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{
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{
"id": "mp-1372361",
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"structure_string": "Ca4 Ni8 O16\n1.0\n3.028288 0.000000 0.000000\n0.000000 8.991117 0.000000\n0.000000 0.000000 10.565715\nCa Ni O\n4 8 16\ndirect\n0.250000 0.242618 0.339963 Ca\n0.750000 0.757382 0.660037 Ca\n0.250000 0.742618 0.160037 Ca\n0.750000 0.257382 0.839963 Ca\n0.750000 0.416414 0.099976 Ni\n0.250000 0.083586 0.599976 Ni\n0.750000 0.916414 0.400024 Ni\n0.250000 0.583586 0.900024 Ni\n0.250000 0.561346 0.387772 Ni\n0.750000 0.438654 0.612228 Ni\n0.250000 0.061346 0.112228 Ni\n0.750000 0.938654 0.887772 Ni\n0.750000 0.918797 0.074919 O\n0.250000 0.081203 0.925081 O\n0.750000 0.418797 0.425081 O\n0.250000 0.581203 0.574919 O\n0.750000 0.026562 0.713210 O\n0.250000 0.973438 0.286790 O\n0.750000 0.526562 0.786790 O\n0.250000 0.473438 0.213210 O\n0.750000 0.616231 0.023017 O\n0.250000 0.383769 0.976983 O\n0.750000 0.116231 0.476983 O\n0.250000 0.883769 0.523017 O\n0.250000 0.793239 0.840062 O\n0.750000 0.206761 0.159938 O\n0.750000 0.706761 0.340062 O\n0.250000 0.293239 0.659938 O\n",
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{
"id": "mp-570577",
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"structure_string": "Sr8 Al8 Si32 N56\n1.0\n4.972495 0.000000 0.000000\n0.000000 11.811345 0.000000\n0.000000 0.000000 21.278130\nSr Al Si N\n8 8 32 56\ndirect\n0.935986 0.226761 0.010512 Sr\n0.435986 0.273239 0.510512 Sr\n0.466761 0.150328 0.797795 Sr\n0.466761 0.650328 0.702205 Sr\n0.435986 0.773239 0.989488 Sr\n0.935986 0.726761 0.489488 Sr\n0.966761 0.349672 0.297795 Sr\n0.966761 0.849672 0.202205 Sr\n0.229874 0.659956 0.848293 Al\n0.729874 0.340044 0.151707 Al\n0.737632 0.661220 0.849721 Al\n0.237632 0.838780 0.349721 Al\n0.237632 0.338780 0.150279 Al\n0.729874 0.840044 0.348293 Al\n0.737632 0.161220 0.650279 Al\n0.229874 0.159956 0.651707 Al\n0.457833 0.966042 0.110271 Si\n0.468803 0.928861 0.699620 Si\n0.949686 0.809883 0.639093 Si\n0.470728 0.898537 0.846909 Si\n0.470728 0.398537 0.653091 Si\n0.457833 0.466042 0.389729 Si\n0.459752 0.498881 0.044242 Si\n0.449686 0.190117 0.360907 Si\n0.968803 0.571139 0.199620 Si\n0.968803 0.071139 0.300380 Si\n0.957171 0.939812 0.033316 Si\n0.946587 0.162325 0.434701 Si\n0.468898 0.140794 0.223301 Si\n0.946587 0.662325 0.065299 Si\n0.957171 0.439812 0.466684 Si\n0.949686 0.309883 0.860907 Si\n0.959752 0.501119 0.955758 Si\n0.446587 0.337675 0.934701 Si\n0.446587 0.837675 0.565299 Si\n0.968898 0.859206 0.776699 Si\n0.457171 0.560188 0.533316 Si\n0.468803 0.428861 0.800380 Si\n0.970728 0.601463 0.346909 Si\n0.968898 0.359206 0.723301 Si\n0.449686 0.690117 0.139093 Si\n0.457171 0.060188 0.966684 Si\n0.959752 0.001119 0.544242 Si\n0.957833 0.033958 0.889729 Si\n0.459752 0.998881 0.455758 Si\n0.957833 0.533958 0.610271 Si\n0.468898 0.640794 0.276699 Si\n0.970728 0.101463 0.153091 Si\n0.290825 0.132203 0.294630 N\n0.802699 0.088615 0.226866 N\n0.805053 0.002924 0.101688 N\n0.302699 0.411385 