620726385, 12.641514917249443]], "pbc": [true, true, true],... | 0.088968 | 0.135656 | [
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0.08470820... | 6 | 6 | 0.250312 | 0.140275 | 0.249414 | 0.136895 | mattergen | mattergen_base |
mtgn_2860620_Ge4Te7As1 | Ge4 Te7 As1 | Ge4 Te7 As1 | P3m1 | 156 | 0.000609 | 2025-11-05 18:14:28 | 1,064 | 4.176298 | 4.210587 | 3.842244 | 0.034289 | 0.368343 | 0.334054 | 0.368343 | -45.014029 | 2.346181 | 2.276037 | 1.434969 | -45.491734 | 0.035562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.094705113310526, -0.0017759247178363, 0.000124127522576], [-2.0459625370415635, 3.5470162455880567, 0.000150840730428], [-0.003313370297112, -0.0064476751257866, 24.03174187931472]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.094705113310526, -0.001775924717836269, 0.00012412752257602653], [-2.0459625370415635, 3.5470162455880567, 0.00015084073042795828], [-0.003313370297111962, -0.006447675125786613, 24.03174187931472]], "pbc": [true, tru... | 2.019062 | 2.346181 | [
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0.095292... | 1 | 1 | 1.247159 | 1.594851 | 1.263357 | 1.590744 | mattergen | mattergen_base |
mtgn_3321617_Zn2N4 | Zn2 N4 | Zn2 N4 | P3m1 | 156 | 0.033339 | 2025-11-05 18:05:51 | 1,064 | 4.031562 | 4.014677 | 2.072881 | 0.016885 | 1.941796 | 1.958681 | 1.958681 | -34.16562 | 2.369218 | 2.30168 | 0.092384 | -34.578266 | 0.012013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.161460404564594, -0.0036874081222415, 0.003860411607014], [-1.5728008863875198, 2.741388629588254, 0.0072924162838892], [-0.07802749837848, -0.0267796494831595, 18.72533932032062]], "pbc": [true, true, true], "a": 3.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.161460404564594, -0.003687408122241544, 0.003860411607014008], [-1.5728008863875198, 2.741388629588254, 0.007292416283889238], [-0.07802749837848, -0.02677964948315953, 18.72533932032062]], "pbc": [true, true, true], ... | 1.58776 | 2.369218 | [
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-0.026423... | 6 | 6 | 0.358316 | 0.065937 | 0.360048 | 0.065442 | mattergen | mattergen_base |
mtgn_661457_Cd2H1N2O1 | Cd2 H1 N2 O1 | Cd2 H1 N2 O1 | P3m1 | 156 | 0.016397 | 2025-11-05 19:27:43 | 1,064 | 0.705125 | 0.67386 | 2.250539 | 0.031265 | 1.576679 | 1.545414 | 1.576679 | -28.306886 | 1.356356 | 1.413573 | 0.524141 | -28.811872 | 0.008219 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5124900379167125, 0.0028093891675136, -0.0073667610354062], [1.7531700980589977, 3.0464472737021673, 0.0111919141122521], [-0.0539917447080196, -0.0149931576490596, 11.992817774457592]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5124900379167125, 0.0028093891675135623, -0.007366761035406203], [1.7531700980589977, 3.0464472737021673, 0.011191914112252132], [-0.0539917447080196, -0.014993157649059648, 11.992817774457592]], "pbc": [true, true, t... | 1.098023 | 1.413573 | [
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-0.... | 6 | 6 | 0.277711 | 0.121777 | 0.278363 | 0.124879 | mattergen | mattergen_base |
mtgn_989630_Ge3Sb1Te5 | Ge3 Sb1 Te5 | Ge3 Sb1 Te5 | P3m1 | 156 | 0.000203 | 2025-11-05 19:31:16 | 1,064 | 5.475196 | 5.484414 | 5.950634 | 0.009217 | 0.46622 | 0.475437 | 0.475437 | -34.159607 | 0.940359 | 0.94403 | 0.457976 | -34.353947 | 0.035228 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.220537761039029, -0.0012794248234438, -0.0016079890810512], [-2.109045642784902, 3.655676571205529, 0.0011702722060466], [0.0107362455058851, -0.0069739934060123, 17.48919478312319]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.220537761039029, -0.0012794248234438321, -0.0016079890810511879], [-2.109045642784902, 3.655676571205529, 0.0011702722060465513], [0.010736245505885075, -0.006973993406012347, 17.48919478312319]], "pbc": [true, true, ... | 0.780788 | 0.94403 | [
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0.092989984... | 1 | 1 | 0.891376 | 1.694242 | 0.898837 | 1.671724 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3595592_Ce3N3F2 | Ce3 N3 F2 | Ce3 N3 F2 | P3m1 | 156 | 0.004628 | 2025-11-05 19:08:03 | 1,064 | 3.172765 | 3.173499 | 2.997831 | 0.000734 | 0.175667 | 0.174933 | 0.175667 | -64.343161 | 0.334866 | 0.335103 | 0.345967 | -64.68821 | 0.004415 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.889858646339947, 0.0012010964969078, 0.0015875930632627], [-1.9463163841334357, 3.3690231493808915, -0.0015057349968541], [-0.0043206461404299, 0.0058535048754304, 9.987102093677738]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.889858646339947, 0.0012010964969078179, 0.0015875930632626802], [-1.9463163841334357, 3.3690231493808915, -0.0015057349968540885], [-0.004320646140429889, 0.005853504875430412, 9.987102093677738]], "pbc": [true, true,... | 0.338645 | 0.345967 | [
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-... | 6 | 6 | 0.128242 | 0.031151 | 0.127576 | 0.034033 | mattergen | mattergen_base |
mtgn_631916_Rb6Sb6Au4 | Rb6 Sb6 Au4 | Rb12 Sb12 Au8 | Cmcm | 63 | 0.001198 | 2025-11-05 19:22:51 | 1,064 | 1.088638 | 2.836241 | 3.505533 | 1.747603 | 0.669292 | 2.416895 | 2.416895 | -49.491851 | 1.000516 | 0.294721 | 0.593262 | -50.084694 | 0.0614 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.868313727970079, -0.0027818769762479, -0.0010480922631365], [-2.4326828056767154, 6.8268475569244, -0.2065079582353777], [0.0046094652043063, 0.5390108705155104, 19.653696097984596]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.868313727970079, -0.002781876976247937, -0.0010480922631365493], [-2.4326828056767154, 6.8268475569244, -0.20650795823537768], [0.004609465204306252, 0.5390108705155104, 19.653696097984596]], "pbc": [true, true, true]... | 0.6295 | 1.000516 | [
