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{
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{
"id": "mp-1073469",
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"structure_string": "Mg4 Si8\n1.0\n3.612466 0.000000 0.000000\n0.132675 6.167897 0.000000\n0.138252 0.833479 9.238683\nMg Si\n4 8\ndirect\n0.747077 0.445883 0.207913 Mg\n0.252923 0.554117 0.792087 Mg\n0.750056 0.853079 0.590982 Mg\n0.249944 0.146921 0.409018 Mg\n0.778649 0.245377 0.936965 Si\n0.221351 0.754623 0.063035 Si\n0.752784 0.860754 0.282486 Si\n0.247216 0.139246 0.717514 Si\n0.274475 0.126542 0.117711 Si\n0.725525 0.873458 0.882289 Si\n0.746674 0.372959 0.568248 Si\n0.253326 0.627041 0.431752 Si\n",
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{
"id": "mp-1209441",
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"structure_string": "Rb4 Mn2 I8\n1.0\n8.385358 0.000000 0.000000\n0.000000 8.169111 0.000000\n0.000000 3.261980 9.753668\nRb Mn I\n4 2 8\ndirect\n0.750000 0.785674 0.550497 Rb\n0.250000 0.214326 0.449503 Rb\n0.750000 0.733036 0.068280 Rb\n0.250000 0.266964 0.931720 Rb\n0.750000 0.223891 0.700438 Mn\n0.250000 0.776109 0.299562 Mn\n0.750000 0.395730 0.430523 I\n0.250000 0.604270 0.569477 I\n0.999256 0.995442 0.239120 I\n0.000744 0.004558 0.760880 I\n0.499256 0.004558 0.760880 I\n0.500744 0.995442 0.239120 I\n0.750000 0.416203 0.869782 I\n0.250000 0.583797 0.130218 I\n",
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"spacegroup": 11
},
{
"id": "mp-1187305",
"created_at": "2022-09-04T14:46:53.646057Z",
"structure_string": "Tb3 Sc1\n1.0\n4.930382 0.000000 0.000000\n0.000000 4.930382 0.000000\n0.000000 0.000000 4.930382\nTb Sc\n3 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 4,
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"formula_full": "Tb3 Sc1",
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"updated_at": "2021-11-28T01:37:36.875000Z",
"spacegroup": 221
},
{
"id": "mp-1214729",
"created_at": "2022-09-04T14:46:53.660039Z",
"structure_string": "Ba4 H8 S16 O24\n1.0\n9.784105 0.000000 0.000000\n0.000000 5.791780 0.000000\n0.000000 1.757136 18.358431\nBa H S O\n4 8 16 24\ndirect\n0.409303 0.743003 0.139244 Ba\n0.590697 0.256997 0.860756 Ba\n0.909303 0.256997 0.360756 Ba\n0.090697 0.743003 0.639244 Ba\n0.627481 0.482775 0.339623 H\n0.372519 0.517225 0.660377 H\n0.127481 0.517225 0.160377 H\n0.872519 0.482775 0.839623 H\n0.555715 0.249340 0.128677 H\n0.444285 0.750660 0.871323 H\n0.055715 0.750660 0.371323 H\n0.944285 0.249340 0.628677 H\n0.898788 0.682669 0.053863 S\n0.101212 0.317331 0.946137 S\n0.398788 0.317331 0.446137 S\n0.601212 0.682669 0.553863 S\n0.799305 0.801533 0.218703 S\n0.200695 0.198467 0.781297 S\n0.299305 0.198467 0.281297 S\n0.700695 0.801533 0.718703 S\n0.898466 0.940203 0.118943 S\n0.101534 0.059797 0.881057 S\n0.398466 0.059797 0.381057 S\n0.601534 0.940203 0.618943 S\n0.790626 0.723189 0.491610 S\n0.209374 0.276811 0.508390 S\n0.290626 0.276811 0.008390 S\n0.709374 