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{
"id": "mp-1208740",
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{
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{
"id": "mp-1697",
"created_at": "2022-09-04T14:40:43.009708Z",
"structure_string": "Tb2 Pt4\n1.0\n0.000000 3.853916 3.853916\n3.853916 0.000000 3.853916\n3.853916 3.853916 0.000000\nTb Pt\n2 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Tb\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n",
"nsites": 6,
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"formula_full": "Tb2 Pt4",
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"spacegroup": 227
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{
"id": "mp-1388111",
"created_at": "2022-09-04T14:40:43.263774Z",
"structure_string": "Ca2 Fe4 S8\n1.0\n0.000000 5.113413 5.113413\n5.113413 0.000000 5.113413\n5.113413 5.113413 0.000000\nCa Fe S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.125000 0.125000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.352101 0.352101 0.352101 S\n0.306302 0.897899 0.897899 S\n0.897899 0.897899 0.306302 S\n0.897899 0.306302 0.897899 S\n0.352101 0.352101 0.943698 S\n0.352101 0.943698 0.352101 S\n0.897899 0.897899 0.897899 S\n0.943698 0.352101 0.352101 S\n",
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"formula_full": "Ca2 Fe4 S8",
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{
"id": "mp-557453",
"created_at": "2022-09-04T14:40:43.745846Z",
"structure_string": "La4 Zr4 O14\n1.0\n0.000000 5.375386 5.375386\n5.375386 0.000000 5.375386\n5.375386 5.375386 0.000000\nLa Zr O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 La\n0.125000 0.125000 0.125000 La\n0.625000 0.125000 0.125000 La\n0.125000 0.625000 0.125000 La\n0.625000 0.625000 0.625000 Zr\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.508350 0.991650 0.991650 O\n0.258350 0.741650 0.741650 O\n0.991650 0.991650 0.508350 O\n0.508350 0.508350 0.991650 O\n0.741650 0.741650 0.258350 O\n0.991650 0.508350 0.508350 O\n0.750000 0.750000 0.750000 O\n0.258350 0.258350 0.741650 O\n0.508350 0.991650 0.508350 O\n0.741650 0.258350 0.741650 O\n0.741650 0.258350 0.258350 O\n0.258350 0.741650 0.258350 O\n0.500000 0.500000 0.500000 O\n0.991650 0.508350 0.991650 O\n",
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"elements": [
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"formula_full": "La4 Zr4 O14",
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"formula_anonymous": "A2B2C7",
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"updated_at": "2021-11-28T01:35:08.663000Z",
"spacegroup": 227
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{
"id": "mp-1190862",
"created_at": "2022-09-04T14:40:43.381172Z",
"structure_string": "Sc16 Pd8\n1.0\n0.000000 6.252663 6.252663\n6.252663 0.000000 6.252663\n6.252663 6.252663 0.000000\nSc Pd\n16 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.816051 0.816051 0.183949 Sc\n0.183949 0.183949 0.816051 Sc\n0.816051 0.183949 0.816051 Sc\n0.183949 0.816051 0.183949 Sc\n0.183949 0.816051 0.816051 Sc\n0.816051 0.183949 0.183949 Sc\n0.433949 0.433949 0.066051 Sc\n0.066051 0.066051 0.433949 Sc\n0.433949 0.066051 0.433949 Sc\n0.066051 0.433949 0.066051 Sc\n0.066051 0.433949 0.433949 Sc\n0.433949 0.066051 0.066051 Sc\n0.769774 0.410075 0.410075 Pd\n0.410075 0.769774 0.410075 Pd\n0.410075 0.410075 0.769774 Pd\n0.410075 0.410075 0.410075 Pd\n0.480226 0.839925 0.839925 Pd\n0.839925 0.480226 0.839925 Pd\n0.839925 0.839925 0.480226 Pd\n0.839925 0.839925 0.839925 Pd\n",