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mtgn_675062_Cs2Rb1Cd2Au2 | Cs2 Rb1 Cd2 Au2 | Cs6 Rb3 Cd6 Au6 | R-3m | 166 | -0.000706 | 2025-11-05 19:21:27 | 1,064 | 2.530513 | 2.695899 | 1.578858 | 0.165387 | 1.117041 | 0.951655 | 1.117041 | -12.14288 | 0.723668 | 0.721577 | 0.68483 | -12.684697 | 0.024766 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.890203285276093, 0.0014176733650645, 0.7892300377948908], [2.3791364011013916, 4.274473017267459, 0.7869325249228328], [-0.0187370225466016, -0.0077023905125199, 15.678234866932895]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.890203285276093, 0.0014176733650645256, 0.7892300377948908], [2.3791364011013916, 4.274473017267459, 0.7869325249228328], [-0.01873702254660157, -0.00770239051251985, 15.678234866932895]], "pbc": [true, true, true], "... | 0.710025 | 0.723668 | [
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-0.116... | 6 | 6 | 0.413523 | 1.832761 | 0.412184 | 1.840824 | mattergen | mattergen_base |
mtgn_3670036_Sn2N2 | Sn2 N2 | Sn6 N6 | R-3m | 166 | 0.024429 | 2025-11-05 19:11:19 | 1,064 | 2.330775 | 2.32305 | 3.449432 | 0.007724 | 1.126382 | 1.118657 | 1.126382 | -23.696619 | 2.196523 | 2.220938 | 0.934603 | -24.215618 | 0.004181 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.24768938785501, -0.0026265154018058, 0.4692978911781366], [1.5933083229611713, 2.8309564166022443, 0.4649688541505012], [-0.1708256251489048, -0.1077068387077802, 12.987195177370928]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.24768938785501, -0.002626515401805789, 0.46929789117813664], [1.5933083229611713, 2.8309564166022443, 0.46496885415050115], [-0.1708256251489048, -0.10770683870778017, 12.987195177370928]], "pbc": [true, true, true], ... | 1.784021 | 2.220938 | [
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0.0442... | 6 | 6 | 0.38357 | 1.083443 | 0.383405 | 1.094941 | mattergen | mattergen_base |
mtgn_3332922_K5Rb2Au1O2 | K5 Rb2 Au1 O2 | K5 Rb2 Au1 O2 | P4/mmm | 123 | -0.000332 | 2025-11-05 19:16:03 | 1,064 | 0.613092 | 0.613092 | 0.766091 | 0 | 0.152999 | 0.152999 | 0.152999 | -26.929288 | 1.301761 | 1.302414 | 1.008561 | -27.585394 | 0.003221 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3910436191115085, -0.0071532604603371, 0.0261615801084287], [0.0076635496578203, 5.389484675119115, 0.0083608732941153], [-0.0284234597024332, -0.0283908798544915, 15.69182378752408]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3910436191115085, -0.007153260460337099, 0.02616158010842874], [0.007663549657820259, 5.389484675119115, 0.008360873294115343], [-0.028423459702433217, -0.02839087985449148, 15.69182378752408]], "pbc": [true, true, tr... | 1.204246 | 1.302414 | [
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-0.... | 6 | 6 | 0.390608 | 1.520988 | 0.390467 | 1.523933 | mattergen | mattergen_base |
mtgn_860827_K4Rb1Br5 | K4 Rb1 Br5 | K12 Rb3 Br15 | R-3m | 166 | 0.000046 | 2025-11-05 20:17:04 | 1,064 | 1.653512 | 1.653633 | 1.653059 | 0.000121 | 0.000575 | 0.000454 | 0.000575 | -30.99393 | 0.001875 | 0.001875 | 0.001875 | -31.220415 | 0.002544 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.761173048900325, -0.0048657386369568, 0.5938102107523288], [2.3470363760005717, 4.142119843768098, 0.5922201566068974], [-0.0380618548939191, -0.0156212152659853, 19.655689274109854]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.761173048900325, -0.00486573863695682, 0.5938102107523288], [2.3470363760005717, 4.142119843768098, 0.5922201566068974], [-0.0380618548939191, -0.015621215265985262, 19.655689274109854]], "pbc": [true, true, true], "a... | 0.001875 | 0.001875 | [
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-0.... | 6 | 6 | 0.169716 | 0.063681 | 0.169746 | 0.063674 | mattergen | mattergen_base |
mtgn_3135131_Li2H4 | Li2 H4 | Li4 H8 | C2/m | 12 | 0.008437 | 2025-11-05 20:05:34 | 1,064 | 1.553836 | 1.576739 | 1.617872 | 0.022903 | 0.041133 | 0.064036 | 0.064036 | -18.666496 | 0.002446 | 0.002505 | 0.003121 | -18.691456 | 0.027006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1921338934865418, -0.0119707806441057, 0.0890140120394685], [1.599245915226305, 2.7267648704736196, 0.4943308418814713], [-0.0881073802490905, 0.0237037779041322, 8.167463885907653]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1921338934865418, -0.011970780644105707, 0.08901401203946853], [1.599245915226305, 2.7267648704736196, 0.49433084188147125], [-0.08810738024909054, 0.023703777904132247, 8.167463885907653]], "pbc": [true, true, true],... | 0.002691 | 0.003121 | [
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mtgn_3317432_Sc1Zn1Cu1O3 | Sc1 Zn1 Cu1 O3 | Sc1 Zn1 Cu1 O3 | P3m1 | 156 | null | 2025-11-05 20:01:59 | 1,064 | 2.478072 | 2.477931 | 2.283655 | 0.000141 | 0.194276 | 0.194418 | 0.194418 | -38.282205 | 0.015556 | 0.015557 | 0.008845 | -38.956699 | 0.002888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2537231407395177, 0.0003346252073245, -0.0013841518546927], [-1.62675709559219, 2.8170553701028314, 0.0010143921719182], [0.0049040989700518, 0.0043992077655829, 8.393183874346365]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2537231407395177, 0.0003346252073245207, -0.0013841518546926785], [-1.62675709559219, 2.8170553701028314, 0.001014392171918184], [0.004904098970051799, 0.004399207765582876, 8.393183874346365]], "pbc": [true, true, tr... | 0.01332 | 0.015557 | [
