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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": "Pb10 W6 O18 F20\n1.0\n0.004615 -0.054426 7.581912\n-7.616041 7.576196 3.732645\n-7.536247 -7.492290 -3.741408\nPb W O F\n10 6 18 20\ndirect\n0.399557 0.337012 0.170676 Pb\n0.551724 0.687868 0.850290 Pb\n0.225157 0.160486 0.672363 Pb\n0.713873 0.839484 0.310953 Pb\n0.266376 0.495601 0.504482 Pb\n0.764263 0.498790 0.507650 Pb\n0.231397 0.719832 0.162265 Pb\n0.765950 0.289262 0.834274 Pb\n0.058343 0.167325 0.282794 Pb\n0.928257 0.836957 0.709737 Pb\n0.177697 0.461053 0.823572 W\n0.819531 0.538262 0.182405 W\n0.356585 0.818981 0.538422 W\n0.636095 0.176264 0.457932 W\n0.747376 0.004493 0.996930 W\n0.243027 0.013897 0.993701 W\n0.341604 0.835572 0.943805 O\n0.193313 0.158549 0.082914 O\n0.400282 0.909161 0.148268 O\n0.131675 0.069097 0.829167 O\n0.062762 0.355333 0.852660 O\n0.569249 0.638140 0.154662 O\n0.220220 0.841559 0.648664 O\n0.422417 0.138520 0.356440 O\n0.427366 0.359602 0.858876 O\n0.923001 0.646261 0.144814 O\n0.572211 0.854941 0.640479 O\n0.784719 0.139125 0.354885 O\n0.104865 0.446493 0.650059 O\n0.904334 0.551429 0.355100 O\n0.453833 0.647830 0.545504 O\n0.540581 0.347748 0.431681 O\n0.493070 0.034750 0.994014 O\n0.007930 0.978540 0.999441 O\n0.236107 0.522607 0.008040 F\n0.757595 0.474826 0.000190 F\n0.229498 0.003861 0.482577 F\n0.762997 0.997791 0.529511 F\n0.930260 0.612937 0.802005 F\n0.742981 0.383523 0.207861 F\n0.127452 0.800671 0.384850 F\n0.535725 0.206555 0.611365 F\n0.268799 0.613013 0.802316 F\n0.082773 0.389566 0.205448 F\n0.461958 0.804667 0.382493 F\n0.874385 0.208968 0.607456 F\n0.766709 0.832710 0.923801 F\n0.738680 0.174550 0.069449 F\n0.854263 0.929323 0.170105 F\n0.649644 0.073737 0.822602 F\n0.615498 0.454859 0.700721 F\n0.357915 0.536133 0.274751 F\n0.900094 0.712101 0.541169 F\n0.086125 0.282986 0.465210 F\n",
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"structure_string": "Li2 Cu10 P4 O16\n1.0\n5.604821 0.000000 0.000000\n-0.127760 6.247263 0.000000\n-0.062774 -0.176420 10.321254\nLi Cu P O\n2 10 4 16\ndirect\n0.856172 0.998135 0.250554 Li\n0.679074 0.245965 0.492929 Li\n0.746386 0.008318 0.748814 Cu\n0.640753 0.279942 0.999045 Cu\n0.343299 0.298011 0.236300 Cu\n0.367246 0.234613 0.757619 Cu\n0.259260 0.500729 0.987035 Cu\n0.257599 0.507398 0.478074 Cu\n0.354340 0.753060 0.741026 Cu\n0.351525 0.701694 0.230375 Cu\n0.649086 0.755827 0.498439 Cu\n0.642586 0.717425 0.002044 Cu\n0.138640 0.994735 0.006442 P\n0.162468 0.009488 0.501721 P\n0.818545 0.496735 0.258173 P\n0.840660 0.499067 0.746305 P\n0.152393 0.002574 0.651700 O\n0.907461 0.012917 0.442227 O\n0.161587 0.997070 0.156361 O\n0.875043 0.990400 0.960786 O\n0.317974 0.205565 0.456223 O\n0.269931 0.196167 0.949838 O\n0.693427 0.282456 0.207541 O\n0.699149 0.302407 0.683568 O\n0.838203 0.491498 0.896155 O\n0.099249 0.502217 0.695816 O\n0.822337 0.498061 0.407839 O\n0.072130 0.495536 0.199902 O\n0.706283 0.701786 0.699544 O\n0.702839 0.707545 0.208009 O\n0.297570 0.810617 0.445233 O\n0.276788 0.802038 0.946956 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.729077754102896,
"density_atomic": 0.08854539420727646,
"volume": 361.3965501705374,
"volume_molar": 6.801190297829307,
"formula_full": "Li2 Cu10 P4 O16",
"formula_reduced": "LiCu5(PO4)2",
"formula_anonymous": "AB2C5D8",
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"energy_per_atom": -6.1864688221875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.97500231,
"band_gap": 0.4392000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.371000Z",
"spacegroup": 1
},
{
"id": "mp-1006150",
"created_at": "2022-09-04T14:41:27.133148Z",
"structure_string": "Eu3 Re1\n1.0\n0.000000 3.748197 3.748197\n3.748197 0.000000 3.748197\n3.748197 3.748197 0.000000\nEu Re\n3 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Re\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Eu-Re",
"density": 10.12404039130917,
"density_atomic": 0.03798068292737331,
"volume": 105.31669500648007,
"volume_molar": 15.855799042675304,
"formula_full": "Eu3 Re1",
"formula_reduced": "Eu3Re",
"formula_anonymous": "AB3",
"energy": -40.82874074,
"energy_per_atom": -10.207185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.82874074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.5055724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.860000Z",
"spacegroup": 225
}
]
}