0.723189 0.991610 S\n0.765041 0.880771 0.425501 O\n0.234959 0.119229 0.574499 O\n0.265041 0.119229 0.074499 O\n0.734959 0.880771 0.925501 O\n0.799937 0.014291 0.256372 O\n0.200063 0.985709 0.743628 O\n0.299937 0.985709 0.243628 O\n0.700063 0.014291 0.756372 O\n0.885492 0.615264 0.253909 O\n0.114508 0.384736 0.746091 O\n0.385492 0.384736 0.246091 O\n0.614508 0.615264 0.753909 O\n0.815383 0.482596 0.475671 O\n0.184617 0.517404 0.524329 O\n0.315383 0.517404 0.024329 O\n0.684617 0.482596 0.975671 O\n0.662490 0.720218 0.201001 O\n0.337510 0.279782 0.798999 O\n0.162490 0.279782 0.298999 O\n0.837510 0.720218 0.701001 O\n0.607620 0.816180 0.039394 O\n0.392380 0.183820 0.960606 O\n0.107620 0.183820 0.460606 O\n0.892380 0.816180 0.539394 O\n",
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"elements": [
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"S",
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"density": 2.3214716273064857,
"density_atomic": 0.0499844157811928,
"volume": 1040.3242528157264,
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"formula_full": "Ba4 H8 S16 O24",
"formula_reduced": "BaH2(S2O3)2",
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"updated_at": "2021-11-28T01:37:43.354000Z",
"spacegroup": 14
},
{
"id": "mp-554603",
"created_at": "2022-09-04T14:46:53.702700Z",
"structure_string": "K5 Na1 Ce2 S6 O24\n1.0\n8.270965 4.672351 0.000000\n-8.270965 4.672351 0.000000\n0.000000 2.817122 7.337509\nK Na Ce S O\n5 1 2 6 24\ndirect\n0.931347 0.621031 0.120094 K\n0.068653 0.378969 0.879906 K\n0.378969 0.068653 0.879906 K\n0.500000 0.500000 0.500000 K\n0.621031 0.931347 0.120094 K\n0.500000 0.500000 0.000000 Na\n0.143377 0.856623 0.500000 Ce\n0.856623 0.143377 0.500000 Ce\n0.095353 0.095353 0.196591 S\n0.792130 0.461176 0.682220 S\n0.904647 0.904647 0.803409 S\n0.538824 0.207870 0.317780 S\n0.207870 0.538824 0.317780 S\n0.461176 0.792130 0.682220 S\n0.582857 0.380646 0.222212 O\n0.074763 0.925534 0.210891 O\n0.221312 0.704102 0.311905 O\n0.417143 0.619354 0.777788 O\n0.438150 0.075536 0.230478 O\n0.778688 0.295898 0.688095 O\n0.143033 0.424699 0.509858 O\n0.771977 0.771977 0.975206 O\n0.924464 0.561850 0.769522 O\n0.704102 0.221312 0.311905 O\n0.295898 0.778688 0.688095 O\n0.857782 0.857782 0.639060 O\n0.075536 0.438150 0.230478 O\n0.142218 0.142218 0.360940 O\n0.925534 0.074763 0.210891 O\n0.575301 0.856967 0.490142 O\n0.619354 0.417143 0.777788 O\n0.228023 0.228023 0.024794 O\n0.424699 0.143033 0.509858 O\n0.380646 0.582857 0.222212 O\n0.856967 0.575301 0.490142 O\n0.561850 0.924464 0.769522 O\n0.074466 0.925237 0.789109 O\n0.925237 0.074466 0.789109 O\n",
"nsites": 38,
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"formula_full": "K5 Na1 Ce2 S6 O24",
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"energy": -254.95464485,
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},
{
"id": "mp-570921",
"created_at": "2022-09-04T14:46:53.609143Z",
