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{
"id": "mp-1198610",
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"structure_string": "Nb16 Fe4 Te16\n1.0\n4.888799 0.000000 0.000000\n0.000000 10.654758 0.000000\n0.000000 0.000000 18.469974\nNb Fe Te\n16 4 16\ndirect\n0.500000 0.565735 0.380762 Nb\n0.500000 0.434265 0.619238 Nb\n0.500000 0.065735 0.119238 Nb\n0.500000 0.934265 0.880762 Nb\n0.500000 0.708468 0.537367 Nb\n0.500000 0.291532 0.462633 Nb\n0.500000 0.208468 0.962633 Nb\n0.500000 0.791532 0.037367 Nb\n0.000000 0.693874 0.441522 Nb\n0.000000 0.306126 0.558478 Nb\n0.000000 0.193874 0.058478 Nb\n0.000000 0.806126 0.941522 Nb\n0.000000 0.399253 0.389180 Nb\n0.000000 0.600747 0.610820 Nb\n0.000000 0.899253 0.110820 Nb\n0.000000 0.100747 0.889180 Nb\n0.249271 0.500000 0.500000 Fe\n0.750729 0.000000 0.000000 Fe\n0.750729 0.500000 0.500000 Fe\n0.249271 0.000000 0.000000 Fe\n0.000000 0.856005 0.564773 Te\n0.000000 0.143995 0.435227 Te\n0.000000 0.356005 0.935227 Te\n0.000000 0.643995 0.064773 Te\n0.500000 0.328599 0.310227 Te\n0.500000 0.671401 0.689773 Te\n0.500000 0.828599 0.189773 Te\n0.500000 0.171401 0.810227 Te\n0.500000 0.832035 0.400431 Te\n0.500000 0.167965 0.599569 Te\n0.500000 0.332035 0.099569 Te\n0.500000 0.667965 0.900431 Te\n0.000000 0.610205 0.294925 Te\n0.000000 0.389795 0.705075 Te\n0.000000 0.110205 0.205075 Te\n0.000000 0.889795 0.794925 Te\n",
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{
"id": "mp-867979",
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"structure_string": "La1 In1 Hg2\n1.0\n0.000000 3.766860 3.766860\n3.766860 0.000000 3.766860\n3.766860 3.766860 0.000000\nLa In Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n",
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"volume": 106.8977179262337,
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"formula_full": "La1 In1 Hg2",
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"updated_at": "2021-11-28T01:36:41.808000Z",
"spacegroup": 225
},
{
"id": "mp-632490",
"created_at": "2022-09-04T14:43:59.589105Z",
"structure_string": "Eu8 Sn4 S16\n1.0\n7.520731 0.000000 0.000000\n0.000000 8.817388 0.000000\n0.000000 0.000000 11.284080\nEu Sn S\n8 4 16\ndirect\n0.880447 0.994865 0.310377 Eu\n0.619553 0.505135 0.810377 Eu\n0.119553 0.494865 0.689623 Eu\n0.380447 0.005135 0.189623 Eu\n0.119553 0.005135 0.689623 Eu\n0.380447 0.494865 0.189623 Eu\n0.880447 0.505135 0.310377 Eu\n0.619553 0.994865 0.810377 Eu\n0.890325 0.250000 0.030131 Sn\n0.609675 0.250000 0.530131 Sn\n0.109675 0.750000 0.969869 Sn\n0.390325 0.750000 0.469869 Sn\n0.103395 0.250000 0.198355 S\n0.396605 0.250000 0.698355 S\n0.896605 0.750000 0.801645 S\n0.603395 0.750000 0.301645 S\n0.901353 0.250000 0.811124 S\n0.598647 0.250000 0.311124 S\n0.098647 0.750000 0.188876 S\n0.401353 0.750000 0.688876 S\n0.725979 0.014463 0.063572 S\n0.774021 0.485537 0.563572 S\n0.274021 0.514463 0.936428 S\n0.225979 0.985537 0.436428 S\n0.274021 0.985537 0.936428 S\n0.225979 0.514463 0.436428 S\n0.725979 0.485537 0.063572 S\n0.774021 0.014463 0.563572 S\n",
