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{
"id": "mp-764452",
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"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.245283 0.000000 0.000000\n-0.121130 5.257733 0.000000\n-0.065675 -0.002128 6.408913\nLi Co Si O\n3 2 2 8\ndirect\n0.187114 0.817306 0.753150 Li\n0.687749 0.678104 0.504847 Li\n0.809978 0.190337 0.249440 Li\n0.179914 0.823202 0.242886 Co\n0.821082 0.187092 0.757973 Co\n0.679858 0.673637 0.001793 Si\n0.319262 0.313140 0.496176 Si\n0.797727 0.803060 0.788106 O\n0.816339 0.799303 0.218917 O\n0.373200 0.743032 0.014609 O\n0.272919 0.628922 0.480508 O\n0.725048 0.370539 0.004278 O\n0.632727 0.295221 0.501398 O\n0.187504 0.187651 0.699789 O\n0.194066 0.173941 0.286133 O\n",
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{
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{
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"structure_string": "Mg4 Mn2 Ga6\n1.0\n2.719862 -4.329503 0.000000\n2.719862 4.329503 0.000000\n0.000000 0.000000 8.588420\nMg Mn Ga\n4 2 6\ndirect\n0.672790 0.327210 0.066227 Mg\n0.327210 0.672790 0.933773 Mg\n0.327210 0.672790 0.566227 Mg\n0.672790 0.327210 0.433773 Mg\n0.842047 0.157953 0.750000 Mn\n0.157953 0.842047 0.250000 Mn\n0.828432 0.645830 0.750000 Ga\n0.171568 0.354170 0.250000 Ga\n0.354170 0.171568 0.750000 Ga\n0.645830 0.828432 0.250000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
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"formula_full": "Mg4 Mn2 Ga6",
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{
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"structure_string": "Fe6 N3\n1.0\n2.376130 -4.115578 0.000000\n2.376130 4.115578 0.000000\n0.000000 0.000000 4.320567\nFe N\n6 3\ndirect\n0.000000 0.669744 0.747997 Fe\n0.669744 0.000000 0.747997 Fe\n0.330256 0.330256 0.747997 Fe\n0.669744 0.669744 0.252003 Fe\n0.000000 0.330256 0.252003 Fe\n0.330256 0.000000 0.252003 Fe\n0.666667 0.333333 0.500000 N\n0.333333 0.666667 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
"id": "mp-753292",
"created_at": "2022-09-04T14:42:22.236600Z",
"structure_string": "Li1 Co2 C4 O12\n1.0\n5.291355 0.000000 0.000000\n-2.586176 6.172890 0.000000\n-0.033524 -0.194000 7.527937\nLi Co C O\n1 2 4 12\ndirect\n0.792712 0.189491 0.436935 Li\n0.996921 0.996597 0.003492 Co\n0.497650 0.520625 0.502162 Co\n0.757767 0.877215 0.737745 C\n0.242958 0.370514 0.757892 C\n0.744997 0.620968 0.237805 C\n0.261256 0.124866 0.265502 C\n0.648218 0.922288 0.877851 O\n0.628083 0.822450 0.585975 O\n0.493291 0.612355 0.263691 O\n0.011042 0.900771 0.758556 O\n0.878895 0.680703 0.099451 O\n0.837463 0.558450 0.380481 O\n0.131187 0.398974 0.606933 O\n0.119284 0.314245 0.899759 O\n0.004011 0.103606 0.254283 O\n0.508065 0.417767 0.736322 O\n0.411319 0.192929 0.405237 O\n0.348594 0.068913 0.119773 O\n",
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"volume": 245.88464764487253,
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"formula_full": "Li1 Co2 C4 O12",
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},
{
"id": "mp-12406",
"created_at": "2022-09-04T14:42:29.422885Z",
"structure_string": "U2 S6\n1.0\n3.922453 0.000000 0.000000\n0.000000 5.417401 0.000000\n0.000000 1.207824 9.535027\nU S\n2 6\ndirect\n0.250000 0.719426 0.137022 U\n0.750000 0.280574 0.862978 U\n0.250000 0.128569 0.689309 S\n0.750000 0.871431 0.310691 S\n0.750000 0.489788 0.310717 S\n0.250000 0.510212 0.689283 S\n0.750000 0.764255 0.936042 S\n0.250000 0.235745 0.063958 S\n",
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{
"id": "mp-1223440",
"created_at": "2022-09-04T14:42:22.167558Z",
