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{
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{
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{
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{
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"created_at": "2022-09-04T14:43:50.249921Z",
"structure_string": "Lu8 Mg4 Se16\n1.0\n13.926481 0.000000 0.000000\n0.000000 8.102030 0.000000\n0.000000 0.000000 6.759708\nLu Mg Se\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.234240 0.750000 0.002859 Lu\n0.765760 0.250000 0.997141 Lu\n0.265760 0.250000 0.502859 Lu\n0.734240 0.750000 0.497141 Lu\n0.092743 0.250000 0.921144 Mg\n0.907257 0.750000 0.078856 Mg\n0.407257 0.750000 0.421144 Mg\n0.592743 0.250000 0.578856 Mg\n0.169438 0.002289 0.738569 Se\n0.830562 0.997711 0.261431 Se\n0.330562 0.997711 0.238569 Se\n0.669438 0.002289 0.761431 Se\n0.669438 0.497711 0.761431 Se\n0.330562 0.502289 0.238569 Se\n0.830562 0.502289 0.261431 Se\n0.169438 0.497711 0.738569 Se\n0.074636 0.750000 0.251651 Se\n0.925364 0.250000 0.748349 Se\n0.425364 0.250000 0.751651 Se\n0.574636 0.750000 0.248349 Se\n0.091826 0.250000 0.294439 Se\n0.908174 0.750000 0.705561 Se\n0.408174 0.750000 0.794439 Se\n0.591826 0.250000 0.205561 Se\n",
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{
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{
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{
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"created_at": "2022-09-04T14:43:50.754232Z",
"structure_string": "Sr1 Mg14 Co1\n1.0\n6.538784 0.148702 0.000000\n-3.140612 5.439699 0.000000\n0.000000 0.000000 10.322856\nSr Mg Co\n1 14 1\ndirect\n0.131574 0.815787 0.125000 Sr\n0.160509 0.330254 0.625000 Mg\n0.170327 0.835163 0.625000 Mg\n0.623913 0.325174 0.125000 Mg\n0.662577 0.325577 0.625000 Mg\n0.623913 0.798739 0.125000 Mg\n0.662577 0.837000 0.625000 Mg\n0.341397 0.179701 0.377804 Mg\n0.341397 0.179701 0.872196 Mg\n0.341397 0.661697 0.377804 Mg\n0.341397 0.661697 0.872196 Mg\n0.866799 0.183400 0.344107 Mg\n0.866799 0.183400 0.905893 Mg\n0.828819 0.664410 0.393517 Mg\n0.828819 0.664410 0.856483 Mg\n0.207785 0.353892 0.125000 Co\n",
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{
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"formula_full": "Ba4 Cu4 Se8 O24",
"formula_reduced": "BaCu(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -239.26052295,
"energy_per_atom": -5.9815130737499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.77252295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0044108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.242000Z",
"spacegroup": 14
},
{
"id": "mp-1079620",
"created_at": "2022-09-04T14:43:50.432840Z",
"structure_string": "Cr2 Cl4 O4\n1.0\n5.413085 0.000000 0.000000\n0.000000 6.983785 0.000000\n0.000000 2.137193 7.436441\nCr Cl O\n2 4 4\ndirect\n0.824162 0.336320 0.275060 Cr\n0.324162 0.663680 0.724940 Cr\n0.944751 0.155121 0.111856 Cl\n0.444751 0.844879 0.888144 Cl\n0.935997 0.222525 0.547532 Cl\n0.435997 0.777475 0.452468 Cl\n0.935354 0.553875 0.198551 O\n0.435354 0.446125 0.801449 O\n0.530826 0.346718 0.268146 O\n0.030826 0.653282 0.731854 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-O",
"density": 1.8299203631699068,
"density_atomic": 0.03557125236331031,
"volume": 281.1258905889527,
"volume_molar": 16.929796844070324,
"formula_full": "Cr2 Cl4 O4",
"formula_reduced": "Cr(ClO)2",
"formula_anonymous": "AB2C2",
"energy": -59.03340405,
"energy_per_atom": -5.903340405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.83140405,
"band_gap": 2.4182,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.431000Z",
"spacegroup": 4
}
]
}