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{
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{
"id": "mp-6633",
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"structure_string": "Na4 C4 S4 N4\n1.0\n4.121408 0.000000 0.000000\n0.000000 5.680745 0.000000\n0.000000 0.000000 13.609700\nNa C S N\n4 4 4 4\ndirect\n0.250000 0.567281 0.896087 Na\n0.750000 0.067281 0.603913 Na\n0.750000 0.432719 0.103913 Na\n0.250000 0.932719 0.396087 Na\n0.250000 0.869142 0.116472 C\n0.750000 0.369142 0.383528 C\n0.250000 0.630858 0.616472 C\n0.750000 0.130858 0.883528 C\n0.250000 0.105238 0.184473 S\n0.750000 0.894762 0.815527 S\n0.750000 0.605238 0.315527 S\n0.250000 0.394762 0.684473 S\n0.750000 0.305231 0.932105 N\n0.250000 0.805231 0.567895 N\n0.250000 0.694769 0.067895 N\n0.750000 0.194769 0.432105 N\n",
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{
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"structure_string": "Ca4 Al2 H20 Br2 O16\n1.0\n-5.801939 0.000000 0.000000\n2.871234 8.538113 0.000000\n-0.008307 -1.993599 -9.754413\nCa Al H Br O\n4 2 20 2 16\ndirect\n0.712595 0.924057 0.404128 Ca\n0.212949 0.924357 0.903643 Ca\n0.287405 0.075943 0.595872 Ca\n0.787051 0.075643 0.096357 Ca\n0.249774 0.999483 0.250032 Al\n0.750226 0.000517 0.749968 Al\n0.527832 0.574376 0.254413 H\n0.672543 0.573834 0.386985 H\n0.604247 0.225375 0.389491 H\n0.885414 0.223823 0.615540 H\n0.092230 0.224845 0.359882 H\n0.911665 0.574656 0.899639 H\n0.021997 0.573944 0.755728 H\n0.907770 0.775155 0.640118 H\n0.114586 0.776177 0.384460 H\n0.395753 0.774625 0.610509 H\n0.107062 0.224579 0.884889 H\n0.391950 0.224572 0.115716 H\n0.592556 0.224829 0.863514 H\n0.327457 0.426166 0.613015 H\n0.472168 0.425624 0.745587 H\n0.407444 0.775171 0.136486 H\n0.608050 0.775428 0.884284 H\n0.892938 0.775421 0.115111 H\n0.978003 0.426056 0.244272 H\n0.088335 0.425344 0.100361 H\n0.000000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.571571 0.628060 0.350860 O\n0.493709 0.119636 0.395109 O\n0.904870 0.119985 0.615084 O\n0.029912 0.119280 0.300326 O\n0.054106 0.627645 0.852724 O\n0.970088 0.880720 0.699674 O\n0.095130 0.880015 0.384916 O\n0.506291 0.880364 0.604891 O\n0.993722 0.121700 0.895916 O\n0.405112 0.119068 0.115223 O\n0.531891 0.122070 0.799620 O\n0.428429 0.371940 0.649140 O\n0.468109 0.877930 0.200380 O\n0.594888 0.880932 0.884777 O\n0.006278 0.878300 0.104084 O\n0.945894 0.372355 0.147276 O\n",
"nsites": 44,
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"volume": 483.2103147872584,
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"formula_full": "Ca4 Al2 H20 Br2 O16",
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"spacegroup": 2
},
{
"id": "mp-557259",
"created_at": "2022-09-04T14:39:15.244415Z",
"structure_string": "Mo4 F24\n1.0\n5.211086 0.000000 0.000000\n0.000000 9.010948 0.000000\n0.000000 0.000000 10.077573\nMo F\n4 24\ndirect\n0.068170 0.250000 0.866073 Mo\n0.568170 0.750000 0.633927 Mo\n0.931830 0.750000 0.133927 Mo\n0.431830 0.250000 0.366073 Mo\n0.199866 0.750000 0.010933 F\n0.399490 0.896860 0.731324 F\n0.100510 0.603140 0.231324 F\n0.300134 0.750000 0.510933 F\n0.665097 0.750000 0.258016 F\n0.899490 0.396860 0.768676 F\n0.165097 0.250000 0.241984 F\n0.399490 0.603140 