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"structure_string": "Y2 Mg12 V2\n1.0\n5.168938 0.000000 0.000000\n0.000000 6.384822 0.000000\n0.000000 0.000000 11.234899\nY Mg V\n2 12 2\ndirect\n0.500000 0.000000 0.166013 Y\n0.500000 0.500000 0.666013 Y\n0.500000 0.245959 0.418277 Mg\n0.500000 0.754041 0.418277 Mg\n0.000000 0.736637 0.085358 Mg\n0.000000 0.263363 0.085358 Mg\n0.000000 0.000000 0.334981 Mg\n0.000000 0.500000 0.325825 Mg\n0.500000 0.745959 0.918277 Mg\n0.500000 0.254041 0.918277 Mg\n0.000000 0.236637 0.585358 Mg\n0.000000 0.763363 0.585358 Mg\n0.000000 0.500000 0.834981 Mg\n0.000000 0.000000 0.825825 Mg\n0.500000 0.500000 0.165908 V\n0.500000 0.000000 0.665908 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"V"
],
"chemical_system": "Mg-V-Y",
"density": 2.558795698699523,
"density_atomic": 0.043151976532899775,
"volume": 370.7825524006145,
"volume_molar": 13.955654511928604,
"formula_full": "Y2 Mg12 V2",
"formula_reduced": "YMg6V",
"formula_anonymous": "ABC6",
"energy": -47.71518484,
"energy_per_atom": -2.9821990525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.71518484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9775762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.727000Z",
"spacegroup": 38
},
{
"id": "mp-1296431",
"created_at": "2022-09-04T14:40:55.213997Z",
"structure_string": "Ca4 V2 W2 O12\n1.0\n5.503554 -0.000014 -0.021082\n-0.000014 5.676211 0.000018\n-0.005568 0.000025 7.869242\nCa V W O\n4 2 2 12\ndirect\n0.987511 0.052326 0.252207 Ca\n0.512491 0.552334 0.247818 Ca\n0.012489 0.947674 0.747792 Ca\n0.487508 0.447668 0.752181 Ca\n0.000000 0.499999 0.500000 V\n0.500002 0.999999 0.000001 V\n0.500000 0.999999 0.500000 W\n0.000000 0.500000 0.999999 W\n0.686985 0.284322 0.445888 O\n0.813017 0.784322 0.054113 O\n0.313014 0.715679 0.554111 O\n0.186984 0.215677 0.945887 O\n0.212343 0.191669 0.547045 O\n0.287655 0.691667 0.952955 O\n0.787658 0.808331 0.452955 O\n0.712344 0.308333 0.047045 O\n0.097375 0.466440 0.238402 O\n0.402618 0.966442 0.261598 O\n0.597382 0.033559 0.738401 O\n0.902626 0.533559 0.761597 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"W",
"O"
],
"chemical_system": "Ca-O-V-W",
"density": 5.551592442362685,
"density_atomic": 0.08135729649370328,
"volume": 245.82921092452864,
"volume_molar": 7.402090555536207,
"formula_full": "Ca4 V2 W2 O12",
"formula_reduced": "Ca2VWO6",
"formula_anonymous": "ABC2D6",
"energy": -167.75776567000003,
"energy_per_atom": -8.3878882835,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -147.23776567,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.091000Z",
"spacegroup": 14
},
{
"id": "mp-1073465",
"created_at": "2022-09-04T14:40:55.232250Z",
"structure_string": "Mg4 Si8\n1.0\n3.793555 0.000000 0.000000\n1.794030 4.296794 0.000000\n1.040642 0.574609 13.100097\nMg Si\n4 8\ndirect\n0.553100 0.976828 0.124594 Mg\n0.195138 0.806690 0.950961 Mg\n0.332441 0.667724 0.706472 Mg\n0.902105 0.164946 0.299297 Mg\n0.922090 0.410361 0.847859 Si\n0.239055 0.548041 0.202640 Si\n0.195523 0.558356 0.400202 Si\n0.003828 0.426697 0.571972 Si\n0.865239 0.405033 0.039889 Si\n0.607142 0.061765 0.803118 Si\n0.667852 0.068691 0.608275 Si\n0.516288 0.905149 0.444462 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Si"
],
"chemical_system": "Mg-Si",
"density": 2.503283526887186,
"density_atomic": 0.056197347406606396,
"volume": 213.5332102630402,
"volume_molar": 10.716058742822538,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -47.07249747,
"energy_per_atom": -3.9227081225,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.64049747,
"band_gap": 0.0,
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"total_magnetization": 0.0039418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.747000Z",
"spacegroup": 1
}
]
}