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{
"id": "mp-560039",
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"structure_string": "Na4 Y4 Si8 O24\n1.0\n13.858884 0.000000 0.000000\n0.000000 5.480710 0.000000\n0.000000 2.628036 7.231305\nNa Y Si O\n4 4 8 24\ndirect\n0.230987 0.863081 0.546262 Na\n0.730987 0.136919 0.953738 Na\n0.769013 0.136919 0.453738 Na\n0.269013 0.863081 0.046262 Na\n0.994327 0.983140 0.752146 Y\n0.005673 0.016860 0.247854 Y\n0.494327 0.016860 0.747854 Y\n0.505673 0.983140 0.252146 Y\n0.639613 0.571482 0.144216 Si\n0.137780 0.418278 0.932989 Si\n0.362220 0.418278 0.432989 Si\n0.862220 0.581722 0.067011 Si\n0.637780 0.581722 0.567011 Si\n0.860387 0.571482 0.644216 Si\n0.360387 0.428518 0.855784 Si\n0.139613 0.428518 0.355784 Si\n0.749481 0.683703 0.579935 O\n0.878275 0.618819 0.844623 O\n0.133956 0.732556 0.329130 O\n0.750519 0.683703 0.079935 O\n0.375259 0.715693 0.303877 O\n0.866044 0.267444 0.670870 O\n0.437128 0.200057 0.418004 O\n0.565612 0.788125 0.016459 O\n0.624741 0.284307 0.696123 O\n0.366044 0.732556 0.829130 O\n0.121725 0.381181 0.155377 O\n0.434388 0.211875 0.983541 O\n0.937128 0.799943 0.081996 O\n0.249481 0.316297 0.920065 O\n0.124741 0.715693 0.803877 O\n0.934388 0.788125 0.516459 O\n0.562872 0.799943 0.581996 O\n0.378275 0.381181 0.655377 O\n0.250519 0.316297 0.420065 O\n0.875259 0.284307 0.196123 O\n0.621725 0.618819 0.344623 O\n0.633956 0.267444 0.170870 O\n0.065612 0.211875 0.483541 O\n0.062872 0.200057 0.918004 O\n",
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"formula_full": "Na4 Y4 Si8 O24",
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{
"id": "mp-1282759",
"created_at": "2022-09-04T14:48:11.546143Z",
"structure_string": "Li2 Fe4 O6\n1.0\n3.045100 0.009394 -0.058655\n-1.513684 2.641162 0.027352\n-0.284086 -0.010388 14.995194\nLi Fe O\n2 4 6\ndirect\n0.988623 0.991659 0.259649 Li\n0.987799 0.992862 0.760068 Li\n0.333737 0.676015 0.587990 Fe\n0.669888 0.325513 0.905254 Fe\n0.334885 0.674992 0.087298 Fe\n0.672677 0.324923 0.405226 Fe\n0.980389 0.007913 0.008064 O\n0.979526 0.010023 0.508645 O\n0.346862 0.652064 0.334241 O\n0.344414 0.654590 0.834467 O\n0.681223 0.344196 0.154217 O\n0.679937 0.345251 0.654882 O\n",
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"elements": [
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"density_atomic": 0.09936286190915279,
"volume": 120.76946828455453,
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"formula_full": "Li2 Fe4 O6",
"formula_reduced": "LiFe2O3",
"formula_anonymous": "AB2C3",
"energy": -88.071246,
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"updated_at": "2021-11-28T01:38:32.622000Z",
"spacegroup": 1
},
{
"id": "mp-1080286",
"created_at": "2022-09-04T14:48:11.548815Z",
