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{
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{
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{
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"structure_string": "In4 Sn4 O14\n1.0\n0.000000 5.192877 5.192877\n5.192877 0.000000 5.192877\n5.192877 5.192877 0.000000\nIn Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 In\n0.125000 0.625000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.125000 In\n0.625000 0.625000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.125000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.283166 0.716834 0.716834 O\n0.533166 0.966834 0.966834 O\n0.283166 0.283166 0.716834 O\n0.716834 0.283166 0.716834 O\n0.283166 0.716834 0.283166 O\n0.000000 0.000000 0.000000 O\n0.716834 0.716834 0.283166 O\n0.966834 0.533166 0.966834 O\n0.966834 0.966834 0.533166 O\n0.250000 0.250000 0.250000 O\n0.533166 0.533166 0.966834 O\n0.533166 0.966834 0.533166 O\n0.716834 0.283166 0.283166 O\n0.966834 0.533166 0.533166 O\n",
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{
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"structure_string": "Yb4 Cd2 Se8\n1.0\n0.000000 5.934835 5.934835\n5.934835 0.000000 5.934835\n5.934835 5.934835 0.000000\nYb Cd Se\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Yb\n0.125000 0.625000 0.125000 Yb\n0.625000 0.125000 0.125000 Yb\n0.125000 0.125000 0.125000 Yb\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.879694 0.360919 0.879694 Se\n0.370306 0.370306 0.889081 Se\n0.370306 0.370306 0.370306 Se\n0.889081 0.370306 0.370306 Se\n0.879694 0.879694 0.879694 Se\n0.360919 0.879694 0.879694 Se\n0.370306 0.889081 0.370306 Se\n0.879694 0.879694 0.360919 Se\n",
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{
"id": "mp-756215",
"created_at": "2022-09-04T14:41:31.747579Z",
"structure_string": "Sm4 Mn4 O14\n1.0\n0.000000 5.094739 5.094739\n5.094739 0.000000 5.094739\n5.094739 5.094739 0.000000\nSm Mn O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Sm\n0.125000 0.125000 0.625000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.125000 0.125000 Sm\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.298021 0.701979 0.701979 O\n0.548021 0.951979 0.951979 O\n0.701979 0.701979 0.298021 O\n0.298021 0.298021 0.701979 O\n0.000000 0.000000 0.000000 O\n0.298021 0.701979 0.298021 O\n0.701979 0.298021 0.701979 O\n0.951979 0.548021 0.951979 O\n0.548021 0.548021 0.951979 O\n0.951979 0.951979 0.548021 O\n0.250000 0.250000 0.250000 O\n0.548021 0.951979 0.548021 O\n0.701979 0.298021 0.298021 O\n0.951979 0.548021 0.548021 O\n",
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{
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"structure_string": "Na2 Cr4 S8\n1.0\n0.000000 5.196641 5.196641\n5.196641 0.000000 5.196641\n5.196641 5.196641 0.000000\nNa Cr S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Na\n0.625000 0.625000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.855641 0.855641 0.855641 S\n0.816924 0.394359 0.394359 S\n0.394359 0.394359 0.816924 S\n0.394359 0.816924 0.394359 S\n0.855641 0.855641 0.433076 S\n0.855641 0.433076 0.855641 S\n0.394359 0.394359 0.394359 S\n0.433076 0.855641 0.855641 S\n",
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{
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{
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{
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"created_at": "2022-09-04T14:41:35.218503Z",
"structure_string": "Tl4 Pb4 O14\n1.0\n0.000000 5.437036 5.437036\n5.437036 0.000000 5.437036\n5.437036 5.437036 0.000000\nTl Pb O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Tl\n0.625000 0.625000 0.625000 Tl\n0.625000 0.125000 0.625000 Tl\n0.125000 0.625000 0.625000 Tl\n0.125000 0.125000 0.125000 Pb\n0.625000 0.125000 0.125000 Pb\n0.125000 0.625000 0.125000 Pb\n0.125000 0.125000 0.625000 Pb\n0.029474 0.470526 0.470526 O\n0.779474 0.779474 0.220526 O\n0.779474 0.220526 0.220526 O\n0.029474 0.029474 0.470526 O\n0.750000 0.750000 0.750000 O\n0.029474 0.470526 0.029474 O\n0.470526 0.029474 0.470526 O\n0.220526 0.779474 0.220526 O\n0.220526 0.220526 0.779474 O\n0.779474 0.220526 0.779474 O\n0.500000 0.500000 0.500000 O\n0.470526 0.029474 0.029474 O\n0.470526 0.470526 0.029474 O\n0.220526 0.779474 0.779474 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tl",
"Pb",
"O"
],
"chemical_system": "O-Pb-Tl",
"density": 9.661610128392207,
"density_atomic": 0.06843937887117703,
"volume": 321.4523621175822,
"volume_molar": 8.799233510484417,
"formula_full": "Tl4 Pb4 O14",
"formula_reduced": "Tl2Pb2O7",
"formula_anonymous": "A2B2C7",
"energy": -118.63186477,
"energy_per_atom": -5.3923574895454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.01386477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.479000Z",
"spacegroup": 227
},
{
"id": "mp-2184",
"created_at": "2022-09-04T14:41:35.798016Z",
"structure_string": "As8 O12\n1.0\n0.000000 5.842018 5.842018\n5.842018 0.000000 5.842018\n5.842018 5.842018 0.000000\nAs O\n8 12\ndirect\n0.348929 0.348929 0.348929 As\n0.296788 0.901071 0.901071 As\n0.901071 0.901071 0.296788 As\n0.901071 0.296788 0.901071 As\n0.348929 0.348929 0.953212 As\n0.348929 0.953212 0.348929 As\n0.953212 0.348929 0.348929 As\n0.901071 0.901071 0.901071 As\n0.419507 0.080493 0.419507 O\n0.169507 0.830493 0.169507 O\n0.419507 0.419507 0.080493 O\n0.080493 0.419507 0.419507 O\n0.419507 0.080493 0.080493 O\n0.080493 0.080493 0.419507 O\n0.830493 0.830493 0.169507 O\n0.169507 0.169507 0.830493 O\n0.080493 0.419507 0.080493 O\n0.830493 0.169507 0.169507 O\n0.169507 0.830493 0.830493 O\n0.830493 0.169507 0.830493 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"As",
"O"
],
"chemical_system": "As-O",
"density": 3.295395903187349,
"density_atomic": 0.050154664281034385,
"volume": 398.76650131546893,
"volume_molar": 12.007140006472397,
"formula_full": "As8 O12",
"formula_reduced": "As2O3",
"formula_anonymous": "A2B3",
"energy": -129.04254958,
"energy_per_atom": -6.4521274790000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.79854958,
"band_gap": 4.0234000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.980000Z",
"spacegroup": 227
}
]
}