"structure_string": "Cs2 Lu2 Nb12 Cl36\n1.0\n4.703154 -8.146102 0.000000\n4.703154 8.146102 0.000000\n0.000000 0.000000 17.506664\nCs Lu Nb Cl\n2 2 12 36\ndirect\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.250000 Cs\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n0.155240 0.197245 0.931774 Nb\n0.844760 0.802755 0.068226 Nb\n0.042005 0.197245 0.568226 Nb\n0.197245 0.042005 0.068226 Nb\n0.802755 0.957995 0.931774 Nb\n0.802755 0.844760 0.568226 Nb\n0.957995 0.802755 0.431774 Nb\n0.042005 0.844760 0.931774 Nb\n0.844760 0.042005 0.431774 Nb\n0.155240 0.957995 0.568226 Nb\n0.197245 0.155240 0.431774 Nb\n0.957995 0.155240 0.068226 Nb\n0.451728 0.093890 0.163274 Cl\n0.138263 0.416267 0.001527 Cl\n0.451728 0.357838 0.336726 Cl\n0.583733 0.861737 0.498473 Cl\n0.814881 0.765928 0.839975 Cl\n0.416267 0.138263 0.501527 Cl\n0.234072 0.048953 0.839975 Cl\n0.861737 0.278004 0.501527 Cl\n0.357838 0.906110 0.663274 Cl\n0.416267 0.278004 0.998473 Cl\n0.234072 0.185119 0.660025 Cl\n0.093890 0.642162 0.836726 Cl\n0.906110 0.357838 0.163274 Cl\n0.642162 0.548272 0.163274 Cl\n0.861737 0.583733 0.998473 Cl\n0.548272 0.906110 0.836726 Cl\n0.721996 0.583733 0.501527 Cl\n0.814881 0.048953 0.660025 Cl\n0.906110 0.548272 0.336726 Cl\n0.951047 0.765928 0.660025 Cl\n0.185119 0.234072 0.160025 Cl\n0.951047 0.185119 0.839975 Cl\n0.048953 0.814881 0.160025 Cl\n0.093890 0.451728 0.663274 Cl\n0.548272 0.642162 0.663274 Cl\n0.278004 0.416267 0.498473 Cl\n0.765928 0.951047 0.160025 Cl\n0.765928 0.814881 0.339975 Cl\n0.583733 0.721996 0.001527 Cl\n0.138263 0.721996 0.498473 Cl\n0.721996 0.138263 0.998473 Cl\n0.357838 0.451728 0.836726 Cl\n0.048953 0.234072 0.339975 Cl\n0.278004 0.861737 0.001527 Cl\n0.642162 0.093890 0.336726 Cl\n0.185119 0.951047 0.339975 Cl\n",
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{
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"structure_string": "Li4 V4 F20\n1.0\n9.931358 0.000000 0.000000\n0.000000 5.807310 0.000000\n0.000000 0.028940 7.320785\nLi V F\n4 4 20\ndirect\n0.394804 0.994963 0.052568 Li\n0.554556 0.497841 0.591949 Li\n0.054556 0.502159 0.408051 Li\n0.894804 0.005037 0.947432 Li\n0.379622 0.985419 0.582456 V\n0.775811 0.515457 0.123690 V\n0.275811 0.484543 0.876310 V\n0.879622 0.014581 0.417544 V\n0.269523 0.994280 0.390330 F\n0.467165 0.970538 0.806116 F\n0.760515 0.790158 0.291669 F\n0.499071 0.772916 0.482129 F\n0.984605 0.772593 0.505482 F\n0.799888 0.725300 0.933521 F\n0.292153 0.725660 0.041626 F\n0.269233 0.714123 0.669253 F\n0.956947 0.524472 0.182088 F\n0.597607 0.512429 0.132927 F\n0.097607 0.487571 0.867073 F\n0.456947 0.475528 0.817912 F\n0.769233 0.285877 0.330747 F\n0.792153 0.274340 0.958374 F\n0.299888 0.274700 0.066479 F\n0.484605 0.227407 0.494518 F\n0.999071 0.227084 0.517871 F\n0.260515 0.209842 0.708331 F\n0.967165 0.029462 0.193884 F\n0.769523 0.005720 0.609670 F\n",
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{
