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{
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{
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{
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{
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{
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"structure_string": "Ba2 Cu2 Ru10 O22\n1.0\n2.968625 -5.141809 0.000000\n2.968625 5.141809 0.000000\n0.000000 0.000000 14.051720\nBa Cu Ru O\n2 2 10 22\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.000000 0.000000 0.153014 Ru\n0.000000 0.000000 0.846986 Ru\n0.000000 0.000000 0.653014 Ru\n0.000000 0.000000 0.346986 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.147201 0.294403 0.250000 O\n0.852799 0.705597 0.750000 O\n0.705597 0.852799 0.250000 O\n0.294403 0.147201 0.750000 O\n0.147201 0.852799 0.250000 O\n0.852799 0.147201 0.750000 O\n0.333333 0.666667 0.082448 O\n0.666667 0.333333 0.917552 O\n0.666667 0.333333 0.582448 O\n0.333333 0.666667 0.417552 O\n0.169378 0.338757 0.580287 O\n0.830622 0.661243 0.419713 O\n0.661243 0.830622 0.580287 O\n0.830622 0.661243 0.080287 O\n0.338757 0.169378 0.419713 O\n0.169378 0.338757 0.919713 O\n0.169378 0.830622 0.580287 O\n0.338757 0.169378 0.080287 O\n0.830622 0.169378 0.419713 O\n0.661243 0.830622 0.919713 O\n0.830622 0.169378 0.080287 O\n0.169378 0.830622 0.919713 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Cu",
"Ru",
"O"
],
"chemical_system": "Ba-Cu-O-Ru",
"density": 6.830043291620699,
"density_atomic": 0.08392121003854147,
"volume": 428.9737955811971,
"volume_molar": 7.175946053726208,
"formula_full": "Ba2 Cu2 Ru10 O22",
"formula_reduced": "BaCuRu5O11",
"formula_anonymous": "ABC5D11",
"energy": -268.71619789,
"energy_per_atom": -7.464338830277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.60219789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4869421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.750000Z",
"spacegroup": 194
},
{
"id": "mp-1218470",
"created_at": "2022-09-04T14:47:40.648548Z",
"structure_string": "Sr1 Ca1 Ni8 Sn4\n1.0\n-3.900251 3.900251 3.917071\n3.900251 -3.900251 3.917071\n3.900251 3.900251 -3.917071\nSr Ca Ni Sn\n1 1 8 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Ca\n0.947580 0.722581 0.496892 Ni\n0.225689 0.450688 0.503108 Ni\n0.450688 0.947580 0.224999 Ni\n0.722581 0.225689 0.775001 Ni\n0.549312 0.774311 0.496892 Ni\n0.277419 0.052420 0.503108 Ni\n0.052420 0.549312 0.775001 Ni\n0.774311 0.277419 0.224999 Ni\n0.590663 0.409337 0.500000 Sn\n0.909337 0.090663 0.500000 Sn\n0.090663 0.590663 0.181325 Sn\n0.409337 0.909337 0.818675 Sn\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ca",
"Ni",
"Sn"
],
"chemical_system": "Ca-Ni-Sn-Sr",
"density": 7.469161492304883,
"density_atomic": 0.058738315419265434,
"volume": 238.34527599353274,
"volume_molar": 10.252491439386448,
"formula_full": "Sr1 Ca1 Ni8 Sn4",
"formula_reduced": "SrCa(Ni2Sn)4",
"formula_anonymous": "ABC4D8",
"energy": -70.59421425,
"energy_per_atom": -5.042443874999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.59421425,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0035393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.075000Z",
"spacegroup": 97
}
]
}