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{
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{
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{
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"created_at": "2022-09-04T14:41:19.280818Z",
"structure_string": "Tm6 Ga4 Ni12\n1.0\n-4.406860 4.406860 4.406860\n4.406860 -4.406860 4.406860\n4.406860 4.406860 -4.406860\nTm Ga Ni\n6 4 12\ndirect\n0.709694 0.709694 0.000000 Tm\n0.290306 0.000000 0.290306 Tm\n0.000000 0.290306 0.290306 Tm\n0.290306 0.290306 0.000000 Tm\n0.709694 0.000000 0.709694 Tm\n0.000000 0.709694 0.709694 Tm\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\n0.338619 0.338619 0.677237 Ni\n0.661381 0.000000 0.338619 Ni\n0.000000 0.661381 0.338619 Ni\n0.661381 0.338619 0.000000 Ni\n0.338619 0.677237 0.338619 Ni\n0.000000 0.338619 0.661381 Ni\n0.338619 0.661381 0.000000 Ni\n0.338619 0.000000 0.661381 Ni\n0.677237 0.338619 0.338619 Ni\n0.661381 0.661381 0.322763 Ni\n0.661381 0.322763 0.661381 Ni\n0.322763 0.661381 0.661381 Ni\n",
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"spacegroup": 229
},
{
"id": "mp-1232318",
"created_at": "2022-09-04T14:41:19.759601Z",
"structure_string": "Ba4 Cu3 Mo1 O12\n1.0\n-4.058807 4.058807 4.058807\n4.058807 -4.058807 4.058807\n4.058807 4.058807 -4.058807\nBa Cu Mo O\n4 3 1 12\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Mo\n0.250000 0.500000 0.750000 O\n0.240101 0.240101 0.000000 O\n0.000000 0.759899 0.759899 O\n0.000000 0.240101 0.240101 O\n0.240101 0.000000 0.240101 O\n0.759899 0.759899 0.000000 O\n0.759899 0.000000 0.759899 O\n0.750000 0.500000 0.250000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"density": 6.381691601237852,
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"formula_full": "Ba4 Cu3 Mo1 O12",
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{
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"created_at": "2022-09-04T14:41:22.130474Z",
"structure_string": "Nd6 Si4 Ni12\n1.0\n-4.462249 4.462249 4.462249\n4.462249 -4.462249 4.462249\n4.462249 4.462249 -4.462249\nNd Si Ni\n6 4 12\ndirect\n0.715515 0.715515 0.000000 Nd\n0.284485 0.000000 0.284485 Nd\n0.000000 0.284485 0.284485 Nd\n0.284485 0.284485 0.000000 Nd\n0.715515 0.000000 0.715515 Nd\n0.000000 0.715515 0.715515 Nd\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.330696 0.330696 0.661393 Ni\n0.669304 0.000000 0.330696 Ni\n0.000000 0.669304 0.330696 Ni\n0.669304 0.330696 0.000000 Ni\n0.330696 0.661393 0.330696 Ni\n0.000000 0.330696 0.669304 Ni\n0.330696 0.669304 0.000000 Ni\n0.330696 0.000000 0.669304 Ni\n0.661393 0.330696 0.330696 Ni\n0.669304 0.669304 0.338607 Ni\n0.669304 0.338607 0.669304 Ni\n0.338607 0.669304 0.669304 Ni\n",
"nsites": 22,
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"elements": [
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"formula_full": "Nd6 Si4 Ni12",
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{
"id": "mp-30791",
"created_at": "2022-09-04T14:41:22.169989Z",
"structure_string": "Ho6 Al4 Ni12\n1.0\n-4.441543 4.441543 4.441543\n4.441543 -4.441543 4.441543\n4.441543 4.441543 -4.441543\nHo Al Ni\n6 4 12\ndirect\n0.292845 0.000000 0.292845 Ho\n0.707155 0.000000 0.707155 Ho\n0.707155 0.707155 0.000000 Ho\n0.292845 0.292845 0.000000 Ho\n0.000000 0.707155 0.707155 Ho\n0.000000 0.292845 0.292845 Ho\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.665274 0.334726 0.000000 Ni\n0.665274 0.000000 0.334726 Ni\n0.000000 0.665274 0.334726 Ni\n0.669451 0.334726 0.334726 Ni\n0.330549 0.665274 0.665274 Ni\n0.334726 0.334726 0.669451 Ni\n0.334726 0.000000 0.665274 Ni\n0.665274 0.665274 0.330549 Ni\n0.000000 0.334726 0.665274 Ni\n0.334726 0.669451 0.334726 Ni\n0.334726 0.665274 0.000000 Ni\n0.665274 0.330549 0.665274 Ni\n",
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{
"id": "mp-510324",
"created_at": "2022-09-04T14:41:25.758958Z",
