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{
"id": "mp-1190225",
"created_at": "2022-09-04T14:48:06.806602Z",
"structure_string": "Y6 Ge6 Pd6\n1.0\n-2.207714 3.828535 10.584877\n2.207714 -3.828535 10.584877\n2.207714 3.828535 -10.584877\nY Ge Pd\n6 6 6\ndirect\n0.533938 0.000000 0.533938 Y\n0.202042 0.666483 0.535559 Y\n0.869077 0.333517 0.535559 Y\n0.951653 0.500000 0.451653 Y\n0.289803 0.832654 0.457148 Y\n0.624494 0.167346 0.457148 Y\n0.088904 0.934969 0.153935 Ge\n0.218966 0.065031 0.153935 Ge\n0.603222 0.765252 0.837971 Ge\n0.072719 0.234748 0.837971 Ge\n0.749469 0.593879 0.155590 Ge\n0.561711 0.406121 0.155590 Ge\n0.721964 0.895835 0.826128 Pd\n0.930293 0.104165 0.826128 Pd\n0.899929 0.732914 0.167014 Pd\n0.434100 0.267086 0.167014 Pd\n0.395134 0.571925 0.823209 Pd\n0.251284 0.428075 0.823209 Pd\n",
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{
"id": "mp-1185355",
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},
{
"id": "mp-1040125",
"created_at": "2022-09-04T14:48:06.938449Z",
"structure_string": "Li1 Mg30 B1 O31\n1.0\n8.439522 0.000000 0.000000\n0.000000 8.550272 0.000000\n0.000000 0.000000 8.600134\nLi Mg B O\n1 30 1 31\ndirect\n0.000000 0.008910 0.000000 Li\n0.000000 0.998883 0.500000 Mg\n0.500000 0.997446 0.500000 Mg\n0.000000 0.497612 0.000000 Mg\n0.500000 0.495295 0.000000 Mg\n0.000000 0.500843 0.500000 Mg\n0.500000 0.501585 0.500000 Mg\n0.256075 0.999588 0.253042 Mg\n0.743925 0.999588 0.253042 Mg\n0.256075 0.999588 0.746958 Mg\n0.743925 0.999588 0.746958 Mg\n0.249642 0.499584 0.249638 Mg\n0.750358 0.499584 0.249638 Mg\n0.249642 0.499584 0.750362 Mg\n0.750358 0.499584 0.750362 Mg\n0.264298 0.748409 0.000000 Mg\n0.735702 0.748409 0.000000 Mg\n0.250141 0.749792 0.500000 Mg\n0.749859 0.749792 0.500000 Mg\n0.244987 0.250795 0.000000 Mg\n0.755013 0.250795 0.000000 Mg\n0.247860 0.249518 0.500000 Mg\n0.752140 0.249518 0.500000 Mg\n0.000000 0.755068 0.245600 Mg\n0.500000 0.753823 0.244271 Mg\n0.000000 0.755068 0.754400 Mg\n0.500000 0.753823 0.755729 Mg\n0.000000 0.245201 0.248348 Mg\n0.500000 0.247820 0.261212 Mg\n0.000000 0.245201 0.751652 Mg\n0.500000 0.247820 0.738788 Mg\n0.500000 0.061771 0.000000 B\n0.500000 0.724536 0.000000 O\n0.000000 0.749678 0.500000 O\n0.500000 0.746420 0.500000 O\n0.000000 0.245522 0.000000 O\n0.500000 0.233492 0.000000 O\n0.000000 0.249989 0.500000 O\n0.500000 0.253559 0.500000 O\n0.251368 0.751621 0.247627 O\n0.748632 0.751621 0.247627 O\n0.251368 0.751621 0.752373 O\n0.748632 0.751621 0.752373 O\n0.250268 0.247497 0.247418 O\n0.749732 0.247497 0.247418 O\n0.250268 0.247497 0.752582 O\n0.749732 0.247497 0.752582 O\n0.337520 0.007129 0.000000 O\n0.662480 0.007129 0.000000 O\n0.246703 0.999876 0.500000 O\n0.753297 0.999876 0.500000 O\n0.250601 0.492530 0.000000 O\n0.749399 0.492530 0.000000 O\n0.249312 0.499503 0.500000 O\n0.750688 0.499503 0.500000 O\n0.000000 0.000303 0.246178 O\n0.500000 0.003383 0.267983 O\n0.000000 0.000303 0.753822 O\n0.500000 0.003383 0.732017 O\n0.000000 0.499048 0.249335 O\n0.500000 0.493451 0.249426 O\n0.000000 0.499048 0.750665 O\n0.500000 0.493451 0.750574 O\n",