0.731324 F\n0.834903 0.750000 0.758016 F\n0.262058 0.103840 0.463903 F\n0.600510 0.396860 0.268676 F\n0.737942 0.896160 0.536097 F\n0.334903 0.250000 0.741984 F\n0.100510 0.896860 0.231324 F\n0.262058 0.396160 0.463903 F\n0.237942 0.103840 0.963903 F\n0.699866 0.250000 0.489067 F\n0.800134 0.250000 0.989067 F\n0.899490 0.103140 0.768676 F\n0.237942 0.396160 0.963903 F\n0.762058 0.603840 0.036097 F\n0.762058 0.896160 0.036097 F\n0.737942 0.603840 0.536097 F\n0.600510 0.103140 0.268676 F\n",
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"elements": [
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"density": 2.946658353191554,
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"volume": 473.2108314786412,
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"formula_full": "Mo4 F24",
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{
"id": "mp-6331",
"created_at": "2022-09-04T14:44:26.508245Z",
"structure_string": "Na8 Y8 B8 O28\n1.0\n6.295989 0.000000 0.000000\n0.000000 10.356981 0.000000\n0.000000 4.970735 9.451601\nNa Y B O\n8 8 8 28\ndirect\n0.769766 0.451138 0.611380 Na\n0.269766 0.048862 0.388620 Na\n0.230234 0.548862 0.388620 Na\n0.730234 0.951138 0.611380 Na\n0.442870 0.239785 0.523543 Na\n0.942870 0.260215 0.476457 Na\n0.557130 0.760215 0.476457 Na\n0.057130 0.739785 0.523543 Na\n0.959082 0.317178 0.984587 Y\n0.459082 0.182822 0.015413 Y\n0.040918 0.682822 0.015413 Y\n0.540918 0.817178 0.984587 Y\n0.582031 0.414234 0.182782 Y\n0.082031 0.085766 0.817218 Y\n0.417969 0.585766 0.817218 Y\n0.917969 0.914234 0.182782 Y\n0.153206 0.351657 0.207607 B\n0.653206 0.148343 0.792393 B\n0.846794 0.648343 0.792393 B\n0.346794 0.851657 0.207607 B\n0.753022 0.581157 0.314936 B\n0.253022 0.918843 0.685064 B\n0.246978 0.418843 0.685064 B\n0.746978 0.081157 0.314936 B\n0.648119 0.164922 0.366868 O\n0.148119 0.335078 0.633132 O\n0.351881 0.835078 0.633132 O\n0.851881 0.664922 0.366868 O\n0.756213 0.229355 0.849468 O\n0.256213 0.270645 0.150532 O\n0.243787 0.770645 0.150532 O\n0.743787 0.729355 0.849468 O\n0.876034 0.902250 0.974898 O\n0.376034 0.597750 0.025102 O\n0.123966 0.097750 0.025102 O\n0.623966 0.402250 0.974898 O\n0.252908 0.866906 0.315176 O\n0.752908 0.633094 0.684824 O\n0.747092 0.133094 0.684824 O\n0.247092 0.366906 0.315176 O\n0.736950 0.632507 0.166715 O\n0.236950 0.867493 0.833285 O\n0.263050 0.367493 0.833285 O\n0.763050 0.132507 0.166715 O\n0.541576 0.913631 0.148768 O\n0.041576 0.586369 0.851232 O\n0.458424 0.086369 0.851232 O\n0.958424 0.413631 0.148768 O\n0.831481 0.944669 0.397722 O\n0.331481 0.555331 0.602278 O\n0.168519 0.055331 0.602278 O\n0.668519 0.444669 0.397722 O\n",
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{
"id": "mp-561050",
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"structure_string": "Ba8 Ca8 Si8 O32\n1.0\n5.691329 -9.857671 0.000000\n5.691329 9.857671 0.000000\n0.000000 0.000000 7.305209\nBa Ca Si O\n8 8 8 32\ndirect\n0.666042 0.833021 0.954810 Ba\n0.333958 0.166979 0.454810 Ba\n0.833021 0.166979 0.454810 Ba\n0.166979 0.333958 0.954810 Ba\n0.166979 0.833021 0.954810 Ba\n0.666667 0.333333 0.142880 Ba\n0.833021 0.666042 0.454810 Ba\n0.333333 0.666667 0.642880 Ba\n0.470822 0.941644 0.277710 Ca\n0.529178 0.058356 0.777710 