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{
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"results": [
{
"id": "mp-1079618",
"created_at": "2022-09-04T14:39:21.445087Z",
"structure_string": "Tb2 Al8\n1.0\n-2.224243 3.150067 6.855924\n2.224243 -3.150067 6.855924\n2.224243 3.150067 -6.855924\nTb Al\n2 8\ndirect\n0.636906 0.886906 0.750000 Tb\n0.363094 0.113094 0.250000 Tb\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.862191 0.112191 0.750000 Al\n0.137809 0.887809 0.250000 Al\n0.163519 0.698369 0.465150 Al\n0.836481 0.301631 0.534850 Al\n0.266781 0.301631 0.965150 Al\n0.733219 0.698369 0.034850 Al\n",
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"formula_full": "Tb2 Al8",
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{
"id": "mp-1113741",
"created_at": "2022-09-04T14:39:19.828689Z",
"structure_string": "Na2 Li1 Sm1 Cl6\n1.0\n0.000000 5.197448 5.197448\n5.197448 0.000000 5.197448\n5.197448 5.197448 0.000000\nNa Li Sm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.742909 0.257091 0.257091 Cl\n0.257091 0.257091 0.742909 Cl\n0.257091 0.742909 0.742909 Cl\n0.257091 0.742909 0.257091 Cl\n0.742909 0.257091 0.742909 Cl\n0.742909 0.742909 0.257091 Cl\n",
"nsites": 10,
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"Cl"
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"density_atomic": 0.03561226082448528,
"volume": 280.8021666831239,
"volume_molar": 16.910301734787545,
"formula_full": "Na2 Li1 Sm1 Cl6",
"formula_reduced": "Na2LiSmCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.61865581000001,
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"updated_at": "2021-11-28T01:34:38.489000Z",
"spacegroup": 225
},
{
"id": "mp-1224507",
"created_at": "2022-09-04T14:47:27.610648Z",
"structure_string": "In2 Ga2 S6\n1.0\n1.967624 -3.408025 0.000000\n1.967624 3.408025 0.000000\n0.000000 0.000000 18.888809\nIn Ga S\n2 2 6\ndirect\n0.333333 0.666667 0.493265 In\n0.666667 0.333333 0.133660 In\n0.000000 0.000000 0.878180 Ga\n0.666667 0.333333 0.699798 Ga\n0.000000 0.000000 0.746938 S\n0.666667 0.333333 0.259413 S\n0.666667 0.333333 0.582577 S\n0.000000 0.000000 0.431322 S\n0.666667 0.333333 0.909817 S\n0.000000 0.000000 0.071629 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ga",
"S"
],
"chemical_system": "Ga-In-S",
"density": 3.6804230916664795,
"density_atomic": 0.03947485524127532,
"volume": 253.32581814116182,
"volume_molar": 15.255637349882381,
"formula_full": "In2 Ga2 S6",
"formula_reduced": "InGaS3",
"formula_anonymous": "ABC3",
"energy": -42.61768841,
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"updated_at": "2021-11-28T01:38:14.767000Z",
"spacegroup": 156
},
{
"id": "mp-1181520",
"created_at": "2022-09-04T14:44:59.310514Z",
"structure_string": "Hg8 C16 Br24 N8\n1.0\n8.726821 0.000000 0.000000\n0.000000 15.523092 0.000000\n0.000000 3.052671 16.547838\nHg C Br N\n8 16 24 8\ndirect\n0.197328 0.850783 0.227297 Hg\n0.197328 0.649217 0.772703 Hg\n0.802672 0.149217 0.772703 Hg\n0.802672 0.350783 0.227297 Hg\n0.883480 0.750000 0.000000 Hg\n0.116520 0.250000 0.000000 Hg\n0.189392 0.750000 0.500000 Hg\n0.810608 0.250000 0.500000 Hg\n0.611120 0.013773 0.148547 C\n0.611120 0.486227 0.851453 C\n0.388880 0.986227 0.851453 C\n0.388880 0.513773 0.148547 C\n0.854289 0.069097 0.076588 C\n0.854289 0.430903 0.923412 C\n0.145711 0.930903 0.923412 C\n0.145711 0.569097 0.076588 C\n0.798421 