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{
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{
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{
"id": "mp-1523038",
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{
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"structure_string": "Na1 Li1 Mg30 O31\n1.0\n8.526902 0.000000 0.000000\n0.000000 8.534571 0.000000\n0.000000 0.000000 8.578837\nNa Li Mg O\n1 1 30 31\ndirect\n0.002712 0.500000 0.000000 Na\n0.022585 0.000000 0.000000 Li\n0.003768 0.000000 0.500000 Mg\n0.001405 0.500000 0.500000 Mg\n0.479627 0.000000 0.000000 Mg\n0.498393 0.500000 0.000000 Mg\n0.497207 0.000000 0.500000 Mg\n0.498636 0.500000 0.500000 Mg\n0.999385 0.752392 0.754612 Mg\n0.999385 0.247608 0.754612 Mg\n0.999385 0.752392 0.245388 Mg\n0.999385 0.247608 0.245388 Mg\n0.500225 0.750309 0.751342 Mg\n0.500225 0.249691 0.751342 Mg\n0.500225 0.750309 0.248658 Mg\n0.500225 0.249691 0.248658 Mg\n0.755760 0.729353 0.000000 Mg\n0.755760 0.270647 0.000000 Mg\n0.751483 0.747060 0.500000 Mg\n0.751483 0.252940 0.500000 Mg\n0.241591 0.750685 0.000000 Mg\n0.241591 0.249315 0.000000 Mg\n0.248424 0.749157 0.500000 Mg\n0.248424 0.250843 0.500000 Mg\n0.754723 0.000000 0.730351 Mg\n0.752290 0.500000 0.748566 Mg\n0.754723 0.000000 0.269649 Mg\n0.752290 0.500000 0.251434 Mg\n0.242887 0.000000 0.752497 Mg\n0.247329 0.500000 0.751493 Mg\n0.242887 0.000000 0.247503 Mg\n0.247329 0.500000 0.248507 Mg\n0.735945 0.500000 0.000000 O\n0.746644 0.000000 0.500000 O\n0.746564 0.500000 0.500000 O\n0.250896 0.000000 0.000000 O\n0.263859 0.500000 0.000000 O\n0.253056 0.000000 0.500000 O\n0.253010 0.500000 0.500000 O\n0.749519 0.754997 0.754464 O\n0.749519 0.245003 0.754464 O\n0.749519 0.754997 0.245536 O\n0.749519 0.245003 0.245536 O\n0.250525 0.751311 0.751669 O\n0.250525 0.248689 0.751669 O\n0.250525 0.751311 0.248331 O\n0.250525 0.248689 0.248331 O\n0.991736 0.766338 0.000000 O\n0.991736 0.233662 0.000000 O\n0.998636 0.752079 0.500000 O\n0.998636 0.247921 0.500000 O\n0.508913 0.759375 0.000000 O\n0.508913 0.240625 0.000000 O\n0.501340 0.751971 0.500000 O\n0.501340 0.248029 0.500000 O\n0.996013 0.000000 0.742221 O\n0.998251 0.500000 0.737429 O\n0.996013 0.000000 0.257779 O\n0.998251 0.500000 0.262571 O\n0.507511 0.000000 0.755591 O\n0.501648 0.500000 0.748714 O\n0.507511 0.000000 0.244409 O\n0.501648 0.500000 0.251286 O\n",
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{
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"structure_string": "Na4 Ca8 Si4 O16 F4\n1.0\n7.641722 0.000000 0.000000\n0.435594 7.829778 0.000000\n0.380988 0.279699 8.083972\nNa Ca Si O F\n4 8 4 16 4\ndirect\n0.563788 0.479534 0.215873 Na\n0.463331 0.005915 0.996040 Na\n0.924827 0.518602 0.485431 Na\n0.991416 0.988079 0.942658 Na\n0.896016 0.592636 0.941933 Ca\n0.278411 0.466195 0.522847 Ca\n0.031695 0.982902 0.512893 Ca\n0.694423 0.266229 0.704043 Ca\n0.218166 0.767547 0.228127 Ca\n0.503407 0.041252 0.400217 Ca\n0.372186 0.570506 0.879516 Ca\n0.877442 0.220545 0.230730 Ca\n0.683916 0.772645 0.676608 Si\n0.177259 0.271647 0.825501 Si\n0.756410 0.768964 0.270172 Si\n0.261605 0.266317 0.197709 Si\n0.389429 0.269996 0.773900 O\n0.148314 0.217791 0.025481 O\n0.059436 0.154336 0.722625 O\n0.114210 0.475083 0.785396 O\n0.767679 0.137004 0.474986 O\n0.660174 0.582709 0.757382 O\n0.749899 0.772461 0.482735 O\n0.793592 0.875178 0.799966 O\n0.118383 0.334102 0.350668 O\n0.232586 0.048813 0.285849 O\n0.292179 0.487937 0.128272 O\n0.158359 0.716565 0.488732 O\n0.481748 0.219706 0.184155 O\n0.893415 0.908690 0.199834 O\n0.831169 0.577957 0.218360 O\n0.552724 0.806011 0.219985 O\n0.231536 0.815094 0.944727 F\n0.559905 0.424996 0.483711 F\n0.483997 0.872209 0.672733 F\n0.786968 0.323848 0.970204 F\n",