"nsites": 63,
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"elements": [
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"B",
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],
"chemical_system": "B-Li-Mg-O",
"density": 3.3256495838618334,
"density_atomic": 0.1015167138703812,
"volume": 620.5874638578215,
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"formula_full": "Li1 Mg30 B1 O31",
"formula_reduced": "LiMg30BO31",
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"updated_at": "2021-11-28T01:38:31.563000Z",
"spacegroup": 25
},
{
"id": "mp-4587",
"created_at": "2022-09-04T14:48:09.124705Z",
"structure_string": "Dy1 Ni1 C2\n1.0\n2.258218 -3.002196 0.000000\n2.258218 3.002196 0.000000\n0.000000 0.000000 3.594192\nDy Ni C\n1 1 2\ndirect\n0.997879 0.002121 0.000000 Dy\n0.386394 0.613606 0.500000 Ni\n0.545800 0.150073 0.500000 C\n0.849927 0.454200 0.500000 C\n",
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"C"
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"density": 8.355252911491734,
"density_atomic": 0.08207744252922965,
"volume": 48.734461951290804,
"volume_molar": 7.337144743338437,
"formula_full": "Dy1 Ni1 C2",
"formula_reduced": "DyNiC2",
"formula_anonymous": "ABC2",
"energy": -30.18821614,
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"updated_at": "2021-11-28T01:38:28.232000Z",
"spacegroup": 38
},
{
"id": "mp-849464",
"created_at": "2022-09-04T14:48:10.076347Z",
"structure_string": "Li3 Mn5 Cu2 O12\n1.0\n5.173515 0.123678 -0.087899\n2.314614 4.628512 0.087899\n-0.575550 0.906906 9.694887\nLi Mn Cu O\n3 5 2 12\ndirect\n0.323465 0.860479 0.986340 Li\n0.860479 0.323465 0.513660 Li\n0.918464 0.918464 0.750000 Li\n0.075261 0.075261 0.250000 Mn\n0.410456 0.410456 0.250000 Mn\n0.582510 0.582510 0.750000 Mn\n0.503701 0.997835 0.507054 Mn\n0.997835 0.503701 0.992946 Mn\n0.264026 0.264026 0.750000 Cu\n0.749161 0.749161 0.250000 Cu\n0.167780 0.313978 0.382548 O\n0.068897 0.743208 0.138571 O\n0.313978 0.167780 0.117452 O\n0.287282 0.553460 0.856974 O\n0.255707 0.962819 0.644696 O\n0.553460 0.287282 0.643026 O\n0.431981 0.737328 0.349680 O\n0.743208 0.068897 0.361429 O\n0.737328 0.431981 0.150320 O\n0.656732 0.809450 0.882217 O\n0.962819 0.255707 0.855304 O\n0.809450 0.656732 0.617783 O\n",
"nsites": 22,
"nelements": 4,
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],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.465621480733016,
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"volume": 228.5379616635536,
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"formula_full": "Li3 Mn5 Cu2 O12",
"formula_reduced": "Li3Mn5(CuO6)2",
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"updated_at": "2021-11-28T01:38:26.902000Z",
"spacegroup": 5
},
{
"id": "mp-1198114",
"created_at": "2022-09-04T14:48:11.720888Z",