0.726866 N\n0.425658 0.703878 0.532598 N\n0.801233 0.510549 0.533469 N\n0.985699 0.932818 0.314730 N\n0.801233 0.010549 0.966531 N\n0.297454 0.344748 0.857973 N\n0.485699 0.567182 0.814730 N\n0.797454 0.655252 0.142027 N\n0.982803 0.719747 0.792826 N\n0.278304 0.944294 0.520964 N\n0.297454 0.844748 0.642027 N\n0.778304 0.055706 0.479036 N\n0.989876 0.107579 0.594941 N\n0.978769 0.733712 0.375528 N\n0.300044 0.553187 0.333002 N\n0.805053 0.502924 0.398312 N\n0.482803 0.780253 0.292826 N\n0.789739 0.878087 0.573229 N\n0.911865 0.668879 0.632538 N\n0.778304 0.555706 0.020964 N\n0.989876 0.607579 0.905059 N\n0.800044 0.946813 0.833002 N\n0.489876 0.392421 0.094941 N\n0.289739 0.621913 0.073229 N\n0.305053 0.497076 0.601688 N\n0.411865 0.331121 0.367462 N\n0.982803 0.219747 0.707174 N\n0.911865 0.168879 0.867462 N\n0.985699 0.432818 0.185270 N\n0.290825 0.632203 0.205370 N\n0.925658 0.796122 0.032598 N\n0.278304 0.444294 0.979036 N\n0.302699 0.911385 0.773134 N\n0.411865 0.831121 0.132538 N\n0.802699 0.588615 0.273134 N\n0.800044 0.446813 0.666998 N\n0.300044 0.053187 0.166998 N\n0.478769 0.266288 0.624472 N\n0.425658 0.203878 0.967402 N\n0.797454 0.155252 0.357973 N\n0.789739 0.378087 0.926771 N\n0.482803 0.280253 0.207174 N\n0.790825 0.867797 0.705370 N\n0.485699 0.067182 0.685270 N\n0.790825 0.367797 0.794630 N\n0.289739 0.121913 0.426771 N\n0.478769 0.766288 0.875528 N\n0.301233 0.989451 0.033469 N\n0.305053 0.997076 0.898312 N\n0.489876 0.892421 0.405059 N\n0.978769 0.233712 0.124472 N\n0.301233 0.489451 0.466531 N\n0.925658 0.296122 0.467402 N\n",
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"elements": [
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"Al",
"Si",
"N"
],
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"density": 3.4546376381633275,
"density_atomic": 0.08321970485412288,
"volume": 1249.7040236119947,
"volume_molar": 7.2364360947401885,
"formula_full": "Sr8 Al8 Si32 N56",
"formula_reduced": "SrAlSi4N7",
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"energy": -825.16439599,
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"updated_at": "2021-11-28T01:36:27.508000Z",
"spacegroup": 33
},
{
"id": "mp-760031",
"created_at": "2022-09-04T14:43:51.402992Z",
"structure_string": "Li8 V8 F40\n1.0\n7.462632 0.000000 0.000000\n0.000000 6.491200 0.000000\n0.000000 1.225390 14.766062\nLi V F\n8 8 40\ndirect\n0.730865 0.497940 0.400810 Li\n0.769135 0.497940 0.900810 Li\n0.054461 0.170612 0.432989 Li\n0.445539 0.170612 0.932989 Li\n0.554461 0.829388 0.067011 Li\n0.945539 0.829388 0.567011 Li\n0.230865 0.502060 0.099190 Li\n0.269135 0.502060 0.599190 Li\n0.691570 0.320782 0.128048 V\n0.808430 0.320782 0.628048 V\n0.626512 0.005569 0.344633 V\n0.126512 0.994431 0.155367 V\n0.873488 0.005569 0.844633 V\n0.373488 0.994431 0.655367 V\n0.191570 0.679218 0.371952 V\n0.308430 0.679218 0.871952 V\n0.002618 0.483427 0.396611 F\n0.800858 0.466016 0.207820 F\n0.497382 0.483427 0.896611 F\n0.808049 0.440029 0.027677 F\n0.699142 0.466016 0.707820 F\n0.691951 0.440029 0.527677 F\n0.536961 0.220686 0.400955 