0.633239 0.436407 C\n0.798421 0.866761 0.563593 C\n0.201579 0.366761 0.563593 C\n0.201579 0.133239 0.436407 C\n0.601018 0.578023 0.348960 C\n0.601018 0.921977 0.651040 C\n0.398982 0.421977 0.651040 C\n0.398982 0.078023 0.348960 C\n0.029376 0.920382 0.313339 Br\n0.029376 0.579618 0.686661 Br\n0.970624 0.079618 0.686661 Br\n0.970624 0.420382 0.313339 Br\n0.379566 0.792774 0.140689 Br\n0.379566 0.707226 0.859311 Br\n0.620434 0.207226 0.859311 Br\n0.620434 0.292774 0.140689 Br\n0.207457 0.654408 0.400464 Br\n0.207457 0.845592 0.599536 Br\n0.792543 0.345592 0.599536 Br\n0.792543 0.154408 0.400464 Br\n0.866856 0.765451 0.141582 Br\n0.866856 0.734549 0.858418 Br\n0.133144 0.234549 0.858418 Br\n0.133144 0.265451 0.141582 Br\n0.575699 0.566861 0.109211 Br\n0.575699 0.933139 0.890789 Br\n0.424301 0.433139 0.890789 Br\n0.424301 0.066861 0.109211 Br\n0.469727 0.539094 0.619886 Br\n0.469727 0.960906 0.380114 Br\n0.530273 0.460906 0.380114 Br\n0.530273 0.039094 0.619886 Br\n0.729416 0.049806 0.104771 N\n0.729416 0.450194 0.895229 N\n0.270584 0.950194 0.895229 N\n0.270584 0.549806 0.104771 N\n0.708775 0.596641 0.399052 N\n0.708775 0.903359 0.600948 N\n0.291225 0.403359 0.600948 N\n0.291225 0.096641 0.399052 N\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Hg",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Hg-N",
"density": 2.8345964254015223,
"density_atomic": 0.024981152292573614,
"volume": 2241.6900287120725,
"volume_molar": 24.106737309272397,
"formula_full": "Hg8 C16 Br24 N8",
"formula_reduced": "HgC2Br3N",
"formula_anonymous": "ABC2D3",
"energy": -238.64878903000005,
"energy_per_atom": -4.261585518392858,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -222.94478903,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.045000Z",
"spacegroup": 13
},
{
"id": "mp-1190590",
"created_at": "2022-09-04T14:43:48.944546Z",
"structure_string": "N4 Cl4 O16\n1.0\n5.737071 0.000000 0.000000\n0.000000 7.473922 0.000000\n0.000000 0.000000 9.040956\nN Cl O\n4 4 16\ndirect\n0.750000 0.824553 0.680244 N\n0.750000 0.675447 0.180244 N\n0.250000 0.175447 0.319756 N\n0.250000 0.324553 0.819756 N\n0.250000 0.807311 0.931203 Cl\n0.250000 0.692689 0.431203 Cl\n0.750000 0.192689 0.068797 Cl\n0.750000 0.307311 0.568797 Cl\n0.460087 0.696174 0.919175 O\n0.039913 0.803826 0.419175 O\n0.960087 0.303826 0.080825 O\n0.539913 0.196174 0.580825 O\n0.539913 0.303826 0.080825 O\n0.960087 0.196174 0.580825 O\n0.039913 0.696174 0.919175 O\n0.460087 0.803826 0.419175 O\n0.250000 0.897048 0.073558 O\n0.250000 0.602952 0.573558 O\n0.750000 0.102952 0.926442 O\n0.750000 0.397048 0.426442 O\n0.250000 0.936485 0.810925 O\n0.250000 0.563515 0.310925 O\n0.750000 0.063515 0.189075 O\n0.750000 0.436485 0.689075 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O",
"density": 1.9439647772307806,
"density_atomic": 0.06190961458634094,
"volume": 387.6619190792878,
"volume_molar": 9.727311016613337,
"formula_full": "N4 Cl4 O16",
"formula_reduced": "NClO4",
"formula_anonymous": "ABC4",
"energy": -102.27319649,
"energy_per_atom": -4.261383187083333,
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"updated_at": "2021-11-28T01:36:18.455000Z",
"spacegroup": 62
},
{
"id": "mp-1407385",
"created_at": "2022-09-04T14:41:05.898018Z",