"structure_string": "Ce6 Si4 Ni12\n1.0\n-4.409627 4.409627 4.409627\n4.409627 -4.409627 4.409627\n4.409627 4.409627 -4.409627\nCe Si Ni\n6 4 12\ndirect\n0.720007 0.720007 0.000000 Ce\n0.279993 0.279993 0.000000 Ce\n0.000000 0.279993 0.279993 Ce\n0.000000 0.720007 0.720007 Ce\n0.279993 0.000000 0.279993 Ce\n0.720007 0.000000 0.720007 Ce\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.338206 0.661794 0.000000 Ni\n0.000000 0.661794 0.338206 Ni\n0.338206 0.000000 0.661794 Ni\n0.661794 0.000000 0.338206 Ni\n0.661794 0.323587 0.661794 Ni\n0.661794 0.338206 0.000000 Ni\n0.323587 0.661794 0.661794 Ni\n0.338206 0.338206 0.676413 Ni\n0.000000 0.338206 0.661794 Ni\n0.676413 0.338206 0.338206 Ni\n0.338206 0.676413 0.338206 Ni\n0.661794 0.661794 0.323587 Ni\n",
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{
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"structure_string": "Tb4 Ge6 Ir7\n1.0\n-4.213084 4.213084 4.213084\n4.213084 -4.213084 4.213084\n4.213084 4.213084 -4.213084\nTb Ge Ir\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.500000 0.000000 Tb\n0.500000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.681571 0.681571 0.000000 Ge\n0.318429 0.000000 0.318429 Ge\n0.000000 0.318429 0.318429 Ge\n0.318429 0.318429 0.000000 Ge\n0.681571 0.000000 0.681571 Ge\n0.000000 0.681571 0.681571 Ge\n0.750000 0.250000 0.500000 Ir\n0.750000 0.500000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n0.250000 0.500000 0.750000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.750000 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "Tb4 Ge6 Ir7",
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{
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"structure_string": "Gd4 Ga12 Pd1\n1.0\n-4.693135 4.693135 4.693135\n4.693135 -4.693135 4.693135\n4.693135 4.693135 -4.693135\nGd Ga Pd\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Gd\n0.000000 0.500000 0.000000 Gd\n0.500000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.704491 0.704491 0.000000 Ga\n0.295509 0.000000 0.295509 Ga\n0.000000 0.295509 0.295509 Ga\n0.295509 0.295509 0.000000 Ga\n0.704491 0.000000 0.704491 Ga\n0.000000 0.704491 0.704491 Ga\n0.000000 0.000000 0.000000 Pd\n",
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{
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"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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{
"id": "mp-17849",
"created_at": "2022-09-04T14:41:33.154530Z",
"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",
"nsites": 23,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"O"
],
"chemical_system": "Fe-Ho-O",
"density": 7.588839311780567,
"density_atomic": 0.05534851330608418,
"volume": 415.54865029178166,
"volume_molar": 10.880402020370106,
"formula_full": "Ho6 Fe16 O1",
"formula_reduced": "Ho6Fe16O",
"formula_anonymous": "AB6C16",
"energy": -149.99757456,
"energy_per_atom": -6.5216336765217395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.21457456000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.5181709,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.470000Z",
"spacegroup": 229
},
{
"id": "mp-1084832",
"created_at": "2022-09-04T14:41:34.529628Z",
"structure_string": "Fe5 Co3\n1.0\n-2.770908 2.770908 2.770908\n2.770908 -2.770908 2.770908\n2.770908 2.770908 -2.770908\nFe Co\n5 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"Co"
],
"chemical_system": "Co-Fe",
"density": 8.89838195165501,
"density_atomic": 0.09400775384533905,
"volume": 85.09936332657782,
"volume_molar": 6.406004306737918,
"formula_full": "Fe5 Co3",
"formula_reduced": "Fe5Co3",
"formula_anonymous": "A3B5",
"energy": -63.76556593,
"energy_per_atom": -7.97069574125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.76556593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.8997504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.566000Z",
"spacegroup": 229
}
]
}