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mtgn_3442376_Ca1Hg1Sb2O4 | Ca1 Hg1 Sb2 O4 | Ca1 Hg1 Sb2 O4 | P4/mmm | 123 | null | 2025-11-05 19:47:59 | 1,064 | 2.625811 | 2.625773 | 2.696171 | 0.000038 | 0.070398 | 0.07036 | 0.070398 | -42.996003 | 0.019613 | 0.019613 | 0.140143 | -43.444317 | 0.003171 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.788330710170271, -0.0003537622527077, -0.0009304024764993], [0.000345079095996, 3.7883543106826645, -0.0009480837975677], [0.0038340763597745, 0.003268680720708, 10.819345470918286]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.788330710170271, -0.0003537622527077243, -0.0009304024764993351], [0.0003450790959959668, 3.7883543106826645, -0.00094808379756773], [0.00383407635977453, 0.0032686807207080427, 10.819345470918286]], "pbc": [true, tru... | 0.05979 | 0.140143 | [
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mtgn_2949648_Sc2As1Cl2 | Sc2 As1 Cl2 | Sc6 As3 Cl6 | R-3m | 166 | -0.000016 | 2025-11-05 20:14:24 | 1,064 | 2.950451 | 2.921883 | 3.964872 | 0.028568 | 1.042989 | 1.014421 | 1.042989 | -29.520325 | 0.152841 | 0.142477 | 0.494984 | -29.777105 | 0.004143 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.731868469732255, 0.0020386338134749, 0.7004921754662675], [1.7980214644412469, 3.271279537052772, 0.7009851394092841], [0.0541522528950523, 0.0298156174584812, 9.868113907196168]], "pbc": [true, true, true], "a": 3.79... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.731868469732255, 0.0020386338134749365, 0.7004921754662675], [1.7980214644412469, 3.271279537052772, 0.7009851394092841], [0.054152252895052266, 0.02981561745848118, 9.868113907196168]], "pbc": [true, true, true], "a"... | 0.263434 | 0.494984 | [
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mtgn_877383_W1S2 | W1 S2 | W1 S2 | P-6m2 | 187 | 0.000003 | 2025-11-05 20:03:50 | 1,064 | 3.184301 | 3.184929 | 2.310072 | 0.000628 | 0.874857 | 0.874229 | 0.874857 | -23.717634 | 0.035691 | 0.035699 | 0.005714 | -23.686953 | 0.001688 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1905602795928845, -0.0151091741708776, -0.0262605472776857], [1.606881939019016, 2.757241223717659, 0.0168817096235017], [0.0279723279115888, 0.0005127840604139, 10.136645890663948]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1905602795928845, -0.01510917417087758, -0.026260547277685713], [1.606881939019016, 2.757241223717659, 0.016881709623501728], [0.027972327911588848, 0.0005127840604138901, 10.136645890663948]], "pbc": [true, true, tru... | 0.025701 | 0.035699 | [
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0.23778... | 6 | 6 | 0.860787 | 0.060084 | 0.855234 | 0.061507 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_3043957_Cs2Bi2S4 | Cs2 Bi2 S4 | Cs2 Bi2 S4 | P6_3/mmc | 194 | -0.000015 | 2025-11-05 19:42:55 | 1,064 | 3.267362 | 3.268219 | 2.841088 | 0.000857 | 0.427131 | 0.426274 | 0.427131 | -32.070398 | 0.038119 | 0.038109 | 0.021875 | -32.117855 | 0.002275 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2406185363111035, 0.0001444839200932, -0.0010462697933285], [-2.1191841671311797, 3.6741335030405233, 0.0025132732181054], [0.0020769510339602, -0.0060333880604183, 16.024860006652826]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2406185363111035, 0.00014448392009322854, -0.001046269793328488], [-2.1191841671311797, 3.6741335030405233, 0.00251327321810539], [0.002076951033960162, -0.006033388060418264, 16.024860006652826]], "pbc": [true, true,... | 0.032701 | 0.038119 | [
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mtgn_1390966_Pb4Br8 | Pb4 Br8 | Pb12 Br24 | R-3m | 166 | 0.000029 | 2025-11-05 20:01:04 | 1,064 | 2.289034 | 2.28969 | 2.154682 | 0.000655 | 0.135008 | 0.134353 | 0.135008 | -38.800191 | 0.008847 | 0.008866 | 0.00731 | -39.22065 | 0.004035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.455786715024085, 0.0010581687243569, 0.373142740045343], [2.2104019163954853, 3.86781778923449, 0.3741105049261945], [-0.0516533264483242, -0.0371868413437904, 27.882385372382927]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.455786715024085, 0.001058168724356914, 0.37314274004534304], [2.2104019163954853, 3.86781778923449, 0.37411050492619446], [-0.05165332644832422, -0.03718684134379036, 27.882385372382927]], "pbc": [true, true, true], "... | 0.008341 | 0.008866 | [
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mtgn_2851740_Rb2Mg2Hg2As2 | Rb2 Mg2 Hg2 As2 | Rb2 Mg2 Hg2 As2 | P4/nmm | 129 | null | 2025-11-05 19:39:58 | 1,064 | 2.43496 | 2.435161 | 1.856453 | 0.000201 | 0.578708 | 0.578506 | 0.578708 | -18.525184 | 0.490131 | 0.490111 | 1.435695 | -19.005642 | 0.007446 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5369689802408075, -0.0021378527034807, 0.0008087884236698], [0.0029285292972592, 4.5371857545073935, -0.0002909625850228], [-0.0003674787130664, 0.0032409339715211, 13.14327449571167]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5369689802408075, -0.002137852703480662, 0.0008087884236697777], [0.0029285292972591717, 4.5371857545073935, -0.0002909625850227718], [-0.0003674787130664069, 0.0032409339715210967, 13.14327449571167]], "pbc": [true, ... | 0.805312 | 1.435695 | [
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0.002488... | 6 | 6 | 1.021882 | 0.297992 | 1.017379 | 0.298226 | mattergen | mattergen_base |
mtgn_1294162_In2N2 | In2 N2 | In2 N2 | P-3m1 | 164 | 0.019315 | 2025-11-05 20:18:26 | 1,064 | 1.720874 | 1.710533 | 3.409051 | 0.010341 | 1.698518 | 1.688177 | 1.698518 | -21.329834 | 1.006582 | 0.973819 | 0.778736 | -21.768848 | 0.017864 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3069734805343933, -0.0954722089615021, 0.0073263548732673], [-1.5724033758744096, 2.9182774306832266, 0.0469137912830031], [-0.1137301375480638, -0.2167922431018174, 12.577315979862636]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3069734805343933, -0.09547220896150209, 0.007326354873267321], [-1.5724033758744096, 2.9182774306832266, 0.04691379128300311], [-0.1137301375480638, -0.2167922431018174, 12.577315979862636]], "pbc": [true, true, true]... | 0.919712 | 1.006582 | [
