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{
"id": "mp-1245066",
"created_at": "2022-09-04T14:39:15.990032Z",
"structure_string": "Ti68 O34\n1.0\n10.575723 0.181937 0.116358\n0.179643 11.244273 -0.055250\n0.118405 -0.053362 11.554543\nTi O\n68 34\ndirect\n0.253273 0.773626 0.239864 Ti\n0.731699 0.112145 0.813613 Ti\n0.969578 0.666840 0.360027 Ti\n0.694994 0.385819 0.780092 Ti\n0.943413 0.235455 0.888435 Ti\n0.703291 0.914994 0.041670 Ti\n0.068721 0.927363 0.344872 Ti\n0.045600 0.224896 0.086101 Ti\n0.287302 0.861093 0.490877 Ti\n0.490451 0.005627 0.890297 Ti\n0.712424 0.612984 0.396443 Ti\n0.551635 0.820916 0.234593 Ti\n0.437802 0.304378 0.208394 Ti\n0.800318 0.839518 0.326572 Ti\n0.303953 0.385772 0.512937 Ti\n0.020922 0.895399 0.559895 Ti\n0.659352 0.414349 0.204186 Ti\n0.134534 0.993278 0.137881 Ti\n0.850675 0.655670 0.895786 Ti\n0.013402 0.157604 0.475015 Ti\n0.960056 0.970186 0.958706 Ti\n0.194902 0.794258 0.970928 Ti\n0.866257 0.023214 0.200392 Ti\n0.037877 0.561986 0.008443 Ti\n0.925041 0.293963 0.666936 Ti\n0.539396 0.256686 0.957073 Ti\n0.337537 0.005166 0.293492 Ti\n0.780235 0.071876 0.562122 Ti\n0.904842 0.251208 0.284134 Ti\n0.302633 0.661835 0.647303 Ti\n0.823765 0.414425 0.998090 Ti\n0.238875 0.102377 0.575047 Ti\n0.554799 0.257569 0.608357 Ti\n0.257630 0.919354 0.727872 Ti\n0.141068 0.477184 0.766299 Ti\n0.782787 0.365350 0.491601 Ti\n0.887372 0.467234 0.261899 Ti\n0.246057 0.368021 0.996792 Ti\n0.522913 0.956752 0.650729 Ti\n0.656464 0.200359 0.352362 Ti\n0.155551 0.529462 0.207736 Ti\n0.424604 0.174633 0.426992 Ti\n0.546349 0.432008 0.428575 Ti\n0.070467 0.749041 0.766556 Ti\n0.426048 0.471030 0.795385 Ti\n-0.001034 0.788337 0.147704 Ti\n0.541112 0.709650 0.021117 Ti\n0.555700 0.073434 0.166143 Ti\n0.019852 0.079825 0.712317 Ti\n0.768274 0.182332 0.069849 Ti\n0.194127 0.058130 0.921975 Ti\n0.627242 0.568284 0.624396 Ti\n0.216684 0.611914 0.417457 Ti\n0.477273 0.474026 0.035086 Ti\n0.846011 0.912070 0.739237 Ti\n0.478627 0.697195 0.456509 Ti\n0.035453 0.422888 0.460705 Ti\n0.359442 0.203720 0.783972 Ti\n0.179471 0.232143 0.290015 Ti\n0.651384 0.802560 0.802918 Ti\n0.444382 0.576955 0.244565 Ti\n0.564321 0.957902 0.413654 Ti\n0.909547 0.584121 0.627686 Ti\n0.414038 0.752427 0.831840 Ti\n0.747921 0.788772 0.560219 Ti\n0.322341 0.152233 0.079784 Ti\n0.777592 0.647395 0.143599 Ti\n0.380145 0.902126 0.065181 Ti\n0.163542 0.679364 0.095290 O\n0.323412 0.464242 0.139795 O\n0.737746 0.669961 0.708862 O\n0.684226 0.948566 0.238981 O\n0.516949 0.306686 0.779908 O\n0.458277 0.594460 0.911357 O\n0.049800 0.604467 0.501801 O\n0.414452 0.733723 0.151081 O\n0.362122 0.232681 0.597638 O\n0.177382 0.796978 0.622482 O\n0.608399 0.564683 0.116278 O\n0.027771 0.433086 0.638407 O\n0.200034 0.100828 0.405970 O\n0.286788 0.491360 0.655081 O\n0.321491 0.913238 0.893489 O\n0.206701 0.101756 0.750924 O\n0.630172 0.083689 0.987362 O\n0.018575 0.380614 0.973986 O\n0.924503 0.768514 0.638036 O\n0.743890 0.269041 0.911368 O\n0.740022 0.241683 0.658585 O\n0.001774 0.584861 0.817111 O\n0.263106 0.357702 0.826909 O\n0.710435 0.748740 0.967332 O\n0.827188 0.184863 0.429064 O\n0.417485 0.849742 0.361937 O\n0.056929 0.361994 0.234013 O\n0.385846 0.531207 0.417775 O\n0.027829 0.107263 0.246434 O\n0.924063 0.819556 0.865442 O\n0.971966 0.605454 0.184768 O\n0.329932 0.312598 0.354618 O\n0.753854 0.512909 0.874321 O\n0.588325 0.106358 0.509075 O\n",
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"formula_full": "Ti68 O34",
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"spacegroup": 1
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{
"id": "mp-633403",
"created_at": "2022-09-04T14:39:08.035930Z",
"structure_string": "Cu6 As8\n1.0\n-1.767689 4.261728 9.347491\n1.767689 -4.261728 9.347491\n1.767689 4.261728 -9.347491\nCu As\n6 8\ndirect\n0.272058 0.431265 0.840792 Cu\n0.727942 0.568735 0.159208 Cu\n0.409527 0.568735 0.840792 Cu\n0.590473 0.431265 0.159208 Cu\n0.318944 0.318944 0.000000 Cu\n0.681056 0.681056 0.000000 Cu\n0.132102 0.838575 0.293528 As\n0.867898 0.161425 0.706472 As\n0.454953 0.161425 0.293528 As\n0.545047 0.838575 0.706472 As\n0.212957 0.000000 0.212957 As\n0.787043 0.000000 0.787043 As\n0.228410 0.728410 0.500000 As\n0.771590 0.271590 0.500000 As\n",
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"elements": [
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"density": 5.781172982420961,
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"formula_full": "Cu6 As8",
"formula_reduced": "Cu3As4",
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{
"id": "mp-1100452",
"created_at": "2022-09-04T14:39:06.697327Z",