"structure_string": "Rb4 Sb12 Se20\n1.0\n4.125988 0.000000 0.000000\n0.000000 12.329920 0.000000\n0.000000 0.000000 22.545991\nRb Sb Se\n4 12 20\ndirect\n0.250000 0.650617 0.589659 Rb\n0.250000 0.849383 0.089659 Rb\n0.750000 0.349383 0.410341 Rb\n0.750000 0.150617 0.910341 Rb\n0.250000 0.949694 0.694405 Sb\n0.250000 0.550306 0.194405 Sb\n0.750000 0.050306 0.305595 Sb\n0.750000 0.449694 0.805595 Sb\n0.750000 0.806003 0.832040 Sb\n0.750000 0.693997 0.332040 Sb\n0.250000 0.193997 0.167960 Sb\n0.250000 0.306003 0.667960 Sb\n0.750000 0.108511 0.560782 Sb\n0.750000 0.391489 0.060782 Sb\n0.250000 0.891489 0.439218 Sb\n0.250000 0.608511 0.939218 Sb\n0.750000 0.797603 0.698516 Se\n0.750000 0.702397 0.198516 Se\n0.250000 0.202397 0.301484 Se\n0.250000 0.297603 0.801484 Se\n0.750000 0.132023 0.682511 Se\n0.750000 0.367977 0.182511 Se\n0.250000 0.867977 0.317489 Se\n0.250000 0.632023 0.817489 Se\n0.250000 0.961424 0.827646 Se\n0.250000 0.538576 0.327646 Se\n0.750000 0.038576 0.172354 Se\n0.750000 0.461424 0.672354 Se\n0.750000 0.775368 0.954802 Se\n0.750000 0.724632 0.454802 Se\n0.250000 0.224632 0.045198 Se\n0.250000 0.275368 0.545198 Se\n0.250000 0.943648 0.571362 Se\n0.250000 0.556352 0.071362 Se\n0.750000 0.056352 0.428638 Se\n0.750000 0.443648 0.928638 Se\n",
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"formula_full": "Rb4 Sb12 Se20",
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{
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"structure_string": "Y1 Mg1\n1.0\n3.802465 0.000000 0.000000\n0.000000 3.802465 0.000000\n0.000000 0.000000 3.802465\nY Mg\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Mg\n",
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{
"id": "mp-28842",
"created_at": "2022-09-04T14:48:11.725493Z",
"structure_string": "Si12 P4 H36\n1.0\n13.157292 0.000000 0.000000\n0.000000 6.360305 0.000000\n0.000000 0.906698 10.113593\nSi P H\n12 4 36\ndirect\n0.887240 0.900271 0.332295 Si\n0.387240 0.099729 0.167705 Si\n0.112760 0.099729 0.667705 Si\n0.612760 0.900271 0.832295 Si\n0.785435 0.285093 0.124074 Si\n0.285435 0.714907 0.375926 Si\n0.214565 0.714907 0.875926 Si\n0.714565 0.285093 0.624074 Si\n0.037628 0.292916 0.200202 Si\n0.537628 0.707084 0.299798 Si\n0.962372 0.707084 0.799798 Si\n0.462372 0.292916 0.700202 Si\n0.886432 0.257366 0.305417 P\n0.386432 0.742634 0.194583 P\n0.113568 0.742634 0.694583 P\n0.613568 0.257366 0.805417 P\n0.975439 0.829635 0.417736 H\n0.475439 0.170365 0.082264 H\n0.024561 0.170365 0.582264 H\n0.524561 0.829635 0.917736 H\n0.790845 0.829125 0.399825 H\n0.290845 0.170875 0.100175 H\n0.209155 0.170875 0.600175 H\n0.709155 0.829125 0.899825 H\n0.895139 0.803175 0.203929 H\n0.395139 0.196825 0.296071 H\n0.104861 0.196825 0.796071 H\n0.604861 0.803175 0.703929 H\n0.682695 0.204624 0.165757 H\n0.182695 0.795376 0.334243 H\n0.317305 0.795376 0.834243 H\n0.817305 0.204624 0.665757 H\n0.450932 0.150946 0.591435 H\n0.950932 0.849054 0.908565 H\n0.549068 0.849054 0.408565 H\n0.049068 0.150946 0.091435 H\n0.380356 0.244347 0.799962 H\n0.880356 0.755653 0.700038 H\n0.619644 0.755653 0.200038 H\n0.119644 0.244347 0.299962 H\n0.451326 0.516838 0.643912 H\n0.951326 0.483162 0.856088 H\n0.548674 0.483162 0.356088 H\n0.048674 0.516838 0.143912 H\n0.675520 0.161795 0.516143 H\n0.175520 0.838205 0.983857 H\n0.324480 0.838205 0.483857 H\n0.824480 0.161795 0.016143 H\n0.722383 0.512622 0.574709 H\n0.222383 0.487378 0.925291 H\n0.277617 0.487378 0.425291 H\n0.777617 0.512622 0.074709 H\n",
