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{
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{
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{
"id": "mp-1201190",
"created_at": "2022-09-04T14:42:24.841996Z",
"structure_string": "Ga4 H36 N12 F12\n1.0\n0.000000 7.429029 0.000000\n-0.007725 0.000000 8.301243\n8.695308 0.000000 -0.079670\nGa H N F\n4 36 12 12\ndirect\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.335615 0.394373 0.492121 H\n0.835615 0.105627 0.507879 H\n0.664385 0.605627 0.507879 H\n0.164385 0.894373 0.492121 H\n0.336634 0.592707 0.467864 H\n0.836634 0.907293 0.532136 H\n0.663366 0.407293 0.532136 H\n0.163366 0.092707 0.467864 H\n0.287187 0.472505 0.322159 H\n0.787187 0.027495 0.677841 H\n0.712813 0.527495 0.677841 H\n0.212813 0.972505 0.322159 H\n0.581202 0.203039 0.275728 H\n0.081202 0.296961 0.724272 H\n0.418798 0.796961 0.724272 H\n0.918798 0.703039 0.275728 H\n0.680168 0.024858 0.243396 H\n0.180168 0.475142 0.756604 H\n0.319832 0.975142 0.756604 H\n0.819832 0.524858 0.243396 H\n0.461918 0.050727 0.206349 H\n0.961918 0.449273 0.793651 H\n0.538082 0.949273 0.793651 H\n0.038082 0.550727 0.206349 H\n0.968920 0.224710 0.208764 H\n0.468920 0.275290 0.791236 H\n0.031080 0.775290 0.791236 H\n0.531080 0.724710 0.208764 H\n0.871173 0.287655 0.049406 H\n0.371173 0.212345 0.950594 H\n0.128827 0.712345 0.950594 H\n0.628827 0.787655 0.049406 H\n0.092039 0.297489 0.067582 H\n0.592040 0.202511 0.932418 H\n0.907960 0.702511 0.932418 H\n0.407961 0.797489 0.067582 H\n0.270233 0.488377 0.439358 N\n0.770233 0.011623 0.560642 N\n0.729767 0.511623 0.560642 N\n0.229767 0.988377 0.439358 N\n0.563848 0.080003 0.281842 N\n0.063848 0.419997 0.718158 N\n0.436152 0.919997 0.718158 N\n0.936152 0.580003 0.281842 N\n0.980895 0.227158 0.090444 N\n0.480895 0.272842 0.909556 N\n0.019105 0.772842 0.909556 N\n0.519105 0.727158 0.090444 N\n0.529598 0.774880 0.427160 F\n0.029598 0.725120 0.572840 F\n0.470402 0.225120 0.572840 F\n0.970402 0.274880 0.427160 F\n0.889508 0.915899 0.185696 F\n0.389508 0.584101 0.814304 F\n0.110492 0.084101 0.814304 F\n0.610492 0.415899 0.185696 F\n0.242145 0.981017 0.092912 F\n0.742145 0.518983 0.907088 F\n0.757855 0.018983 0.907088 F\n0.257855 0.481017 0.092912 F\n",
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"elements": [
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"volume": 536.2365936900186,
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"formula_full": "Ga4 H36 N12 F12",
"formula_reduced": "GaH9(NF)3",
"formula_anonymous": "AB3C3D9",
"energy": -331.3674508,
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"updated_at": "2021-11-28T01:35:46.834000Z",
"spacegroup": 14
},
{
"id": "mp-1518903",
"created_at": "2022-09-04T14:42:24.844722Z",
"structure_string": "Ba1 Sr1 Ce1 Bi1 O6\n1.0\n0.000000 -4.427645 -4.427645\n4.427645 -0.000000 -4.427645\n4.427645 -4.427645 0.000000\nBa Sr Ce Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Bi\n0.749405 0.250595 0.250595 O\n0.250595 0.749405 0.749405 O\n0.749405 0.250595 0.749405 O\n0.250595 0.749405 0.250595 O\n0.749405 0.749405 0.250595 O\n0.250595 0.250595 0.749405 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Ba-Bi-Ce-O-Sr",
"density": 6.409163105353094,
