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{
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{
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{
"id": "mp-1183385",
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{
"id": "mp-1184841",
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{
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"created_at": "2022-09-04T14:40:24.957629Z",
"structure_string": "Ac2 Th6\n1.0\n3.660249 -6.339737 0.000000\n3.660249 6.339737 0.000000\n0.000000 0.000000 6.011519\nAc Th\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.161009 0.322018 0.250000 Th\n0.677982 0.838991 0.250000 Th\n0.161009 0.838991 0.250000 Th\n0.838991 0.677982 0.750000 Th\n0.322018 0.161009 0.750000 Th\n0.838991 0.161009 0.750000 Th\n",
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{
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"structure_string": "Si36 O72\n1.0\n18.193484 -0.000082 0.000000\n-9.096812 15.756140 0.000000\n0.000000 0.000000 7.613508\nSi O\n36 72\ndirect\n0.094016 0.358952 0.045964 Si\n0.643939 0.740852 0.045963 Si\n0.262042 0.908880 0.045963 Si\n0.905985 0.646839 0.545967 Si\n0.356059 0.264936 0.545959 Si\n0.737957 0.096913 0.545963 Si\n0.643941 0.908877 0.045959 Si\n0.262043 0.358956 0.045963 Si\n0.094015 0.740854 0.045968 Si\n0.356061 0.096913 0.545962 Si\n0.737958 0.646838 0.545963 Si\n0.905984 0.264936 0.545964 Si\n0.905985 0.646839 0.954033 Si\n0.356059 0.264936 0.954041 Si\n0.737957 0.096913 0.954037 Si\n0.094016 0.358952 0.454036 Si\n0.643939 0.740852 0.454037 Si\n0.262042 0.908880 0.454037 Si\n0.356061 0.096913 0.954038 Si\n0.737958 0.646838 0.954037 Si\n0.905984 0.264936 0.954036 Si\n0.643941 0.908877 0.454041 Si\n0.262043 0.358956 0.454037 Si\n0.094015 0.740854 0.454032 Si\n0.492585 0.163318 0.250000 Si\n0.839584 0.335056 0.250000 Si\n0.667838 0.510313 0.250000 Si\n0.507416 0.842477 0.750000 Si\n0.160414 0.670729 0.750000 Si\n0.332163 0.495475 0.750000 Si\n0.839586 0.510315 0.250000 Si\n0.667837 0.163312 0.250000 Si\n0.492584 0.335061 0.250000 Si\n0.160416 0.495472 0.750000 Si\n0.332163 0.842476 0.750000 Si\n0.507415 0.670733 0.750000 Si\n-0.000000 0.279855 -0.000000 O\n0.723041 0.725940 0.000001 O\n0.276959 0.002898 -0.000001 O\n0.000000 0.725939 0.500000 O\n0.276959 0.279853 0.500001 O\n0.723041 0.002894 0.499999 O\n0.723041 0.002894 0.000001 O\n0.276959 0.279853 -0.000001 O\n0.000000 0.725939 0.000000 O\n0.276959 0.002898 0.500001 O\n0.723041 0.725940 0.499999 O\n-0.000000 0.279855 0.500000 O\n0.114306 0.440972 0.925818 O\n0.561919 0.679124 0.925823 O\n0.323775 0.888591 0.925821 O\n0.885695 0.564820 0.425817 O\n0.438081 0.326670 0.425823 O\n0.676224 0.117202 0.425820 O\n0.561919 0.888589 0.925823 O\n0.323776 0.440977 0.925820 O\n0.114305 0.679124 0.925817 O\n0.438081 0.117205 0.425823 O\n0.676225 0.564816 0.425820 O\n0.885694 0.326666 0.425818 O\n0.885695 0.564820 0.074183 O\n0.438081 0.326670 0.074177 O\n0.676224 0.117201 0.074180 O\n0.114306 0.440972 0.574182 O\n0.561919 0.679124 0.574177 O\n0.323775 0.888591 0.574179 O\n0.438081 0.117205 0.074177 O\n0.676225 0.564816 0.074180 O\n0.885694 0.326666 0.074182 O\n0.561919 0.888589 0.574177 O\n0.323776 0.440977 0.574180 O\n0.114305 0.679125 0.574183 O\n0.162353 0.327600 