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{
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"structure_string": "Y4 Mg2 S8\n1.0\n1.896283 -6.253269 0.000000\n1.896283 6.253269 0.000000\n0.000000 0.000000 12.895964\nY Mg S\n4 2 8\ndirect\n0.381774 0.618226 0.784301 Y\n0.618226 0.381774 0.284301 Y\n0.137467 0.862533 0.582338 Y\n0.862533 0.137467 0.082338 Y\n0.126095 0.873905 0.946254 Mg\n0.873905 0.126095 0.446254 Mg\n0.789438 0.210562 0.634595 S\n0.210562 0.789438 0.134595 S\n0.488887 0.511113 0.996473 S\n0.511113 0.488887 0.496473 S\n0.762065 0.237935 0.895553 S\n0.237935 0.762065 0.395553 S\n0.036892 0.963108 0.768486 S\n0.963108 0.036892 0.268486 S\n",
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{
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{
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{
"id": "mp-1232030",
"created_at": "2022-09-04T14:42:07.274317Z",
"structure_string": "Y4 Mg2 S8\n1.0\n-4.102850 4.102850 4.267317\n4.102850 -4.102850 4.267317\n4.102850 4.102850 -4.267317\nY Mg S\n4 2 8\ndirect\n0.875000 0.757623 0.382623 Y\n0.507623 0.125000 0.882623 Y\n0.375000 0.492377 0.617377 Y\n0.242377 0.625000 0.117377 Y\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.508102 0.378521 0.262148 S\n0.754046 0.491898 0.870419 S\n0.116373 0.245954 0.737852 S\n0.621479 0.883627 0.129581 S\n0.241898 0.004046 0.370419 S\n0.995954 0.366373 0.237852 S\n0.633627 0.871479 0.629581 S\n0.128521 0.758102 0.762148 S\n",
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{
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"volume": 328.83637711282057,
"volume_molar": 14.144992499870341,
"formula_full": "Y3 Mg2 V1 S8",
"formula_reduced": "Y3Mg2VS8",
"formula_anonymous": "AB2C3D8",
"energy": -91.46173132,
"energy_per_atom": -6.532980808571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.43773132,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.342000Z",
"spacegroup": 166
},
{
"id": "mp-1247252",
"created_at": "2022-09-04T14:39:09.920178Z",
"structure_string": "Mg2 V1 W3 S8\n1.0\n6.086960 0.022271 3.507116\n2.057217 6.162569 3.500613\n0.005196 -0.009216 7.013640\nMg V W S\n2 1 3 8\ndirect\n0.858150 0.925707 0.856738 Mg\n0.102563 0.193851 0.102067 Mg\n0.527351 0.926730 0.523015 V\n0.465752 0.509258 0.466733 W\n0.466386 0.509611 0.058319 W\n0.054153 0.511476 0.467899 W\n0.760755 0.707000 0.766125 S\n0.281143 0.232433 0.705757 S\n0.235838 0.785237 0.240639 S\n0.708416 0.228978 0.280554 S\n0.727173 0.321750 0.725241 S\n0.267393 0.709530 0.762844 S\n0.281777 0.231586 0.279757 S\n0.763153 0.706848 0.264312 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"V",
"W",
"S"
],
"chemical_system": "Mg-S-V-W",
"density": 5.735018815303047,
"density_atomic": 0.05327498859400307,
"volume": 262.78748000662955,
"volume_molar": 11.30387996118292,
"formula_full": "Mg2 V1 W3 S8",
"formula_reduced": "Mg2VW3S8",
"formula_anonymous": "AB2C3D8",
"energy": -98.73844694,
"energy_per_atom": -7.0527462100000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.71444694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9123857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.966000Z",
"spacegroup": 160
}
]
}