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{
"id": "mp-13032",
"created_at": "2022-09-04T14:47:27.795693Z",
"structure_string": "Mg1 S1\n1.0\n0.000000 2.849066 2.849066\n2.849066 0.000000 2.849066\n2.849066 2.849066 0.000000\nMg S\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 S\n",
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"volume": 46.25274642565804,
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"formula_full": "Mg1 S1",
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"energy": -9.06022963,
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{
"id": "mp-558055",
"created_at": "2022-09-04T14:47:27.802589Z",
"structure_string": "In4 Cu4 Si2 S12\n1.0\n3.430832 5.995863 0.000000\n-3.430832 5.995863 0.000000\n0.000000 4.195513 11.354956\nIn Cu Si S\n4 4 2 12\ndirect\n0.534492 0.300747 0.441250 In\n0.171775 0.311384 0.746661 In\n0.311384 0.171775 0.246661 In\n0.300747 0.534492 0.941250 In\n0.389477 0.813255 0.596938 Cu\n0.787836 0.013921 0.746412 Cu\n0.813255 0.389477 0.096938 Cu\n0.013921 0.787836 0.246412 Cu\n0.407608 0.929953 0.004453 Si\n0.929953 0.407608 0.504453 Si\n0.692355 0.149794 0.248903 S\n0.830107 0.351495 0.690836 S\n0.535731 0.031617 0.637384 S\n0.082645 0.112088 0.954825 S\n0.112088 0.082645 0.454825 S\n0.149794 0.692355 0.748903 S\n0.031617 0.535731 0.137384 S\n0.601343 0.111614 0.939439 S\n0.351495 0.830107 0.190836 S\n0.111614 0.601343 0.439439 S\n0.617108 0.616649 0.440347 S\n0.616649 0.617108 0.940347 S\n",
"nsites": 22,
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"elements": [
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"Si",
"S"
],
"chemical_system": "Cu-In-S-Si",
"density": 4.103377232247195,
"density_atomic": 0.04709296950167938,
"volume": 467.1610270661624,
"volume_molar": 12.78777028444818,
"formula_full": "In4 Cu4 Si2 S12",
"formula_reduced": "In2Cu2SiS6",
"formula_anonymous": "AB2C2D6",
"energy": -104.43647373,
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"energy_uncorrected": -98.40047373,
"band_gap": 0.4584000000000001,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.488000Z",
"spacegroup": 9
},
{
"id": "mp-1035120",
"created_at": "2022-09-04T14:47:35.727164Z",
"structure_string": "Mg14 Nb1 Co1 O16\n1.0\n8.623555 0.000000 0.000000\n0.000000 8.655055 0.000000\n0.000000 0.000000 4.269059\nMg Nb Co O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.234477 0.500000 Mg\n0.000000 0.765523 0.500000 Mg\n0.500000 0.246599 0.500000 Mg\n0.500000 0.753401 0.500000 Mg\n0.247308 0.000000 0.500000 Mg\n0.258108 0.500000 0.500000 Mg\n0.752692 0.000000 0.500000 Mg\n0.741892 0.500000 0.500000 Mg\n0.250773 0.241741 0.000000 Mg\n0.250773 0.758259 0.000000 Mg\n0.749227 0.241741 0.000000 Mg\n0.749227 0.758259 0.000000 Mg\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Co\n0.263722 0.000000 0.000000 O\n0.256783 0.500000 0.000000 O\n0.736278 0.000000 0.000000 O\n0.743217 0.500000 0.000000 O\n0.248251 0.251254 0.500000 O\n0.248251 0.748746 0.500000 O\n0.751749 0.251254 0.500000 O\n0.751749 0.748746 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.252439 0.000000 O\n0.000000 0.747561 0.000000 O\n0.500000 0.252416 0.000000 O\n0.500000 0.747584 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Mg-Nb-O",
"density": 3.8987053239928335,
"density_atomic": 0.10042958122418302,
"volume": 318.6312201040477,
"volume_molar": 5.996381431240992,
"formula_full": "Mg14 Nb1 Co1 O16",
"formula_reduced": "Mg14NbCoO16",
"formula_anonymous": "ABC14D16",
"energy": -208.53925063,
"energy_per_atom": -6.5168515821875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -195.90925063,
"band_gap": 1.5412999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.144448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.499000Z",
"spacegroup": 47
},
{
"id": "mp-1522883",
"created_at": "2022-09-04T14:47:25.926907Z",