"nsites": 28,
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"formula_full": "Eu8 Sn4 S16",
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"energy": -211.39934916,
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{
"id": "mp-1196031",
"created_at": "2022-09-04T14:43:05.495225Z",
"structure_string": "Rb12 Cu12 Cl32 O4\n1.0\n9.606964 0.000000 0.000000\n0.000000 13.394314 0.000000\n0.000000 5.326306 12.460763\nRb Cu Cl O\n12 12 32 4\ndirect\n0.875962 0.202100 0.434978 Rb\n0.375962 0.297900 0.565022 Rb\n0.124038 0.797900 0.565022 Rb\n0.624038 0.702100 0.434978 Rb\n0.604518 0.923804 0.688255 Rb\n0.104518 0.576196 0.311745 Rb\n0.395482 0.076196 0.311745 Rb\n0.895482 0.423804 0.688255 Rb\n0.104210 0.311181 0.069566 Rb\n0.604210 0.188819 0.930434 Rb\n0.895790 0.688819 0.930434 Rb\n0.395790 0.811181 0.069566 Rb\n0.657185 0.362190 0.137264 Cu\n0.157185 0.137810 0.862736 Cu\n0.342815 0.637810 0.862736 Cu\n0.842815 0.862190 0.137264 Cu\n0.657697 0.496176 0.272240 Cu\n0.157697 0.003824 0.727760 Cu\n0.342303 0.503824 0.727760 Cu\n0.842303 0.996176 0.272240 Cu\n0.390885 0.408686 0.234080 Cu\n0.890885 0.091314 0.765920 Cu\n0.609115 0.591314 0.765920 Cu\n0.109115 0.908686 0.234080 Cu\n0.457155 0.551224 0.332712 Cl\n0.957155 0.948776 0.667288 Cl\n0.542845 0.448776 0.667288 Cl\n0.042845 0.051224 0.332712 Cl\n0.462226 0.299586 0.089477 Cl\n0.962226 0.200414 0.910523 Cl\n0.537774 0.700414 0.910523 Cl\n0.037774 0.799586 0.089477 Cl\n0.740441 0.465507 0.896997 Cl\n0.240441 0.034493 0.103003 Cl\n0.259559 0.534493 0.103003 Cl\n0.759559 0.965507 0.896997 Cl\n0.535142 0.276223 0.361161 Cl\n0.035142 0.223777 0.638839 Cl\n0.464858 0.723777 0.638839 Cl\n0.964858 0.776223 0.361161 Cl\n0.843344 0.436388 0.183907 Cl\n0.343344 0.063612 0.816093 Cl\n0.156656 0.563612 0.816093 Cl\n0.656656 0.936388 0.183907 Cl\n0.200692 0.322652 0.323035 Cl\n0.700692 0.177348 0.676965 Cl\n0.799308 0.677348 0.676965 Cl\n0.299308 0.822652 0.323035 Cl\n0.721758 0.717566 0.141761 Cl\n0.221758 0.782434 0.858239 Cl\n0.278242 0.282434 0.858239 Cl\n0.778242 0.217566 0.141761 Cl\n0.794225 0.483725 0.412494 Cl\n0.294225 0.016275 0.587506 Cl\n0.205775 0.516275 0.587506 Cl\n0.705775 0.983725 0.412494 Cl\n0.556454 0.472137 0.161833 O\n0.056454 0.027863 0.838167 O\n0.443546 0.527863 0.838167 O\n0.943546 0.972137 0.161833 O\n",
"nsites": 60,
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"elements": [
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"Cl",
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"density": 3.093025437011661,
"density_atomic": 0.03741967191110731,
"volume": 1603.4346891798953,
"volume_molar": 16.093515662846965,
"formula_full": "Rb12 Cu12 Cl32 O4",
"formula_reduced": "Rb3Cu3Cl8O",
"formula_anonymous": "AB3C3D8",
"energy": -225.98447275,
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"spacegroup": 14
},
{
"id": "mp-1179119",
"created_at": "2022-09-04T14:43:56.171425Z",