F\n0.558146 0.184426 0.228865 F\n0.167694 0.185027 0.234058 F\n0.848483 0.134900 0.348047 F\n0.196546 0.185682 0.061690 F\n0.963039 0.220686 0.900955 F\n0.580431 0.138389 0.050206 F\n0.872927 0.103690 0.144552 F\n0.941854 0.184426 0.728865 F\n0.332306 0.185027 0.734058 F\n0.651517 0.134900 0.848047 F\n0.303454 0.185682 0.561690 F\n0.919569 0.138389 0.550206 F\n0.627073 0.103690 0.644552 F\n0.372927 0.896310 0.355448 F\n0.080431 0.861611 0.449794 F\n0.696546 0.814318 0.438310 F\n0.348483 0.865100 0.151953 F\n0.667694 0.814973 0.265942 F\n0.058146 0.815574 0.271135 F\n0.127073 0.896310 0.855448 F\n0.419569 0.861611 0.949794 F\n0.036961 0.779314 0.099045 F\n0.803454 0.814318 0.938310 F\n0.151517 0.865100 0.651953 F\n0.832306 0.814973 0.765942 F\n0.441854 0.815574 0.771135 F\n0.463039 0.779314 0.599045 F\n0.308049 0.559971 0.472323 F\n0.300858 0.533984 0.292180 F\n0.191951 0.559971 0.972323 F\n0.502618 0.516573 0.103389 F\n0.199142 0.533984 0.792180 F\n0.997382 0.516573 0.603389 F\n",
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{
"id": "mp-777963",
"created_at": "2022-09-04T14:43:51.505494Z",
"structure_string": "Li12 Sb4 H72 S16 O36\n1.0\n11.539793 0.000000 0.000000\n0.000000 11.539793 0.000000\n0.000000 0.000000 11.539793\nLi Sb H S O\n12 4 72 16 36\ndirect\n0.049738 0.549738 0.950262 Li\n0.090477 0.909523 0.409523 Li\n0.205126 0.705126 0.794874 Li\n0.294874 0.294874 0.294874 Li\n0.409523 0.090477 0.909523 Li\n0.450262 0.450262 0.450262 Li\n0.549738 0.950262 0.049738 Li\n0.590477 0.590477 0.590477 Li\n0.705126 0.794874 0.205126 Li\n0.794874 0.205126 0.705126 Li\n0.909523 0.409523 0.090477 Li\n0.950262 0.049738 0.549738 Li\n0.038373 0.038373 0.038373 Sb\n0.461627 0.961627 0.538373 Sb\n0.538373 0.461627 0.961627 Sb\n0.961627 0.538373 0.461627 Sb\n0.015728 0.251970 0.656529 H\n0.027189 0.305151 0.927578 H\n0.037418 0.165056 0.758862 H\n0.055835 0.226974 0.267309 H\n0.064934 0.310506 0.372966 H\n0.077014 0.868146 0.637374 H\n0.072422 0.527189 0.194849 H\n0.127034 0.935066 0.810506 H\n0.137374 0.422986 0.131854 H\n0.131854 0.137374 0.422986 H\n0.156529 0.484272 0.748030 H\n0.165056 0.758862 0.037418 H\n0.189494 0.627034 0.564934 H\n0.194849 0.072422 0.527189 H\n0.226974 0.267309 0.055835 H\n0.232691 0.944165 0.726974 H\n0.241138 0.537418 0.334944 H\n0.248030 0.343471 0.515728 H\n0.251970 0.656529 0.015728 H\n0.258862 0.462582 0.834944 H\n0.267309 0.055835 0.226974 H\n0.273026 0.732691 0.555835 H\n0.305151 0.927578 0.027189 H\n0.310506 0.372966 0.064934 H\n0.334944 0.241138 0.537418 H\n0.343471 0.515728 0.248030 H\n0.368146 0.862626 0.922986 H\n0.362626 0.577014 0.631854 H\n0.372966 0.064934 0.310506 H\n0.427578 0.472811 0.694849 H\n0.422986 0.131854 0.137374 H\n0.435066 0.689494 0.872966 H\n0.444165 0.773026 0.767309 H\n0.462582 0.834944 0.258862 H\n0.472811 0.694849 0.427578 H\n0.484272 0.748030 0.156529 H\n0.515728 0.248030 0.343471 H\n0.527189 0.194849 0.072422 H\n0.537418 0.334944 0.241138 H\n0.555835 0.273026 0.732691 H\n0.564934 0.189494 0.627034 H\n0.577014 0.631854 0.362626 H\n0.572422 0.972811 0.805151 