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{
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"structure_string": "Li8 Cu4 P4 O16\n1.0\n5.428599 0.000000 0.000000\n-0.036432 6.187941 0.000000\n-0.005416 -0.005815 10.088054\nLi Cu P O\n8 4 4 16\ndirect\n0.152285 0.000497 0.747006 Li\n0.156026 0.000775 0.245757 Li\n0.329062 0.754368 0.494990 Li\n0.326380 0.752736 0.998467 Li\n0.672630 0.745913 0.244957 Li\n0.846226 0.499984 0.997407 Li\n0.846238 0.499208 0.494827 Li\n0.674911 0.253772 0.244710 Li\n0.659635 0.744678 0.753231 Cu\n0.659052 0.256248 0.749430 Cu\n0.340431 0.242808 0.496219 Cu\n0.332128 0.243952 0.999147 Cu\n0.828202 0.995822 0.006151 P\n0.829906 0.995327 0.492320 P\n0.171743 0.504919 0.249504 P\n0.170909 0.505243 0.748171 P\n0.839603 0.999736 0.647651 O\n0.099935 0.986407 0.438924 O\n0.828103 0.998691 0.159858 O\n0.095416 0.986319 0.948537 O\n0.683357 0.792028 0.443157 O\n0.680541 0.790786 0.958320 O\n0.312395 0.708534 0.195241 O\n0.303862 0.711146 0.691526 O\n0.165152 0.513154 0.902532 O\n0.905695 0.501944 0.688484 O\n0.170978 0.511821 0.404641 O\n0.900645 0.501470 0.197653 O\n0.299004 0.290699 0.702680 O\n0.311638 0.294576 0.205482 O\n0.704712 0.206856 0.439532 O\n0.703200 0.209584 0.956082 O\n",
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"formula_full": "Li8 Cu4 P4 O16",
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{
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{
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"structure_string": "Cd1 In3 Te4 As1\n1.0\n0.011248 -0.016194 -6.397863\n6.426990 -3.185097 -3.218187\n-3.196055 -6.305244 3.188214\nCd In Te As\n1 3 4 1\ndirect\n0.001603 0.008861 0.004625 Cd\n0.581542 0.206734 0.387281 In\n0.209491 0.395990 0.815731 In\n0.811402 0.590215 0.193764 In\n0.355563 0.703856 0.878437 Te\n0.973799 0.894442 0.323859 Te\n0.537836 0.081292 0.689994 Te\n0.730701 0.520410 0.508273 Te\n0.148063 0.298201 0.098035 As\n",
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"elements": [
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],
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"density": 5.337761037467043,
"density_atomic": 0.027759206930679056,
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"volume_molar": 21.694210411121002,
"formula_full": "Cd1 In3 Te4 As1",
"formula_reduced": "CdIn3Te4As",
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"updated_at": "2021-11-28T01:35:04.140000Z",
"spacegroup": 1
},
{
"id": "mp-1280464",
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"structure_string": "Co2 H2 O4\n1.0\n-2.867355 -0.022981 0.937745\n1.547816 -2.537685 -0.037399\n4.162385 2.677738 8.079184\nCo H O\n2 2 4\ndirect\n0.000042 0.499957 0.499971 Co\n0.999957 0.000036 0.000028 Co\n0.507609 0.245128 0.777562 H\n0.492379 0.754895 0.222468 H\n0.391558 0.203120 0.598883 O\n0.420856 0.718686 0.114628 O\n0.579056 0.281378 0.885398 O\n0.608543 0.796800 0.401064 O\n",
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"density": 4.20674361677193,
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"volume": 72.58338884237341,
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"formula_full": "Co2 H2 O4",
