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{
"id": "mp-1216637",
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{
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{
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{
"id": "mp-776488",
"created_at": "2022-09-04T14:42:15.174985Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.601254 0.002631 0.025191\n-0.542421 6.578924 -0.025196\n-0.608747 0.560392 5.256187\nLi Mn O F\n4 4 4 8\ndirect\n0.220226 0.606911 0.670210 Li\n0.393093 0.779776 0.170211 Li\n0.606912 0.220226 0.829788 Li\n0.779777 0.393092 0.329787 Li\n0.089031 0.089029 0.749996 Mn\n0.256914 0.256916 0.250001 Mn\n0.743075 0.743072 0.750008 Mn\n0.910967 0.910973 0.250005 Mn\n0.000818 0.805773 0.598513 O\n0.194229 0.999183 0.098510 O\n0.805771 0.000818 0.901488 O\n0.999182 0.194229 0.401489 O\n0.131637 0.373941 0.872801 F\n0.289204 0.532216 0.356404 F\n0.373943 0.131638 0.627199 F\n0.467778 0.710800 0.856404 F\n0.532216 0.289202 0.143591 F\n0.626060 0.868363 0.372805 F\n0.710800 0.467780 0.643592 F\n0.868366 0.626061 0.127198 F\n",
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},
{
"id": "mp-752626",
"created_at": "2022-09-04T14:42:14.080608Z",
"structure_string": "Li4 V4 O8 F4\n1.0\n13.899160 -0.000002 0.000160\n0.000000 3.507091 -0.000001\n0.000057 -0.000001 4.934650\nLi V O F\n4 4 8 4\ndirect\n0.171932 0.750000 0.628017 Li\n0.328099 0.250000 0.127899 Li\n0.671934 0.750000 0.871968 Li\n0.828090 0.249999 0.372057 Li\n0.082950 0.250000 0.094031 V\n0.417050 0.750001 0.594060 V\n0.582945 0.250000 0.406001 V\n0.917055 0.749999 0.906020 V\n0.061492 0.750000 0.930633 O\n0.111688 0.250000 0.421553 O\n0.388295 0.750000 0.921536 O\n0.438510 0.250002 0.430686 O\n0.561494 0.750000 0.569363 O\n0.611700 0.250000 0.078375 O\n0.888301 0.749999 0.578457 O\n0.938499 0.249999 0.069323 O\n0.209104 0.250001 0.913559 F\n0.290877 0.750002 0.413637 F\n0.709111 0.249998 0.586455 F\n0.790873 0.749998 0.086370 F\n",
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"density_atomic": 0.08314536643442828,
"volume": 240.5425684878398,
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"formula_full": "Li4 V4 O8 F4",
"formula_reduced": "LiVO2F",
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{
"id": "mp-1194338",
"created_at": "2022-09-04T14:42:43.684942Z",
"structure_string": "Na6 B6 O6 F12\n1.0\n3.476971 5.980061 0.000000\n-3.476971 5.980061 0.000000\n0.000000 3.792192 8.647736\nNa B O F\n6 6 6 12\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.131389 0.682301 0.498151 Na\n0.317699 0.868611 0.001849 Na\n0.868611 0.317699 0.501849 Na\n0.682301 0.131389 0.998151 Na\n0.789193 0.210807 0.250000 B\n0.210807 0.789193 0.750000 B\n0.370722 0.420751 0.245636 B\n0.579249 0.629278 0.254364 B\n0.629278 0.579249 0.754364 B\n0.420751 0.370722 0.745636 B\n0.581558 0.218317 0.244625 O\n0.781683 0.418442 0.255375 O\n0.418442 0.781683 0.755375 O\n0.218317 0.581558 0.744625 O\n0.377477 0.622523 0.250000 O\n0.622523 0.377477 0.750000 O\n0.199527 0.373255 0.382389 F\n0.626745 0.800473 0.117611 F\n0.800473 0.626745 0.617611 F\n0.373255 0.199527 0.882389 F\n0.873076 0.034190 0.384987 F\n0.965810 0.126924 0.115013 F\n0.126924 0.965810 0.615013 F\n0.034190 0.873076 0.884987 F\n0.282219 0.465736 0.112296 F\n0.534264 0.717781 0.387704 F\n0.717781 0.534264 0.887704 F\n0.465736 0.282219 0.612296 F\n",
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"formula_full": "Na6 B6 O6 F12",
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{
"id": "mp-549711",
"created_at": "2022-09-04T14:42:28.519055Z",