"structure_string": "Cu2 Ge1 Se4\n1.0\n-2.815063 2.815063 5.155487\n2.815063 -2.815063 5.155487\n2.815063 2.815063 -5.155487\nCu Ge Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.365567 0.365567 0.484793 Se\n0.634433 0.119226 0.000000 Se\n0.119226 0.634433 0.000000 Se\n0.880774 0.880774 0.515207 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Ge-Se",
"density": 5.238808170504809,
"density_atomic": 0.042834343524909134,
"volume": 163.4202703708846,
"volume_molar": 14.059141017296065,
"formula_full": "Cu2 Ge1 Se4",
"formula_reduced": "Cu2GeSe4",
"formula_anonymous": "AB2C4",
"energy": -29.829332580000003,
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"updated_at": "2021-11-28T01:35:16.373000Z",
"spacegroup": 121
},
{
"id": "mp-9867",
"created_at": "2022-09-04T14:45:07.215150Z",
"structure_string": "Ba8 Si12 Ag4\n1.0\n0.000000 7.510792 9.975634\n4.331655 0.000000 9.975634\n4.331655 7.510792 0.000000\nBa Si Ag\n8 12 4\ndirect\n0.125588 0.125588 0.374412 Ba\n0.875588 0.875588 0.124412 Ba\n0.124412 0.124412 0.875588 Ba\n0.374412 0.374412 0.125588 Ba\n0.624203 0.624203 0.375797 Ba\n0.375797 0.375797 0.624203 Ba\n0.625797 0.625797 0.874203 Ba\n0.874203 0.874203 0.625797 Ba\n0.337732 0.656338 0.821611 Si\n0.184318 0.821611 0.656338 Si\n0.821611 0.184318 0.337732 Si\n0.656338 0.337732 0.184318 Si\n0.912268 0.593662 0.428389 Si\n0.065682 0.428389 0.593662 Si\n0.428389 0.065682 0.912268 Si\n0.909622 0.590378 0.909622 Si\n0.659622 0.340378 0.659622 Si\n0.340378 0.659622 0.340378 Si\n0.590378 0.909622 0.590378 Si\n0.593662 0.912268 0.065682 Si\n0.083033 0.416967 0.083033 Ag\n0.166967 0.833033 0.166967 Ag\n0.416967 0.083033 0.416967 Ag\n0.833033 0.166967 0.833033 Ag\n",
"nsites": 24,
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],
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"volume": 649.0977397436878,
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"formula_full": "Ba8 Si12 Ag4",
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{
"id": "mp-567828",
"created_at": "2022-09-04T14:45:43.376603Z",
"structure_string": "K16 La24 Os4 I56\n1.0\n13.374223 0.000000 0.000000\n0.000000 13.374223 0.000000\n0.000000 0.000000 25.344246\nK La Os I\n16 24 4 56\ndirect\n0.206560 0.938660 0.425434 K\n0.206560 0.061340 0.925434 K\n0.293440 0.561340 0.574566 K\n0.061340 0.206560 0.574566 K\n0.061340 0.793440 0.074566 K\n0.561340 0.706560 0.425434 K\n0.438660 0.293440 0.425434 K\n0.793440 0.938660 0.925434 K\n0.938660 0.206560 0.074566 K\n0.706560 0.561340 0.074566 K\n0.438660 0.706560 0.925434 K\n0.293440 0.438660 0.074566 K\n0.793440 0.061340 0.425434 K\n0.938660 0.793440 0.574566 K\n0.561340 0.293440 0.925434 K\n0.706560 0.438660 0.574566 K\n0.000000 0.500000 0.430953 La\n0.373953 0.828389 0.182794 La\n0.828389 0.373953 0.317206 La\n0.328389 0.873953 0.682794 La\n0.500000 0.000000 0.069047 La\n0.373953 0.171611 0.682794 La\n0.171611 0.626047 0.317206 La\n0.873953 0.328389 0.817206 La\n0.126047 0.328389 0.317206 La\n0.328389 0.126047 0.182794 La\n0.626047 0.171611 0.182794 La\n0.671611 0.873953 0.182794 La\n0.000000 0.500000 0.930953 La\n0.000000 0.500000 0.202667 La\n0.671611 0.126047 0.682794 La\n0.828389 0.626047 0.817206 La\n0.000000 0.500000 0.702667 La\n0.126047 0.671611 0.817206 La\n0.500000 0.000000 0.797333 La\n0.171611 0.373953 0.817206 La\n0.626047 0.828389 0.682794 La\n0.500000 0.000000 0.569047 La\n0.500000 0.000000 0.297333 La\n0.873953 0.671611 0.317206 La\n0.000000 0.500000 0.816211 Os\n0.000000 0.500000 0.316211 Os\n0.500000 