"structure_string": "Ce8 Sb8 Se20\n1.0\n4.225337 0.000000 0.000000\n0.000000 11.904736 0.000000\n0.000000 0.000000 19.485094\nCe Sb Se\n8 8 20\ndirect\n0.250000 0.314196 0.717486 Ce\n0.250000 0.185804 0.217486 Ce\n0.750000 0.685804 0.282514 Ce\n0.750000 0.814196 0.782514 Ce\n0.250000 0.999419 0.603087 Ce\n0.250000 0.500581 0.103087 Ce\n0.750000 0.000581 0.396913 Ce\n0.750000 0.499419 0.896913 Ce\n0.250000 0.121867 0.881164 Sb\n0.250000 0.378133 0.381164 Sb\n0.750000 0.878133 0.118836 Sb\n0.750000 0.621867 0.618836 Sb\n0.250000 0.818761 0.985112 Sb\n0.250000 0.681239 0.485112 Sb\n0.750000 0.181239 0.014888 Sb\n0.750000 0.318761 0.514888 Sb\n0.250000 0.998747 0.762071 Se\n0.250000 0.501253 0.262071 Se\n0.750000 0.001253 0.237929 Se\n0.750000 0.498747 0.737929 Se\n0.250000 0.819142 0.365869 Se\n0.250000 0.680858 0.865869 Se\n0.750000 0.180858 0.634131 Se\n0.750000 0.319142 0.134131 Se\n0.250000 0.777442 0.675346 Se\n0.250000 0.722558 0.175346 Se\n0.750000 0.222558 0.324654 Se\n0.750000 0.277442 0.824654 Se\n0.250000 0.376401 0.970881 Se\n0.250000 0.123599 0.470881 Se\n0.750000 0.623599 0.029119 Se\n0.750000 0.876401 0.529119 Se\n0.250000 0.446104 0.575939 Se\n0.250000 0.053896 0.075939 Se\n0.750000 0.553896 0.424061 Se\n0.750000 0.946104 0.924061 Se\n",
"nsites": 36,
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"elements": [
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"Sb",
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],
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"density": 6.224854562997595,
"density_atomic": 0.03672982625008605,
"volume": 980.1298746932041,
"volume_molar": 16.3957779680101,
"formula_full": "Ce8 Sb8 Se20",
"formula_reduced": "Ce2Sb2Se5",
"formula_anonymous": "A2B2C5",
"energy": -194.41782115,
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},
{
"id": "mp-31423",
"created_at": "2022-09-04T14:48:11.554545Z",
"structure_string": "Ho3 Cu4 Si4\n1.0\n-2.062811 3.265324 6.829005\n2.062811 -3.265324 6.829005\n2.062811 3.265324 -6.829005\nHo Cu Si\n3 4 4\ndirect\n0.870675 0.370675 0.500000 Ho\n0.129325 0.629325 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.522085 0.831274 0.690811 Cu\n0.859538 0.168726 0.690811 Cu\n0.140462 0.831274 0.309189 Cu\n0.477915 0.168726 0.309189 Cu\n0.815298 0.000000 0.815298 Si\n0.184702 0.000000 0.184702 Si\n0.283896 0.283896 0.000000 Si\n0.716104 0.716104 0.000000 Si\n",
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"volume": 183.99377971053474,
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"formula_full": "Ho3 Cu4 Si4",
"formula_reduced": "Ho3(CuSi)4",
"formula_anonymous": "A3B4C4",
"energy": -58.58409339,
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},
{
"id": "mp-1236190",
"created_at": "2022-09-04T14:48:11.753244Z",
"structure_string": "Li1 Tl6 Si2 O7\n1.0\n-0.192325 -0.051976 -5.189979\n-9.048112 -0.202805 -0.387115\n-4.369816 7.755204 -0.153843\nLi Tl Si O\n1 6 2 7\ndirect\n0.657620 0.607817 0.895071 Li\n0.711384 0.726187 0.358256 Tl\n0.754317 0.953937 0.682487 Tl\n0.647812 0.261688 0.956053 Tl\n0.174825 0.316625 0.596702 Tl\n0.228491 0.090121 0.288675 Tl\n0.146538 0.601438 0.108290 Tl\n0.216189 0.686894 0.659165 Si\n0.690802 0.340857 0.306235 Si\n0.309398 0.874235 0.593881 O\n0.372137 0.541925 0.825938 O\n0.137786 0.633371 0.517794 O\n0.813547 0.143427 0.393452 O\n0.774282 0.435887 0.102155 O\n0.804298 0.442473 0.399447 O\n0.371575 0.340803 0.321128 O\n",