"structure_string": "La12 Al6 Fe20 As2\n1.0\n8.124744 0.032475 0.000000\n0.032475 8.124744 0.000000\n4.078609 4.078609 11.662602\nLa Al Fe As\n12 6 20 2\ndirect\n0.892815 0.892815 0.214371 La\n0.392815 0.392815 0.214371 La\n0.106871 0.106871 0.786257 La\n0.606871 0.606871 0.786257 La\n0.991175 0.131098 0.377727 La\n0.631098 0.491175 0.377727 La\n0.155366 0.655366 0.368970 La\n0.475664 0.975664 0.368970 La\n0.020524 0.859543 0.619932 La\n0.359543 0.520524 0.619932 La\n0.864633 0.364633 0.612990 La\n0.522378 0.022378 0.612990 La\n0.024397 0.524397 0.187027 Al\n0.788576 0.288576 0.187027 Al\n0.714535 0.972724 0.812740 Al\n0.472724 0.214535 0.812740 Al\n0.974065 0.474065 0.814839 Al\n0.211096 0.711096 0.814839 Al\n0.069646 0.788609 0.002871 Fe\n0.927483 0.208519 0.002871 Fe\n0.430577 0.289541 0.000751 Fe\n0.568672 0.709708 0.000751 Fe\n0.789541 0.930577 0.000751 Fe\n0.209708 0.068672 0.000751 Fe\n0.288609 0.569646 0.002871 Fe\n0.708519 0.427483 0.002871 Fe\n0.121950 0.258345 0.119705 Fe\n0.758345 0.621950 0.119705 Fe\n0.269929 0.769929 0.114998 Fe\n0.615073 0.115073 0.114998 Fe\n0.879919 0.728092 0.891989 Fe\n0.228092 0.379919 0.891989 Fe\n0.732904 0.232904 0.884613 Fe\n0.382483 0.882483 0.884613 Fe\n0.997967 0.497967 0.004065 Fe\n0.501289 0.001289 0.997421 Fe\n0.292568 0.021828 0.185604 Fe\n0.521828 0.792568 0.185604 Fe\n0.749875 0.749875 0.500250 As\n0.249875 0.249875 0.500250 As\n",
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{
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{
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{
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"structure_string": "Cr6 As2 N2\n1.0\n-2.669817 2.669817 3.958421\n2.669817 -2.669817 3.958421\n2.669817 2.669817 -3.958421\nCr As N\n6 2 2\ndirect\n0.316080 0.816080 0.132161 Cr\n0.750000 0.750000 0.000000 Cr\n0.250000 0.250000 0.000000 Cr\n0.683920 0.183920 0.867839 Cr\n0.183920 0.316080 0.500000 Cr\n0.816080 0.683920 0.500000 Cr\n0.250000 0.750000 0.500000 As\n0.750000 0.250000 0.500000 As\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
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{
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"id": "mp-850906",
"created_at": "2022-09-04T14:42:24.990405Z",
"structure_string": "Li4 Cr4 P6 O24\n1.0\n8.319520 0.000000 0.000000\n4.139067 7.269967 0.000000\n4.127061 2.430532 7.506834\nLi Cr P O\n4 4 6 24\ndirect\n0.330908 0.076339 0.856131 Li\n0.080826 0.737057 0.865217 Li\n0.919174 0.262943 0.134783 Li\n0.669092 0.923661 0.143869 Li\n0.353592 0.351005 0.949907 Cr\n0.143691 0.147662 0.568625 Cr\n0.856309 0.852338 0.431375 Cr\n0.646408 0.648995 0.050093 Cr\n0.752255 0.036164 0.750594 P\n0.035446 0.463477 0.750435 P\n0.466870 0.747245 0.748045 P\n0.533130 0.252755 0.251955 P\n0.964554 0.536523 0.249565 P\n0.247745 0.963836 0.249406 P\n0.537835 0.170602 0.799797 O\n0.894318 0.118668 0.726048 O\n0.844217 0.467039 0.909133 O\n0.132258 0.255887 0.735144 O\n0.801399 0.995934 0.580350 O\n0.171817 0.495138 0.801415 O\n0.490238 0.536218 0.804636 O\n0.486173 0.794682 0.889495 O\n0.786880 0.842241 0.911938 O\n0.383679 0.197515 0.430101 O\n0.741703 0.116272 0.263971 O\n0.004925 0.614355 0.576271 O\n0.995075 0.385645 0.423729 O\n0.258297 0.883728 0.736029 O\n0.616321 0.802485 0.569899 O\n0.213120 0.157759 0.088062 O\n0.513827 0.205318 0.110505 O\n0.509762 0.463782 0.195364 O\n0.828183 0.504862 0.198585 O\n0.198601 0.004066 0.419650 O\n0.867742 0.744113 0.264856 O\n0.155783 0.532961 0.090867 O\n0.105682 0.881332 0.273952 O\n0.462165 0.829398 0.200203 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.9462419096247774,
"density_atomic": 0.08369433724772198,
"volume": 454.03310725223884,
"volume_molar": 7.19539810940305,
"formula_full": "Li4 Cr4 P6 O24",
"formula_reduced": "Li2Cr2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -295.05488587,
"energy_per_atom": -7.764602259736843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.57088587,
"band_gap": 2.4369,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.498000Z",
"spacegroup": 2
}
]
}