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{
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{
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{
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{
"id": "mp-560088",
"created_at": "2022-09-04T14:48:05.586173Z",
"structure_string": "Cs2 Li3 F5\n1.0\n2.067304 -10.206328 0.000000\n2.067304 10.206328 0.000000\n0.000000 0.000000 4.050390\nCs Li F\n2 3 5\ndirect\n0.731717 0.268283 0.000000 Cs\n0.381543 0.618457 0.500000 Cs\n0.576883 0.423117 0.000000 Li\n0.986110 0.013890 0.000000 Li\n0.122701 0.877299 0.500000 Li\n0.085188 0.914812 0.000000 F\n0.890113 0.109887 0.000000 F\n0.220045 0.779955 0.500000 F\n0.609393 0.390607 0.500000 F\n0.487038 0.512962 0.000000 F\n",
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"formula_full": "Cs2 Li3 F5",
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},
{
"id": "mp-1038118",
"created_at": "2022-09-04T14:48:05.586485Z",
"structure_string": "Ca1 Mg30 Sn1 O32\n1.0\n8.624612 0.000000 0.000000\n0.000000 8.624612 0.000000\n0.000000 0.000000 8.675413\nCa Mg Sn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257348 0.248776 Mg\n0.000000 0.257348 0.751224 Mg\n0.000000 0.742652 0.248776 Mg\n0.000000 0.742652 0.751224 Mg\n0.500000 0.250672 0.249921 Mg\n0.500000 0.250672 0.750079 Mg\n0.500000 0.749328 0.249921 Mg\n0.500000 0.749328 0.750079 Mg\n0.257348 0.000000 0.248776 Mg\n0.257348 0.000000 0.751224 Mg\n0.250672 0.500000 0.249921 Mg\n0.250672 0.500000 0.750079 Mg\n0.742652 0.000000 0.248776 Mg\n0.742652 0.000000 0.751224 Mg\n0.749328 0.500000 0.249921 Mg\n0.749328 0.500000 0.750079 Mg\n0.253211 0.253211 0.000000 Mg\n0.254313 0.254313 0.500000 Mg\n0.253211 0.746789 0.000000 Mg\n0.254313 0.745687 0.500000 Mg\n0.746789 0.253211 0.000000 Mg\n0.745687 0.254313 0.500000 Mg\n0.746789 0.746789 0.000000 Mg\n0.745687 0.745687 0.500000 Mg\n0.000000 0.000000 0.500000 Sn\n0.263811 0.000000 0.000000 O\n0.271561 0.000000 0.500000 O\n0.252722 0.500000 0.000000 O\n0.253741 0.500000 0.500000 O\n0.736189 0.000000 0.000000 O\n0.728439 0.000000 0.500000 O\n0.747278 0.500000 0.000000 O\n0.746259 0.500000 0.500000 O\n0.249633 0.249633 0.250104 O\n0.249633 0.249633 0.749896 O\n0.249633 0.750367 0.250104 O\n0.249633 0.750367 0.749896 O\n0.750367 0.249633 0.250104 O\n0.750367 0.249633 0.749896 O\n0.750367 0.750367 0.250104 O\n0.750367 0.750367 0.749896 O\n0.000000 0.000000 0.244185 O\n0.000000 0.000000 0.755815 O\n0.000000 0.500000 0.248433 O\n0.000000 0.500000 0.751567 O\n0.500000 0.000000 0.248433 O\n0.500000 0.000000 0.751567 O\n0.500000 0.500000 0.249520 O\n0.500000 0.500000 0.750480 O\n0.000000 0.263811 0.000000 O\n0.000000 0.271561 0.500000 O\n0.000000 0.736189 0.000000 O\n0.000000 0.728439 0.500000 O\n0.500000 0.252722 0.000000 O\n0.500000 0.253741 0.500000 O\n0.500000 0.747278 0.000000 O\n0.500000 0.746259 0.500000 O\n",
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"density": 3.602323006433816,
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"volume": 645.3113319699476,
