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{
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"results": [
{
"id": "mp-1032414",
"created_at": "2022-09-04T14:42:11.670030Z",
"structure_string": "Li1 Mg6 Mn1 O8\n1.0\n8.520971 0.000000 0.000000\n0.000000 4.227395 0.000000\n0.000000 0.000000 4.227395\nLi Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245100 0.000000 0.500000 Mg\n0.754900 0.000000 0.500000 Mg\n0.245100 0.500000 0.000000 Mg\n0.754900 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.238651 0.000000 0.000000 O\n0.761349 0.000000 0.000000 O\n0.256451 0.500000 0.500000 O\n0.743549 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-756498",
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"structure_string": "Li3 Fe1 Ni3 O8\n1.0\n5.110627 -2.909405 0.000000\n5.110627 2.909405 0.000000\n3.454346 0.000000 4.759269\nLi Fe Ni O\n3 1 3 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.261593 0.261593 0.261593 O\n0.772237 0.772237 0.236690 O\n0.236690 0.772237 0.772237 O\n0.738407 0.738407 0.738407 O\n0.772237 0.236690 0.772237 O\n0.227763 0.227763 0.763310 O\n0.763310 0.227763 0.227763 O\n0.227763 0.763310 0.227763 O\n",
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"updated_at": "2021-11-28T01:35:38.180000Z",
"spacegroup": 166
},
{
"id": "mp-1001016",
"created_at": "2022-09-04T14:42:11.703774Z",
"structure_string": "Sc4 Zn2 Se8\n1.0\n0.000000 5.534947 5.534947\n5.534947 0.000000 5.534947\n5.534947 5.534947 0.000000\nSc Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.860848 0.379717 0.379717 Se\n0.379717 0.860848 0.379717 Se\n0.379717 0.379717 0.860848 Se\n0.379717 0.379717 0.379717 Se\n0.389152 0.870283 0.870283 Se\n0.870283 0.389152 0.870283 Se\n0.870283 0.870283 0.389152 Se\n0.870283 0.870283 0.870283 Se\n",
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"elements": [
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"Zn",
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"chemical_system": "Sc-Se-Zn",
"density": 4.614002974754961,
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"volume": 339.13326852373655,
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"formula_full": "Sc4 Zn2 Se8",
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"formula_anonymous": "AB2C4",
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},
{
"id": "mp-1183942",
"created_at": "2022-09-04T14:42:11.708998Z",
"structure_string": "Eu2 Ag1 Sb1\n1.0\n0.000000 3.882229 3.882229\n3.882229 0.000000 3.882229\n3.882229 3.882229 0.000000\nEu Ag Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n",
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"formula_full": "Eu2 Ag1 Sb1",
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"updated_at": "2021-11-28T01:35:45.724000Z",
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},
{
"id": "mp-1078348",
"created_at": "2022-09-04T14:42:11.713285Z",
"structure_string": "Ce2 Ga6 Pd2\n1.0\n3.201848 -5.150692 0.000000\n3.201848 5.150692 0.000000\n0.000000 0.000000 5.915802\nCe Ga Pd\n2 6 2\ndirect\n0.233659 0.766341 0.750000 Ce\n0.766341 0.233659 0.250000 Ce\n0.665499 0.334501 0.750000 Ga\n0.334501 0.665499 0.250000 Ga\n0.716066 0.716066 0.000000 Ga\n0.716066 0.716066 0.500000 Ga\n0.283934 0.283934 0.000000 Ga\n0.283934 0.283934 0.500000 Ga\n0.905647 0.094353 0.750000 Pd\n0.094353 0.905647 0.250000 Pd\n",
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"elements": [
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"Ga",
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],
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"volume": 195.12365269593093,
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"formula_full": "Ce2 Ga6 Pd2",