0.000000 0.683789 Os\n0.500000 0.000000 0.183789 Os\n0.692047 0.849911 0.054777 I\n0.500000 0.000000 0.432679 I\n0.121688 0.288353 0.185873 I\n0.150089 0.692047 0.945223 I\n0.878312 0.288353 0.685873 I\n0.307953 0.150089 0.054777 I\n0.163389 0.949390 0.177542 I\n0.849911 0.307953 0.945223 I\n0.550610 0.336611 0.677542 I\n0.711647 0.878312 0.314127 I\n0.878312 0.711647 0.185873 I\n0.000000 0.500000 0.067321 I\n0.449390 0.663389 0.677542 I\n0.788353 0.378312 0.185873 I\n0.650089 0.192047 0.054777 I\n0.378312 0.211647 0.814127 I\n0.621688 0.211647 0.314127 I\n0.288353 0.121688 0.314127 I\n0.807953 0.349911 0.445223 I\n0.836611 0.050610 0.177542 I\n0.449390 0.336611 0.177542 I\n0.711647 0.121688 0.814127 I\n0.621688 0.788353 0.814127 I\n0.807953 0.650089 0.945223 I\n0.000000 0.000000 0.500000 I\n0.788353 0.621688 0.685873 I\n0.949390 0.163389 0.322458 I\n0.050610 0.163389 0.822458 I\n0.000000 0.500000 0.567321 I\n0.349911 0.807953 0.054777 I\n0.836611 0.949390 0.677542 I\n0.349911 0.192047 0.554777 I\n0.050610 0.836611 0.322458 I\n0.550610 0.663389 0.177542 I\n0.336611 0.550610 0.822458 I\n0.849911 0.692047 0.445223 I\n0.650089 0.807953 0.554777 I\n0.000000 0.000000 0.000000 I\n0.121688 0.711647 0.685873 I\n0.150089 0.307953 0.445223 I\n0.192047 0.349911 0.945223 I\n0.949390 0.836611 0.822458 I\n0.500000 0.500000 0.000000 I\n0.163389 0.050610 0.677542 I\n0.211647 0.621688 0.185873 I\n0.663389 0.550610 0.322458 I\n0.288353 0.878312 0.814127 I\n0.307953 0.849911 0.554777 I\n0.378312 0.788353 0.314127 I\n0.336611 0.449390 0.322458 I\n0.663389 0.449390 0.822458 I\n0.500000 0.500000 0.500000 I\n0.692047 0.150089 0.554777 I\n0.211647 0.378312 0.685873 I\n0.192047 0.650089 0.445223 I\n0.500000 0.000000 0.932679 I\n",
"nsites": 100,
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"elements": [
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],
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"density": 4.332141028640489,
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"volume": 4533.321248577758,
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"formula_full": "K16 La24 Os4 I56",
"formula_reduced": "K4La6OsI14",
"formula_anonymous": "AB4C6D14",
"energy": -426.12242202,
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"spacegroup": 130
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{
"id": "mp-8187",
"created_at": "2022-09-04T14:48:06.882490Z",
"structure_string": "K4 Zn2 O4\n1.0\n-2.750159 3.046597 5.265446\n2.750159 -3.046597 5.265446\n2.750159 3.046597 -5.265446\nK Zn O\n4 2 4\ndirect\n0.211349 0.347698 0.863651 K\n0.788651 0.652302 0.136349 K\n0.484047 0.847698 0.636349 K\n0.515953 0.152302 0.363651 K\n0.000000 0.750000 0.750000 Zn\n0.000000 0.250000 0.250000 Zn\n0.718938 0.404548 0.314390 O\n0.281062 0.595452 0.685610 O\n0.909842 0.095452 0.814390 O\n0.090158 0.904548 0.185610 O\n",
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"nelements": 3,
"elements": [
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"Zn",
"O"
],
"chemical_system": "K-O-Zn",
"density": 3.3048101728112935,
"density_atomic": 0.05666723627832574,
"volume": 176.46881437598591,
"volume_molar": 10.627200399224987,
"formula_full": "K4 Zn2 O4",
"formula_reduced": "K2ZnO2",
"formula_anonymous": "AB2C2",
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"energy_per_atom": -4.261124989000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -39.86324989,