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-0.... | 6 | 6 | 0.270395 | 0.29632 | 0.268193 | 0.312699 | mattergen | mattergen_base |
mtgn_3617860_Na4Tl2O4F2 | Na4 Tl2 O4 F2 | Na4 Tl2 O4 F2 | P-3m1 | 164 | null | 2025-11-05 23:02:42 | 1,064 | 2.328366 | 2.328711 | 2.191622 | 0.000346 | 0.137089 | 0.136744 | 0.137089 | -52.887276 | 0.047823 | 0.047924 | 0.026601 | -53.072227 | 0.018036 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4004592838745102, 0.0029157171377638, 0.0033318285866043], [-1.70414995532781, 2.942479386968726, -0.0032000082124861], [-0.0121870617869758, 0.005436615484615, 16.535785114975564]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4004592838745102, 0.0029157171377637917, 0.0033318285866042576], [-1.70414995532781, 2.942479386968726, -0.0032000082124861457], [-0.012187061786975765, 0.005436615484614955, 16.535785114975564]], "pbc": [true, true, ... | 0.040783 | 0.047924 | [
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-0... | 6 | 6 | 0.148987 | 0.244956 | 0.155614 | 0.281594 | mattergen | mattergen_base |
mtgn_3503603_Rb2Mo1W1O6F2 | Rb2 Mo1 W1 O6 F2 | Rb4 Mo2 W2 O12 F4 | Cm | 8 | null | 2025-11-05 22:45:16 | 1,064 | 2.640044 | 2.641494 | 2.08735 | 0.00145 | 0.554144 | 0.552694 | 0.554144 | -86.196693 | 0.092385 | 0.093224 | 0.005509 | -75.265366 | 0.011382 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8769079906354698, -0.0094832567857132, -0.010033233808508], [-0.0049112975118852, 3.8778419974121867, 0.0121491198253544], [-0.026617477776806, 0.0301528014706365, 13.446149155270605]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8769079906354698, -0.009483256785713224, -0.010033233808508013], [-0.004911297511885221, 3.8778419974121867, 0.012149119825354411], [-0.026617477776806012, 0.0301528014706365, 13.446149155270605]], "pbc": [true, true,... | 0.063706 | 0.093224 | [
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-0... | 0 | 0 | 0.109 | 0.030742 | 0.111569 | 0.029607 | mattergen | mattergen_base |
mtgn_2854713_Sc2C1Br2 | Sc2 C1 Br2 | Sc4 C2 Br4 | C2/m | 12 | 0.000037 | 2025-11-05 22:52:58 | 1,064 | 3.531257 | 3.774288 | 2.766167 | 0.243031 | 1.00812 | 0.76509 | 1.00812 | -31.392614 | 0.402959 | 0.843947 | 0.043381 | -31.630457 | 0.007595 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.503174537549434, -4.268256438e-05, 0.367837095714563], [1.7352366084874469, 3.043587717413383, 0.3635477410299254], [-0.0133940792720404, -0.0092016610390006, 10.44296673687741]], "pbc": [true, true, true], "a": 3.522... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.503174537549434, -4.268256438004213e-05, 0.367837095714563], [1.7352366084874469, 3.043587717413383, 0.36354774102992543], [-0.01339407927204035, -0.009201661039000582, 10.44296673687741]], "pbc": [true, true, true], ... | 0.430096 | 0.843947 | [
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0.065850435... | 6 | 6 | 0.306058 | 0.455519 | 0.310776 | 0.480494 | mattergen | mattergen_base |
mtgn_3252868_K4Rb1F5 | K4 Rb1 F5 | K12 Rb3 F15 | R-3m | 166 | 0.000247 | 2025-11-05 22:53:04 | 1,064 | 1.437915 | 1.437846 | 1.43795 | 0.00007 | 0.000104 | 0.000035 | 0.000104 | -41.232396 | 0.000556 | 0.000556 | 0.000556 | -41.876686 | 0.001004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.844252726393549, 0.0042147072302223, 0.4643187280863825], [1.891376224741366, 3.3482898939688943, 0.4649928415595586], [0.0119519666075594, 0.0105292105758476, 16.011894212668924]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.844252726393549, 0.0042147072302222794, 0.46431872808638247], [1.891376224741366, 3.3482898939688943, 0.4649928415595586], [0.011951966607559423, 0.010529210575847638, 16.011894212668924]], "pbc": [true, true, true], ... | 0.000556 | 0.000556 | [
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... | 8 | 8 | 0.006685 | -0.005432 | 0.006677 | -0.005432 | mattergen | mattergen_base |
mtgn_3058224_K1Rb4Br5 | K1 Rb4 Br5 | K3 Rb12 Br15 | R-3m | 166 | 0.000043 | 2025-11-05 22:50:05 | 1,064 | 1.649334 | 1.649365 | 1.650001 | 0.00003 | 0.000637 | 0.000667 | 0.000667 | -30.669596 | 0.001849 | 0.001849 | 0.001879 | -30.805174 | 0.001207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.87321436804012, 0.0076386470164264, 0.5879667871240084], [2.3868331205885385, 4.247151534773241, 0.5856528384525999], [0.0333139925036157, 0.0212846384946721, 20.263710225670394]], "pbc": [true, true, true], "a": 4.90... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.87321436804012, 0.007638647016426439, 0.5879667871240084], [2.3868331205885385, 4.247151534773241, 0.5856528384525999], [0.033313992503615726, 0.02128463849467208, 20.263710225670394]], "pbc": [true, true, true], "a":... | 0.001859 | 0.001879 | [
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mtgn_3320668_K8S8 | K8 S8 | K8 S8 | P2_1/c | 14 | 0.000238 | 2025-11-05 22:44:20 | 1,064 | 1.837152 | 1.807132 | 1.896323 | 0.03002 | 0.089191 | 0.059171 | 0.089191 | -56.140645 | 0.005198 | 0.005091 | 0.006354 | -56.83062 | 0.008061 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.899156701881522, 0.0016923724017482, -0.0051502762725187], [-0.0039906676244479, 5.745919461952489, -1.455749659690992], [0.0103621240846854, -0.3648080603574976, 16.207596435186407]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.899156701881522, 0.0016923724017481891, -0.005150276272518655], [-0.003990667624447934, 5.745919461952489, -1.455749659690992], [0.010362124084685365, -0.36480806035749763, 16.207596435186407]], "pbc": [true, true, tr... | 0.005548 | 0.006354 | [