H\n0.627034 0.564934 0.189494 H\n0.637374 0.077014 0.868146 H\n0.631854 0.362626 0.577014 H\n0.656529 0.015728 0.251970 H\n0.665056 0.741138 0.962582 H\n0.689494 0.872966 0.435066 H\n0.694849 0.427578 0.472811 H\n0.726974 0.232691 0.944165 H\n0.732691 0.555835 0.273026 H\n0.741138 0.962582 0.665056 H\n0.748030 0.156529 0.484272 H\n0.751970 0.843471 0.984272 H\n0.758862 0.037418 0.165056 H\n0.767309 0.444165 0.773026 H\n0.773026 0.767309 0.444165 H\n0.805151 0.572422 0.972811 H\n0.810506 0.127034 0.935066 H\n0.834944 0.258862 0.462582 H\n0.843471 0.984272 0.751970 H\n0.868146 0.637374 0.077014 H\n0.862626 0.922986 0.368146 H\n0.872966 0.435066 0.689494 H\n0.927578 0.027189 0.305151 H\n0.922986 0.368146 0.862626 H\n0.935066 0.810506 0.127034 H\n0.944165 0.726974 0.232691 H\n0.962582 0.665056 0.741138 H\n0.972811 0.805151 0.572422 H\n0.984272 0.751970 0.843471 H\n0.080153 0.419847 0.580153 S\n0.082594 0.655514 0.345161 S\n0.154839 0.917406 0.155514 S\n0.155514 0.154839 0.917406 S\n0.344486 0.845161 0.417406 S\n0.345161 0.082594 0.655514 S\n0.417406 0.344486 0.845161 S\n0.419847 0.580153 0.080153 S\n0.580153 0.080153 0.419847 S\n0.582594 0.844486 0.654839 S\n0.654839 0.582594 0.844486 S\n0.655514 0.345161 0.082594 S\n0.844486 0.654839 0.582594 S\n0.845161 0.417406 0.344486 S\n0.917406 0.155514 0.154839 S\n0.919847 0.919847 0.919847 S\n0.013709 0.679297 0.808521 O\n0.025816 0.872425 0.568185 O\n0.068185 0.474184 0.127575 O\n0.111194 0.255654 0.327071 O\n0.127575 0.068185 0.474184 O\n0.172929 0.888806 0.755654 O\n0.179297 0.691479 0.986291 O\n0.191479 0.513709 0.820703 O\n0.244346 0.672929 0.611194 O\n0.255654 0.327071 0.111194 O\n0.308521 0.486291 0.320703 O\n0.320703 0.308521 0.486291 O\n0.327071 0.111194 0.255654 O\n0.372425 0.931815 0.974184 O\n0.388806 0.744346 0.827071 O\n0.431815 0.525816 0.627575 O\n0.474184 0.127575 0.068185 O\n0.486291 0.320703 0.308521 O\n0.513709 0.820703 0.191479 O\n0.525816 0.627575 0.431815 O\n0.568185 0.025816 0.872425 O\n0.611194 0.244346 0.672929 O\n0.627575 0.431815 0.525816 O\n0.672929 0.611194 0.244346 O\n0.679297 0.808521 0.013709 O\n0.691479 0.986291 0.179297 O\n0.744346 0.827071 0.388806 O\n0.755654 0.172929 0.888806 O\n0.808521 0.013709 0.679297 O\n0.820703 0.191479 0.513709 O\n0.827071 0.388806 0.744346 O\n0.872425 0.568185 0.025816 O\n0.888806 0.755654 0.172929 O\n0.931815 0.974184 0.372425 O\n0.974184 0.372425 0.931815 O\n0.986291 0.179297 0.691479 O\n",
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"formula_full": "Li12 Sb4 H72 S16 O36",
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},
{
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"structure_string": "Eu1 Nb1 Cr1 Sn1 O6\n1.0\n-0.000000 -4.037209 -4.037209\n4.037209 0.000000 -4.037209\n4.037209 -4.037209 -0.000000\nEu Nb Cr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Sn\n0.750720 0.249280 0.249280 O\n0.249280 0.750720 0.750720 O\n0.750720 0.249280 0.750720 O\n0.249280 0.750720 0.249280 O\n0.750720 0.750720 0.249280 O\n0.249280 0.249280 0.750720 O\n",
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