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{
"id": "mp-1147713",
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{
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{
"id": "mp-557436",
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"structure_string": "Na4 Nb8 P4 S40\n1.0\n4.132237 13.068313 0.000000\n-4.132237 13.068313 0.000000\n0.000000 0.093868 13.030664\nNa Nb P S\n4 8 4 40\ndirect\n0.946193 0.938183 0.119621 Na\n0.061817 0.053807 0.380379 Na\n0.938183 0.946193 0.619621 Na\n0.053807 0.061817 0.880379 Na\n0.575528 0.703790 0.277016 Nb\n0.581604 0.698067 0.986124 Nb\n0.424472 0.296210 0.722984 Nb\n0.698067 0.581604 0.486124 Nb\n0.703790 0.575528 0.777016 Nb\n0.418396 0.301933 0.013876 Nb\n0.301933 0.418396 0.513876 Nb\n0.296210 0.424472 0.222984 Nb\n0.979689 0.225336 0.628840 P\n0.225336 0.979689 0.128840 P\n0.774664 0.020311 0.871160 P\n0.020311 0.774664 0.371160 P\n0.018449 0.273893 0.496630 S\n0.346668 0.240551 0.869440 S\n0.429203 0.714887 0.131944 S\n0.240551 0.346668 0.369440 S\n0.402755 0.180737 0.143506 S\n0.981551 0.726107 0.503370 S\n0.726107 0.981551 0.003370 S\n0.714887 0.429203 0.631944 S\n0.829437 0.586129 0.905388 S\n0.677722 0.462108 0.351226 S\n0.653332 0.759449 0.130560 S\n0.453274 0.688107 0.416004 S\n0.311893 0.546726 0.083996 S\n0.114780 0.990609 0.627320 S\n0.023733 0.267811 0.760515 S\n0.819263 0.597245 0.356494 S\n0.798015 0.516761 0.132944 S\n0.597245 0.819263 0.856494 S\n0.976267 0.732189 0.239485 S\n0.732189 0.976267 0.739485 S\n0.570797 0.285113 0.868056 S\n0.201985 0.483239 0.867056 S\n0.413871 0.170563 0.594612 S\n0.546726 0.311893 0.583996 S\n0.759449 0.653332 0.630560 S\n0.267811 0.023733 0.260515 S\n0.285113 0.570797 0.368056 S\n0.170563 0.413871 0.094612 S\n0.180737 0.402755 0.643506 S\n0.009391 0.885220 0.872680 S\n0.322278 0.537892 0.648774 S\n0.990609 0.114780 0.127320 S\n0.462108 0.677722 0.851226 S\n0.483239 0.201985 0.367056 S\n0.586129 0.829437 0.405388 S\n0.516761 0.798015 0.632944 S\n0.537892 0.322278 0.148774 S\n0.885220 0.009391 0.372680 S\n0.273893 0.018449 0.996630 S\n0.688107 0.453274 0.916004 S\n",
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"formula_full": "Na4 Nb8 P4 S40",
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"spacegroup": 15
},
{
"id": "mp-1097307",
"created_at": "2022-09-04T14:45:59.227131Z",
"structure_string": "Zr2 Pt1 Au1\n1.0\n-5.209557 6.245909 8.451520\n5.209557 -6.245909 8.451520\n5.209557 6.245909 -8.451520\nZr Pt Au\n2 1 1\ndirect\n0.000000 0.232832 0.232832 Zr\n0.000000 0.767168 0.767168 Zr\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Au\n",
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"density": 0.8672549497268361,
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"formula_full": "Zr2 Pt1 Au1",
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"updated_at": "2021-11-28T01:37:17.064000Z",
"spacegroup": 71
},
{
"id": "mp-776017",
"created_at": "2022-09-04T14:45:59.179155Z",
"structure_string": "Li8 Fe8 F24\n1.0\n5.742143 0.000000 0.000000\n0.000000 9.248487 0.000000\n0.000000 0.000000 10.062567\nLi Fe F\n8 8 24\ndirect\n0.059040 0.585330 0.203329 Li\n0.559040 0.414670 0.203329 Li\n0.559040 0.914670 0.296671 Li\n0.059040 0.085330 0.296671 Li\n0.440960 0.085330 0.703329 Li\n0.940960 0.914670 0.703329 Li\n0.940960 0.414670 0.796671 Li\n0.440960 0.585330 0.796671 Li\n0.250000 0.284078 0.000000 Fe\n0.750000 0.088578 0.000000 Fe\n0.250000 0.911422 0.000000 Fe\n0.750000 0.715922 0.000000 Fe\n0.750000 0.588578 0.500000 