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{
"id": "mp-755742",
"created_at": "2022-09-04T14:44:11.714457Z",
"structure_string": "Ho4 Sb4 O14\n1.0\n-3.699845 3.853137 5.319221\n3.699845 -3.853137 5.319221\n3.699845 3.853137 -5.319221\nHo Sb O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.128841 0.828191 0.203126 O\n0.119030 0.872165 0.753134 O\n0.371159 0.574285 0.699350 O\n0.125065 0.425715 0.796874 O\n0.625065 0.828191 0.699350 O\n0.380970 0.134104 0.753134 O\n0.750000 0.531594 0.781594 O\n0.250000 0.468406 0.218406 O\n0.619030 0.865896 0.246866 O\n0.628841 0.425715 0.300650 O\n0.874935 0.574285 0.203126 O\n0.374935 0.171809 0.300650 O\n0.880970 0.127835 0.246866 O\n0.871159 0.171809 0.796874 O\n",
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"formula_full": "Ho4 Sb4 O14",
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{
"id": "mp-1013562",
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"structure_string": "Ba3 Sb1 As1\n1.0\n6.217785 0.000000 0.000000\n0.000000 6.217785 0.000000\n0.000000 0.000000 6.217785\nBa Sb As\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 As\n",
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"formula_full": "Ba3 Sb1 As1",
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"updated_at": "2021-11-28T01:36:30.836000Z",
"spacegroup": 221
},
{
"id": "mp-775012",
"created_at": "2022-09-04T14:44:10.495843Z",
"structure_string": "Li6 Co4 P6 O24\n1.0\n7.790146 -4.159137 0.000000\n7.790146 4.159137 0.000000\n5.569594 0.000000 6.853059\nLi Co P O\n6 4 6 24\ndirect\n0.668363 0.264129 0.920741 Li\n0.264129 0.920741 0.668363 Li\n0.920741 0.668363 0.264129 Li\n0.079259 0.331637 0.735871 Li\n0.735871 0.079259 0.331637 Li\n0.331637 0.735871 0.079259 Li\n0.852346 0.852346 0.852346 Co\n0.652780 0.652780 0.652780 Co\n0.347220 0.347220 0.347220 Co\n0.147654 0.147654 0.147654 Co\n0.257839 0.538329 0.957552 P\n0.957552 0.257839 0.538329 P\n0.538329 0.957552 0.257839 P\n0.461671 0.042448 0.742161 P\n0.042448 0.742161 0.461671 P\n0.742161 0.461671 0.042448 P\n0.784769 0.467849 0.839113 O\n0.467849 0.839113 0.784769 O\n0.839113 0.784769 0.467849 O\n0.474861 0.505897 0.825611 O\n0.123945 0.746490 0.873036 O\n0.204940 0.384335 0.986743 O\n0.873036 0.123945 0.746490 O\n0.825611 0.474861 0.505897 O\n0.505897 0.825611 0.474861 O\n0.615665 0.013257 0.795060 O\n0.253510 0.126964 0.876055 O\n0.013257 0.795060 0.615665 O\n0.986743 0.204940 0.384335 O\n0.746490 0.873036 0.123945 O\n0.384335 0.986743 0.204940 O\n0.494103 0.174389 0.525139 O\n0.174389 0.525139 0.494103 O\n0.126964 0.876055 0.253510 O\n0.795060 0.615665 0.013257 O\n0.876055 0.253510 0.126964 O\n0.525139 0.494103 0.174389 O\n0.160887 0.215231 0.532151 O\n0.532151 0.160887 0.215231 O\n0.215231 0.532151 0.160887 O\n",
"nsites": 40,
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],
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"formula_full": "Li6 Co4 P6 O24",
"formula_reduced": "Li3Co2(PO4)3",
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},
{
"id": "mp-1032036",
"created_at": "2022-09-04T14:44:10.502511Z",
