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{
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{
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{
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"structure_string": "Li4 B2 P2 C2 O14\n1.0\n5.059416 0.000000 0.000000\n0.000000 5.408870 0.000000\n0.000000 1.946465 9.225389\nLi B P C O\n4 2 2 2 14\ndirect\n0.501543 0.688802 0.204964 Li\n0.998457 0.688802 0.204964 Li\n0.498457 0.311198 0.795036 Li\n0.001543 0.311198 0.795036 Li\n0.750000 0.062215 0.334264 B\n0.250000 0.937785 0.665736 B\n0.250000 0.292309 0.419717 P\n0.750000 0.707691 0.580283 P\n0.750000 0.268552 0.075782 C\n0.250000 0.731448 0.924218 C\n0.250000 0.761975 0.053450 O\n0.750000 0.044862 0.179031 O\n0.750000 0.476226 0.117392 O\n0.997538 0.183149 0.363951 O\n0.502462 0.183149 0.363951 O\n0.750000 0.792014 0.409553 O\n0.250000 0.575191 0.366920 O\n0.750000 0.424809 0.633080 O\n0.250000 0.207986 0.590447 O\n0.497538 0.816851 0.636049 O\n0.002462 0.816851 0.636049 O\n0.250000 0.523774 0.882608 O\n0.250000 0.955138 0.820969 O\n0.750000 0.238025 0.946550 O\n",
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{
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{
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{
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"structure_string": "Li8 Fe7 O15\n1.0\n2.024619 7.680299 0.000000\n-2.024619 7.680299 0.000000\n0.000000 1.797172 8.830389\nLi Fe O\n8 7 15\ndirect\n0.401310 0.401310 0.862716 Li\n0.593356 0.593356 0.800728 Li\n0.406644 0.406644 0.199272 Li\n0.401760 0.401760 0.535194 Li\n0.598240 0.598240 0.464806 Li\n0.799833 0.799833 0.733053 Li\n0.598690 0.598690 0.137284 Li\n0.200167 0.200167 0.266947 Li\n0.800994 0.800994 0.398172 Fe\n0.800103 0.800103 0.068213 Fe\n0.993938 0.993938 0.666041 Fe\n0.006062 0.006062 0.333959 Fe\n0.199006 0.199006 0.601828 Fe\n0.000000 0.000000 0.000000 Fe\n0.199897 0.199897 0.931787 Fe\n0.496327 0.496327 0.668988 O\n0.503673 0.503673 0.331012 O\n0.500000 0.500000 0.000000 O\n0.715088 0.715088 0.261639 O\n0.704310 0.704310 0.943455 O\n0.704007 0.704007 0.586999 O\n0.905011 0.905011 0.872552 O\n0.906416 0.906416 0.521943 O\n0.902254 0.902254 0.200244 O\n0.093584 0.093584 0.478057 O\n0.284912 0.284912 0.738361 O\n0.097746 0.097746 0.799756 O\n0.094989 0.094989 0.127448 O\n0.295993 0.295993 0.413001 O\n0.295690 0.295690 0.056545 O\n",
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{
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{
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.80149974,
"band_gap": 3.8629,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.393000Z",
"spacegroup": 14
},
{
"id": "mp-756649",
"created_at": "2022-09-04T14:39:19.523843Z",
"structure_string": "Ga4 Ni2 O8\n1.0\n0.000000 4.205470 4.205470\n4.205470 0.000000 4.205470\n4.205470 4.205470 0.000000\nGa Ni O\n4 2 8\ndirect\n0.625000 0.625000 0.625000 Ga\n0.625000 0.125000 0.625000 Ga\n0.125000 0.625000 0.625000 Ga\n0.625000 0.625000 0.125000 Ga\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n0.386152 0.386152 0.841545 O\n0.386152 0.841545 0.386152 O\n0.863848 0.408455 0.863848 O\n0.841545 0.386152 0.386152 O\n0.863848 0.863848 0.408455 O\n0.386152 0.386152 0.386152 O\n0.863848 0.863848 0.863848 O\n0.408455 0.863848 0.863848 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ga",
"Ni",
"O"
],
"chemical_system": "Ga-Ni-O",
"density": 5.852397344577308,
"density_atomic": 0.09411404121994237,
"volume": 148.75569913401466,
"volume_molar": 6.398769707408903,
"formula_full": "Ga4 Ni2 O8",
"formula_reduced": "Ga2NiO4",
"formula_anonymous": "AB2C4",
"energy": -88.19916945,
"energy_per_atom": -6.299940675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.62116945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.624000Z",
"spacegroup": 227
},
{
"id": "mp-756651",
"created_at": "2022-09-04T14:44:43.201951Z",
"structure_string": "Li6 Mn2 P2 C2 O14\n1.0\n6.518242 0.000000 0.000000\n0.000000 4.911029 0.000000\n0.000000 0.653863 8.589821\nLi Mn P C O\n6 2 2 2 14\ndirect\n0.264725 0.775336 0.105596 Li\n0.485975 0.235164 0.288921 Li\n0.737206 0.776550 0.356199 Li\n0.237206 0.223450 0.643801 Li\n0.985975 0.764836 0.711079 Li\n0.764725 0.224664 0.894404 Li\n0.998864 0.256334 0.265139 Mn\n0.498864 0.743666 0.734861 Mn\n0.248405 0.720484 0.406789 P\n0.748405 0.279516 0.593211 P\n0.759614 0.705811 0.042876 C\n0.259614 0.294189 0.957124 C\n0.762788 0.958304 0.068459 O\n0.247700 0.368773 0.101534 O\n0.764576 0.515127 0.156054 O\n0.057153 0.826056 0.310874 O\n0.435721 0.825187 0.309923 O\n0.746215 0.182188 0.426042 O\n0.241058 0.400717 0.419618 O\n0.741058 0.599283 0.580382 O\n0.246215 0.817812 0.573958 O\n0.935721 0.174813 0.690077 O\n0.557153 0.173944 0.689126 O\n0.264576 0.484873 0.843946 O\n0.747700 0.631227 0.898466 O\n0.262788 0.041696 0.931541 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7868740947400408,
"density_atomic": 0.09455538236219885,
"volume": 274.9711264495317,
"volume_molar": 6.368903186210919,
"formula_full": "Li6 Mn2 P2 C2 O14",
"formula_reduced": "Li3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -185.7692406,
"energy_per_atom": -7.144970792307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.8152406,
"band_gap": 3.7926,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0004536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.674000Z",
"spacegroup": 4
}
]
}