Fe\n0.250000 0.784078 0.500000 Fe\n0.750000 0.215922 0.500000 Fe\n0.250000 0.411422 0.500000 Fe\n0.092394 0.087820 0.102075 F\n0.592394 0.912180 0.102075 F\n0.568412 0.241599 0.100349 F\n0.068412 0.758401 0.100349 F\n0.743887 0.566183 0.147052 F\n0.243887 0.433817 0.147052 F\n0.243887 0.933817 0.352948 F\n0.743887 0.066183 0.352948 F\n0.068412 0.258401 0.399651 F\n0.568412 0.741599 0.399651 F\n0.092394 0.587820 0.397925 F\n0.592394 0.412180 0.397925 F\n0.907606 0.412180 0.602075 F\n0.407606 0.587820 0.602075 F\n0.431588 0.258401 0.600349 F\n0.931588 0.741599 0.600349 F\n0.256113 0.933817 0.647052 F\n0.756113 0.066183 0.647052 F\n0.256113 0.433817 0.852948 F\n0.756113 0.566183 0.852948 F\n0.931588 0.241599 0.899651 F\n0.431588 0.758401 0.899651 F\n0.407606 0.087820 0.897925 F\n0.907606 0.912180 0.897925 F\n",
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{
"id": "mp-5898",
"created_at": "2022-09-04T14:45:59.184284Z",
"structure_string": "La1 Si2 Ni2\n1.0\n-2.056152 2.056152 4.833124\n2.056152 -2.056152 4.833124\n2.056152 2.056152 -4.833124\nLa Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.632392 0.632392 0.000000 Si\n0.367608 0.367608 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
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{
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"structure_string": "Ca2 V4 S8\n1.0\n-3.615498 3.615498 5.677962\n3.615498 -3.615498 5.677962\n3.615498 3.615498 -5.677962\nCa V S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.875000 0.125000 0.250000 V\n0.375000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.875000 0.125000 0.750000 V\n0.676877 0.905026 0.771851 S\n0.094974 0.866825 0.771851 S\n0.094974 0.323123 0.228149 S\n0.073123 0.344974 0.728149 S\n0.616825 0.344974 0.271851 S\n0.655026 0.383175 0.728149 S\n0.133175 0.905026 0.228149 S\n0.655026 0.926877 0.271851 S\n",
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{
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"structure_string": "Co1 Cu2 O3\n1.0\n-1.494253 1.494253 6.549175\n1.494253 -1.494253 6.549175\n1.494253 1.494253 -6.549175\nCo Cu O\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.334642 0.334642 0.000000 Cu\n0.665358 0.665358 0.000000 Cu\n0.837322 0.837322 0.000000 O\n0.162678 0.162678 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
"id": "mp-1179661",
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"structure_string": "Ru4 N12 Cl20 O4\n1.0\n6.892108 0.000000 0.000000\n0.000000 10.527630 0.000000\n0.000000 0.000000 13.473157\nRu N Cl O\n4 12 20 4\ndirect\n0.322285 0.750000 0.110164 Ru\n0.822285 0.250000 0.389836 Ru\n0.677715 0.250000 0.889836 Ru\n0.177715 0.750000 0.610164 Ru\n0.167484 0.500615 0.858867 N\n0.667484 0.499385 0.641133 N\n0.832516 0.000615 0.141133 N\n0.332516 0.999385 0.358867 N\n0.167484 0.999385 0.858867 N\n0.667484 0.000615 0.641133 N\n0.832516 0.499385 0.141133 N\n0.332516 0.500615 0.358867 N\n0.491916 0.750000 0.009210 N\n0.991916 0.250000 0.490790 N\n0.508084 0.250000 0.990790 N\n0.008084 0.750000 0.509210 N\n0.423440 0.250000 0.774533 Cl\n0.923440 0.750000 0.725467 Cl\n0.576560 0.750000 0.225467 Cl\n0.076560 0.250000 0.274533 Cl\n0.314575 0.971943 0.111992 Cl\n0.814575 0.028057 0.388008 Cl\n0.685425 0.471943 0.888008 Cl\n0.185425 0.528057 0.611992 Cl\n0.314575 0.528057 0.111992 Cl\n0.814575 0.471943 0.388008 Cl\n0.685425 0.028057 0.888008 Cl\n0.185425 0.971943 0.611992 Cl\n0.053297 0.750000 0.005049 Cl\n0.553297 0.250000 0.494951 Cl\n0.946703 0.250000 0.994951 Cl\n0.446703 0.750000 0.505049 Cl\n0.112025 0.750000 0.243430 Cl\n0.612025 0.250000 0.256570 Cl\n0.887975 0.250000 0.756570 Cl\n0.387975 0.750000 0.743430 Cl\n0.607329 0.750000 0.947458 O\n0.107329 0.250000 0.552542 O\n0.392671 0.250000 0.052542 O\n0.892671 0.750000 0.447458 O\n",
