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{
"id": "mp-17510",
"created_at": "2022-09-04T14:42:27.770626Z",
"structure_string": "Li2 Ga2 W4 O16\n1.0\n5.737770 0.000000 0.000000\n0.000000 5.012074 0.000000\n0.000000 0.175605 9.458478\nLi Ga W O\n2 2 4 16\ndirect\n0.347387 0.250000 0.500000 Li\n0.652613 0.750000 0.500000 Li\n0.337566 0.250000 0.000000 Ga\n0.662434 0.750000 0.000000 Ga\n0.177001 0.760458 0.751458 W\n0.177001 0.739542 0.248542 W\n0.822999 0.260458 0.751458 W\n0.822999 0.239542 0.248542 W\n0.380499 0.590133 0.887339 O\n0.121084 0.078082 0.870298 O\n0.121084 0.421918 0.129702 O\n0.878916 0.921918 0.129702 O\n0.878916 0.578082 0.870298 O\n0.100790 0.441018 0.653823 O\n0.621709 0.397250 0.628196 O\n0.380499 0.909867 0.112661 O\n0.619501 0.409867 0.112661 O\n0.619501 0.090133 0.887339 O\n0.621709 0.102750 0.371804 O\n0.899210 0.558982 0.346177 O\n0.378291 0.602750 0.371804 O\n0.378291 0.897250 0.628196 O\n0.899210 0.941018 0.653823 O\n0.100790 0.058982 0.346177 O\n",
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{
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},
{
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"structure_string": "Li2 Cu1 W2 O8\n1.0\n-5.117412 0.000000 0.000000\n2.106004 5.054178 0.000000\n-0.481386 -1.636793 -5.696539\nLi Cu W O\n2 1 2 8\ndirect\n0.064130 0.586011 0.775265 Li\n0.935870 0.413989 0.224735 Li\n0.500000 0.500000 0.000000 Cu\n0.728146 0.974710 0.657330 W\n0.271854 0.025290 0.342670 W\n0.279145 0.729452 0.087689 O\n0.861242 0.779874 0.358047 O\n0.720855 0.270548 0.912311 O\n0.339050 0.798253 0.569244 O\n0.245598 0.253639 0.179982 O\n0.138758 0.220126 0.641953 O\n0.754402 0.746361 0.820018 O\n0.660950 0.201747 0.430756 O\n",
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},
{
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"id": "mp-1378551",
"created_at": "2022-09-04T14:39:43.687895Z",
"structure_string": "Ca2 Ni4 P4 O20\n1.0\n0.000000 6.340653 7.546053\n3.552829 0.000000 7.546053\n3.552829 6.340653 0.000000\nCa Ni P O\n2 4 4 20\ndirect\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.125000 0.125000 0.625000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.293516 0.293516 0.706484 P\n0.956484 0.956484 0.543516 P\n0.706484 0.706484 0.293516 P\n0.543516 0.543516 0.956484 P\n0.457779 0.830525 0.515355 O\n0.957659 0.957659 0.042341 O\n0.409855 0.561156 0.889741 O\n0.734645 0.053658 0.792222 O\n0.830525 0.457778 0.196342 O\n0.840145 0.688844 0.360259 O\n0.292341 0.292341 0.207659 O\n0.042341 0.042341 0.957659 O\n0.207659 0.207659 0.292341 O\n0.792221 0.419475 0.734645 O\n0.196342 0.515355 0.830525 O\n0.053658 0.734645 0.419475 O\n0.515355 0.196342 0.457778 O\n0.561156 0.409855 0.139247 O\n0.110753 0.360259 0.688844 O\n0.889741 0.139247 0.409855 O\n0.360259 0.110753 0.840145 O\n0.139247 0.889741 0.561156 O\n0.419475 0.792221 0.053658 O\n0.688844 0.840145 0.110753 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"P",
"O"
],
"chemical_system": "Ca-Ni-O-P",
"density": 3.7061715689986507,
"density_atomic": 0.08823951578466412,
"volume": 339.98373328805087,
"volume_molar": 6.824766326569799,
"formula_full": "Ca2 Ni4 P4 O20",
"formula_reduced": "CaNi2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -203.17180756,
"energy_per_atom": -6.772393585333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.78780756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.425000Z",
"spacegroup": 70
}
]
}