"structure_string": "Sr1 In1 Cu3 Se4\n1.0\n6.218877 0.000000 0.000000\n0.000000 6.218877 0.000000\n0.000000 0.000000 6.218877\nSr In Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.234741 0.234741 0.234741 Se\n0.765259 0.765259 0.234741 Se\n0.234741 0.765259 0.765259 Se\n0.765259 0.234741 0.765259 Se\n",
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"formula_full": "Sr1 In1 Cu3 Se4",
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{
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"structure_string": "Br8 O4\n1.0\n4.347932 0.000000 0.000000\n0.000000 7.085290 0.000000\n0.000000 0.000000 10.409580\nBr O\n8 4\ndirect\n0.622526 0.321902 0.507040 Br\n0.377474 0.821902 0.492960 Br\n0.877474 0.321902 0.007040 Br\n0.122526 0.821902 0.992960 Br\n0.071905 0.503110 0.215799 Br\n0.928095 0.003110 0.784201 Br\n0.428095 0.503110 0.715799 Br\n0.571905 0.003110 0.284201 Br\n0.307682 0.696888 0.144791 O\n0.692318 0.196888 0.855209 O\n0.192318 0.696888 0.644791 O\n0.807682 0.196888 0.355209 O\n",
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{
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{
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{
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"structure_string": "K2 La2 Si2 S8\n1.0\n6.642666 0.000000 0.000000\n0.000000 6.643931 0.000000\n0.000000 2.550616 8.476251\nK La Si S\n2 2 2 8\ndirect\n0.750000 0.273332 0.933767 K\n0.250000 0.726668 0.066233 K\n0.750000 0.233761 0.447830 La\n0.250000 0.766239 0.552170 La\n0.750000 0.784655 0.317314 Si\n0.250000 0.215345 0.682686 Si\n0.501047 0.005979 0.721895 S\n0.001047 0.994021 0.278105 S\n0.498953 0.994021 0.278105 S\n0.998953 0.005979 0.721895 S\n0.750000 0.589246 0.166633 S\n0.250000 0.410754 0.833367 S\n0.750000 0.606396 0.561244 S\n0.250000 0.393604 0.438756 S\n",
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{
"id": "mp-669495",
"created_at": "2022-09-04T14:48:27.280544Z",
"structure_string": "Nd14 Cl32 O1\n1.0\n10.858509 -5.931478 0.000000\n10.858509 5.931478 0.000000\n7.618429 0.000000 9.749317\nNd Cl O\n14 32 1\ndirect\n0.334549 0.545768 0.811732 Nd\n0.811732 0.334549 0.545768 Nd\n0.545768 0.811732 0.334549 Nd\n0.665451 0.454232 0.188268 Nd\n0.188268 0.665451 0.454232 Nd\n0.454232 0.188268 0.665451 Nd\n0.735824 0.735824 0.735824 Nd\n0.264176 0.264176 0.264176 Nd\n0.881476 0.015913 0.232316 Nd\n0.232316 0.881476 0.015913 Nd\n0.015913 0.232316 0.881476 Nd\n0.118524 0.984087 0.767684 Nd\n0.767684 0.118524 0.984087 Nd\n0.984087 0.767684 0.118524 Nd\n0.236456 0.466334 0.710333 Cl\n0.710333 0.236456 0.466334 Cl\n0.466334 0.710333 0.236456 Cl\n0.763544 0.533666 0.289667 Cl\n0.289667 0.763544 0.533666 Cl\n0.533666 0.289667 0.763544 Cl\n0.937029 0.851129 0.578851 Cl\n0.578851 0.937029 0.851129 Cl\n0.851129 0.578851 0.937029 Cl\n0.062971 0.148871 0.421149 Cl\n0.421149 0.062971 0.148871 Cl\n0.148871 0.421149 0.062971 Cl\n0.392971 0.015416 0.446609 Cl\n0.446609 0.392971 0.015416 Cl\n0.015416 0.446609 0.392971 Cl\n0.607029 0.984584 0.553391 Cl\n0.553391 0.607029 0.984584 