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{
"id": "mp-775220",
"created_at": "2022-09-04T14:48:11.556975Z",
"structure_string": "V4 Ge8 O24\n1.0\n8.883885 0.000000 0.000000\n0.000000 5.484771 0.000000\n0.000000 2.170137 9.424646\nV Ge O\n4 8 24\ndirect\n0.352743 0.021975 0.251915 V\n0.147257 0.521975 0.251915 V\n0.852743 0.478025 0.748085 V\n0.647257 0.978025 0.748085 V\n0.661658 0.168248 0.050839 Ge\n0.838342 0.668248 0.050839 Ge\n0.836168 0.272955 0.452468 Ge\n0.663832 0.772955 0.452468 Ge\n0.336168 0.227045 0.547532 Ge\n0.163832 0.727045 0.547532 Ge\n0.161658 0.331752 0.949161 Ge\n0.338342 0.831752 0.949161 Ge\n0.794483 0.350491 0.116971 O\n0.483793 0.215550 0.118058 O\n0.182315 0.271084 0.140203 O\n0.705517 0.850491 0.116971 O\n0.016207 0.715550 0.118058 O\n0.317685 0.771084 0.140203 O\n0.796594 0.008879 0.384352 O\n0.323468 0.301269 0.359100 O\n0.019174 0.367908 0.389054 O\n0.703406 0.508879 0.384352 O\n0.176532 0.801269 0.359100 O\n0.480826 0.867908 0.389054 O\n0.519174 0.132092 0.610946 O\n0.823468 0.198731 0.640900 O\n0.296594 0.491121 0.615648 O\n0.980826 0.632092 0.610946 O\n0.676532 0.698731 0.640900 O\n0.203406 0.991121 0.615648 O\n0.682315 0.228916 0.859797 O\n0.983793 0.284450 0.881942 O\n0.294483 0.149509 0.883029 O\n0.817685 0.728916 0.859797 O\n0.516207 0.784450 0.881942 O\n0.205517 0.649509 0.883029 O\n",
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{
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"created_at": "2022-09-04T14:48:11.670422Z",
"structure_string": "Th4 Te4 S4 O28\n1.0\n14.026452 0.000000 0.000000\n0.000000 5.701314 0.000000\n0.000000 2.553776 7.243200\nTh Te S O\n4 4 4 28\ndirect\n0.633040 0.580638 0.590263 Th\n0.133040 0.919362 0.409737 Th\n0.366960 0.419362 0.409737 Th\n0.866960 0.080638 0.590263 Th\n0.626234 0.271210 0.265374 Te\n0.126234 0.228790 0.734626 Te\n0.373766 0.728790 0.734626 Te\n0.873766 0.771210 0.265374 Te\n0.639014 0.895185 0.884750 S\n0.139014 0.604815 0.115250 S\n0.360986 0.104815 0.115250 S\n0.860986 0.395185 0.884750 S\n0.586932 0.954017 0.414704 O\n0.086932 0.545983 0.585296 O\n0.413068 0.045983 0.585296 O\n0.913068 0.454017 0.414704 O\n0.673130 0.827610 0.074919 O\n0.173130 0.672390 0.925081 O\n0.326870 0.172390 0.925081 O\n0.826870 0.327610 0.074919 O\n0.599274 0.149981 0.817404 O\n0.099274 0.350019 0.182596 O\n0.400726 0.850019 0.182596 O\n0.900726 0.649981 0.817404 O\n0.567773 0.708842 0.863134 O\n0.067773 0.791158 0.136866 O\n0.432227 0.291158 0.136866 O\n0.932227 0.208842 0.863134 O\n0.719020 0.871712 0.756682 O\n0.219020 0.628288 0.243318 O\n0.280980 0.128288 0.243318 O\n0.780980 0.371712 0.756682 O\n0.540853 0.453177 0.367846 O\n0.040853 0.046823 0.632154 O\n0.459147 0.546823 0.632154 O\n0.959147 0.953177 0.367846 O\n0.719201 0.324794 0.432949 O\n0.219201 0.175206 0.567051 O\n0.280799 0.675206 0.567051 O\n0.780799 0.824794 0.432949 O\n",
