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{
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{
"id": "mp-1102170",
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{
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{
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"structure_string": "Ga1 Co2 Ni1\n1.0\n-1.794378 1.794378 3.562099\n1.794378 -1.794378 3.562099\n1.794378 1.794378 -3.562099\nGa Co Ni\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.500000 0.500000 0.000000 Ni\n",
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{
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"structure_string": "Ca1 Mg14 V1\n1.0\n6.483190 0.020353 0.000000\n-3.223969 5.584077 0.000000\n0.000000 0.000000 10.366093\nCa Mg V\n1 14 1\ndirect\n0.165147 0.332573 0.125000 Ca\n0.167969 0.333984 0.625000 Mg\n0.165519 0.832759 0.625000 Mg\n0.660673 0.325389 0.125000 Mg\n0.665808 0.334678 0.625000 Mg\n0.660673 0.835283 0.125000 Mg\n0.665808 0.831129 0.625000 Mg\n0.334319 0.158655 0.377211 Mg\n0.334319 0.158655 0.872789 Mg\n0.334319 0.675665 0.377211 Mg\n0.334319 0.675665 0.872789 Mg\n0.829589 0.164795 0.383783 Mg\n0.829589 0.164795 0.866217 Mg\n0.840797 0.670399 0.365811 Mg\n0.840797 0.670399 0.884189 Mg\n0.170356 0.835178 0.125000 V\n",
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{
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{
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{
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"structure_string": "Mg8 Si4\n1.0\n7.893619 0.000000 0.000000\n0.000000 4.671683 0.000000\n0.000000 0.072675 6.131747\nMg Si\n8 4\ndirect\n0.414379 0.241541 0.756189 Mg\n0.747570 0.260567 0.498659 Mg\n0.585621 0.758459 0.243811 Mg\n0.247570 0.739433 0.001341 Mg\n0.252430 0.739433 0.501341 Mg\n0.914379 0.758459 0.743811 Mg\n0.752430 0.260567 0.998659 Mg\n0.085621 0.241541 0.256189 Mg\n0.078479 0.255447 0.753934 Si\n0.421521 0.255447 0.253934 Si\n0.921521 0.744553 0.246066 Si\n0.578479 0.744553 0.746066 Si\n",
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"id": "mp-743579",
"created_at": "2022-09-04T14:45:27.115150Z",
"structure_string": "Sr2 Co2 Bi2 Ru2 O12\n1.0\n5.651584 0.000000 0.000000\n0.000000 5.694954 0.000000\n0.000000 5.623930 7.878494\nSr Co Bi Ru O\n2 2 2 2 12\ndirect\n0.273974 0.750625 0.250404 Sr\n0.726026 0.750625 0.750404 Sr\n0.252676 0.496742 0.000490 Co\n0.747324 0.496742 0.500490 Co\n0.788866 0.216192 0.249057 Bi\n0.211134 0.216192 0.749057 Bi\n0.252546 0.000982 0.499589 Ru\n0.747454 0.000982 0.999589 Ru\n0.769239 0.315150 0.756928 O\n0.005781 0.183009 0.051302 O\n0.015418 0.797510 0.450801 O\n0.537861 0.227621 0.049256 O\n0.528868 0.841012 0.450923 O\n0.261655 0.671156 0.741251 O\n0.230761 0.315150 0.256928 O\n0.994219 0.183009 0.551302 O\n0.984582 0.797510 0.950801 O\n0.471132 0.841012 0.950923 O\n0.462139 0.227621 0.549256 O\n0.738345 0.671156 0.241251 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Co",
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-Co-O-Ru-Sr",
"density": 7.237462953951464,
"density_atomic": 0.07887264036085119,
"volume": 253.5733545688055,
"volume_molar": 7.63527217099368,
"formula_full": "Sr2 Co2 Bi2 Ru2 O12",
"formula_reduced": "SrCoBiRuO6",
"formula_anonymous": "ABCDE6",
"energy": -138.71634378000002,
"energy_per_atom": -6.935817189000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.19634378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.74051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.986000Z",
"spacegroup": 7
},
{
"id": "mp-1183585",
"created_at": "2022-09-04T14:45:27.107207Z",
"structure_string": "Ca1 Ho1 Zn2\n1.0\n0.000000 3.594748 3.594748\n3.594748 0.000000 3.594748\n3.594748 3.594748 0.000000\nCa Ho Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ho\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Ho",
"Zn"
],
"chemical_system": "Ca-Ho-Zn",
"density": 6.002449017254678,
"density_atomic": 0.043055104077754446,
"volume": 92.90419999394928,
"volume_molar": 13.987054238968842,
"formula_full": "Ca1 Ho1 Zn2",
"formula_reduced": "CaHoZn2",
"formula_anonymous": "ABC2",
"energy": -10.2877913,
"energy_per_atom": -2.571947825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.2877913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0146341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.486000Z",
"spacegroup": 225
}
]
}