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-0.... | 6 | 6 | 0.146118 | 0.032785 | 0.146075 | 0.032772 | mattergen | mattergen_base |
mtgn_3054807_Cs2Ba1Nb2O7 | Cs2 Ba1 Nb2 O7 | Cs4 Ba2 Nb4 O14 | Cmmm | 65 | 0.001011 | 2025-11-05 23:56:02 | 1,064 | 2.218037 | 2.218014 | 2.230078 | 0.000023 | 0.012064 | 0.012041 | 0.012064 | -89.720041 | 0.009287 | 0.009243 | 0.006906 | -88.56086 | 0.013759 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.105839872353244, -0.002537565939331, -0.0042723434188421], [0.0018489763591534, 4.060001159248282, -0.6226371543989299], [0.0004721506579715, 0.0508827440071825, 13.720309384509392]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.105839872353244, -0.002537565939330952, -0.004272343418842085], [0.0018489763591534173, 4.060001159248282, -0.6226371543989299], [0.0004721506579715108, 0.05088274400718246, 13.720309384509392]], "pbc": [true, true, t... | 0.008479 | 0.009287 | [
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mtgn_3255611_K2Tl2O4 | K2 Tl2 O4 | K2 Tl2 O4 | P6_3/mmc | 194 | 0.00029 | 2025-11-05 23:40:43 | 1,064 | 2.582773 | 2.58258 | 2.583161 | 0.000193 | 0.000582 | 0.000389 | 0.000582 | -34.661225 | 0.038912 | 0.038953 | 0.214059 | -35.084286 | 0.009341 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4979947511177416, -0.001069001786411, -0.0002281091384095], [-1.7479589134701532, 3.0302368815675167, -2.25266006938e-05], [0.0009070054893987, 0.0003752482418084, 12.380403929238494]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4979947511177416, -0.0010690017864109674, -0.00022810913840949783], [-1.7479589134701532, 3.0302368815675167, -2.2526600693792197e-05], [0.0009070054893986508, 0.00037524824180840133, 12.380403929238494]], "pbc": [tru... | 0.097308 | 0.214059 | [
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mtgn_2934066_Cs2Na3Au2 | Cs2 Na3 Au2 | Cs6 Na9 Au6 | R-3m | 166 | -0.001139 | 2025-11-05 23:34:48 | 1,064 | 1.909702 | 1.953575 | 2.344761 | 0.043873 | 0.391187 | 0.435059 | 0.435059 | -13.587346 | 2.612711 | 2.698361 | 2.424192 | -13.872543 | 0.022696 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.103623680081146, 0.002711122837801, 1.0283266278851915], [2.4520189498882377, 4.473675694770733, 1.035428190084337], [-0.0640648787804231, -0.0413512855317139, 13.496892915306228]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.103623680081146, 0.002711122837800985, 1.0283266278851915], [2.4520189498882377, 4.473675694770733, 1.035428190084337], [-0.06406487878042313, -0.04135128553171394, 13.496892915306228]], "pbc": [true, true, true], "a"... | 2.578421 | 2.698361 | [
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-... | 6 | 6 | 0.756369 | 2.551285 | 0.754411 | 2.547837 | mattergen | mattergen_base |
mtgn_3285346_Cs3Sn2Br7 | Cs3 Sn2 Br7 | Cs6 Sn4 Br14 | I4/mmm | 139 | 0.0003 | 2025-11-05 23:47:16 | 1,064 | 2.320407 | 2.319953 | 2.191579 | 0.000453 | 0.128374 | 0.128827 | 0.128827 | -37.857906 | 0.032968 | 0.03291 | 0.014829 | -38.082928 | 0.015914 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.795876902416073, -0.0067568829432056, -1.1153235458879363], [-0.2062834271103939, 5.791579565117819, -1.1184072946489412], [-0.0102144771110361, -0.0168428582023124, 15.56808793465674]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.795876902416073, -0.006756882943205575, -1.1153235458879363], [-0.20628342711039385, 5.791579565117819, -1.1184072946489412], [-0.010214477111036102, -0.016842858202312364, 15.56808793465674]], "pbc": [true, true, tru... | 0.026903 | 0.032968 | [
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-0.0... | 6 | 6 | 0.080339 | 0.030948 | 0.08547 | 0.032398 | mattergen | mattergen_base |
mtgn_569978_Bi4Te6 | Bi4 Te6 | Bi4 Te6 | P3m1 | 156 | 0.000071 | 2025-11-05 23:38:57 | 1,064 | 7.247943 | 7.244907 | 4.956156 | 0.003036 | 2.288751 | 2.291787 | 2.291787 | -36.735165 | 1.294595 | 1.285137 | 0.624809 | -36.73032 | 0.004194 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.415829383740245, 0.0079574546387414, -0.0016142584796364], [-2.2123350276316467, 3.8204170524173224, -0.0030524420491413], [0.0096105790631704, 0.0158023880681306, 22.617830534531755]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.415829383740245, 0.00795745463874135, -0.0016142584796363562], [-2.2123350276316467, 3.8204170524173224, -0.0030524420491413263], [0.009610579063170362, 0.0158023880681306, 22.617830534531755]], "pbc": [true, true, tr... | 1.06818 | 1.294595 | [
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0.083526344... | 1 | 1 | 1.13898 | 0.938588 | 1.132999 | 0.938854 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_2943191_Tl2Sn2F6 | Tl2 Sn2 F6 | Tl4 Sn4 F12 | I4/mmm | 139 | 0.00082 | 2025-11-05 23:35:50 | 1,064 | 1.840196 | 1.840305 | 1.866396 | 0.000109 | 0.026091 | 0.0262 | 0.0262 | -44.205109 | 0.004782 | 0.004782 | 0.005947 | -45.046486 | 0.006098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4401764097635725, 0.0052793704975771, -0.9185193641972484], [-0.1952369627961481, 4.43634584345359, -0.9162142813592241], [0.1313923695759083, 0.1253407360210417, 11.8986467337219]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4401764097635725, 0.005279370497577106, -0.9185193641972484], [-0.19523696279614805, 4.43634584345359, -0.9162142813592241], [0.13139236957590833, 0.1253407360210417, 11.8986467337219]], "pbc": [true, true, true], "a"... | 0.00517 | 0.005947 | [
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-0.1... | 9 | 9 | 0.055013 | 0.014536 | 0.05577 | 0.015535 | mattergen | mattergen_base |
