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{
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{
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{
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{
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"structure_string": "V2 Co2 N4\n1.0\n2.837500 0.000000 0.000000\n-1.418750 2.457291 0.000000\n0.000000 0.000000 9.589241\nV Co N\n2 2 4\ndirect\n0.666563 0.333125 0.250000 V\n0.333437 0.666875 0.750000 V\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.666691 0.333381 0.879279 N\n0.333309 0.666619 0.120721 N\n0.333309 0.666619 0.379279 N\n0.666691 0.333381 0.620721 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"Co",
"N"
],
"chemical_system": "Co-N-V",
"density": 6.849031615315307,
"density_atomic": 0.11965016260866503,
"volume": 66.86158903239671,
"volume_molar": 5.033123757379565,
"formula_full": "V2 Co2 N4",
"formula_reduced": "VCoN2",
"formula_anonymous": "ABC2",
"energy": -69.40456298000001,
"energy_per_atom": -8.675570372500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.96056298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1078619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.300000Z",
"spacegroup": 194
},
{
"id": "mp-1245401",
"created_at": "2022-09-04T14:47:20.304657Z",
"structure_string": "Mn1 Cr1 N2\n1.0\n2.755791 0.020302 0.001714\n1.338155 5.152221 0.259594\n-0.121269 14.944155 3.110960\nMn Cr N\n1 1 2\ndirect\n0.999976 0.750059 0.084261 Mn\n0.000117 0.749804 0.250324 Cr\n0.000083 0.749635 0.500905 N\n0.999825 0.750401 0.664511 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"N"
],
"chemical_system": "Cr-Mn-N",
"density": 6.703104497957716,
"density_atomic": 0.11965253263300339,
"volume": 33.43013233383655,
"volume_molar": 5.033024063494776,
"formula_full": "Mn1 Cr1 N2",
"formula_reduced": "MnCrN2",
"formula_anonymous": "ABC2",
"energy": -36.81032392,
"energy_per_atom": -9.20258098,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.08832392,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5460637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.417000Z",
"spacegroup": 160
},
{
"id": "mp-762413",
"created_at": "2022-09-04T14:48:16.411460Z",
"structure_string": "Li6 Cr2 Si2 O10\n1.0\n5.097179 0.000000 0.000000\n1.627402 5.496844 0.000000\n1.508023 1.092992 5.965054\nLi Cr Si O\n6 2 2 10\ndirect\n0.510912 0.243197 0.994474 Li\n0.297377 0.447615 0.400833 Li\n0.313764 0.948591 0.396181 Li\n0.686236 0.051409 0.603819 Li\n0.702623 0.552385 0.599167 Li\n0.489088 0.756803 0.005526 Li\n0.900216 0.345210 0.213452 Cr\n0.099784 0.654790 0.786548 Cr\n0.897544 0.848945 0.215358 Si\n0.102456 0.151055 0.784642 Si\n0.644963 0.119878 0.282964 O\n0.648043 0.667865 0.280853 O\n0.157489 0.045077 0.094351 O\n0.000911 0.757661 0.475124 O\n0.159619 0.578296 0.107378 O\n0.840381 0.421704 0.892622 O\n0.999089 0.242339 0.524876 O\n0.842511 0.954923 0.905649 O\n0.351957 0.332135 0.719147 O\n0.355037 0.880122 0.717036 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.5947097078030565,
"density_atomic": 0.11966642561043968,
"volume": 167.1312558888297,
"volume_molar": 5.032439741790556,
"formula_full": "Li6 Cr2 Si2 O10",
"formula_reduced": "Li3CrSiO5",
"formula_anonymous": "ABC3D5",
"energy": -143.01249855,
"energy_per_atom": -7.1506249275,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -132.14449855,
"band_gap": 2.678,
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"is_magnetic": true,
"total_magnetization": 6.000393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.842000Z",
"spacegroup": 2
}
]
}