"formula_reduced": "CeGa3Pd",
"formula_anonymous": "ABC3",
"energy": -47.24782547,
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"spacegroup": 63
},
{
"id": "mp-776529",
"created_at": "2022-09-04T14:42:11.724931Z",
"structure_string": "Na1 Li1 Mn2 Fe4 P6 O24\n1.0\n6.471927 0.000000 0.000000\n-2.434898 8.336199 0.000000\n-2.515668 -1.167760 8.303817\nNa Li Mn Fe P O\n1 1 2 4 6 24\ndirect\n0.001447 0.498318 0.500899 Na\n0.753502 0.010831 0.990147 Li\n0.252780 0.269876 0.729899 Mn\n0.745897 0.723115 0.277271 Mn\n0.364846 0.934504 0.621729 Fe\n0.871884 0.629986 0.932988 Fe\n0.135939 0.376080 0.067604 Fe\n0.627306 0.065603 0.371767 Fe\n0.374983 0.656583 0.869306 P\n0.870088 0.866089 0.651477 P\n0.248604 0.712879 0.285365 P\n0.750999 0.286585 0.715247 P\n0.120655 0.132608 0.345521 P\n0.633656 0.347146 0.131168 P\n0.103256 0.995040 0.665782 O\n0.186930 0.609834 0.954967 O\n0.405141 0.829928 0.819887 O\n0.607049 0.669142 0.997933 O\n0.679311 0.950393 0.594720 O\n0.875259 0.822525 0.822403 O\n0.310009 0.525421 0.727241 O\n0.236828 0.741787 0.458707 O\n0.030437 0.736999 0.169053 O\n0.467097 0.830053 0.264257 O\n0.827460 0.721119 0.529478 O\n0.746097 0.461813 0.743086 O\n0.257177 0.537826 0.258623 O\n0.168144 0.274571 0.472385 O\n0.535063 0.167292 0.740357 O\n0.966008 0.257440 0.833724 O\n0.760181 0.256758 0.541843 O\n0.693670 0.473118 0.276626 O\n0.093979 0.178176 0.171953 O\n0.315827 0.051540 0.397780 O\n0.398696 0.336052 0.007618 O\n0.625603 0.175901 0.178630 O\n0.817760 0.398826 0.042826 O\n0.890433 0.998924 0.329060 O\n",
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],
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"density": 3.458265123577937,
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"volume": 448.0014845023043,
"volume_molar": 7.099810527267988,
"formula_full": "Na1 Li1 Mn2 Fe4 P6 O24",
"formula_reduced": "NaLiMn2Fe4(PO4)6",
"formula_anonymous": "ABC2D4E6F24",
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{
"id": "mp-1192966",
"created_at": "2022-09-04T14:42:11.753476Z",
"structure_string": "Hg8 P4 O16\n1.0\n6.339676 4.810121 0.000000\n-6.339676 4.810121 0.000000\n0.000000 3.028439 7.604360\nHg P O\n8 4 16\ndirect\n0.763474 0.558627 0.050285 Hg\n0.441373 0.236526 0.449715 Hg\n0.236526 0.441373 0.949715 Hg\n0.558627 0.763474 0.550285 Hg\n0.925397 0.566252 0.298026 Hg\n0.433748 0.074603 0.201974 Hg\n0.074603 0.433748 0.701974 Hg\n0.566252 0.925397 0.798026 Hg\n0.050207 0.949793 0.750000 P\n0.949793 0.050207 0.250000 P\n0.362961 0.637039 0.250000 P\n0.637039 0.362961 0.750000 P\n0.407412 0.824113 0.111105 O\n0.175887 0.592588 0.388895 O\n0.592588 0.175887 0.888895 O\n0.824113 0.407412 0.611105 O\n0.364917 0.488909 0.154533 O\n0.511091 0.635083 0.345467 O\n0.635083 0.511091 0.845467 O\n0.488909 0.364917 0.654533 O\n0.849187 0.892823 0.873012 O\n0.107177 0.150813 0.626988 O\n0.150813 0.107177 0.126988 O\n0.892823 0.849187 0.373012 O\n0.180183 0.931798 0.861923 O\n0.068202 0.819817 0.638077 O\n0.819817 0.068202 0.138077 O\n0.931798 0.180183 0.361923 O\n",
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"formula_full": "Hg8 P4 O16",
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{
"id": "mp-631562",
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"structure_string": "Si1 B1 Au1\n1.0\n0.000000 2.818707 2.818707\n2.818707 0.000000 2.818707\n2.818707 2.818707 0.000000\nSi B Au\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "mp-1025378",