"density_atomic": 0.05760386530408089,
"volume": 173.59946155022274,
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"formula_full": "Ba1 Sr1 Ce1 Bi1 O6",
"formula_reduced": "BaSrCeBiO6",
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"energy": -71.26773786,
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"updated_at": "2021-11-28T01:35:45.927000Z",
"spacegroup": 216
},
{
"id": "mp-1093605",
"created_at": "2022-09-04T14:42:24.845793Z",
"structure_string": "Ta2 Os1 Ru1\n1.0\n-4.570747 5.341090 7.484688\n4.570747 -5.341090 7.484688\n4.570747 5.341090 -7.484688\nTa Os Ru\n2 1 1\ndirect\n0.000000 0.248550 0.248550 Ta\n0.000000 0.751450 0.751450 Ta\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Ru\n",
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"elements": [
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},
{
"id": "mp-1174204",
"created_at": "2022-09-04T14:42:24.847837Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n3.030484 0.000000 0.000000\n0.346300 5.110417 0.000000\n0.879487 0.601132 9.789497\nLi Mn Co O\n4 3 1 8\ndirect\n0.125679 0.375071 0.750599 Li\n0.874321 0.624929 0.249401 Li\n0.622863 0.873368 0.753346 Li\n0.377137 0.126632 0.246654 Li\n0.750647 0.249228 0.499840 Mn\n0.500000 0.500000 0.000000 Mn\n0.249353 0.750772 0.500160 Mn\n0.000000 0.000000 0.000000 Co\n0.567113 0.186047 0.888082 O\n0.332298 0.448205 0.385400 O\n0.082993 0.682085 0.882783 O\n0.832637 0.946939 0.384999 O\n0.667702 0.551795 0.614600 O\n0.432887 0.813953 0.111918 O\n0.167363 0.053061 0.615001 O\n0.917007 0.317915 0.117217 O\n",
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"formula_full": "Li4 Mn3 Co1 O8",
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{
"id": "mp-1028795",
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"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.654286 -2.865308 0.000000\n1.654286 2.865308 0.000000\n0.000000 0.000000 37.694788\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.000000 0.000000 0.332853 Te\n0.000000 0.000000 0.230769 Te\n0.000000 0.000000 0.469678 Mo\n0.000000 0.000000 0.093893 W\n0.333333 0.666667 0.281791 W\n0.333333 0.666667 0.657542 W\n0.000000 0.000000 0.702378 Se\n0.000000 0.000000 0.612698 Se\n0.333333 0.666667 0.053218 S\n0.333333 0.666667 0.429144 S\n0.333333 0.666667 0.134586 S\n0.333333 0.666667 0.510196 S\n",
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],
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"formula_full": "Te2 Mo1 W3 Se2 S4",
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{
"id": "mp-738663",
"created_at": "2022-09-04T14:42:24.892915Z",
"structure_string": "Sn8 H40 C16 N8 O36 F8\n1.0\n9.870514 0.000000 0.000000\n0.000000 10.224494 0.000000\n0.000000 0.975289 12.634709\nSn H C N O F\n8 40 16 8 36 8\ndirect\n0.644843 0.510925 0.609672 Sn\n0.144843 0.489075 0.890328 Sn\n0.355157 0.489075 0.390328 Sn\n0.855157 0.510925 0.109672 Sn\n0.814911 0.128443 0.994385 Sn\n0.314911 0.871557 0.505615 Sn\n0.185089 0.871557 0.005615 Sn\n0.685089 0.128443 0.494385 Sn\n0.960712 0.874712 0.713958 H\n0.460712 0.125288 0.786042 H\n0.039288 0.125288 0.286042 H\n0.539288 0.874712 0.213958 H\n0.897440 0.026928 0.728098 H\n0.397440 0.973072 0.771902 