"nsites": 24,
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"elements": [
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"formula_full": "Sc16 Pd8",
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"spacegroup": 227
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{
"id": "mp-1061",
"created_at": "2022-09-04T14:40:43.496138Z",
"structure_string": "Pr2 Pt4\n1.0\n0.000000 3.920460 3.920460\n3.920460 0.000000 3.920460\n3.920460 3.920460 0.000000\nPr Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Pr\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
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{
"id": "mp-1019",
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"structure_string": "Y2 Ni4\n1.0\n0.000000 3.587422 3.587422\n3.587422 0.000000 3.587422\n3.587422 3.587422 0.000000\nY Ni\n2 4\ndirect\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Y\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n",
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{
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"structure_string": "Tm2 Rh4\n1.0\n0.000000 3.757324 3.757324\n3.757324 0.000000 3.757324\n3.757324 3.757324 0.000000\nTm Rh\n2 4\ndirect\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Tm\n0.125000 0.625000 0.125000 Rh\n0.125000 0.125000 0.625000 Rh\n0.625000 0.125000 0.125000 Rh\n0.125000 0.125000 0.125000 Rh\n",
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{
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{
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"created_at": "2022-09-04T14:40:44.310567Z",
"structure_string": "Si34 C2 O68\n1.0\n0.000000 10.007027 10.007027\n10.007027 0.000000 10.007027\n10.007027 10.007027 0.000000\nSi C O\n34 2 68\ndirect\n0.500000 0.500000 0.500000 Si\n0.750000 0.750000 0.750000 Si\n0.776777 0.407741 0.407741 Si\n0.407741 0.776777 0.407741 Si\n0.407741 0.407741 0.776777 Si\n0.407741 0.407741 0.407741 Si\n0.473223 0.842259 0.842259 Si\n0.842259 0.473223 0.842259 Si\n0.842259 0.842259 0.473223 Si\n0.842259 0.842259 0.842259 Si\n0.860585 0.254325 0.254325 Si\n0.254325 0.860585 0.630765 Si\n0.254325 0.630765 0.860585 Si\n0.630765 0.254325 0.254325 Si\n0.254325 0.254325 0.860585 Si\n0.860585 0.630765 0.254325 Si\n0.630765 0.860585 0.254325 Si\n0.254325 0.254325 0.630765 Si\n0.254325 0.860585 0.254325 Si\n0.630765 0.254325 0.860585 Si\n0.860585 0.254325 0.630765 Si\n0.254325 0.630765 0.254325 Si\n0.389415 0.995675 0.995675 Si\n0.995675 0.389415 0.619235 Si\n0.995675 0.619235 0.389415 Si\n0.619235 0.995675 0.995675 Si\n0.995675 0.995675 0.389415 Si\n0.389415 0.619235 0.995675 Si\n0.619235 0.389415 0.995675 Si\n0.995675 0.995675 0.619235 Si\n0.995675 0.389415 0.995675 Si\n0.619235 0.995675 0.389415 Si\n0.389415 0.995675 0.619235 Si\n0.995675 0.619235 0.995675 Si\n0.250000 0.250000 0.250000 C\n0.000000 0.000000 0.000000 C\n0.638420 0.453860 0.453860 O\n0.453860 0.638420 0.453860 O\n0.453860 0.453860 0.638420 O\n0.453860 0.453860 0.453860 O\n0.611580 0.796140 0.796140 O\n0.796140 0.611580 0.796140 O\n0.796140 0.796140 0.611580 O\n0.796140 0.796140 0.796140 O\n0.820031 0.330865 