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{
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{
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{
"id": "mp-1077939",
"created_at": "2022-09-04T14:47:55.605757Z",
"structure_string": "Cr1 Te4 Rh2\n1.0\n2.051392 6.578354 0.000000\n-2.051392 6.578354 0.000000\n0.000000 3.734786 6.003291\nCr Te Rh\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.367823 0.367823 0.965149 Te\n0.632177 0.632177 0.034851 Te\n0.129477 0.129477 0.534001 Te\n0.870523 0.870523 0.465999 Te\n0.253295 0.253295 0.737316 Rh\n0.746705 0.746705 0.262684 Rh\n",
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},
{
"id": "mp-675111",
"created_at": "2022-09-04T14:47:44.405128Z",
"structure_string": "Ce4 Ag4 P8\n1.0\n3.758836 4.012289 0.000000\n-3.758836 4.012289 0.000000\n0.000000 1.359295 10.991379\nCe Ag P\n4 4 8\ndirect\n0.685898 0.889854 0.159217 Ce\n0.889854 0.685898 0.659217 Ce\n0.314102 0.110146 0.840783 Ce\n0.110146 0.314102 0.340783 Ce\n0.808296 0.363542 0.960961 Ag\n0.636458 0.191704 0.539039 Ag\n0.191704 0.636458 0.039039 Ag\n0.363542 0.808296 0.460961 Ag\n0.821032 0.899835 0.903155 P\n0.178968 0.100165 0.096845 P\n0.486937 0.618257 0.837974 P\n0.100165 0.178968 0.596845 P\n0.618257 0.486937 0.337974 P\n0.899835 0.821032 0.403155 P\n0.513063 0.381743 0.162026 P\n0.381743 0.513063 0.662026 P\n",
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"formula_full": "Ce4 Ag4 P8",
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{
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"structure_string": "Nd1 In1 Au2\n1.0\n0.000000 3.576780 3.576780\n3.576780 0.000000 3.576780\n3.576780 3.576780 0.000000\nNd In Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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},
{
"id": "mp-1235700",
"created_at": "2022-09-04T14:47:44.598322Z",
"structure_string": "Li1 Sm2 S1 O2\n1.0\n3.658759 0.000000 0.000000\n-1.829380 3.168578 0.000000\n0.000000 0.000000 8.471283\nLi Sm S O\n1 2 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.214257 Sm\n0.666667 0.333333 0.785743 Sm\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.650217 O\n0.666667 0.333333 0.349783 O\n",
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{
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"structure_string": "Be1 Cr3\n1.0\n3.511214 0.000000 0.000000\n0.000000 3.511214 0.000000\n0.000000 0.000000 3.511214\nBe Cr\n1 3\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n",
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{
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"structure_string": "Mg6 Mn4 Al36\n1.0\n0.000000 7.209417 7.209417\n7.209417 0.000000 7.209417\n7.209417 7.209417 0.000000\nMg Mn Al\n6 4 36\ndirect\n0.250000 0.250000 0.250000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.000000 0.000000 0.000000 Mg\n0.125000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.334947 0.066446 0.799303 Al\n0.066446 0.799303 0.334947 Al\n0.915053 0.183554 0.450697 Al\n0.183554 0.450697 0.450697 Al\n0.066446 0.334947 0.799303 Al\n0.799303 0.799303 0.066446 Al\n0.799303 0.066446 0.799303 Al\n0.637418 0.637418 0.362582 Al\n0.799303 0.334947 0.066446 Al\n0.450697 0.450697 0.183554 Al\n0.450697 0.915053 0.450697 Al\n0.799303 0.066446 0.334947 Al\n0.637418 0.362582 0.637418 Al\n0.450697 0.183554 0.915053 Al\n0.183554 0.915053 0.450697 Al\n0.887418 0.887418 0.612582 Al\n0.066446 0.799303 0.799303 Al\n0.334947 0.799303 0.066446 Al\n0.799303 0.334947 0.799303 Al\n0.915053 0.450697 0.183554 Al\n0.612582 0.887418 0.887418 Al\n0.637418 0.362582 0.362582 Al\n0.450697 0.183554 0.450697 Al\n0.612582 0.887418 0.612582 Al\n0.183554 0.450697 0.915053 Al\n0.915053 0.450697 0.450697 Al\n0.362582 0.637418 0.637418 Al\n0.612582 0.612582 0.887418 Al\n0.887418 0.612582 0.612582 Al\n0.362582 0.362582 0.637418 Al\n0.450697 0.450697 0.915053 Al\n0.799303 0.799303 0.334947 Al\n0.334947 0.799303 0.799303 Al\n0.362582 0.637418 0.362582 Al\n0.887418 0.612582 0.887418 Al\n0.450697 0.915053 0.183554 Al\n",
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{