"structure_string": "Mg6 Zn1 Sn1 O8\n1.0\n8.869490 -0.000000 0.000000\n0.000000 4.439153 0.000000\n0.000000 0.000000 4.439153\nMg Zn Sn O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262996 0.000000 0.500000 Mg\n0.737004 -0.000000 0.500000 Mg\n0.262996 0.500000 0.000000 Mg\n0.737004 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Zn\n0.000000 0.500000 0.500000 Sn\n0.260133 0.000000 -0.000000 O\n0.739867 -0.000000 0.000000 O\n0.271787 0.500000 0.500000 O\n0.728213 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"O"
],
"chemical_system": "Mg-O-Sn-Zn",
"density": 4.350736533226578,
"density_atomic": 0.09154214970931146,
"volume": 174.78287379974557,
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"formula_full": "Mg6 Zn1 Sn1 O8",
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"formula_anonymous": "ABC6D8",
"energy": -94.42175629,
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"updated_at": "2021-11-28T01:36:30.525000Z",
"spacegroup": 123
},
{
"id": "mp-1203799",
"created_at": "2022-09-04T14:44:10.910616Z",
"structure_string": "Ti4 Pb4 S24 O84\n1.0\n13.068939 0.000000 0.000000\n0.000000 7.229603 0.000000\n0.000000 0.756182 18.219261\nTi Pb S O\n4 4 24 84\ndirect\n0.132561 0.295768 0.247595 Ti\n0.632561 0.704232 0.252405 Ti\n0.867439 0.704232 0.752405 Ti\n0.367439 0.295768 0.747595 Ti\n0.253679 0.952856 0.514743 Pb\n0.753679 0.047144 0.985257 Pb\n0.746321 0.047144 0.485257 Pb\n0.246321 0.952856 0.014743 Pb\n0.021587 0.211021 0.404977 S\n0.521587 0.788979 0.095023 S\n0.978413 0.788979 0.595023 S\n0.478413 0.211021 0.904977 S\n0.199138 0.440282 0.409095 S\n0.699138 0.559718 0.090905 S\n0.800862 0.559718 0.590905 S\n0.300862 0.440282 0.909095 S\n0.006612 0.202861 0.099654 S\n0.506612 0.797139 0.400346 S\n0.993388 0.797139 0.900346 S\n0.493388 0.202861 0.599654 S\n0.049032 0.594954 0.122707 S\n0.549032 0.405046 0.377293 S\n0.950968 0.405046 0.877293 S\n0.450968 0.594954 0.622707 S\n0.267671 0.931041 0.228667 S\n0.767671 0.068959 0.271333 S\n0.732329 0.068959 0.771333 S\n0.232329 0.931041 0.728667 S\n0.355977 0.255238 0.161212 S\n0.855977 0.744762 0.338788 S\n0.644023 0.744762 0.838788 S\n0.144023 0.255238 0.661212 S\n0.260268 0.292606 0.441320 O\n0.760268 0.707394 0.058680 O\n0.739732 0.707394 0.558680 O\n0.239732 0.292606 0.941320 O\n0.918224 0.234880 0.429488 O\n0.418224 0.765120 0.070512 O\n0.081776 0.765120 0.570512 O\n0.581776 0.234880 0.929488 O\n0.027917 0.234993 0.322333 O\n0.527917 0.765007 0.177667 O\n0.972083 0.765007 0.677667 O\n0.472083 0.234993 0.822333 O\n0.213232 0.625911 0.431063 O\n0.713232 0.374089 0.068937 O\n0.786768 0.374089 0.568937 O\n0.286768 0.625911 0.931063 O\n0.197016 0.430198 0.326461 O\n0.697016 0.569802 0.173539 O\n0.802984 0.569802 0.673539 O\n0.302984 0.430198 0.826461 O\n0.078094 0.398783 0.432318 O\n0.578094 0.601217 0.067682 O\n0.921906 0.601217 0.567682 O\n0.421906 0.398783 0.932318 O\n0.078834 0.051401 0.431672 O\n0.578834 0.948599 0.068328 O\n0.921166 0.948599 0.568328 O\n0.421166 0.051401 0.931672 O\n0.041752 0.169906 0.177808 O\n0.541752 0.830094 0.322192 O\n0.958248 0.830094 0.822192 O\n0.458248 0.169906 0.677808 O\n0.083709 0.519211 0.198108 O\n0.583709 0.480789 