"formula_reduced": "CoHO2",
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"energy": -50.47809778,
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"spacegroup": 166
},
{
"id": "mp-1194046",
"created_at": "2022-09-04T14:40:41.180667Z",
"structure_string": "Cu1 H6 Pb4 S2 O14\n1.0\n5.874263 -0.029253 -0.762219\n-1.960945 7.259952 -3.074144\n0.048174 -0.040437 8.120072\nCu H Pb S O\n1 6 4 2 14\ndirect\n0.000000 0.000000 0.000000 Cu\n0.843045 0.657320 0.803591 H\n0.156955 0.342680 0.196409 H\n0.780902 0.083201 0.248684 H\n0.219098 0.916799 0.751316 H\n0.819297 0.419186 0.445951 H\n0.180703 0.580814 0.554049 H\n0.632336 0.744993 0.511643 Pb\n0.367664 0.255007 0.488357 Pb\n0.440610 0.729970 0.953780 Pb\n0.559390 0.270030 0.046220 Pb\n0.939179 0.264564 0.720999 S\n0.060821 0.735436 0.279001 S\n0.789229 0.768059 0.813535 O\n0.210771 0.231941 0.186465 O\n0.725435 0.044856 0.117035 O\n0.274565 0.955144 0.882965 O\n0.672901 0.436194 0.393366 O\n0.327099 0.563806 0.606634 O\n0.195562 0.318110 0.807710 O\n0.804438 0.681890 0.192290 O\n0.837519 0.426444 0.781686 O\n0.162481 0.573556 0.218314 O\n0.914195 0.188608 0.516445 O\n0.085805 0.811392 0.483555 O\n0.804952 0.120037 0.770548 O\n0.195048 0.879963 0.229452 O\n",
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],
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"density": 5.705755482188276,
"density_atomic": 0.0781905921435408,
"volume": 345.31008475334113,
"volume_molar": 7.701873837896853,
"formula_full": "Cu1 H6 Pb4 S2 O14",
"formula_reduced": "CuH6Pb4(SO7)2",
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"energy": -159.1748086,
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"updated_at": "2021-11-28T01:35:07.821000Z",
"spacegroup": 2
},
{
"id": "mp-1199215",
"created_at": "2022-09-04T14:40:41.152254Z",
"structure_string": "Li2 Sm2 P8 O24\n1.0\n3.569289 8.286944 0.000000\n-3.569289 8.286944 0.000000\n0.000000 5.804763 7.914304\nLi Sm P O\n2 2 8 24\ndirect\n0.797445 0.202555 0.750000 Li\n0.202555 0.797445 0.250000 Li\n0.700555 0.299445 0.250000 Sm\n0.299445 0.700555 0.750000 Sm\n0.192702 0.083491 0.337947 P\n0.916509 0.807298 0.162053 P\n0.807298 0.916509 0.662053 P\n0.083491 0.192702 0.837947 P\n0.803167 0.492386 0.402549 P\n0.507614 0.196833 0.097451 P\n0.196833 0.507614 0.597451 P\n0.492386 0.803167 0.902549 P\n0.330065 0.897169 0.453977 O\n0.102831 0.669935 0.046023 O\n0.669935 0.102831 0.546023 O\n0.897169 0.330065 0.953977 O\n0.037844 0.280439 0.414784 O\n0.719561 0.962156 0.085216 O\n0.962156 0.719561 0.585216 O\n0.280439 0.037844 0.914784 O\n0.666243 0.481286 0.582746 O\n0.518714 0.333757 0.917254 O\n0.333757 0.518714 0.417254 O\n0.481286 0.666243 0.082746 O\n0.743818 0.512865 0.274607 O\n0.487135 0.256182 0.225393 O\n0.256182 0.487135 0.725393 O\n0.512865 0.743818 0.774607 O\n0.070017 0.062429 0.296720 O\n0.937571 0.929983 0.203280 O\n0.929983 0.937571 0.703280 O\n0.062429 0.070017 0.796720 O\n0.328290 0.160302 0.157076 O\n0.839698 0.671710 0.342924 O\n0.671710 0.839698 0.842924 O\n0.160302 0.328290 0.657076 O\n",
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"elements": [
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],
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"volume": 468.1864510650738,
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"formula_full": "Li2 Sm2 P8 O24",
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"updated_at": "2021-11-28T01:35:07.082000Z",
"spacegroup": 15
}
]
}