0.005899 O\n0.675298 0.840543 0.005895 O\n0.162352 0.840543 0.005897 O\n0.837648 0.678191 0.505897 O\n0.324702 0.165245 0.505896 O\n0.837647 0.165248 0.505899 O\n0.837648 0.678191 0.994103 O\n0.324702 0.165245 0.994104 O\n0.837647 0.165248 0.994101 O\n0.162353 0.327600 0.494101 O\n0.675298 0.840543 0.494105 O\n0.162352 0.840543 0.494103 O\n0.099616 0.388241 0.250000 O\n0.614657 0.717169 0.250000 O\n0.285728 0.903282 0.250000 O\n0.900384 0.617552 0.750000 O\n0.385344 0.288625 0.750000 O\n0.714272 0.102514 0.750000 O\n0.614656 0.903280 0.250000 O\n0.285728 0.388243 0.250000 O\n0.099617 0.717169 0.250000 O\n0.385344 0.102513 0.750000 O\n0.714272 0.617554 0.750000 O\n0.900384 0.288625 0.750000 O\n0.522268 0.264031 0.250000 O\n0.738869 0.264029 0.250000 O\n0.738867 0.480631 0.250000 O\n0.477732 0.741763 0.750000 O\n0.261133 0.741764 0.750000 O\n0.261131 0.525160 0.750000 O\n0.574837 0.152565 0.250000 O\n0.850333 0.428062 0.250000 O\n0.574834 0.428063 0.250000 O\n0.425166 0.853230 0.750000 O\n0.149667 0.577729 0.750000 O\n0.425163 0.577728 0.750000 O\n",
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"structure_string": "Rb4 Mg4 Cl12\n1.0\n3.603097 -6.240748 0.000000\n3.603097 6.240748 0.000000\n0.000000 0.000000 12.003196\nRb Mg Cl\n4 4 12\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.750000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.333333 0.666667 0.381888 Mg\n0.666667 0.333333 0.881888 Mg\n0.666667 0.333333 0.618112 Mg\n0.333333 0.666667 0.118112 Mg\n0.352045 0.176023 0.750000 Cl\n0.647955 0.823977 0.250000 Cl\n0.176023 0.823977 0.250000 Cl\n0.823977 0.647955 0.750000 Cl\n0.500000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.500000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.176023 0.352045 0.250000 Cl\n0.823977 0.176023 0.750000 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg-Rb",
"density": 2.6594281749054325,
"density_atomic": 0.03705019533434001,
"volume": 539.8082201597189,
"volume_molar": 16.254005426034485,
"formula_full": "Rb4 Mg4 Cl12",
"formula_reduced": "RbMgCl3",
"formula_anonymous": "ABC3",
"energy": -78.17017824,
"energy_per_atom": -3.908508912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.80217824,
"band_gap": 4.7503,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001811,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.750000Z",
"spacegroup": 194
},
{
"id": "mp-1226015",
"created_at": "2022-09-04T14:40:43.158047Z",
"structure_string": "Co2 Ni2 Ge2\n1.0\n1.997058 -3.459005 0.000000\n1.997058 3.459005 0.000000\n0.000000 0.000000 5.082338\nCo Ni Ge\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.750000 Ni\n0.666667 0.333333 0.250000 Ni\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Co",
"Ni",
"Ge"
],
"chemical_system": "Co-Ge-Ni",
"density": 8.999248230182008,
"density_atomic": 0.08545074283018331,
"volume": 70.21589048001408,
"volume_molar": 7.047499600989813,
"formula_full": "Co2 Ni2 Ge2",
"formula_reduced": "CoNiGe",
"formula_anonymous": "ABC",
"energy": -36.12627704,
"energy_per_atom": -6.021046173333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.12627704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5076338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.890000Z",
"spacegroup": 194
}
]
}