mtgn_3626390_Cs3Pb2Br2Cl5 | Cs3 Pb2 Br2 Cl5 | Cs6 Pb4 Br4 Cl10 | I4/mmm | 139 | 0.000299 | 2025-11-05 23:51:32 | 1,064 | 1.932547 | 1.932676 | 1.971734 | 0.000129 | 0.039058 | 0.039187 | 0.039187 | -40.928334 | 0.006106 | 0.006106 | 0.00601 | -41.077915 | 0.019206 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.638513063699407, -0.0023764497052985, -1.0647447556198264], [-0.1984848222000227, 5.634780428726062, -1.0657430289232896], [-0.030505795709012, -0.0297047210192328, 15.28253388918592]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.638513063699407, -0.0023764497052984937, -1.0647447556198264], [-0.1984848222000227, 5.634780428726062, -1.0657430289232896], [-0.03050579570901197, -0.029704721019232796, 15.28253388918592]], "pbc": [true, true, true... | 0.006074 | 0.006106 | [
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mtgn_1293436_Rb1Mg2Tl2F7 | Rb1 Mg2 Tl2 F7 | Rb2 Mg4 Tl4 F14 | I4/mmm | 139 | 0.00024 | 2025-11-06 00:13:05 | 1,064 | 1.737385 | 1.737299 | 1.706958 | 0.000086 | 0.030341 | 0.030427 | 0.030427 | -55.287961 | 0.00282 | 0.00282 | 0.002402 | -55.853603 | 0.003772 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.031128962925411, -0.001560345645022, -0.7124148787580239], [-0.1248913740082558, 4.02923583358131, -0.7139021754145378], [0.0008868469124617, 0.0059946046926614, 11.773365144548533]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.031128962925411, -0.001560345645021993, -0.7124148787580239], [-0.1248913740082558, 4.02923583358131, -0.7139021754145378], [0.0008868469124616985, 0.005994604692661383, 11.773365144548533]], "pbc": [true, true, true]... | 0.002681 | 0.00282 | [
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mtgn_794088_Ca4P2I2 | Ca4 P2 I2 | Ca4 P2 I2 | P6_3/mmc | 194 | 0.000032 | 2025-11-06 00:56:13 | 1,064 | 2.657855 | 2.657328 | 2.619808 | 0.000527 | 0.037521 | 0.038047 | 0.038047 | -32.881841 | 0.024343 | 0.024348 | 0.017081 | -33.118725 | 0.003058 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.30495242126148, -0.0006355763113566, 0.0004180468561402], [-2.151652939688783, 3.728729858630761, -0.0002780033883305], [-0.0006396077390256, -0.0016762461866624, 15.065149111285123]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.30495242126148, -0.0006355763113566496, 0.00041804685614017496], [-2.151652939688783, 3.728729858630761, -0.00027800338833051865], [-0.0006396077390256352, -0.0016762461866623832, 15.065149111285123]], "pbc": [true, t... | 0.021924 | 0.024348 | [
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0.07... | 6 | 6 | 0.134028 | 0.462141 | 0.133322 | 0.467238 | mattergen | mattergen_base |
mtgn_3063558_Cs2Al2P2 | Cs2 Al2 P2 | Cs2 Al2 P2 | P1 | 1 | 0.006697 | 2025-11-06 00:32:26 | 1,064 | 2.490881 | 2.299066 | 1.73885 | 0.191816 | 0.560216 | 0.752031 | 0.752031 | -22.376714 | 0.139248 | 0.422259 | 0.523449 | -22.656227 | 0.015449 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.028259517796339, 0.008987299931221, 0.0408996727338625], [-2.0417136327507435, 4.907954429009178, -0.0030639910550755], [-0.0229625027933718, -0.1028237044476346, 14.904416151262959]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.028259517796339, 0.008987299931220983, 0.040899672733862455], [-2.0417136327507435, 4.907954429009178, -0.0030639910550755256], [-0.02296250279337177, -0.10282370444763456, 14.904416151262959]], "pbc": [true, true, tr... | 0.361652 | 0.523449 | [
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mtgn_1285346_Sn4I8 | Sn4 I8 | Sn12 I24 | R-3m | 166 | -0.000001 | 2025-11-06 00:48:41 | 1,064 | 2.7833 | 2.784952 | 2.632186 | 0.001653 | 0.152767 | 0.151114 | 0.152767 | -33.921923 | 0.021413 | 0.021455 | 0.017343 | -34.421932 | 0.002046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.527914842861049, 0.0020937311275075, 0.3473324648179351], [2.245727772014458, 3.9337573179824745, 0.3494225299593844], [-0.1224116386318886, -0.0786800054702705, 30.936011445526734]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.527914842861049, 0.0020937311275074644, 0.34733246481793506], [2.245727772014458, 3.9337573179824745, 0.3494225299593844], [-0.12241163863188864, -0.0786800054702705, 30.936011445526734]], "pbc": [true, true, true], "... | 0.02007 | 0.021455 | [
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0.0735599146373... | 6 | 6 | 0.080548 | 0.197655 | 0.08013 | 0.204318 | mattergen | mattergen_base |
mtgn_3647622_Rb3Cd2Cl7 | Rb3 Cd2 Cl7 | Rb6 Cd4 Cl14 | I4/mmm | 139 | 0.000795 | 2025-11-06 00:57:14 | 1,064 | 1.788829 | 1.788885 | 1.795163 | 0.000056 | 0.006278 | 0.006334 | 0.006334 | -35.634723 | 0.003186 | 0.003158 | 0.003147 | -36.111835 | 0.008532 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.221269264811161, -0.0006549606131157, -1.018686916816049], [-0.1979384060451527, 5.217810975210005, -1.0179955072149314], [-0.0012311656279993, -0.001945499094664, 13.898992125713097]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.221269264811161, -0.0006549606131156935, -1.018686916816049], [-0.19793840604515267, 5.217810975210005, -1.0179955072149314], [-0.0012311656279993173, -0.0019454990946640254, 13.898992125713097]], "pbc": [true, true, ... | 0.003164 | 0.003186 | [
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mtgn_3285431_Rb1Tl2Cd2F7 | Rb1 Tl2 Cd2 F7 | Rb2 Tl4 Cd4 F14 | C2/m | 12 | 0.000646 | 2025-11-06 00:15:30 | 1,064 | 1.7216 | 1.721455 | 1.743505 | 0.000145 | 0.02205 | 0.021904 | 0.02205 | -45.494211 | 0.002817 | 0.002817 | 0.002954 | -46.574135 | 0.021455 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.452811048243806, 0.0158384101030643, -0.745300847592495], [-0.0776550262888021, 4.452361633351142, -0.7445554880328518], [-0.006166985474864, -0.0046657380815619, 11.795468845433883]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.452811048243806, 0.015838410103064315, -0.745300847592495], [-0.0776550262888021, 4.452361633351142, -0.7445554880328518], [-0.006166985474863959, -0.004665738081561927, 11.795468845433883]], "pbc": [true, true, true]... | 0.002863 | 0.002954 | [
