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{
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{
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{
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{
"id": "mp-1225487",
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"structure_string": "K6 In16 Au16\n1.0\n0.000000 -0.010569 5.890714\n13.096406 0.000000 0.000000\n0.000000 13.034925 -0.024766\nK In Au\n6 16 16\ndirect\n0.249458 0.999300 0.498797 K\n0.249458 0.500700 0.498797 K\n0.750349 0.001010 0.999298 K\n0.750349 0.498990 0.999298 K\n0.749637 0.000760 0.501305 K\n0.749637 0.499240 0.501305 K\n0.979091 0.124954 0.751516 In\n0.979091 0.375046 0.751516 In\n0.470319 0.750000 0.123717 In\n0.476420 0.750000 0.374412 In\n0.028177 0.875855 0.248277 In\n0.028177 0.624145 0.248277 In\n0.519758 0.250000 0.875304 In\n0.525777 0.250000 0.625214 In\n0.634216 0.625043 0.750301 In\n0.634216 0.874957 0.750301 In\n0.137387 0.750000 0.626156 In\n0.142411 0.750000 0.876961 In\n0.360376 0.375694 0.247259 In\n0.360376 0.124306 0.247259 In\n0.862783 0.250000 0.374920 In\n0.862956 0.250000 0.125540 In\n0.479860 0.076536 0.748246 Au\n0.479860 0.423464 0.748246 Au\n0.976781 0.750000 0.077023 Au\n0.979845 0.750000 0.423134 Au\n0.521811 0.923478 0.252010 Au\n0.521811 0.576522 0.252010 Au\n0.021335 0.250000 0.923840 Au\n0.020849 0.250000 0.576717 Au\n0.126670 0.575539 0.749053 Au\n0.126670 0.924461 0.749053 Au\n0.627698 0.750000 0.575310 Au\n0.630863 0.750000 0.924181 Au\n0.871942 0.424462 0.252293 Au\n0.871942 0.075538 0.252293 Au\n0.372424 0.250000 0.424085 Au\n0.369220 0.250000 0.075377 Au\n",
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{
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{
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{
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"created_at": "2022-09-04T14:39:13.926148Z",
"structure_string": "Ca2 Cu4 O6\n1.0\n3.651270 0.000000 0.000000\n0.000000 4.136283 0.000000\n0.000000 0.000000 10.089055\nCa Cu O\n2 4 6\ndirect\n0.387778 0.000000 0.000000 Ca\n0.612222 0.500000 0.500000 Ca\n0.125279 0.000000 0.663703 Cu\n0.125279 0.000000 0.336297 Cu\n0.874721 0.500000 0.836297 Cu\n0.874721 0.500000 0.163703 Cu\n0.632773 0.500000 0.000000 O\n0.367227 0.000000 0.500000 O\n0.911578 0.000000 0.165118 O\n0.088422 0.500000 0.665118 O\n0.088422 0.500000 0.334882 O\n0.911578 0.000000 0.834882 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O",
"density": 4.689780282794252,
"density_atomic": 0.07875471470101882,
"volume": 152.3718299984491,
"volume_molar": 7.6467050675787585,
"formula_full": "Ca2 Cu4 O6",
"formula_reduced": "CaCu2O3",
"formula_anonymous": "AB2C3",
"energy": -70.77569426,
"energy_per_atom": -5.897974521666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.65369426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000494,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.775000Z",
"spacegroup": 59
},
{
"id": "mp-26911",
"created_at": "2022-09-04T14:39:13.932205Z",
"structure_string": "Li8 Cr2 P4 O18\n1.0\n3.384747 7.245277 0.000000\n-3.384747 7.245277 0.000000\n0.000000 0.030449 7.081591\nLi Cr P O\n8 2 4 18\ndirect\n0.902106 0.902106 0.738397 Li\n0.245953 0.754047 0.500000 Li\n0.754047 0.245953 0.500000 Li\n0.375089 0.375089 0.196256 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.624911 0.624911 0.803744 Li\n0.097894 0.097894 0.261603 Li\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.872870 0.872870 0.204411 P\n0.127130 0.127130 0.795589 P\n0.397637 0.397637 0.741859 P\n0.602363 0.602363 0.258141 P\n0.561706 0.178765 0.624513 O\n0.502591 0.502591 0.736306 O\n0.964796 0.964796 0.311513 O\n0.870543 0.870543 0.989722 O\n0.011036 0.623341 0.260864 O\n0.178765 0.561706 0.624513 O\n0.035204 0.035204 0.688487 O\n0.623341 0.011036 0.260864 O\n0.497409 0.497409 0.263694 O\n0.762090 0.762090 0.582105 O\n0.237910 0.237910 0.417895 O\n0.988964 0.376659 0.739136 O\n0.376658 0.988964 0.739136 O\n0.653267 0.653267 0.067961 O\n0.821235 0.438294 0.375487 O\n0.438294 0.821235 0.375487 O\n0.129457 0.129457 0.010278 O\n0.346733 0.346733 0.932039 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.731811143668396,
"density_atomic": 0.09213145638008277,
"volume": 347.3297965462082,
"volume_molar": 6.536465390448211,
"formula_full": "Li8 Cr2 P4 O18",
"formula_reduced": "Li4CrP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -227.83492606,
"energy_per_atom": -7.119841439375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.47092606,
"band_gap": 0.1758999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.898000Z",
"spacegroup": 12
}
]
}