Ca\n0.941644 0.470822 0.777710 Ca\n0.000000 0.000000 0.251604 Ca\n0.000000 0.000000 0.751604 Ca\n0.470822 0.529178 0.277710 Ca\n0.058356 0.529178 0.277710 Ca\n0.529178 0.470822 0.777710 Ca\n0.342603 0.171301 0.005421 Si\n0.171301 0.828699 0.505421 Si\n0.333333 0.666667 0.070211 Si\n0.828699 0.171301 0.005421 Si\n0.657397 0.828699 0.505421 Si\n0.171301 0.342603 0.505421 Si\n0.828699 0.657397 0.005421 Si\n0.666667 0.333333 0.570211 Si\n0.373993 0.186997 0.787897 O\n0.813003 0.626007 0.787897 O\n0.186997 0.813003 0.287897 O\n0.587944 0.175889 0.488215 O\n0.587944 0.412056 0.488215 O\n0.912657 0.825314 0.039430 O\n0.912657 0.087343 0.039430 O\n0.914388 0.590450 0.099352 O\n0.590450 0.914388 0.599352 O\n0.174686 0.087343 0.039430 O\n0.666667 0.333333 0.792752 O\n0.323938 0.409550 0.599352 O\n0.333333 0.666667 0.292752 O\n0.825314 0.912657 0.539430 O\n0.676062 0.085612 0.099352 O\n0.626007 0.813003 0.287897 O\n0.676062 0.590450 0.099352 O\n0.412056 0.587944 0.988215 O\n0.409550 0.085612 0.099352 O\n0.914388 0.323938 0.099352 O\n0.323938 0.914388 0.599352 O\n0.813003 0.186997 0.787897 O\n0.087343 0.174686 0.539430 O\n0.175889 0.587944 0.988215 O\n0.085612 0.409550 0.599352 O\n0.085612 0.676062 0.599352 O\n0.824111 0.412056 0.488215 O\n0.087343 0.912657 0.539430 O\n0.186997 0.373993 0.287897 O\n0.590450 0.676062 0.599352 O\n0.412056 0.824111 0.988215 O\n0.409550 0.323938 0.099352 O\n",
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{
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"structure_string": "Si6 H18 N2\n1.0\n7.036834 0.000000 0.000000\n-3.416108 6.218401 0.000000\n-1.385654 -1.675128 8.219274\nSi H N\n6 18 2\ndirect\n0.230601 0.303303 0.203521 Si\n0.769399 0.696697 0.796479 Si\n0.719102 0.440806 0.269470 Si\n0.280898 0.559194 0.730530 Si\n0.416592 0.213397 0.723828 Si\n0.583408 0.786603 0.276172 Si\n0.373259 0.794116 0.265828 H\n0.626741 0.205884 0.734172 H\n0.740929 0.913245 0.437423 H\n0.259071 0.086755 0.562577 H\n0.693249 0.892700 0.147115 H\n0.306751 0.107300 0.852885 H\n0.123664 0.312029 0.340307 H\n0.876336 0.687971 0.659693 H\n0.301558 0.698907 0.605799 H\n0.698442 0.301093 0.394201 H\n0.060218 0.351407 0.678467 H\n0.939782 0.648593 0.321533 H\n0.293272 0.682931 0.887699 H\n0.706728 0.317069 0.112301 H\n0.776765 0.911541 0.823640 H\n0.223235 0.088459 0.176360 H\n0.899818 0.678795 0.945708 H\n0.100182 0.321205 0.054292 H\n0.489146 0.489245 0.750325 N\n0.510854 0.510755 0.249675 N\n",
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{
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"structure_string": "Li3 P2 W1 O8\n1.0\n-5.079137 0.000000 0.000000\n1.993235 4.688932 0.000000\n0.042040 -0.014720 -6.267626\nLi P W O\n3 2 1 8\ndirect\n0.172998 0.338952 0.280822 Li\n0.507885 0.008234 0.499884 Li\n0.835892 0.674235 0.717717 Li\n0.149840 0.353585 0.764720 P\n0.854086 0.654549 0.234964 P\n0.501837 0.003822 0.999967 W\n0.747402 0.763800 0.428072 O\n0.756365 0.748591 0.022957 O\n0.253634 0.688885 0.762410 O\n0.812694 0.244071 0.759006 O\n0.190722 0.760641 0.239296 O\n0.746582 0.318882 0.239458 O\n0.245486 0.257158 0.976480 O\n0.260537 0.249155 0.571256 O\n",
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{
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