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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:32.078745Z",
"structure_string": "Yb4 Ge6 Ir7\n1.0\n-4.172947 4.172947 4.172947\n4.172947 -4.172947 4.172947\n4.172947 4.172947 -4.172947\nYb Ge Ir\n4 6 7\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.683340 0.000000 0.683340 Ge\n0.316660 0.000000 0.316660 Ge\n0.000000 0.316660 0.316660 Ge\n0.000000 0.683340 0.683340 Ge\n0.683340 0.683340 0.000000 Ge\n0.316660 0.316660 0.000000 Ge\n0.250000 0.500000 0.750000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.250000 0.750000 Ir\n0.500000 0.750000 0.250000 Ir\n0.750000 0.500000 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n0.750000 0.250000 0.500000 Ir\n",
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{
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"structure_string": "Ho6 Fe16 O1\n1.0\n-4.700968 4.700968 4.700968\n4.700968 -4.700968 4.700968\n4.700968 4.700968 -4.700968\nHo Fe O\n6 16 1\ndirect\n0.737341 0.737341 0.000000 Ho\n0.262658 0.000000 0.262659 Ho\n0.737341 0.000000 0.737341 Ho\n0.000000 0.737341 0.737342 Ho\n0.000000 0.262658 0.262659 Ho\n0.262658 0.262658 0.000000 Ho\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.337654 0.337654 0.675309 Fe\n0.662346 0.662346 0.324691 Fe\n0.000000 0.337654 0.662346 Fe\n0.324691 0.662346 0.662346 Fe\n0.662346 0.324691 0.662346 Fe\n0.337654 0.000000 0.662346 Fe\n0.662346 0.337654 0.000000 Fe\n0.337654 0.662346 0.000000 Fe\n0.337654 0.675309 0.337654 Fe\n0.000000 0.662346 0.337654 Fe\n0.662346 0.000000 0.337654 Fe\n0.675309 0.337654 0.337654 Fe\n0.000000 0.000000 0.000000 O\n",
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{
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{
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{
"id": "mp-1191954",
"created_at": "2022-09-04T14:41:47.482712Z",
"structure_string": "Y6 Ga4 Ni12\n1.0\n-4.453627 4.453627 4.453627\n4.453627 -4.453627 4.453627\n4.453627 4.453627 -4.453627\nY Ga Ni\n6 4 12\ndirect\n0.710014 0.710014 0.000000 Y\n0.289986 0.000000 0.289986 Y\n0.000000 0.289986 0.289986 Y\n0.289986 0.289986 0.000000 Y\n0.710014 0.000000 0.710014 Y\n0.000000 0.710014 0.710014 Y\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.336122 0.336122 0.672245 Ni\n0.663878 0.000000 0.336122 Ni\n0.000000 0.663878 0.336122 Ni\n0.663878 0.336122 0.000000 Ni\n0.336122 0.672245 0.336122 Ni\n0.000000 0.336122 0.663878 Ni\n0.336122 0.663878 0.000000 Ni\n0.336122 0.000000 0.663878 Ni\n0.672245 0.336122 0.336122 Ni\n0.663878 0.663878 0.327755 Ni\n0.663878 0.327755 0.663878 Ni\n0.327755 0.663878 0.663878 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Y",
"density": 7.127419987684283,
"density_atomic": 0.06226172743183937,
"volume": 353.3470866847432,
"volume_molar": 9.672299514324752,
"formula_full": "Y6 Ga4 Ni12",
"formula_reduced": "Y3(GaNi3)2",
"formula_anonymous": "A2B3C6",
"energy": -132.22342744,
"energy_per_atom": -6.010155792727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.22342744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0094736,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.706000Z",
"spacegroup": 229
},
{
"id": "mp-642477",
"created_at": "2022-09-04T14:41:52.999160Z",
"structure_string": "U4 Ga12 Fe1\n1.0\n-4.279869 4.279869 4.279869\n4.279869 -4.279869 4.279869\n4.279869 4.279869 -4.279869\nU Ga Fe\n4 12 1\ndirect\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.250000 0.500000 0.750000 Ga\n0.284094 0.284094 0.000000 Ga\n0.715906 0.715906 0.000000 Ga\n0.000000 0.715906 0.715906 Ga\n0.500000 0.750000 0.250000 Ga\n0.000000 0.284094 0.284094 Ga\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.250000 0.750000 0.500000 Ga\n0.284094 0.000000 0.284094 Ga\n0.500000 0.250000 0.750000 Ga\n0.715906 0.000000 0.715906 Ga\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 17,
"nelements": 3,
"elements": [
"U",
"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-U",
"density": 9.768064270554556,
"density_atomic": 0.054212258636242405,
"volume": 313.58221235657993,
"volume_molar": 11.108448368491386,
"formula_full": "U4 Ga12 Fe1",
"formula_reduced": "U4Ga12Fe",
"formula_anonymous": "AB4C12",
"energy": -93.98074011,
"energy_per_atom": -5.52827883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.98074011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1779309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.014000Z",
"spacegroup": 229
}
]
}