"structure_string": "Mg6 Si6\n1.0\n2.272683 4.963296 0.000000\n-2.272683 4.963296 0.000000\n0.000000 1.203176 9.692496\nMg Si\n6 6\ndirect\n0.090108 0.090108 0.874229 Mg\n0.909892 0.909892 0.125771 Mg\n0.442683 0.442683 0.355578 Mg\n0.557317 0.557317 0.644422 Mg\n0.206550 0.206550 0.165720 Mg\n0.793450 0.793450 0.834280 Mg\n0.258596 0.258596 0.634501 Si\n0.117633 0.117633 0.450033 Si\n0.414318 0.414318 0.915321 Si\n0.585682 0.585682 0.084679 Si\n0.741404 0.741404 0.365499 Si\n0.882367 0.882367 0.549967 Si\n",
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"formula_full": "Mg6 Si6",
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{
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"structure_string": "Th1 C1\n1.0\n0.000000 2.677302 2.677302\n2.677302 0.000000 2.677302\n2.677302 2.677302 0.000000\nTh C\n1 1\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 C\n",
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{
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"structure_string": "Ce6 Sc2\n1.0\n3.409336 -5.905142 0.000000\n3.409336 5.905142 0.000000\n0.000000 0.000000 5.598210\nCe Sc\n6 2\ndirect\n0.172686 0.345371 0.250000 Ce\n0.654629 0.827314 0.250000 Ce\n0.172686 0.827314 0.250000 Ce\n0.827314 0.654629 0.750000 Ce\n0.345371 0.172686 0.750000 Ce\n0.827314 0.172686 0.750000 Ce\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n",
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{
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{
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"structure_string": "Rb1 P1\n1.0\n4.428720 -2.443925 0.000000\n4.428720 2.443925 0.000000\n3.080076 0.000000 4.012413\nRb P\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 P\n",
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{
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"structure_string": "Er3 Ni9\n1.0\n8.187004 -2.464951 0.000000\n8.187004 2.464951 0.000000\n7.444854 0.000000 4.204422\nEr Ni\n3 9\ndirect\n0.000000 0.000000 0.000000 Er\n0.861391 0.861391 0.861391 Er\n0.138609 0.138609 0.138609 Er\n0.500000 0.500000 0.500000 Ni\n0.666887 0.666887 0.666887 Ni\n0.333113 0.333113 0.333113 Ni\n0.416940 0.919295 0.416940 Ni\n0.416940 0.416940 0.919295 Ni\n0.919295 0.416940 0.416940 Ni\n0.583060 0.080705 0.583060 Ni\n0.583060 0.583060 0.080705 Ni\n0.080705 0.583060 0.583060 Ni\n",
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{
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{
"id": "mp-1062597",
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"structure_string": "Ho1 Pd2\n1.0\n-1.976075 1.976075 4.200326\n1.976075 -1.976075 4.200326\n1.976075 1.976075 -4.200326\nHo Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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{
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"structure_string": "Sm1 Fe12\n1.0\n-4.504132 4.504132 2.170450\n4.504132 -4.504132 2.170450\n4.504132 4.504132 -2.170450\nSm Fe\n1 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.261389 0.500000 0.761389 Fe\n0.500000 0.261389 0.761389 Fe\n0.738611 0.500000 0.238611 Fe\n0.500000 0.738611 0.238611 Fe\n0.225097 0.225097 0.450194 Fe\n0.774903 0.225097 0.000000 Fe\n0.774903 0.774903 0.549806 Fe\n0.225097 0.774903 0.000000 Fe\n0.365529 0.000000 0.365529 Fe\n0.000000 0.365529 0.365529 Fe\n0.634471 0.000000 0.634471 Fe\n0.000000 0.634471 0.634471 Fe\n",
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"formula_full": "Sm1 Fe12",
"formula_reduced": "SmFe12",
"formula_anonymous": "AB12",
"energy": -102.99398376,
"energy_per_atom": -7.922614135384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.99398376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9013895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.162000Z",
"spacegroup": 139
},
{
"id": "mp-1950",
"created_at": "2022-09-04T14:39:15.536844Z",
"structure_string": "Sr2 S4\n1.0\n-3.070037 3.070037 3.874433\n3.070037 -3.070037 3.874433\n3.070037 3.070037 -3.874433\nSr S\n2 4\ndirect\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.877943 0.377943 0.255886 S\n0.377943 0.122057 0.500000 S\n0.122057 0.622057 0.744114 S\n0.622057 0.877943 0.500000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"S"
],
"chemical_system": "S-Sr",
"density": 3.4502647980005725,
"density_atomic": 0.04107673201979474,
"volume": 146.06809512277218,
"volume_molar": 14.660710489573393,
"formula_full": "Sr2 S4",
"formula_reduced": "SrS2",
"formula_anonymous": "AB2",
"energy": -30.22397602,
"energy_per_atom": -5.037329336666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.21197602,
"band_gap": 1.2822,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.435000Z",
"spacegroup": 140
}
]
}