0.330865 O\n0.330865 0.820031 0.518238 O\n0.330865 0.518238 0.820031 O\n0.518238 0.330865 0.330865 O\n0.330865 0.330865 0.820031 O\n0.820031 0.518238 0.330865 O\n0.518238 0.820031 0.330865 O\n0.330865 0.330865 0.518238 O\n0.330865 0.820031 0.330865 O\n0.518238 0.330865 0.820031 O\n0.820031 0.330865 0.518238 O\n0.330865 0.518238 0.330865 O\n0.429969 0.919135 0.919135 O\n0.919135 0.429969 0.731762 O\n0.919135 0.731762 0.429969 O\n0.731762 0.919135 0.919135 O\n0.919135 0.919135 0.429969 O\n0.429969 0.731762 0.919135 O\n0.731762 0.429969 0.919135 O\n0.919135 0.919135 0.731762 O\n0.919135 0.429969 0.919135 O\n0.731762 0.919135 0.429969 O\n0.429969 0.919135 0.731762 O\n0.919135 0.731762 0.919135 O\n0.748202 0.251798 0.251798 O\n0.251798 0.748202 0.748202 O\n0.251798 0.251798 0.748202 O\n0.748202 0.748202 0.251798 O\n0.251798 0.748202 0.251798 O\n0.748202 0.251798 0.748202 O\n0.501798 0.998202 0.998202 O\n0.998202 0.501798 0.501798 O\n0.998202 0.998202 0.501798 O\n0.501798 0.501798 0.998202 O\n0.998202 0.501798 0.998202 O\n0.501798 0.998202 0.501798 O\n0.938969 0.311031 0.125000 O\n0.311031 0.938969 0.625000 O\n0.125000 0.625000 0.938969 O\n0.625000 0.125000 0.311031 O\n0.311031 0.125000 0.938969 O\n0.938969 0.625000 0.311031 O\n0.625000 0.938969 0.125000 O\n0.125000 0.311031 0.625000 O\n0.125000 0.938969 0.311031 O\n0.625000 0.311031 0.938969 O\n0.938969 0.125000 0.625000 O\n0.311031 0.625000 0.125000 O\n0.938969 0.125000 0.311031 O\n0.311031 0.625000 0.938969 O\n0.125000 0.938969 0.625000 O\n0.625000 0.311031 0.125000 O\n0.311031 0.938969 0.125000 O\n0.938969 0.311031 0.625000 O\n0.625000 0.125000 0.938969 O\n0.125000 0.625000 0.311031 O\n0.125000 0.311031 0.938969 O\n0.625000 0.938969 0.311031 O\n0.938969 0.625000 0.125000 O\n0.311031 0.125000 0.625000 O\n",
"nsites": 104,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-O-Si",
"density": 1.7124612261557361,
"density_atomic": 0.05189053268139262,
"volume": 2004.219163417709,
"volume_molar": 11.60547107306816,
"formula_full": "Si34 C2 O68",
"formula_reduced": "Si17CO34",
"formula_anonymous": "AB17C34",
"energy": -855.1724476900001,
"energy_per_atom": -8.222811997019232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -808.45644769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9423894,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.416000Z",
"spacegroup": 227
},
{
"id": "mp-1208441",
"created_at": "2022-09-04T14:40:53.600658Z",
"structure_string": "Ta8 Cr2\n1.0\n-4.618798 -4.618798 0.000000\n-4.618798 0.000000 -4.618798\n0.000000 -4.618798 -4.618798\nTa Cr\n8 2\ndirect\n0.606636 0.606636 0.606636 Ta\n0.180093 0.606636 0.606636 Ta\n0.606636 0.180093 0.606636 Ta\n0.569907 0.143364 0.143364 Ta\n0.143364 0.143364 0.143364 Ta\n0.606636 0.606636 0.180093 Ta\n0.143364 0.569907 0.143364 Ta\n0.143364 0.143364 0.569907 Ta\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Cr\n",
"nsites": 10,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cr-Ta",
"density": 13.073896275048847,
"density_atomic": 0.05074381289894277,
"volume": 197.06836023369357,
"volume_molar": 11.86773404669689,
"formula_full": "Ta8 Cr2",
"formula_reduced": "Ta4Cr",
"formula_anonymous": "AB4",
"energy": -100.37216048000002,
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"updated_at": "2021-11-28T01:34:56.590000Z",
"spacegroup": 227
}
]
}