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{
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{
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{
"id": "mp-1226106",
"created_at": "2022-09-04T14:40:35.147678Z",
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{
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"created_at": "2022-09-04T14:40:35.149470Z",
"structure_string": "Y1 Sn1 O3\n1.0\n4.141860 0.000000 0.000000\n0.000000 4.141860 0.000000\n0.000000 0.000000 4.141860\nY Sn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1184205",
"created_at": "2022-09-04T14:40:35.151757Z",
"structure_string": "Er3 Np1\n1.0\n4.948739 0.000000 0.000000\n0.000000 4.948739 0.000000\n0.000000 0.000000 4.948739\nEr Np\n3 1\ndirect\n0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Np\n",
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{
"id": "mp-1009752",
"created_at": "2022-09-04T14:40:35.161480Z",
"structure_string": "Sc1 Si1\n1.0\n0.000000 3.087512 3.087512\n3.087512 0.000000 3.087512\n3.087512 3.087512 0.000000\nSc Si\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Si\n",
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{
"id": "mp-673047",
"created_at": "2022-09-04T14:40:35.163543Z",
"structure_string": "Cu6 P6 O24\n1.0\n5.107673 -7.111025 0.000000\n5.107673 7.111025 0.000000\n-4.792468 0.000000 7.327158\nCu P O\n6 6 24\ndirect\n0.472765 0.241900 0.056257 Cu\n0.241900 0.056257 0.472765 Cu\n0.056257 0.472765 0.241900 Cu\n0.767648 0.963955 0.547088 Cu\n0.547088 0.767648 0.963955 Cu\n0.963955 0.547088 0.767648 Cu\n0.716476 0.119992 0.906164 P\n0.208147 0.429991 0.609876 P\n0.429991 0.609876 0.208147 P\n0.609876 0.208147 0.429991 P\n0.119992 0.906164 0.716476 P\n0.906164 0.716476 0.119992 P\n0.297369 0.618679 0.286866 O\n0.700332 0.081173 0.408107 O\n0.408107 0.700332 0.081173 O\n0.411235 0.091955 0.382019 O\n0.659598 0.005206 0.704668 O\n0.002440 0.918389 0.267728 O\n0.618679 0.286866 0.297369 O\n0.366533 0.626945 0.711531 O\n0.005206 0.704668 0.659598 O\n0.626945 0.711531 0.366533 O\n0.215862 0.914287 0.594823 O\n0.918389 0.267728 0.002440 O\n0.001346 0.002161 0.692624 O\n0.914287 0.594823 0.215862 O\n0.704668 0.659598 0.005206 O\n0.002161 0.692624 0.001346 O\n0.091955 0.382019 0.411235 O\n0.594823 0.215862 0.914287 O\n0.286866 0.297369 0.618679 O\n0.081173 0.408107 0.700332 O\n0.267728 0.002440 0.918389 O\n0.692624 0.001346 0.002161 O\n0.382019 0.411235 0.091955 O\n0.711531 0.366533 0.626945 O\n",
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{
"id": "mp-1096691",
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"structure_string": "Sr2 Tl1 Pb1\n1.0\n-6.598010 6.922155 9.791845\n6.598010 -6.922155 9.791845\n6.598010 6.922155 -9.791845\nSr Tl Pb\n2 1 1\ndirect\n0.000000 0.251413 0.251413 Sr\n0.000000 0.748587 0.748587 Sr\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Pb\n",
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{
"id": "mp-1229068",
"created_at": "2022-09-04T14:40:35.244708Z",
"structure_string": "Al1 Cr3 O8\n1.0\n5.039573 -2.937817 0.000000\n5.039573 2.937817 0.000000\n3.326975 0.000000 4.791587\nAl Cr O\n1 3 8\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.264954 0.264954 0.264954 O\n0.695832 0.268310 0.268310 O\n0.268310 0.268310 0.695832 O\n0.268310 0.695832 0.268310 O\n0.735046 0.735046 0.735046 O\n0.304168 0.731690 0.731690 O\n0.731690 0.731690 0.304168 O\n0.731690 0.304168 0.731690 O\n",
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{
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"structure_string": "Rb12 Co4 O14\n1.0\n4.841382 -8.385519 0.000000\n4.841382 8.385519 0.000000\n0.000000 0.000000 10.018627\nRb Co O\n12 4 14\ndirect\n0.338543 0.968220 0.875807 Rb\n0.352054 0.962223 0.373111 Rb\n0.031780 0.370324 0.875807 Rb\n0.037777 0.389831 0.373111 Rb\n0.370324 0.338543 0.124193 Rb\n0.389831 0.352054 0.626889 Rb\n0.610169 0.647946 0.373111 Rb\n0.629676 0.661457 0.875807 Rb\n0.962223 0.610169 0.626889 Rb\n0.968220 0.629676 0.124193 Rb\n0.647946 0.037777 0.626889 Rb\n0.661457 0.031780 0.124193 Rb\n0.333333 0.666667 0.684273 Co\n0.333333 0.666667 0.064618 Co\n0.666667 0.333333 0.315727 Co\n0.666667 0.333333 0.935382 Co\n0.169715 0.480126 0.121458 O\n0.174865 0.475693 0.627283 O\n0.300828 0.825135 0.627283 O\n0.310411 0.830285 0.121458 O\n0.333333 0.666667 0.873401 O\n0.519874 0.689589 0.121458 O\n0.524307 0.699172 0.627283 O\n0.475693 0.300828 0.372717 O\n0.480126 0.310411 0.878542 O\n0.666667 0.333333 0.126599 O\n0.689589 0.169715 0.878542 O\n0.699172 0.174865 0.372717 O\n0.825135 0.524307 0.372717 O\n0.830285 0.519874 0.878542 O\n",
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{
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"energy_uncorrected": -188.67292063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.79689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.633000Z",
"spacegroup": 166
},
{
"id": "mp-1186479",
"created_at": "2022-09-04T14:40:35.200513Z",
"structure_string": "Pm2 Si1 Pt1\n1.0\n0.000000 3.624060 3.624060\n3.624060 0.000000 3.624060\n3.624060 3.624060 0.000000\nPm Si Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Si",
"Pt"
],
"chemical_system": "Pm-Pt-Si",
"density": 8.951458455718027,
"density_atomic": 0.042018820562216015,
"volume": 95.19543734163884,
"volume_molar": 14.332008084527732,
"formula_full": "Pm2 Si1 Pt1",
"formula_reduced": "Pm2SiPt",
"formula_anonymous": "ABC2",
"energy": -23.89405573,
"energy_per_atom": -5.9735139325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.96505573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.96e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.472000Z",
"spacegroup": 225
}
]
}