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"structure_string": "Cr8 Hg4 N8 Cl8 O28\n1.0\n8.114357 0.000000 0.000000\n0.000000 10.275300 0.000000\n0.000000 1.833664 15.579273\nCr Hg N Cl O\n8 4 8 8 28\ndirect\n0.123925 0.216521 0.526218 Cr\n0.623925 0.783479 0.973782 Cr\n0.876075 0.783479 0.473782 Cr\n0.376075 0.216521 0.026218 Cr\n0.188139 0.475921 0.620876 Cr\n0.688139 0.524079 0.879124 Cr\n0.811861 0.524079 0.379124 Cr\n0.311861 0.475921 0.120876 Cr\n0.387127 0.838808 0.561575 Hg\n0.887127 0.161192 0.938425 Hg\n0.612873 0.161192 0.438425 Hg\n0.112873 0.838808 0.061575 Hg\n0.189401 0.535199 0.863083 N\n0.689401 0.464801 0.636917 N\n0.810599 0.464801 0.136917 N\n0.310599 0.535199 0.363083 N\n0.397388 0.119725 0.791071 N\n0.897388 0.880275 0.708929 N\n0.602612 0.880275 0.208929 N\n0.102612 0.119725 0.291071 N\n0.123660 0.886949 0.913034 Cl\n0.623660 0.113051 0.586966 Cl\n0.876340 0.113051 0.086966 Cl\n0.376340 0.886949 0.413034 Cl\n0.395825 0.804341 0.709872 Cl\n0.895825 0.195659 0.790128 Cl\n0.604175 0.195659 0.290128 Cl\n0.104175 0.804341 0.209872 Cl\n0.068171 0.365893 0.566055 O\n0.568171 0.634107 0.933945 O\n0.931829 0.634107 0.433945 O\n0.431829 0.365893 0.066055 O\n0.220368 0.240721 0.959840 O\n0.720368 0.759279 0.540160 O\n0.779632 0.759279 0.040160 O\n0.279632 0.240721 0.459840 O\n0.178289 0.106352 0.604138 O\n0.678289 0.893648 0.895862 O\n0.821711 0.893648 0.395862 O\n0.321711 0.106352 0.104138 O\n0.032410 0.840271 0.525683 O\n0.532410 0.159729 0.974317 O\n0.967590 0.159729 0.474317 O\n0.467590 0.840271 0.025683 O\n0.315105 0.563331 0.555179 O\n0.815105 0.436669 0.944821 O\n0.684895 0.436669 0.444821 O\n0.184895 0.563331 0.055179 O\n0.069662 0.578601 0.664456 O\n0.569662 0.421399 0.835544 O\n0.930338 0.421399 0.335544 O\n0.430338 0.578601 0.164456 O\n0.296966 0.394074 0.695971 O\n0.796966 0.605926 0.804029 O\n0.703034 0.605926 0.304029 O\n0.203034 0.394074 0.195971 O\n",
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{
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"structure_string": "Ba2 Y2 Co4 O10\n1.0\n3.947771 0.000000 0.000000\n0.000000 7.584281 0.000000\n0.000000 0.000000 7.858180\nBa Y Co O\n2 2 4 10\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.727934 0.750000 Co\n0.500000 0.272066 0.250000 Co\n0.500000 0.751169 0.250000 Co\n0.500000 0.248831 0.750000 Co\n0.000000 0.689317 0.750000 O\n0.500000 0.687207 0.496885 O\n0.000000 0.685458 0.250000 O\n0.500000 0.008519 0.750000 O\n0.000000 0.314542 0.750000 O\n0.000000 0.310683 0.250000 O\n0.500000 0.312793 0.996885 O\n0.500000 0.312793 0.503115 O\n0.500000 0.687207 0.003115 O\n0.500000 0.991481 0.250000 O\n",
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"chemical_system": "Ba-Co-O-Y",
"density": 5.986254476546722,
"density_atomic": 0.07650400386917448,
"volume": 235.2818034305873,
"volume_molar": 7.871667436253598,
"formula_full": "Ba2 Y2 Co4 O10",
"formula_reduced": "BaYCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -137.37325707,
"energy_per_atom": -7.631847615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.95125707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.8295701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.001000Z",
"spacegroup": 51
},
{
"id": "mp-1022595",
"created_at": "2022-09-04T14:47:45.248492Z",
"structure_string": "Mg12 Zn2 Mo2\n1.0\n4.820355 0.000000 0.000000\n0.000000 6.173175 0.000000\n0.000000 0.000000 10.606017\nMg Zn Mo\n12 2 2\ndirect\n0.000000 0.264507 0.090720 Mg\n0.000000 0.735493 0.090720 Mg\n0.000000 0.500000 0.833414 Mg\n0.500000 0.242679 0.915787 Mg\n0.500000 0.757321 0.915787 Mg\n0.500000 0.500000 0.665593 Mg\n0.000000 0.764507 0.590720 Mg\n0.000000 0.235493 0.590720 Mg\n0.000000 0.000000 0.333414 Mg\n0.500000 0.742679 0.415787 Mg\n0.500000 0.257321 0.415787 Mg\n0.500000 0.000000 0.165593 Mg\n0.000000 0.500000 0.318208 Zn\n0.000000 0.000000 0.818208 Zn\n0.500000 0.500000 0.169771 Mo\n0.500000 0.000000 0.669771 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Mo"
],
"chemical_system": "Mg-Mo-Zn",
"density": 3.232441577520164,
"density_atomic": 0.05069674212112153,
"volume": 315.60213399460235,
"volume_molar": 11.878752969199228,
"formula_full": "Mg12 Zn2 Mo2",
"formula_reduced": "Mg6ZnMo",
"formula_anonymous": "ABC6",
"energy": -40.54233436,
"energy_per_atom": -2.5338958975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.54233436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6530272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.599000Z",
"spacegroup": 38
}
]
}