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{
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{
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{
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"structure_string": "Er4 Mg2 Ge4\n1.0\n7.215300 0.000000 0.000000\n0.000000 7.215300 0.000000\n0.000000 0.000000 4.222708\nEr Mg Ge\n4 2 4\ndirect\n0.677230 0.177230 0.500000 Er\n0.322770 0.822770 0.500000 Er\n0.177230 0.322770 0.500000 Er\n0.822770 0.677230 0.500000 Er\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.875674 0.375674 0.000000 Ge\n0.124326 0.624326 0.000000 Ge\n0.375674 0.124326 0.000000 Ge\n0.624326 0.875674 0.000000 Ge\n",
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{
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"structure_string": "V3 Pt1\n1.0\n3.834831 0.000000 0.000000\n0.000000 3.834831 0.000000\n0.000000 0.000000 3.834831\nV Pt\n3 1\ndirect\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-1175198",
"created_at": "2022-09-04T14:40:36.979564Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n-5.896692 0.000000 0.000000\n-0.166198 -5.949863 0.000000\n1.595163 1.457055 6.175289\nLi Mn Co O\n7 4 1 12\ndirect\n0.168470 0.155670 0.649342 Li\n0.832711 0.335611 0.336756 Li\n0.499133 0.513220 0.013401 Li\n0.169949 0.674952 0.658531 Li\n0.828941 0.826925 0.336392 Li\n0.500717 0.990229 0.004216 Li\n0.336233 0.833590 0.335928 Li\n0.002375 0.996234 0.998237 Mn\n0.337256 0.337328 0.332666 Mn\n0.661283 0.162798 0.663915 Mn\n0.001956 0.505038 0.003188 Mn\n0.656451 0.668970 0.662738 Co\n0.909097 0.937622 0.675836 O\n0.578024 0.101829 0.351660 O\n0.250997 0.278568 0.018924 O\n0.901442 0.405653 0.689057 O\n0.567504 0.563435 0.340690 O\n0.215122 0.737713 0.988294 O\n0.416676 0.390643 0.646102 O\n0.092764 0.566488 0.318231 O\n0.760906 0.727934 0.005377 O\n0.442294 0.938811 0.677888 O\n0.097581 0.098516 0.309077 O\n0.772116 0.252219 0.983553 O\n",
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{
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{
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"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n5.784917 0.000000 0.000000\n0.000000 8.450360 0.000000\n0.000000 0.000000 12.621836\nTi Cr Ag S\n4 4 4 16\ndirect\n0.735344 0.500000 0.730957 Ti\n0.264656 0.000000 0.230957 Ti\n0.609669 0.500000 0.953621 Ti\n0.390331 0.000000 0.453621 Ti\n0.753457 0.000000 0.261509 Cr\n0.246543 0.500000 0.761509 Cr\n0.907207 0.000000 0.062426 Cr\n0.092793 0.500000 0.562426 Cr\n0.951456 0.000000 0.613890 Ag\n0.588010 0.500000 0.318025 Ag\n0.048544 0.500000 0.113890 Ag\n0.411990 0.000000 0.818025 Ag\n0.990134 0.195354 0.176046 S\n0.495270 0.305964 0.836667 S\n0.009866 0.304646 0.676046 S\n0.504730 0.194036 0.336667 S\n0.504730 0.805964 0.336667 S\n0.009866 0.695354 0.676046 S\n0.495270 0.694036 0.836667 S\n0.990134 0.804646 0.176046 S\n0.504405 0.000000 0.622436 S\n0.984472 0.500000 0.405186 S\n0.495595 0.500000 0.122436 S\n0.015528 0.000000 0.905186 S\n0.988458 0.500000 0.909121 S\n0.534231 0.000000 0.097403 S\n0.011542 0.000000 0.409121 S\n0.465769 0.500000 0.597403 S\n",
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{
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{
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{
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{
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"spacegroup": 74
},
{
"id": "mp-1186756",
"created_at": "2022-09-04T14:40:37.011294Z",
"structure_string": "Sr1 Yb1 O3\n1.0\n4.315878 0.000000 0.000000\n0.000000 4.315878 0.000000\n0.000000 0.000000 4.315878\nSr Yb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Yb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Yb",
"O"
],
"chemical_system": "O-Sr-Yb",
"density": 6.375576154367508,
"density_atomic": 0.06219601008651152,
"volume": 80.39100889342019,
"volume_molar": 9.682519427891764,
"formula_full": "Sr1 Yb1 O3",
"formula_reduced": "SrYbO3",
"formula_anonymous": "ABC3",
"energy": -30.01520239,
"energy_per_atom": -6.003040478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.95420239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.385000Z",
"spacegroup": 221
}
]
}