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{
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{
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{
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"structure_string": "Sr2 Cu1 C1 N2 O2\n1.0\n3.837449 0.000000 0.000000\n0.000000 3.837449 0.000000\n0.000000 0.000000 8.178448\nSr Cu C N O\n2 1 1 2 2\ndirect\n0.500000 0.500000 0.712379 Sr\n0.500000 0.500000 0.287621 Sr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.847767 N\n0.000000 0.000000 0.152233 N\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
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{
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"structure_string": "Ba2 Ca1 Mo1 O6\n1.0\n0.000000 4.250318 4.250318\n4.250318 0.000000 4.250318\n4.250318 4.250318 0.000000\nBa Ca Mo O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mo\n0.729762 0.729762 0.270238 O\n0.270238 0.729762 0.270238 O\n0.729762 0.270238 0.270238 O\n0.270238 0.270238 0.729762 O\n0.729762 0.270238 0.729762 O\n0.270238 0.729762 0.729762 O\n",
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{
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{
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{
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{
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"id": "mp-1100447",
"created_at": "2022-09-04T14:40:04.348787Z",
"structure_string": "Mg8 Si14\n1.0\n4.024773 0.000000 0.000000\n0.157018 6.917569 0.000000\n0.180529 0.163049 14.028109\nMg Si\n8 14\ndirect\n0.635742 0.103027 0.076009 Mg\n0.595699 0.373943 0.497697 Mg\n0.094474 0.204239 0.651019 Mg\n0.104524 0.561894 0.340257 Mg\n0.625807 0.567839 0.150832 Mg\n0.653216 0.497677 0.909928 Mg\n0.078298 0.680206 0.584658 Mg\n0.103928 0.057692 0.420334 Mg\n0.144254 0.386681 0.036106 Si\n0.119355 0.746770 0.020547 Si\n0.604834 0.876583 0.927096 Si\n0.110500 0.144244 0.902043 Si\n0.591751 0.748740 0.441573 Si\n0.597333 0.993672 0.559258 Si\n0.604717 0.194767 0.796925 Si\n0.121230 0.882422 0.182540 Si\n0.610936 0.255649 0.303388 Si\n0.167568 0.713299 0.790887 Si\n0.551623 0.487972 0.696960 Si\n0.118660 0.253404 0.197840 Si\n0.614841 0.894517 0.285241 Si\n0.657939 0.878384 0.725324 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4984128677589155,
"density_atomic": 0.0563285612328116,
"volume": 390.56562991324756,
"volume_molar": 10.691096360707471,
"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -84.89649397,
"energy_per_atom": -3.858931544090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.89049397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.454000Z",
"spacegroup": 1
},
{
"id": "mp-799788",
"created_at": "2022-09-04T14:40:04.350561Z",
"structure_string": "Li8 Ni4 O8 F4\n1.0\n5.020478 0.000000 0.000000\n-1.626925 4.749965 0.000000\n-1.591258 -2.438798 8.688913\nLi Ni O F\n8 4 8 4\ndirect\n0.498350 0.984402 0.005335 Li\n0.257617 0.245719 0.167934 Li\n0.991789 0.504137 0.330262 Li\n0.718685 0.732218 0.504554 Li\n0.247943 0.235656 0.505163 Li\n0.496871 0.992470 0.667073 Li\n0.752921 0.768112 0.828776 Li\n0.003211 0.516866 0.004904 Li\n0.761334 0.762877 0.165682 Ni\n0.519143 0.003287 0.327719 Ni\n0.990711 0.492035 0.665736 Ni\n0.263759 0.247818 0.827803 Ni\n0.528584 0.995199 0.175568 O\n0.970173 0.512982 0.174117 O\n0.730985 0.748894 0.325508 O\n0.450695 0.954591 0.499580 O\n0.214653 0.256877 0.674243 O\n0.728987 0.695403 0.675278 O\n0.524540 0.042803 0.825538 O\n0.797166 0.800714 0.999912 O\n0.229530 0.224210 0.335079 F\n0.971524 0.467896 0.498893 F\n0.021722 0.514565 0.835136 F\n0.287288 0.281979 0.999047 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 3.961232721545173,
"density_atomic": 0.11582713525212875,
"volume": 207.2053318745869,
"volume_molar": 5.1992486448803215,
"formula_full": "Li8 Ni4 O8 F4",
"formula_reduced": "Li2NiO2F",
"formula_anonymous": "ABC2D2",
"energy": -101.3969016,
"energy_per_atom": -4.2248709,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.8889016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5041362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.468000Z",
"spacegroup": 1
}
]
}