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"formula_full": "Ca1 Mg30 Sn1 O32",
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"energy": -400.91621943,
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{
"id": "mp-567722",
"created_at": "2022-09-04T14:48:05.436561Z",
"structure_string": "Ca14 Nb2 Si4 N18\n1.0\n9.965075 0.000000 0.000000\n0.000000 6.065820 0.000000\n0.000000 0.310293 9.018949\nCa Nb Si N\n14 2 4 18\ndirect\n0.943102 0.430997 0.165650 Ca\n0.077448 0.249676 0.494870 Ca\n0.250000 0.090669 0.801208 Ca\n0.443102 0.569003 0.834350 Ca\n0.577448 0.750324 0.505130 Ca\n0.577897 0.069756 0.830878 Ca\n0.922103 0.069756 0.830878 Ca\n0.422103 0.930244 0.169122 Ca\n0.422552 0.249676 0.494870 Ca\n0.077897 0.930244 0.169122 Ca\n0.922552 0.750324 0.505130 Ca\n0.056898 0.569003 0.834350 Ca\n0.750000 0.909331 0.198792 Ca\n0.556898 0.430997 0.165650 Ca\n0.750000 0.279056 0.438125 Nb\n0.250000 0.720944 0.561875 Nb\n0.250000 0.323457 0.062100 Si\n0.750000 0.459004 0.722323 Si\n0.750000 0.676543 0.937900 Si\n0.250000 0.540996 0.277677 Si\n0.399439 0.232328 0.981806 N\n0.250000 0.246338 0.259052 N\n0.902015 0.114387 0.341840 N\n0.609407 0.366113 0.631072 N\n0.750000 0.557720 0.332660 N\n0.250000 0.619897 0.083744 N\n0.890593 0.366113 0.631072 N\n0.390593 0.633887 0.368928 N\n0.750000 0.380103 0.916256 N\n0.097985 0.885613 0.658160 N\n0.750000 0.753662 0.740948 N\n0.109407 0.633887 0.368928 N\n0.600561 0.767672 0.018194 N\n0.250000 0.442280 0.667340 N\n0.402015 0.885613 0.658160 N\n0.597985 0.114387 0.341840 N\n0.100561 0.232328 0.981806 N\n0.899439 0.767672 0.018194 N\n",
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"formula_full": "Ca14 Nb2 Si4 N18",
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"spacegroup": 11
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{
"id": "mp-769481",
"created_at": "2022-09-04T14:48:05.511067Z",
"structure_string": "Y16 Ga8 O36\n1.0\n10.671723 0.000000 0.000000\n0.000000 7.424849 0.000000\n0.000000 3.474183 10.874827\nY Ga O\n16 8 36\ndirect\n0.628645 0.906430 0.941413 Y\n0.871355 0.906430 0.441413 Y\n0.400984 0.773707 0.699862 Y\n0.884467 0.737408 0.780187 Y\n0.099016 0.773707 0.199862 Y\n0.115508 0.582693 0.592030 Y\n0.615533 0.737408 0.280187 Y\n0.615508 0.417307 0.907970 Y\n0.384492 0.582693 0.092030 Y\n0.384467 0.262592 0.719813 Y\n0.884492 0.417307 0.407970 Y\n0.900984 0.226293 0.800138 Y\n0.115533 0.262592 0.219813 Y\n0.599016 0.226293 0.300138 Y\n0.128645 0.093570 0.558587 Y\n0.371355 0.093570 0.058587 Y\n0.170981 0.945878 0.877690 Ga\n0.329019 0.945878 0.377690 Ga\n0.676104 0.586087 0.608687 Ga\n0.176104 0.413913 0.891313 Ga\n0.823896 0.586087 0.108687 Ga\n0.323896 0.413913 0.391313 Ga\n0.670981 0.054122 0.622310 Ga\n0.829019 0.054122 0.122310 Ga\n0.001327 0.937013 0.856720 O\n0.255162 0.979785 0.728701 O\n0.003030 0.833978 0.608293 O\n0.738573 0.822337 0.613417 O\n0.494003 0.687514 0.894726 O\n0.498673 0.937013 0.356720 O\n0.244838 0.979785 0.228701 O\n0.761215 0.620640 