"band_gap": 1.9785,
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"total_magnetization": 7.91e-05,
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"updated_at": "2021-11-28T01:38:26.036000Z",
"spacegroup": 72
},
{
"id": "mp-1104225",
"created_at": "2022-09-04T14:43:51.798965Z",
"structure_string": "Lu3 Ga9 Pd2\n1.0\n-2.134760 4.730394 6.205583\n2.134760 -4.730394 6.205583\n2.134760 4.730394 -6.205583\nLu Ga Pd\n3 9 2\ndirect\n0.500000 0.500000 0.000000 Lu\n0.200226 0.200226 0.000000 Lu\n0.799774 0.799774 0.000000 Lu\n0.645792 0.363179 0.282613 Ga\n0.354208 0.636821 0.717387 Ga\n0.080566 0.363179 0.717387 Ga\n0.919434 0.636821 0.282613 Ga\n0.522805 0.155057 0.367747 Ga\n0.477195 0.844943 0.632253 Ga\n0.787310 0.155057 0.632253 Ga\n0.212690 0.844943 0.367747 Ga\n0.000000 0.500000 0.500000 Ga\n0.180998 0.000000 0.180998 Pd\n0.819002 0.000000 0.819002 Pd\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ga-Lu-Pd",
"density": 9.044232009474248,
"density_atomic": 0.0558520455949126,
"volume": 250.66226045756898,
"volume_molar": 10.78231011210902,
"formula_full": "Lu3 Ga9 Pd2",
"formula_reduced": "Lu3Ga9Pd2",
"formula_anonymous": "A2B3C9",
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"energy_uncorrected": -59.655460940000005,
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"updated_at": "2021-11-28T01:36:22.648000Z",
"spacegroup": 71
},
{
"id": "mp-1104165",
"created_at": "2022-09-04T14:48:14.122879Z",
"structure_string": "Mn1 Al12\n1.0\n-3.750426 3.750426 3.750426\n3.750426 -3.750426 3.750426\n3.750426 3.750426 -3.750426\nMn Al\n1 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.302996 0.116767 0.813771 Al\n0.697004 0.883233 0.186229 Al\n0.697004 0.510774 0.813771 Al\n0.302996 0.489226 0.186229 Al\n0.116767 0.813771 0.302996 Al\n0.883233 0.186229 0.697004 Al\n0.510774 0.813771 0.697004 Al\n0.489226 0.186229 0.302996 Al\n0.813771 0.302996 0.116767 Al\n0.186229 0.697004 0.883233 Al\n0.813771 0.697004 0.510774 Al\n0.186229 0.302996 0.489226 Al\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Mn",
"Al"
],
"chemical_system": "Al-Mn",
"density": 2.980310687329249,
"density_atomic": 0.061608631022915944,
"volume": 211.00939566672923,
"volume_molar": 9.774832941442904,
"formula_full": "Mn1 Al12",
"formula_reduced": "MnAl12",
"formula_anonymous": "AB12",
"energy": -55.39378986,
"energy_per_atom": -4.2610607584615385,
"energy_above_hull": null,
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"energy_uncorrected": -55.39378986,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:33.743000Z",
"spacegroup": 204
},
{
"id": "mp-1100765",
"created_at": "2022-09-04T14:46:25.068826Z",
"structure_string": "Pm2 Ga1 Ag1\n1.0\n0.000000 3.717422 3.717422\n3.717422 0.000000 3.717422\n3.717422 3.717422 0.000000\nPm Ga Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ga",
"Ag"
],
"chemical_system": "Ag-Ga-Pm",
"density": 7.557181219169192,
"density_atomic": 0.03893179261405493,
"volume": 102.74379193512766,
"volume_molar": 15.46843943123729,
"formula_full": "Pm2 Ga1 Ag1",
"formula_reduced": "Pm2GaAg",
"formula_anonymous": "ABC2",
"energy": -17.04387708,
"energy_per_atom": -4.26096927,
"energy_above_hull": null,
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"energy_uncorrected": -17.04387708,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.233000Z",
"spacegroup": 225
}
]
}