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{
"id": "mp-1075045",
"created_at": "2022-09-04T14:45:59.206018Z",
"structure_string": "Mg6 Si8\n1.0\n3.724328 0.000000 0.000000\n-1.749847 8.464198 0.000000\n-0.079707 -4.219478 8.630354\nMg Si\n6 8\ndirect\n0.926802 0.438080 0.324103 Mg\n0.293107 0.134146 0.067071 Mg\n0.709186 0.969107 0.243551 Mg\n0.834783 0.211539 0.588795 Mg\n0.512663 0.577073 0.632250 Mg\n0.066782 0.690022 0.966055 Mg\n0.334684 0.236866 0.386180 Si\n0.429143 0.409809 0.832256 Si\n0.702852 0.966259 0.713745 Si\n0.619731 0.781734 0.437457 Si\n0.089706 0.725086 0.260571 Si\n0.863123 0.273155 0.904565 Si\n0.463109 0.491683 0.112534 Si\n0.147728 0.848729 0.784237 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2614728272608478,
"density_atomic": 0.0514595150886092,
"volume": 272.0585294263483,
"volume_molar": 11.702676851171939,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.7539845,
"energy_per_atom": -3.625284607142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.3219845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.504000Z",
"spacegroup": 1
},
{
"id": "mp-779551",
"created_at": "2022-09-04T14:45:59.229015Z",
"structure_string": "Ba16 Br24 O4\n1.0\n6.300468 0.000000 0.000000\n0.000000 12.684878 0.000000\n0.000000 0.000000 22.232405\nBa Br O\n16 24 4\ndirect\n0.070799 0.522572 0.690301 Ba\n0.470696 0.778392 0.702521 Ba\n0.451666 0.165056 0.574313 Ba\n0.449841 0.588862 0.545392 Ba\n0.949841 0.911138 0.454608 Ba\n0.951666 0.334944 0.425687 Ba\n0.970696 0.721608 0.297479 Ba\n0.570799 0.977428 0.309699 Ba\n0.429201 0.477428 0.190301 Ba\n0.029304 0.221608 0.202521 Ba\n0.048334 0.834944 0.074313 Ba\n0.050159 0.411138 0.045392 Ba\n0.550159 0.088862 0.954608 Ba\n0.548334 0.665056 0.925687 Ba\n0.529304 0.278392 0.797479 Ba\n0.929201 0.022572 0.809699 Ba\n0.480454 0.048929 0.703044 Br\n0.972904 0.765412 0.752233 Br\n0.503629 0.376194 0.649921 Br\n0.950052 0.488571 0.544098 Br\n0.723659 0.804300 0.573537 Br\n0.950958 0.152687 0.536892 Br\n0.450958 0.347313 0.463108 Br\n0.223659 0.695700 0.426463 Br\n0.450052 0.011429 0.455902 Br\n0.003629 0.123806 0.350079 Br\n0.472904 0.734588 0.247767 Br\n0.980454 0.451071 0.296956 Br\n0.019546 0.951071 0.203044 Br\n0.527096 0.234588 0.252233 Br\n0.996371 0.623806 0.149921 Br\n0.549948 0.511429 0.044098 Br\n0.776341 0.195700 0.073537 Br\n0.549042 0.847313 0.036892 Br\n0.049042 0.652687 0.963108 Br\n0.276341 0.304300 0.926463 Br\n0.049948 0.988571 0.955902 Br\n0.496371 0.876194 0.850079 Br\n0.027096 0.265412 0.747767 Br\n0.519546 0.548929 0.796956 Br\n0.323834 0.635341 0.644197 O\n0.823834 0.864659 0.355803 O\n0.176166 0.364659 0.144197 O\n0.676166 0.135341 0.855803 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ba",
"Br",
"O"
],
"chemical_system": "Ba-Br-O",
"density": 3.905423962721091,
"density_atomic": 0.024763220597200562,
"volume": 1776.8286571325104,
"volume_molar": 24.318891544667625,
"formula_full": "Ba16 Br24 O4",
"formula_reduced": "Ba4Br6O",
"formula_anonymous": "AB4C6",
"energy": -204.40549749,
"energy_per_atom": -4.645579488409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.84149749,
"band_gap": 3.3563,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.727000Z",
"spacegroup": 19
}
]
}