0.301892 O\n0.916291 0.480789 0.801892 O\n0.416291 0.519211 0.698108 O\n0.975125 0.423372 0.095399 O\n0.475125 0.576628 0.404601 O\n0.024875 0.576628 0.904601 O\n0.524875 0.423372 0.595399 O\n0.090314 0.174347 0.049445 O\n0.590314 0.825653 0.450555 O\n0.909686 0.825653 0.950555 O\n0.409686 0.174347 0.549445 O\n0.910248 0.116970 0.085308 O\n0.410248 0.883030 0.414692 O\n0.089752 0.883030 0.914692 O\n0.589752 0.116970 0.585308 O\n0.133271 0.612696 0.071984 O\n0.633271 0.387304 0.428016 O\n0.866729 0.387304 0.928016 O\n0.366729 0.612696 0.571984 O\n0.978666 0.743272 0.130058 O\n0.478666 0.256728 0.369942 O\n0.021334 0.256728 0.869942 O\n0.521334 0.743272 0.630058 O\n0.254085 0.332493 0.184308 O\n0.754085 0.667507 0.315692 O\n0.745915 0.667507 0.815692 O\n0.245915 0.332493 0.684308 O\n0.197570 0.052840 0.272285 O\n0.697570 0.947160 0.227715 O\n0.802430 0.947160 0.727715 O\n0.302430 0.052840 0.772285 O\n0.348949 0.194083 0.086531 O\n0.848949 0.805917 0.413469 O\n0.651051 0.805917 0.913469 O\n0.151051 0.194083 0.586531 O\n0.223297 0.900406 0.157263 O\n0.723297 0.099594 0.342737 O\n0.776703 0.099594 0.842737 O\n0.276703 0.900406 0.657263 O\n0.368528 0.066739 0.214878 O\n0.868528 0.933261 0.285122 O\n0.631472 0.933261 0.785122 O\n0.131472 0.066739 0.714878 O\n0.306495 0.778602 0.271780 O\n0.806495 0.221398 0.228220 O\n0.693505 0.221398 0.728220 O\n0.193505 0.778602 0.771780 O\n0.440385 0.367551 0.180235 O\n0.940385 0.632449 0.319765 O\n0.559615 0.632449 0.819765 O\n0.059615 0.367551 0.680235 O\n",
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"formula_full": "Ti4 Pb4 S24 O84",
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{
"id": "mp-1215429",
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"structure_string": "Zn1 Sn1 P2\n1.0\n4.027719 0.000000 0.000000\n0.000000 4.027719 0.000000\n0.000000 0.000000 5.708419\nZn Sn P\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.227092 P\n0.500000 0.000000 0.772908 P\n",
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"updated_at": "2021-11-28T01:36:32.136000Z",
"spacegroup": 115
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{
"id": "mp-19202",
"created_at": "2022-09-04T14:44:10.856846Z",
"structure_string": "Mg2 Cr4 O8\n1.0\n-4.238137 -4.235914 -0.000007\n-4.238139 4.235916 -0.000007\n-4.238145 0.000001 -4.239061\nMg Cr O\n2 4 8\ndirect\n0.124998 0.875000 0.250000 Mg\n0.875000 0.124999 0.750001 Mg\n0.500003 0.500002 0.500000 Cr\n0.500002 0.500001 0.000003 Cr\n0.000003 0.500003 0.999996 Cr\n0.499999 0.999997 0.500002 Cr\n0.717911 0.738894 0.521662 O\n0.260554 0.739575 0.978334 O\n0.261105 0.282088 0.978337 O\n0.260424 0.739445 0.521665 O\n0.282089 0.261105 0.478337 O\n0.739443 0.260424 0.021665 O\n0.738894 0.717910 0.021663 O\n0.739574 0.260556 0.478336 O\n",
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{
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"formation_energy": null,
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"energy_uncorrected": -927.84710456,
"band_gap": 3.53,
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"updated_at": "2021-11-28T01:36:32.921000Z",
"spacegroup": 61
}
]
}