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mtgn_682516_Ba7Bi3O2 | Ba7 Bi3 O2 | Ba14 Bi6 O4 | I4/mmm | 139 | 0.000374 | 2025-11-06 00:21:27 | 1,064 | 2.863224 | 2.865446 | 3.20176 | 0.002222 | 0.336314 | 0.338536 | 0.338536 | -52.027229 | 0.498651 | 0.499381 | 0.308002 | -52.301266 | 0.005152 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.343439449225592, -0.0007317456954835, -0.9431584911435235], [-0.1651923387374431, 5.3389583579542, -0.9400138664133056], [-0.0165187608575786, -0.0219640443625649, 15.501558361039317]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.343439449225592, -0.0007317456954835032, -0.9431584911435235], [-0.16519233873744313, 5.3389583579542, -0.9400138664133056], [-0.016518760857578606, -0.02196404436256488, 15.501558361039317]], "pbc": [true, true, true... | 0.435345 | 0.499381 | [
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-0.0428... | 6 | 6 | 0.251716 | 1.128717 | 0.250113 | 1.127356 | mattergen | mattergen_base |
mtgn_2853718_Rb1Ba1Nb2H1O7 | Rb1 Ba1 Nb2 H1 O7 | Rb2 Ba2 Nb4 H2 O14 | Cm | 8 | null | 2025-11-06 01:03:04 | 1,064 | 2.234489 | 2.249766 | 2.227898 | 0.015277 | 0.021868 | 0.006591 | 0.021868 | -91.455928 | 0.006556 | 0.006979 | 0.005431 | -90.218384 | 0.011594 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0810350962258655, 0.0057595052156581, -0.0073313269816689], [0.0018547348361031, 4.055991721720801, 0.0013959642973938], [-0.0025809479224196, -0.0003081806969963, 10.707472286060765]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0810350962258655, 0.005759505215658105, -0.007331326981668916], [0.0018547348361031399, 4.055991721720801, 0.0013959642973938296], [-0.0025809479224196004, -0.000308180696996348, 10.707472286060765]], "pbc": [true, tr... | 0.006322 | 0.006979 | [
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mtgn_3320336_K5Br5 | K5 Br5 | K15 Br15 | R3m | 160 | 0.000934 | 2025-11-06 00:33:29 | 1,064 | 1.65324 | 1.653301 | 1.660453 | 0.00006 | 0.007152 | 0.007213 | 0.007213 | -31.000624 | 0.001875 | 0.001875 | 0.001927 | -31.268644 | 0.000999 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.647513053074724, 0.0131233097499154, 0.5355881360005308], [2.2788504653554624, 4.051300702036074, 0.5343188945461731], [0.0212366562679388, 0.0160034554312384, 20.12565459166051]], "pbc": [true, true, true], "a": 4.67... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.647513053074724, 0.013123309749915428, 0.5355881360005308], [2.2788504653554624, 4.051300702036074, 0.5343188945461731], [0.021236656267938768, 0.01600345543123843, 20.12565459166051]], "pbc": [true, true, true], "a":... | 0.001892 | 0.001927 | [
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mtgn_774147_Sn1N2 | Sn1 N2 | Sn3 N6 | R-3m | 166 | 0.061662 | 2025-11-06 02:36:38 | 1,064 | 1.684968 | 1.68178 | 1.905734 | 0.003187 | 0.223954 | 0.220766 | 0.223954 | -19.85252 | 0.033413 | 0.032941 | 0.043841 | -20.068672 | 0.000141 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2088010001084113, -0.0108379543767116, 0.4929949483857539], [1.5736546643885085, 2.7980920230006734, 0.4849190373066988], [-0.0191914749962818, 0.0037376899680518, 10.168124453948524]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2088010001084113, -0.010837954376711591, 0.4929949483857539], [1.5736546643885085, 2.7980920230006734, 0.48491903730669883], [-0.019191474996281835, 0.0037376899680518477, 10.168124453948524]], "pbc": [true, true, tru... | 0.036732 | 0.043841 | [
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0.019173... | 6 | 6 | 0.401595 | 0.447292 | 0.401623 | 0.446993 | mattergen | mattergen_base |
mtgn_768647_Tl2Ag1Au1O4 | Tl2 Ag1 Au1 O4 | Tl2 Ag1 Au1 O4 | P-6m2 | 187 | null | 2025-11-06 08:04:26 | 1,064 | 2.634672 | 2.635514 | 2.733783 | 0.000842 | 0.098269 | 0.099111 | 0.099111 | -33.75222 | 0.676384 | 0.676339 | 0.141672 | -34.255196 | 0.012462 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.51097291140267, 0.004956816330409, -0.0015192032373786], [-1.759004925737763, 3.038465878745579, -0.0021439072048835], [0.0164469208980729, 0.0266431227195278, 12.797315542098675]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.51097291140267, 0.004956816330409038, -0.0015192032373786328], [-1.759004925737763, 3.038465878745579, -0.002143907204883478], [0.016446920898072887, 0.026643122719527824, 12.797315542098675]], "pbc": [true, true, tru... | 0.498132 | 0.676384 | [
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0.0... | 6 | 6 | 0.504438 | 0.079478 | 0.496328 | 0.069329 | mattergen | mattergen_base |
mtgn_3406455_K1Ba6Bi3O2 | K1 Ba6 Bi3 O2 | K2 Ba12 Bi6 O4 | I4mm | 107 | 0.001481 | 2025-11-06 04:47:40 | 1,064 | 3.744044 | 3.749104 | 3.910972 | 0.00506 | 0.161868 | 0.166928 | 0.166928 | -50.89922 | 0.425169 | 0.428462 | 0.398251 | -51.004967 | 0.01447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.325906108959225, -0.0004047465474478, -0.9373524850406164], [-0.1649577528915837, 5.32960168215272, -0.939598781995268], [0.0392089421912679, 0.0424228404639272, 15.834136008357204]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.325906108959225, -0.0004047465474477795, -0.9373524850406164], [-0.16495775289158374, 5.32960168215272, -0.939598781995268], [0.03920894219126787, 0.04242284046392718, 15.834136008357204]], "pbc": [true, true, true], ... | 0.417294 | 0.428462 | [