0.953068 O\n0.265999 0.809611 0.527623 O\n0.267171 0.535473 0.751507 O\n0.496970 0.833978 0.108293 O\n0.761427 0.822337 0.113417 O\n0.018481 0.475292 0.824599 O\n0.005997 0.687514 0.394726 O\n0.518481 0.524708 0.675401 O\n0.738785 0.620640 0.453068 O\n0.767171 0.464527 0.748493 O\n0.234001 0.809611 0.027623 O\n0.765999 0.190389 0.972377 O\n0.232829 0.535473 0.251507 O\n0.261215 0.379360 0.546932 O\n0.481519 0.475292 0.324599 O\n0.994003 0.312486 0.605274 O\n0.981519 0.524708 0.175401 O\n0.238573 0.177663 0.886583 O\n0.503030 0.166022 0.891707 O\n0.732829 0.464527 0.248493 O\n0.734001 0.190389 0.472377 O\n0.238785 0.379360 0.046932 O\n0.755162 0.020215 0.771299 O\n0.501327 0.062987 0.643280 O\n0.505997 0.312486 0.105274 O\n0.261427 0.177663 0.386583 O\n0.996970 0.166022 0.391707 O\n0.744838 0.020215 0.271299 O\n0.998673 0.062987 0.143280 O\n",
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"formula_full": "Y16 Ga8 O36",
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"energy": -510.44550574,
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{
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"created_at": "2022-09-04T14:47:57.605724Z",
"structure_string": "Nb2 Se4 Br4\n1.0\n6.818329 0.000000 0.000000\n3.404995 5.919679 0.000000\n2.896828 1.689579 7.176300\nNb Se Br\n2 4 4\ndirect\n0.874562 0.252059 0.999825 Nb\n0.125438 0.747941 0.000175 Nb\n0.745294 0.036096 0.875038 Se\n0.254706 0.963904 0.124962 Se\n0.076766 0.086992 0.693640 Se\n0.923234 0.913008 0.306360 Se\n0.575799 0.643735 0.784916 Br\n0.424201 0.356265 0.215084 Br\n0.839873 0.522214 0.214405 Br\n0.160127 0.477786 0.785595 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.7082303699938794,
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"volume": 289.6521098138008,
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"formula_full": "Nb2 Se4 Br4",
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{
"id": "mp-1235117",
"created_at": "2022-09-04T14:48:05.571314Z",
"structure_string": "Li1 P4 Br12 O4\n1.0\n6.684284 -0.277425 -0.073755\n-0.446266 10.103718 -0.125553\n-0.126832 -0.126464 10.750304\nLi P Br O\n1 4 12 4\ndirect\n0.086622 0.050745 0.047812 Li\n0.390176 0.314848 0.244987 P\n0.614062 0.691750 0.745476 P\n0.899984 0.187843 0.744721 P\n0.110463 0.813424 0.245162 P\n0.806371 0.655693 0.586883 Br\n0.881911 0.990799 0.234851 Br\n0.299221 0.835927 0.431106 Br\n0.716325 0.152823 0.912981 Br\n0.200606 0.351696 0.403572 Br\n0.803911 0.662570 0.910737 Br\n0.383237 0.523292 0.742162 Br\n0.703071 0.127259 0.585510 Br\n0.115347 0.033761 0.760566 Br\n0.189499 0.335149 0.077280 Br\n0.305520 0.862023 0.048157 Br\n0.612746 0.485488 0.240268 Br\n0.531778 0.822635 0.744097 O\n0.998308 0.323967 0.740835 O\n0.472216 0.183904 0.242923 O\n0.993209 0.681902 0.235061 O\n",
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"formula_full": "Li1 P4 Br12 O4",
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{
"id": "mp-1028991",
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