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"volume": 846.3498618645546,
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{
"id": "mp-1195052",
"created_at": "2022-09-04T14:48:06.825755Z",
"structure_string": "Ca2 Np2 H18 O18\n1.0\n6.521639 0.000000 0.000000\n1.787460 7.901020 0.000000\n3.040741 0.695971 7.937176\nCa Np H O\n2 2 18 18\ndirect\n0.177984 0.286495 0.871660 Ca\n0.822016 0.713505 0.128340 Ca\n0.500000 0.500000 0.000000 Np\n0.500000 0.500000 0.500000 Np\n0.791716 0.558161 0.665138 H\n0.208284 0.441839 0.334862 H\n0.924908 0.286506 0.236505 H\n0.075092 0.713494 0.763495 H\n0.105350 0.124300 0.243643 H\n0.894650 0.875700 0.756357 H\n0.067658 0.155237 0.598378 H\n0.932342 0.844763 0.401622 H\n0.827328 0.227143 0.725813 H\n0.172672 0.772857 0.274187 H\n0.176068 0.929858 0.845763 H\n0.823932 0.070142 0.154237 H\n0.355567 0.903170 0.936972 H\n0.644433 0.096830 0.063028 H\n0.663639 0.041283 0.593475 H\n0.336361 0.958717 0.406525 H\n0.646759 0.847221 0.640187 H\n0.353241 0.152779 0.359813 H\n0.484697 0.725358 0.050254 O\n0.515303 0.274642 0.949746 O\n0.801161 0.455014 0.994432 O\n0.198839 0.544986 0.005568 O\n0.795974 0.461753 0.342001 O\n0.204026 0.538247 0.657999 O\n0.525933 0.272546 0.601144 O\n0.474067 0.727454 0.398856 O\n0.628371 0.580918 0.703375 O\n0.371629 0.419082 0.296625 O\n0.015527 0.186438 0.172995 O\n0.984473 0.813562 0.827005 O\n0.987464 0.213456 0.703600 O\n0.012536 0.786544 0.296400 O\n0.285141 0.986170 0.864700 O\n0.714859 0.013830 0.135300 O\n0.754066 0.925671 0.594223 O\n0.245934 0.074329 0.405777 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:48:07.341990Z",
"structure_string": "Cr3 Fe2 Sb3 O16\n1.0\n3.036085 5.241700 0.000000\n-3.036085 5.241700 0.000000\n0.000000 0.033526 9.166372\nCr Fe Sb O\n3 2 3 16\ndirect\n0.167818 0.664918 0.210065 Cr\n0.664918 0.167818 0.210065 Cr\n0.829642 0.829642 0.710171 Cr\n0.342753 0.342753 0.489554 Fe\n0.673558 0.673558 0.995903 Fe\n0.167379 0.167379 0.210733 Sb\n0.333690 0.829640 0.712339 Sb\n0.829640 0.333690 0.712339 Sb\n0.169906 0.669020 0.601266 O\n0.474167 0.474167 0.325247 O\n0.332459 0.332459 0.098165 O\n0.999597 0.999597 0.315042 O\n0.997872 0.997872 0.820909 O\n0.669020 0.169906 0.601266 O\n0.049351 0.482321 0.337319 O\n0.482321 0.049351 0.337319 O\n0.835047 0.835047 0.112601 O\n0.165013 0.165013 0.599693 O\n0.518949 0.953683 0.836863 O\n0.953683 0.518949 0.836863 O\n0.664237 0.664237 0.593744 O\n0.331149 0.828809 0.103210 O\n0.516911 0.516911 0.841546 O\n0.828809 0.331149 0.103210 O\n",
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]
}