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mtgn_3545746_K2Rb1Ag2F7 | K2 Rb1 Ag2 F7 | K4 Rb2 Ag4 F14 | I4/mmm | 139 | 0.0008 | 2025-11-06 02:39:57 | 1,064 | 0.501245 | 0.503594 | 1.262355 | 0.002349 | 0.758761 | 0.76111 | 0.76111 | -45.220552 | 1.215873 | 1.219634 | 2.858626 | -46.029388 | 0.026526 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.337409151498432, -0.0166584916206884, 0.8848216127783247], [-0.1363703682812061, 4.3349298890994215, 0.8842315036395436], [-0.0984683794202665, -0.0979045752131167, 11.538972866963443]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.337409151498432, -0.0166584916206884, 0.8848216127783247], [-0.13637036828120608, 4.3349298890994215, 0.8842315036395436], [-0.09846837942026646, -0.09790457521311674, 11.538972866963443]], "pbc": [true, true, true], ... | 1.764711 | 2.858626 | [
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... | 6 | 6 | 0.209039 | 0.124696 | 0.210953 | 0.125383 | mattergen | mattergen_base |
mtgn_596705_In3I3 | In3 I3 | In6 I6 | Cm | 8 | 0.000963 | 2025-11-06 06:43:43 | 1,064 | 2.736143 | 2.719671 | 2.906604 | 0.016472 | 0.186933 | 0.170461 | 0.186933 | -15.083443 | 0.032838 | 0.028478 | 0.326567 | -15.55129 | 0.011669 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.786842690163132, 0.0093595261030592, -0.8159144207161243], [-2.5175100180427226, 4.153166023896355, -0.026111192323344], [-0.1685023965382573, -0.0045190385494662, 13.289288622063097]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.786842690163132, 0.009359526103059151, -0.8159144207161243], [-2.5175100180427226, 4.153166023896355, -0.026111192323343992], [-0.16850239653825733, -0.004519038549466209, 13.289288622063097]], "pbc": [true, true, tru... | 0.129294 | 0.326567 | [
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mtgn_2871476_Sc2C1Cl2 | Sc2 C1 Cl2 | Sc6 C3 Cl6 | R-3m | 166 | 0.000088 | 2025-11-06 03:06:08 | 1,064 | 3.405842 | 3.674026 | 2.619171 | 0.268184 | 1.054855 | 0.786671 | 1.054855 | -33.07572 | 0.379157 | 0.76868 | 0.039478 | -33.286476 | 0.007085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3991706680717995, -0.0015462292077958, 0.5738366061392531], [1.6529494022172826, 2.97105738001851, 0.5738082189749332], [-0.0014308979093237, -0.0021028218603786, 10.268128633618351]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3991706680717995, -0.0015462292077957943, 0.5738366061392531], [1.6529494022172826, 2.97105738001851, 0.5738082189749332], [-0.0014308979093236665, -0.002102821860378604, 10.268128633618351]], "pbc": [true, true, true... | 0.395772 | 0.76868 | [
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0.0438... | 6 | 6 | 0.27265 | 0.156878 | 0.275005 | 0.164415 | mattergen | mattergen_base |
mtgn_741433_Tl2Sb2Te2 | Tl2 Sb2 Te2 | Tl2 Sb2 Te2 | P1 | 1 | 0.007811 | 2025-11-06 02:29:53 | 1,064 | 4.641966 | 4.937295 | 4.407284 | 0.295329 | 0.530011 | 0.234682 | 0.530011 | -19.708627 | 1.414691 | 1.450511 | 1.092317 | -20.092815 | 0.10545 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7506980190310406, 0.0452859161318219, -2.3038562843142514], [0.1487937839854303, 5.151294973522962, 0.3564197400903368], [-2.157662975805091, 0.5602306662274752, 12.880806740148822]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7506980190310406, 0.04528591613182187, -2.3038562843142514], [0.1487937839854303, 5.151294973522962, 0.3564197400903368], [-2.157662975805091, 0.5602306662274752, 12.880806740148822]], "pbc": [true, true, true], "a": ... | 1.319173 | 1.450511 | [
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0.01769... | 1 | 1 | 1.783859 | 1.304208 | 1.777878 | 1.33725 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3514032_Rb2Ir2S4 | Rb2 Ir2 S4 | Rb2 Ir2 S4 | P6_3/mmc | 194 | 0.003224 | 2025-11-06 05:27:19 | 1,064 | 3.598043 | 3.598183 | 2.661396 | 0.00014 | 0.936787 | 0.936647 | 0.936787 | -41.323563 | 0.059282 | 0.059322 | 0.025043 | -41.349556 | 0.001228 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.77870901881792, 0.0029186060674107, -0.0030388386682392], [-1.8917358269723, 3.2711364435602746, -0.0014712898012585], [0.0089050888251494, 0.0152394822939114, 13.896096700482348]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.77870901881792, 0.0029186060674107495, -0.003038838668239241], [-1.8917358269723, 3.2711364435602746, -0.0014712898012585447], [0.008905088825149385, 0.01523948229391135, 13.896096700482348]], "pbc": [true, true, true... | 0.047882 | 0.059322 | [
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0.051529003356... | 6 | 6 | 1.332628 | 0.274699 | 1.328504 | 0.272461 | mattergen | mattergen_base |
mtgn_3058118_Rb2Na2Cd2 | Rb2 Na2 Cd2 | Rb2 Na2 Cd2 | P-3m1 | 164 | -0.000748 | 2025-11-06 05:54:52 | 1,064 | 2.630542 | 2.630758 | 1.93193 | 0.000216 | 0.698827 | 0.698612 | 0.698827 | -6.213192 | 2.692221 | 2.672861 | 1.07729 | -6.762692 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.097130820343849, -0.0032579243493881, 0.0115308252156572], [-2.5442293794020467, 4.414178327387997, 0.0092496730346725], [-0.0199352937960431, -0.0231446287474391, 13.532807937669348]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.097130820343849, -0.003257924349388106, 0.011530825215657198], [-2.5442293794020467, 4.414178327387997, 0.00924967303467251], [-0.019935293796043065, -0.023144628747439125, 13.532807937669348]], "pbc": [true, true, tr... | 2.147457 | 2.692221 | [
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-0... | 6 | 6 | 1.04147 | 2.823472 | 1.04147 | 2.823472 | mattergen | mattergen_base |
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