"nsites": 40,
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"elements": [
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"volume": 579.2329612863042,
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"formula_full": "Th4 Te4 S4 O28",
"formula_reduced": "ThTeSO7",
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"energy": -299.02403648,
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{
"id": "mp-11790",
"created_at": "2022-09-04T14:48:12.136601Z",
"structure_string": "La4 Cu4 Se8\n1.0\n7.610523 0.000000 0.000000\n0.000000 6.848241 0.000000\n0.000000 0.894943 7.212278\nLa Cu Se\n4 4 8\ndirect\n0.549126 0.308395 0.298647 La\n0.049126 0.691605 0.201353 La\n0.450874 0.691605 0.701353 La\n0.950874 0.308395 0.798647 La\n0.838873 0.932852 0.544935 Cu\n0.161127 0.067148 0.455065 Cu\n0.661127 0.932852 0.044935 Cu\n0.338873 0.067148 0.955065 Cu\n0.725554 0.588396 0.001081 Se\n0.774446 0.588396 0.501081 Se\n0.225554 0.411604 0.498919 Se\n0.274446 0.411604 0.998919 Se\n0.612932 0.094307 0.721276 Se\n0.112932 0.905693 0.778724 Se\n0.387068 0.905693 0.278724 Se\n0.887068 0.094307 0.221276 Se\n",
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"elements": [
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{
"id": "mp-1246739",
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"structure_string": "Lu3 Mg2 Mo1 S8\n1.0\n6.692979 -0.000158 3.864461\n2.230965 6.185521 3.864245\n0.000154 -0.000154 7.728656\nLu Mg Mo S\n3 2 1 8\ndirect\n0.500001 0.500021 0.499978 Lu\n0.499994 0.499996 0.000004 Lu\n0.000006 0.500008 0.499990 Lu\n0.874706 0.875840 0.874739 Mg\n0.125283 0.124159 0.125268 Mg\n0.500005 0.999988 0.500011 Mo\n0.735889 0.757512 0.735900 S\n0.264104 0.242487 0.729284 S\n0.256122 0.731630 0.256116 S\n0.729314 0.242478 0.264098 S\n0.743863 0.268372 0.743871 S\n0.270698 0.757511 0.735908 S\n0.264113 0.242462 0.264120 S\n0.735904 0.757530 0.270716 S\n",
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{
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},
{
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},
{
"id": "mp-1406912",
"created_at": "2022-09-04T14:48:13.412970Z",
"structure_string": "Mg2 Cr3 O8\n1.0\n2.932977 5.148322 0.000000\n-2.932977 5.148322 0.000000\n0.000000 1.764933 4.614861\nMg Cr O\n2 3 8\ndirect\n0.725848 0.725848 0.340601 Mg\n0.274152 0.274152 0.659399 Mg\n0.000000 0.000000 0.500000 Cr\n0.739127 0.260873 0.000000 Cr\n0.260873 0.739127 0.000000 Cr\n0.395351 0.395351 0.922749 O\n0.604649 0.604649 0.077251 O\n0.890671 0.890671 0.923715 O\n0.109329 0.109329 0.076285 O\n0.339637 0.886934 0.590721 O\n0.886934 0.339637 0.590721 O\n0.113066 0.660363 0.409279 O\n0.660363 0.113066 0.409279 O\n",
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}
]
}