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"structure_string": "Tb6 In10\n1.0\n4.047532 -5.011934 0.000000\n4.047532 5.011934 0.000000\n0.000000 0.000000 10.385401\nTb In\n6 10\ndirect\n0.629920 0.629920 0.250000 Tb\n0.370080 0.370080 0.750000 Tb\n0.202899 0.797101 0.500000 Tb\n0.202899 0.797101 0.000000 Tb\n0.797101 0.202899 0.500000 Tb\n0.797101 0.202899 0.000000 Tb\n0.013520 0.013520 0.250000 In\n0.986480 0.986480 0.750000 In\n0.310735 0.310735 0.047305 In\n0.689265 0.689265 0.952695 In\n0.310735 0.310735 0.452695 In\n0.689265 0.689265 0.547305 In\n0.506003 0.070208 0.250000 In\n0.929792 0.493997 0.750000 In\n0.493997 0.929792 0.750000 In\n0.070208 0.506003 0.250000 In\n",
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{
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{
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"structure_string": "Na6 Ga5 Si7 H15 O32\n1.0\n8.881514 0.000000 0.000000\n-0.142113 9.290846 0.000000\n-0.183543 -0.097224 9.341427\nNa Ga Si H O\n6 5 7 15 32\ndirect\n0.351275 0.380338 0.375967 Na\n0.348330 0.639615 0.619207 Na\n0.624987 0.655498 0.344922 Na\n0.594304 0.312970 0.665166 Na\n0.881818 0.159400 0.145174 Na\n0.026011 0.955044 0.946556 Na\n0.034548 0.260672 0.507391 Ga\n0.353592 0.966262 0.801280 Ga\n0.459066 0.004053 0.233029 Ga\n0.752455 0.497610 0.001297 Ga\n0.765630 0.996880 0.495810 Ga\n0.000994 0.501876 0.745631 Si\n0.248402 0.493338 0.996105 Si\n0.251192 0.991608 0.500920 Si\n0.481670 0.245973 0.995112 Si\n0.492895 0.737504 0.007230 Si\n0.020570 0.498151 0.250066 Si\n0.010963 0.735942 0.493559 Si\n0.171247 0.119624 0.189897 H\n0.332663 0.681824 0.315216 H\n0.321136 0.324545 0.683646 H\n0.601192 0.278796 0.268887 H\n0.582327 0.779505 0.781966 H\n0.780923 0.229258 0.396715 H\n0.722756 0.729475 0.612531 H\n0.731253 0.392877 0.280309 H\n0.721529 0.614977 0.729767 H\n0.781402 0.785022 0.096790 H\n0.767938 0.215071 0.897407 H\n0.719012 0.918816 0.256500 H\n0.740412 0.072899 0.733647 H\n0.931985 0.824586 0.183474 H\n0.922430 0.206228 0.821643 H\n0.084366 0.376932 0.357031 O\n0.045078 0.624871 0.625819 O\n0.111568 0.111738 0.102460 O\n0.203231 0.851378 0.837440 O\n0.143884 0.543025 0.130198 O\n0.141146 0.466244 0.854616 O\n0.147651 0.844914 0.457281 O\n0.137397 0.108538 0.571935 O\n0.320071 0.064673 0.355797 O\n0.389036 0.945917 0.604733 O\n0.347660 0.355032 0.043922 O\n0.373941 0.613835 0.955253 O\n0.388162 0.617289 0.377093 O\n0.364168 0.390117 0.614697 O\n0.430258 0.843399 0.126894 O\n0.436220 0.141344 0.863643 O\n0.540628 0.164400 0.142849 O\n0.541545 0.835636 0.865746 O\n0.653235 0.345433 0.341393 O\n0.650318 0.664776 0.662713 O\n0.649229 0.657964 0.067094 O\n0.633567 0.340616 0.942685 O\n0.644568 0.940344 0.333219 O\n0.678446 0.080236 0.645441 O\n0.856332 0.823344 0.528536 O\n0.865164 0.157880 0.409371 O\n0.863665 0.442249 0.164593 O\n0.857186 0.554663 0.841392 O\n0.847949 0.867956 0.130612 O\n0.853829 0.148982 0.881045 O\n0.970827 0.642626 0.343573 O\n0.947969 0.354409 0.660110 O\n",
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}