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"structure_string": "V2 Fe1 Te4\n1.0\n1.961330 6.883643 0.000000\n-1.961330 6.883643 0.000000\n0.000000 3.356750 5.941747\nV Fe Te\n2 1 4\ndirect\n0.249038 0.249038 0.793731 V\n0.750962 0.750962 0.206269 V\n0.000000 0.000000 0.000000 Fe\n0.107776 0.107776 0.232341 Te\n0.892224 0.892224 0.767659 Te\n0.364239 0.364239 0.302343 Te\n0.635761 0.635761 0.697657 Te\n",
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{
"id": "mp-555018",
"created_at": "2022-09-04T14:42:11.727593Z",
"structure_string": "Rb2 Na4 Au2 O4\n1.0\n4.128243 0.000000 0.000000\n0.000000 5.662988 0.000000\n0.000000 0.000000 10.082635\nRb Na Au O\n2 4 2 4\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.077612 0.229857 Na\n0.000000 0.577612 0.270143 Na\n0.500000 0.922388 0.770143 Na\n0.000000 0.422388 0.729857 Na\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.500000 0.727262 0.342653 O\n0.500000 0.272738 0.657347 O\n0.000000 0.772738 0.842653 O\n0.000000 0.227262 0.157347 O\n",
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{
"id": "mp-760153",
"created_at": "2022-09-04T14:42:11.740028Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n5.363111 -0.040521 0.056332\n-2.644700 1.606997 4.865217\n2.789032 -7.852871 4.888155\nLi Mn O F\n3 5 1 11\ndirect\n0.022580 0.543624 0.498185 Li\n0.516168 0.268857 0.257408 Li\n0.530597 0.816290 0.778829 Li\n0.295868 0.719627 0.149987 Mn\n0.985375 0.008613 0.999140 Mn\n0.311207 0.270530 0.639932 Mn\n0.801751 0.997338 0.410328 Mn\n0.775165 0.505337 0.894976 Mn\n0.611262 0.757750 0.956055 O\n0.091347 0.833291 0.349125 F\n0.209270 0.387277 0.307818 F\n0.232380 0.926635 0.791350 F\n0.381141 0.143994 0.047614 F\n0.388634 0.651264 0.537858 F\n0.095829 0.366848 0.847800 F\n0.891501 0.578943 0.108387 F\n0.598115 0.251184 0.443847 F\n0.714903 0.501649 0.686642 F\n0.704144 0.011078 0.209095 F\n0.892524 0.084274 0.610499 F\n",
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{
"id": "mp-768369",
"created_at": "2022-09-04T14:42:11.752832Z",
"structure_string": "Ba8 Y4 F28\n1.0\n8.143786 0.000000 0.000000\n0.000000 8.989168 0.000000\n0.000000 0.000000 11.344829\nBa Y F\n8 4 28\ndirect\n0.250000 0.106999 0.742597 Ba\n0.750000 0.194778 0.894534 Ba\n0.250000 0.305222 0.394534 Ba\n0.750000 0.393001 0.242597 Ba\n0.250000 0.606999 0.757403 Ba\n0.750000 0.694778 0.605466 Ba\n0.250000 0.805222 0.105466 Ba\n0.750000 0.893001 0.257403 Ba\n0.750000 0.186173 0.556496 Y\n0.250000 0.313827 0.056496 Y\n0.750000 0.686173 0.943504 Y\n0.250000 0.813827 0.443504 Y\n0.250000 0.043054 0.512609 F\n0.250000 0.093557 0.134021 F\n0.750000 0.133340 0.123819 F\n0.569781 0.125952 0.692037 F\n0.930219 0.125952 0.692037 F\n0.574924 0.251081 0.416449 F\n0.925076 0.251081 0.416449 F\n0.074924 0.248919 0.916449 F\n0.425076 0.248919 0.916449 F\n0.069781 0.374048 0.192037 F\n0.430219 0.374048 0.192037 F\n0.250000 0.366660 0.623819 F\n0.750000 0.406443 0.634021 F\n0.750000 0.456946 0.012609 F\n0.250000 0.543054 0.987391 F\n0.250000 0.593557 0.365979 F\n0.750000 0.633340 0.376181 F\n0.569781 0.625952 0.807963 F\n0.930219 0.625952 0.807963 F\n0.574924 0.751081 0.083551 F\n0.925076 0.751081 0.083551 F\n0.074924 0.748919 0.583551 F\n0.425076 0.748919 0.583551 F\n0.069781 0.874048 0.307963 F\n0.430219 0.874048 0.307963 F\n0.250000 0.866660 0.876181 F\n0.750000 0.906443 0.865979 F\n0.750000 0.956946 0.487391 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 3.9712489198584033,
"density_atomic": 0.048163294609283744,
"volume": 830.5079692843474,
"volume_molar": 12.50358973333024,
"formula_full": "Ba8 Y4 F28",
"formula_reduced": "Ba2YF7",
"formula_anonymous": "AB2C7",
"energy": -264.19834255,
"energy_per_atom": -6.60495856375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.26234255,
"band_gap": 6.2373,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.576000Z",
"spacegroup": 62
}
]
}