H\n0.102560 0.973072 0.271902 H\n0.602560 0.026928 0.228098 H\n0.913154 0.644965 0.705167 H\n0.413154 0.355035 0.794833 H\n0.086846 0.355035 0.294833 H\n0.586846 0.644965 0.205167 H\n0.066331 0.002738 0.736078 H\n0.566331 0.997262 0.763922 H\n0.933669 0.997262 0.263922 H\n0.433669 0.002738 0.236078 H\n0.890181 0.695781 0.819271 H\n0.390181 0.304219 0.680729 H\n0.109819 0.304219 0.180729 H\n0.609819 0.695781 0.319271 H\n0.964530 0.404167 0.607749 H\n0.464530 0.595833 0.892251 H\n0.035470 0.595833 0.392251 H\n0.535470 0.404167 0.107749 H\n0.101253 0.370303 0.535366 H\n0.601253 0.629697 0.964634 H\n0.898747 0.629697 0.464634 H\n0.398747 0.370303 0.035366 H\n0.976666 0.256278 0.557074 H\n0.476666 0.743722 0.942926 H\n0.023334 0.743722 0.442926 H\n0.523334 0.256278 0.057074 H\n0.081632 0.295670 0.657251 H\n0.581632 0.704330 0.842749 H\n0.918368 0.704330 0.342749 H\n0.418368 0.295670 0.157251 H\n0.983231 0.999931 0.617794 H\n0.483231 0.000069 0.882206 H\n0.016769 0.000069 0.382206 H\n0.516769 0.999931 0.117794 H\n0.682453 0.813194 0.496120 C\n0.182453 0.186806 0.003880 C\n0.317547 0.186806 0.503880 C\n0.817547 0.813194 0.996120 C\n0.754398 0.264827 0.765067 C\n0.254398 0.735173 0.734933 C\n0.245602 0.735173 0.234933 C\n0.745602 0.264827 0.265067 C\n0.660395 0.826555 0.617207 C\n0.160395 0.173445 0.882793 C\n0.339605 0.173445 0.382793 C\n0.839605 0.826555 0.117207 C\n0.723801 0.379479 0.835387 C\n0.223801 0.620521 0.664613 C\n0.276199 0.620521 0.164613 C\n0.776199 0.379479 0.335387 C\n0.031286 0.330488 0.589560 N\n0.531286 0.669512 0.910440 N\n0.968714 0.669512 0.410440 N\n0.468714 0.330488 0.089560 N\n0.977755 0.976164 0.698431 N\n0.477755 0.023836 0.801569 N\n0.022245 0.023836 0.301569 N\n0.522245 0.976164 0.198431 N\n0.780843 0.152221 0.811501 O\n0.280843 0.847779 0.688499 O\n0.219157 0.847779 0.188499 O\n0.719157 0.152221 0.311501 O\n0.707274 0.916726 0.437275 O\n0.207274 0.083274 0.062725 O\n0.292726 0.083274 0.562725 O\n0.792726 0.916726 0.937275 O\n0.626547 0.723731 0.674977 O\n0.126547 0.276269 0.825023 O\n0.373453 0.276269 0.325023 O\n0.873453 0.723731 0.174977 O\n0.691027 0.489840 0.788562 O\n0.191027 0.510160 0.711438 O\n0.308973 0.510160 0.211438 O\n0.808973 0.489840 0.288562 O\n0.753935 0.289995 0.666003 O\n0.253935 0.710005 0.833997 O\n0.246065 0.710005 0.333997 O\n0.746065 0.289995 0.166003 O\n0.735221 0.357141 0.934395 O\n0.235221 0.642859 0.565605 O\n0.264779 0.642859 0.065605 O\n0.764779 0.357141 0.434395 O\n0.673066 0.699428 0.463126 O\n0.173066 0.300572 0.036874 O\n0.326934 0.300572 0.536874 O\n0.826934 0.699428 0.963126 O\n0.674693 0.939399 0.649753 O\n0.174693 0.060601 0.850247 O\n0.325307 0.060601 0.350247 O\n0.825307 0.939399 0.149753 O\n0.947523 0.706268 0.755246 O\n0.447523 0.293732 0.744754 O\n0.052477 0.293732 0.244754 O\n0.552477 0.706268 0.255246 O\n0.857350 0.551834 0.602369 F\n0.357350 0.448166 0.897631 F\n0.142650 0.448166 0.397631 F\n0.642650 0.551834 0.102369 F\n0.604409 0.112750 0.009455 F\n0.104409 0.887250 0.490545 F\n0.395591 0.887250 0.990545 F\n0.895591 0.112750 0.509455 F\n",
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"formula_full": "Sn8 H40 C16 N8 O36 F8",
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