"structure_string": "Ba2 Sr2 Gd2 Nb2 O12\n1.0\n5.991328 -0.012349 -0.011402\n-0.014870 6.026401 -0.015155\n-0.019135 -0.024062 8.495671\nBa Sr Gd Nb O\n2 2 2 2 12\ndirect\n0.506096 0.526205 0.250028 Ba\n0.493904 0.473795 0.749972 Ba\n0.994213 0.032470 0.250907 Sr\n0.005787 0.967530 0.749093 Sr\n-0.000000 0.500000 -0.000000 Gd\n0.500000 -0.000000 0.500000 Gd\n0.500000 -0.000000 -0.000000 Nb\n-0.000000 0.500000 0.500000 Nb\n0.230272 0.198077 0.961134 O\n0.264321 0.704916 0.533868 O\n0.769728 0.801923 0.038866 O\n0.735679 0.295084 0.466132 O\n0.297055 0.734354 0.964178 O\n0.195538 0.227294 0.537572 O\n0.702945 0.265646 0.035822 O\n0.804462 0.772706 0.462428 O\n0.423479 0.991792 0.233664 O\n0.061558 0.478226 0.265830 O\n0.576521 0.008208 0.766336 O\n0.938442 0.521774 0.734170 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Gd",
"Nb",
"O"
],
"chemical_system": "Ba-Gd-Nb-O-Sr",
"density": 6.183287672549032,
"density_atomic": 0.06520161632093649,
"volume": 306.7408620908363,
"volume_molar": 9.23618324177382,
"formula_full": "Ba2 Sr2 Gd2 Nb2 O12",
"formula_reduced": "BaSrGdNbO6",
"formula_anonymous": "ABCDE6",
"energy": -183.33472856,
"energy_per_atom": -9.166736428,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -175.09072856,
"band_gap": 2.7823,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.088000Z",
"spacegroup": 2
},
{
"id": "mp-34141",
"created_at": "2022-09-04T14:47:45.062460Z",
"structure_string": "Sr2 La4 S8\n1.0\n-4.410531 4.410531 4.396377\n4.410531 -4.410531 4.396377\n4.410531 4.410531 -4.396377\nSr La S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Sr\n0.125000 0.503510 0.878510 La\n0.496490 0.375000 0.621490 La\n0.625000 0.246490 0.121490 La\n0.753510 0.875000 0.378510 La\n0.866779 0.617755 0.098249 S\n0.018530 0.269505 0.401751 S\n0.231470 0.133221 0.750975 S\n0.383221 0.981470 0.250975 S\n0.519505 0.768530 0.901751 S\n0.382245 0.480495 0.249025 S\n0.730495 0.132245 0.749025 S\n0.867755 0.616779 0.598249 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"La",
"S"
],
"chemical_system": "La-S-Sr",
"density": 4.7928912399565435,
"density_atomic": 0.04092525172338526,
"volume": 342.0870834131047,
"volume_molar": 14.714975489225555,
"formula_full": "Sr2 La4 S8",
"formula_reduced": "Sr(LaS2)2",
"formula_anonymous": "AB2C4",
"energy": -90.77814828,
"energy_per_atom": -6.484153448571428,
"energy_above_hull": null,
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"band_gap": 2.2358,
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"total_magnetization": 0.0022402,
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"updated_at": "2021-11-28T01:38:23.308000Z",
"spacegroup": 122
},
{
"id": "mp-685127",
"created_at": "2022-09-04T14:47:46.665557Z",
"structure_string": "Na1 Mn2 Mo2 H3 O10\n1.0\n3.970723 5.146612 0.000000\n-3.970723 5.146612 0.000000\n0.000000 4.614775 5.715701\nNa Mn Mo H O\n1 2 2 3 10\ndirect\n0.556198 0.443802 0.500000 Na\n0.869404 0.497764 0.709164 Mn\n0.502236 0.130596 0.290836 Mn\n0.989197 0.971905 0.806801 Mo\n0.028095 0.010803 0.193199 Mo\n0.693209 0.608152 0.022137 H\n0.481719 0.518281 0.000000 H\n0.391848 0.306791 0.977863 H\n0.844250 0.692681 0.861551 O\n0.538917 0.518666 0.812636 O\n0.795999 0.882876 0.150356 O\n0.093244 0.724107 0.384025 O\n0.275893 0.906756 0.615975 O\n0.758815 0.142802 0.354445 O\n0.857198 0.241185 0.645555 O\n0.117124 0.204001 0.849644 O\n0.481334 0.461083 0.187364 O\n0.307319 0.155750 0.138449 O\n",
"nsites": 18,
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"elements": [
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"Mn",
"Mo",
"H",
"O"
],
"chemical_system": "H-Mn-Mo-Na-O",
"density": 3.46711333324373,
"density_atomic": 0.07705165790750314,
"volume": 233.60950937107864,
"volume_molar": 7.815718601706526,
"formula_full": "Na1 Mn2 Mo2 H3 O10",
"formula_reduced": "NaMn2Mo2H3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -130.33037837,
"energy_per_atom": -7.240576576111112,