Cl\n0.984584 0.553391 0.607029 Cl\n0.375134 0.781710 0.786535 Cl\n0.786535 0.375134 0.781710 Cl\n0.781710 0.786535 0.375134 Cl\n0.624866 0.218290 0.213465 Cl\n0.213465 0.624866 0.218290 Cl\n0.218290 0.213465 0.624866 Cl\n0.072130 0.742708 0.865105 Cl\n0.865105 0.072130 0.742708 Cl\n0.742708 0.865105 0.072130 Cl\n0.927870 0.257292 0.134895 Cl\n0.134895 0.927870 0.257292 Cl\n0.257292 0.134895 0.927870 Cl\n0.588858 0.588858 0.588858 Cl\n0.411142 0.411142 0.411142 Cl\n0.000000 0.000000 0.000000 O\n",
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"volume": 1255.8486613309906,
"volume_molar": 16.09127108892084,
"formula_full": "Nd14 Cl32 O1",
"formula_reduced": "Nd14Cl32O",
"formula_anonymous": "AB14C32",
"energy": -248.69501608000004,
"energy_per_atom": -5.2913833208510646,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -228.36001608,
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"updated_at": "2021-11-28T01:39:16.872000Z",
"spacegroup": 148
},
{
"id": "mp-15120",
"created_at": "2022-09-04T14:39:06.260866Z",
"structure_string": "Rb2 Fe4 Se6\n1.0\n4.842460 -6.070477 0.000000\n4.842460 6.070477 0.000000\n0.000000 0.000000 5.453814\nRb Fe Se\n2 4 6\ndirect\n0.665681 0.334319 0.250000 Rb\n0.334319 0.665681 0.750000 Rb\n0.869135 0.869135 0.000000 Fe\n0.130865 0.130865 0.500000 Fe\n0.130865 0.130865 0.000000 Fe\n0.869135 0.869135 0.500000 Fe\n0.843589 0.618860 0.750000 Se\n0.156411 0.381140 0.250000 Se\n0.870408 0.129592 0.750000 Se\n0.129592 0.870408 0.250000 Se\n0.381140 0.156411 0.750000 Se\n0.618860 0.843589 0.250000 Se\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Fe-Rb-Se",
"density": 4.495597991849958,
"density_atomic": 0.03742502231370125,
"volume": 320.64109139106154,
"volume_molar": 16.09121488164164,
"formula_full": "Rb2 Fe4 Se6",
"formula_reduced": "RbFe2Se3",
"formula_anonymous": "AB2C3",
"energy": -65.72341589999999,
"energy_per_atom": -5.476951324999999,
"energy_above_hull": null,
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"energy_uncorrected": -62.8914159,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:33.151000Z",
"spacegroup": 63
},
{
"id": "mp-1008786",
"created_at": "2022-09-04T14:43:08.093719Z",
"structure_string": "Mg1 Te1\n1.0\n0.000000 2.989566 2.989566\n2.989566 0.000000 2.989566\n2.989566 2.989566 0.000000\nMg Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Te\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Mg-Te",
"density": 4.720268834151547,
"density_atomic": 0.0374261852527898,
"volume": 53.43852135854314,
"volume_molar": 16.090714881370662,
"formula_full": "Mg1 Te1",
"formula_reduced": "MgTe",
"formula_anonymous": "AB",
"energy": -6.786017429999999,
"energy_per_atom": -3.3930087149999997,
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"energy_uncorrected": -6.36401743,
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"total_magnetization": 0.0002368,
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"updated_at": "2021-11-28T01:36:07.166000Z",
"spacegroup": 225
}
]
}