"structure_string": "Ca2 Fe2 Cl2 O4\n1.0\n1.939585 5.093421 0.000000\n-1.939585 5.093421 0.000000\n0.000000 2.168139 8.561938\nCa Fe Cl O\n2 2 2 4\ndirect\n0.392413 0.392413 0.792001 Ca\n0.607587 0.607587 0.207999 Ca\n0.860752 0.860752 0.501972 Fe\n0.139248 0.139248 0.498028 Fe\n0.665405 0.665405 0.876997 Cl\n0.334595 0.334595 0.123003 Cl\n0.314731 0.314731 0.557694 O\n0.975809 0.975809 0.661788 O\n0.024191 0.024191 0.338212 O\n0.685269 0.685269 0.442306 O\n",
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{
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{
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{
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"structure_string": "Ca4 Ta4 N4 O8\n1.0\n5.596744 0.000000 0.000000\n0.000000 5.715008 0.000000\n0.000000 0.000000 7.857876\nCa Ta N O\n4 4 4 8\ndirect\n0.242271 0.450722 0.500000 Ca\n0.757729 0.950722 0.500000 Ca\n0.732118 0.037486 0.000000 Ca\n0.267882 0.537486 0.000000 Ca\n0.765383 0.488043 0.254053 Ta\n0.234617 0.988043 0.254053 Ta\n0.234617 0.988043 0.745947 Ta\n0.765383 0.488043 0.745947 Ta\n0.964302 0.216324 0.704033 N\n0.035698 0.716324 0.295967 N\n0.964302 0.216324 0.295967 N\n0.035698 0.716324 0.704033 N\n0.832045 0.481957 0.000000 O\n0.537640 0.796118 0.201988 O\n0.346748 0.029065 0.500000 O\n0.167955 0.981957 0.000000 O\n0.653252 0.529065 0.500000 O\n0.537640 0.796118 0.798012 O\n0.462360 0.296118 0.201988 O\n0.462360 0.296118 0.798012 O\n",
"nsites": 20,
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{
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"created_at": "2022-09-04T14:47:21.089761Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n4.987785 0.000000 -0.000001\n0.000000 8.522614 0.000003\n-0.000001 0.000002 5.231492\nLi Mn O F\n4 4 4 8\ndirect\n0.000001 0.214340 0.749998 Li\n0.000000 0.823439 0.249999 Li\n0.499999 0.714333 0.249998 Li\n0.500000 0.323446 0.749999 Li\n0.999997 0.572716 0.749994 Mn\n0.999976 0.406042 0.250018 Mn\n0.500003 0.072716 0.249997 Mn\n0.500023 0.906067 0.750011 Mn\n0.181687 0.412341 0.567943 O\n0.318312 0.912344 0.067943 O\n0.681692 0.912343 0.432057 O\n0.818311 0.412340 0.932054 O\n0.229782 0.584752 0.097630 F\n0.228757 0.744633 0.585242 F\n0.271245 0.244628 0.085240 F\n0.270211 0.084755 0.597628 F\n0.729792 0.084756 0.902368 F\n0.728755 0.244628 0.414758 F\n0.771243 0.744632 0.914757 F\n0.770213 0.584753 0.402366 F\n",
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{
"id": "mp-647102",
"created_at": "2022-09-04T14:47:10.948920Z",
"structure_string": "K4 N4 O4 F8\n1.0\n6.311960 0.000000 0.000000\n0.000000 6.940532 0.000000\n0.000000 0.000000 8.063936\nK N O F\n4 4 4 8\ndirect\n0.750000 0.866738 0.383614 K\n0.750000 0.366738 0.116386 K\n0.250000 0.633262 0.883614 K\n0.250000 0.133262 0.616386 K\n0.250000 0.054619 0.213224 N\n0.750000 0.945381 0.786776 N\n0.250000 0.554619 0.286776 N\n0.750000 0.445381 0.713224 N\n0.250000 0.622332 0.415835 O\n0.750000 0.377668 0.584165 O\n0.750000 0.877668 0.915835 O\n0.250000 0.122332 0.084165 O\n0.483595 0.667109 0.166532 F\n0.983595 0.332891 0.833468 F\n0.016405 0.667109 0.166532 F\n0.983595 0.832891 0.666532 F\n0.483595 0.167109 0.333468 F\n0.516405 0.832891 0.666532 F\n0.016405 0.167109 0.333468 F\n0.516405 0.332891 0.833468 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"N",
"O",
"F"
],
"chemical_system": "F-K-N-O",
"density": 2.0137213767393574,
"density_atomic": 0.05661427164996063,
"volume": 353.26781422991087,
"volume_molar": 10.637142516350272,
"formula_full": "K4 N4 O4 F8",
"formula_reduced": "KNOF2",
"formula_anonymous": "ABCD2",
"energy": -106.50775412,
"energy_per_atom": -5.325387706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.06375412,
"band_gap": 3.2096,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.667000Z",
"spacegroup": 62
}
]
}