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"updated_at": "2021-11-28T01:38:22.856000Z",
"spacegroup": 5
},
{
"id": "mp-699501",
"created_at": "2022-09-04T14:47:45.829182Z",
"structure_string": "Ba20 H40 O40\n1.0\n11.120170 0.000000 0.000000\n0.000000 7.220721 0.000000\n0.000000 6.927214 16.747259\nBa H O\n20 40 40\ndirect\n0.822469 0.186956 0.747020 Ba\n0.677531 0.186956 0.247020 Ba\n0.177531 0.813044 0.252980 Ba\n0.322469 0.813044 0.752980 Ba\n0.976359 0.535253 0.876088 Ba\n0.523641 0.535253 0.376088 Ba\n0.023641 0.464747 0.123912 Ba\n0.476359 0.464747 0.623912 Ba\n0.520462 0.794367 0.124938 Ba\n0.979538 0.794367 0.624938 Ba\n0.479538 0.205633 0.875062 Ba\n0.020462 0.205633 0.375062 Ba\n0.830072 0.941526 0.988525 Ba\n0.669928 0.941526 0.488525 Ba\n0.169928 0.058474 0.011475 Ba\n0.330072 0.058474 0.511475 Ba\n0.669261 0.423298 0.008429 Ba\n0.830739 0.423298 0.508429 Ba\n0.330739 0.576702 0.991571 Ba\n0.169261 0.576702 0.491571 Ba\n0.561023 0.030419 0.727298 H\n0.938977 0.030419 0.227298 H\n0.438977 0.969581 0.272702 H\n0.061023 0.969581 0.772702 H\n0.787723 0.683126 0.753969 H\n0.712277 0.683126 0.253969 H\n0.212277 0.316874 0.246031 H\n0.287723 0.316874 0.746031 H\n0.079531 0.210874 0.830985 H\n0.420469 0.210874 0.330985 H\n0.920469 0.789126 0.169015 H\n0.579531 0.789126 0.669015 H\n0.431026 0.347640 0.165804 H\n0.068974 0.347640 0.665804 H\n0.568974 0.652360 0.834196 H\n0.931026 0.652360 0.334196 H\n0.706855 0.821201 0.859552 H\n0.793145 0.821201 0.359552 H\n0.293145 0.178799 0.140448 H\n0.206855 0.178799 0.640448 H\n0.790557 0.015644 0.137878 H\n0.709443 0.015644 0.637878 H\n0.209443 0.984356 0.862122 H\n0.290557 0.984356 0.362122 H\n0.740402 0.390919 0.844970 H\n0.759598 0.390919 0.344970 H\n0.259598 0.609081 0.155030 H\n0.240402 0.609081 0.655030 H\n0.757267 0.585212 0.152640 H\n0.742733 0.585212 0.652640 H\n0.242733 0.414788 0.847360 H\n0.257267 0.414788 0.347360 H\n0.547404 0.791130 0.926102 H\n0.952596 0.791130 0.426102 H\n0.452596 0.208870 0.073898 H\n0.047404 0.208870 0.573898 H\n0.947291 0.150469 0.072589 H\n0.552709 0.150469 0.572589 H\n0.052709 0.849531 0.927411 H\n0.447291 0.849531 0.427411 H\n0.575973 0.131227 0.749442 O\n0.924027 0.131227 0.249442 O\n0.424027 0.868773 0.250558 O\n0.075973 0.868773 0.750558 O\n0.822144 0.563397 0.749888 O\n0.677856 0.563397 0.249888 O\n0.177856 0.436603 0.250112 O\n0.322144 0.436603 0.750112 O\n0.008599 0.145019 0.861232 O\n0.491401 0.145019 0.361232 O\n0.991401 0.854981 0.138768 O\n0.508599 0.854981 0.638768 O\n0.501786 0.396445 0.132332 O\n0.998214 0.396445 0.632332 O\n0.498214 0.603555 0.867668 O\n0.001786 0.603555 0.367668 O\n0.790755 0.785485 0.873239 O\n0.709245 0.785485 0.373239 O\n0.209245 0.214515 0.126761 O\n0.290755 0.214515 0.626761 O\n0.707758 0.044559 0.119300 O\n0.792242 0.044559 0.619300 O\n0.292242 0.955441 0.880700 O\n0.207758 0.955441 0.380700 O\n0.721671 0.268700 0.892123 O\n0.778329 0.268700 0.392123 O\n0.278329 0.731300 0.107877 O\n0.221671 0.731300 0.607877 O\n0.783943 0.560597 0.105236 O\n0.716057 0.560597 0.605236 O\n0.216057 0.439403 0.894764 O\n0.283943 0.439403 0.394764 O\n0.558576 0.814767 0.975610 O\n0.941424 0.814767 0.475610 O\n0.441424 0.185233 0.024390 O\n0.058576 0.185233 0.524390 O\n0.947223 0.270518 0.022890 O\n0.552777 0.270518 0.522890 O\n0.052777 0.729482 0.977110 O\n0.447223 0.729482 0.477110 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
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"H",
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],
"chemical_system": "Ba-H-O",
"density": 4.231617318136728,
"density_atomic": 0.07436426192704425,
"volume": 1344.7319640999858,
"volume_molar": 8.098165172281382,
"formula_full": "Ba20 H40 O40",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy": -576.58778469,
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"updated_at": "2021-11-28T01:38:24.066000Z",
"spacegroup": 14
},
{
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