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{
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{
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{
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"structure_string": "Li4 P20\n1.0\n6.636218 0.000000 0.000000\n0.000000 6.634601 0.000000\n0.000000 0.000000 10.506038\nLi P\n4 20\ndirect\n0.051012 0.464298 0.921341 Li\n0.551012 0.535702 0.078659 Li\n0.051012 0.035702 0.421341 Li\n0.551012 0.964298 0.578659 Li\n0.685705 0.393586 0.872453 P\n0.185705 0.606414 0.127547 P\n0.667535 0.938878 0.191567 P\n0.167534 0.061122 0.808433 P\n0.667535 0.561122 0.691567 P\n0.167534 0.438878 0.308433 P\n0.668106 0.420991 0.305732 P\n0.168106 0.579009 0.694268 P\n0.668106 0.079009 0.805733 P\n0.411864 0.401595 0.593469 P\n0.185705 0.893586 0.627547 P\n0.911864 0.598405 0.406531 P\n0.411864 0.098405 0.093469 P\n0.911864 0.901595 0.906531 P\n0.924779 0.413968 0.586081 P\n0.424779 0.586032 0.413920 P\n0.924779 0.086032 0.086081 P\n0.424779 0.913968 0.913920 P\n0.168106 0.920991 0.194268 P\n0.685705 0.106414 0.372453 P\n",
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{
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"structure_string": "S16 N8\n1.0\n11.176584 0.000000 0.000000\n-0.000000 11.176584 0.000000\n0.000000 0.000000 3.767804\nS N\n16 8\ndirect\n0.150087 0.357504 0.329337 S\n0.111900 0.111900 0.096390 S\n0.611900 0.388100 0.596389 S\n0.388100 0.611900 0.596389 S\n0.888099 0.888099 0.096390 S\n0.825458 0.174542 0.658222 S\n0.174542 0.825458 0.658222 S\n0.674542 0.674542 0.158223 S\n0.325458 0.325458 0.158223 S\n0.642495 0.849913 0.329337 S\n0.349913 0.857504 0.829337 S\n0.650087 0.142496 0.829337 S\n0.849913 0.642495 0.329337 S\n0.142496 0.650087 0.829337 S\n0.857504 0.349913 0.829337 S\n0.357504 0.150087 0.329337 S\n0.745359 0.427513 0.659005 N\n0.245359 0.072487 0.159006 N\n0.754640 0.927513 0.159006 N\n0.427513 0.745359 0.659005 N\n0.572487 0.254641 0.659005 N\n0.927513 0.754640 0.159006 N\n0.254641 0.572487 0.659005 N\n0.072487 0.245359 0.159006 N\n",
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{
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"structure_string": "Ca8 B4 N8 F4\n1.0\n3.651248 -0.000000 0.000000\n-0.000000 9.181739 0.000000\n0.000000 0.000000 9.987524\nCa B N F\n8 4 8 4\ndirect\n0.250000 0.676269 0.025788 Ca\n0.750000 0.823731 0.525788 Ca\n0.250000 0.176269 0.474211 Ca\n0.750000 0.323731 0.974211 Ca\n0.250000 0.525383 0.655958 Ca\n0.750000 0.474617 0.344042 Ca\n0.250000 0.025383 0.844041 Ca\n0.750000 0.974617 0.155958 Ca\n0.250000 0.235429 0.175835 B\n0.750000 0.764571 0.824165 B\n0.250000 0.735429 0.324165 B\n0.750000 0.264571 0.675834 B\n0.250000 0.653458 0.436513 N\n0.750000 0.346542 0.563487 N\n0.250000 0.153458 0.063487 N\n0.750000 0.178578 0.782581 N\n0.250000 0.321422 0.282581 N\n0.750000 0.678578 0.717418 N\n0.250000 0.821422 0.217419 N\n0.750000 0.846542 0.936513 N\n0.250000 0.459383 0.893765 F\n0.750000 0.540618 0.106234 F\n0.750000 0.040618 0.393766 F\n0.250000 0.959383 0.606234 F\n",
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"formula_full": "Tb6 Cu2 Sn2 S14",
"formula_reduced": "Tb3CuSnS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.6534314458333332,
"spacegroup": 173
},
{
"id": "jvasp-46057",
"created_at": "2022-09-04T14:38:09.849569Z",
"updated_at": "2022-09-04T14:38:09.849603Z",
"structure_string": "Li8 Bi4 O12\n1.0\n5.721724 0.000000 0.000000\n0.000000 5.771417 0.000000\n0.000000 0.000000 9.431265\nLi Bi O\n8 4 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.250000 0.751016 0.750000 Li\n0.749999 0.748985 0.750000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.250000 0.251016 0.250000 Li\n0.749999 0.248984 0.250000 Li\n0.500000 0.250000 0.600818 Bi\n0.000000 0.250000 0.899183 Bi\n0.000000 0.750000 0.100817 Bi\n0.500000 0.750000 0.399183 Bi\n0.282996 0.085457 0.422500 O\n0.782996 0.914543 0.922500 O\n0.717003 0.914543 0.577500 O\n0.749999 0.917289 0.250000 O\n0.250000 0.582712 0.250000 O\n0.217003 0.585458 0.922500 O\n0.282996 0.585458 0.577500 O\n0.782996 0.414543 0.077500 O\n0.717003 0.414543 0.422500 O\n0.749999 0.417289 0.750000 O\n0.250000 0.082712 0.750000 O\n0.217003 0.085457 0.077500 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 5.7766441867464415,
"density_atomic": 0.07706051989483456,
"volume": 311.4435255920035,
"volume_molar": 7.81481979127378,
"formula_full": "Li8 Bi4 O12",
"formula_reduced": "Li2BiO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.4924658000000002,
"spacegroup": 52
}
]
}