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{
"id": "mp-17688",
"created_at": "2022-09-04T14:42:49.477562Z",
"structure_string": "Cs8 Ga8 Te16\n1.0\n6.063353 6.065883 0.000000\n-6.063353 6.065883 0.000000\n0.000000 3.027875 18.066037\nCs Ga Te\n8 8 16\ndirect\n0.775296 0.149648 0.400582 Cs\n0.850352 0.224704 0.099418 Cs\n0.224704 0.850352 0.599418 Cs\n0.149648 0.775296 0.900582 Cs\n0.348024 0.222781 0.108281 Cs\n0.777219 0.651976 0.391719 Cs\n0.651976 0.777219 0.891719 Cs\n0.222781 0.348024 0.608281 Cs\n0.292549 0.914947 0.328893 Ga\n0.579524 0.707200 0.171633 Ga\n0.292800 0.420476 0.328367 Ga\n0.420476 0.292800 0.828367 Ga\n0.707200 0.579524 0.671633 Ga\n0.085053 0.707451 0.171107 Ga\n0.707451 0.085053 0.671107 Ga\n0.914947 0.292549 0.828893 Ga\n0.947487 0.572467 0.750370 Te\n0.427533 0.052513 0.749630 Te\n0.052513 0.427533 0.249630 Te\n0.572798 0.427202 0.250000 Te\n0.572467 0.947487 0.250370 Te\n0.947600 0.052400 0.750000 Te\n0.052400 0.947600 0.250000 Te\n0.427202 0.572798 0.750000 Te\n0.729953 0.355576 0.580378 Te\n0.644424 0.270048 0.919622 Te\n0.270048 0.644424 0.419622 Te\n0.355576 0.729952 0.080378 Te\n0.146087 0.270348 0.917504 Te\n0.729652 0.853913 0.582496 Te\n0.853913 0.729652 0.082496 Te\n0.270348 0.146087 0.417504 Te\n",
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{
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"structure_string": "Na4 Sr4 B20 O36\n1.0\n14.104800 0.000000 0.000000\n0.000000 6.561950 0.000000\n0.000000 2.348987 7.834249\nNa Sr B O\n4 4 20 36\ndirect\n0.584094 0.534332 0.650128 Na\n0.415906 0.465668 0.349872 Na\n0.084094 0.465668 0.849872 Na\n0.915906 0.534332 0.150128 Na\n0.230041 0.897933 0.560789 Sr\n0.730041 0.102067 0.939211 Sr\n0.769959 0.102067 0.439211 Sr\n0.269959 0.897933 0.060789 Sr\n0.354481 0.442299 0.869601 B\n0.056508 0.910455 0.833826 B\n0.612497 0.841676 0.267296 B\n0.252888 0.409751 0.625548 B\n0.448888 0.785455 0.767332 B\n0.051112 0.785455 0.267332 B\n0.854481 0.557701 0.630399 B\n0.645519 0.557701 0.130399 B\n0.887503 0.841676 0.767296 B\n0.747112 0.590249 0.374452 B\n0.145519 0.442299 0.369601 B\n0.443492 0.910455 0.333826 B\n0.943492 0.089545 0.166174 B\n0.752888 0.590249 0.874452 B\n0.551112 0.214545 0.232668 B\n0.948888 0.214545 0.732668 B\n0.556508 0.089545 0.666174 B\n0.387503 0.158324 0.732704 B\n0.247112 0.409751 0.125548 B\n0.112497 0.158324 0.232704 B\n0.146107 0.838439 0.854035 O\n0.646107 0.161561 0.645965 O\n0.537642 0.868622 0.710385 O\n0.353893 0.838439 0.354035 O\n0.125212 0.920408 0.277839 O\n0.439290 0.572126 0.802931 O\n0.479240 0.226619 0.649756 O\n0.939290 0.427874 0.697069 O\n0.726606 0.486165 0.254579 O\n0.372597 0.217952 0.888371 O\n0.690757 0.753205 0.396205 O\n0.853893 0.161561 0.145965 O\n0.020760 0.226619 0.149756 O\n0.962358 0.868622 0.210385 O\n0.190757 0.246795 0.103795 O\n0.773394 0.486165 0.754579 O\n0.872597 0.782048 0.611629 O\n0.874788 0.079592 0.722161 O\n0.273394 0.513835 0.745421 O\n0.673804 0.514662 0.969767 O\n0.060710 0.572126 0.302931 O\n0.173804 0.485338 0.530233 O\n0.462358 0.131378 0.289615 O\n0.326196 0.485338 0.030233 O\n0.979240 0.773381 0.850244 O\n0.625212 0.079592 0.222161 O\n0.560710 0.427874 0.197069 O\n0.520760 0.773381 0.350244 O\n0.809243 0.753205 0.896205 O\n0.226606 0.513835 0.245421 O\n0.037642 0.131378 0.789615 O\n0.627403 0.782048 0.111629 O\n0.374788 0.920408 0.777839 O\n0.309243 0.246795 0.603795 O\n0.826196 0.514662 0.469767 O\n0.127403 0.217952 0.388371 O\n",
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"formula_full": "Na4 Sr4 B20 O36",
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"spacegroup": 14
},
{
"id": "mp-26629",
"created_at": "2022-09-04T14:42:50.321497Z",
"structure_string": "Li2 Ti2 P4 O14\n1.0\n8.288106 0.000000 0.000000\n0.000000 4.948646 0.000000\n0.000000 2.278037 6.669569\nLi Ti P O\n2 2 4 14\ndirect\n0.695132 0.193384 0.321155 Li\n0.195132 0.806616 0.678845 Li\n0.558851 0.791070 0.727841 Ti\n0.058851 0.208930 0.272159 Ti\n0.377233 0.403920 0.474877 P\n0.877233 0.596080 0.525123 P\n0.769394 0.215893 0.917868 P\n0.269394 0.784107 0.082132 P\n0.121578 0.601235 0.077890 O\n0.020750 0.801439 0.490059 O\n0.520750 0.198561 0.509941 O\n0.714945 0.751644 0.508296 O\n0.621578 0.398765 0.922110 O\n0.901158 0.399221 0.756848 O\n0.358323 0.867778 0.881398 O\n0.858323 0.132222 0.118602 O\n0.380898 0.602490 0.602936 O\n0.401158 0.600779 0.243152 O\n0.225083 0.042921 0.144432 O\n0.725083 0.957079 0.855568 O\n0.214945 0.248356 0.491704 O\n0.880898 0.397510 0.397064 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Li-O-P-Ti",
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"formula_full": "Li2 Ti2 P4 O14",
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"spacegroup": 4
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{
"id": "mp-1190219",
"created_at": "2022-09-04T14:42:50.357199Z",
"structure_string": "Li8 H4 N4\n1.0\n4.909856 0.000000 0.000000\n0.000000 4.909856 0.000000\n0.000000 0.000000 5.350105\nLi H N\n8 4 4\ndirect\n0.000000 0.000000 0.501925 Li\n0.000000 0.000000 0.001925 Li\n0.500000 0.500000 0.508701 Li\n0.500000 0.500000 0.008701 Li\n0.500000 0.000000 0.471181 Li\n0.000000 0.500000 0.971181 Li\n0.500000 0.000000 0.045803 Li\n0.000000 0.500000 0.545803 Li\n0.228000 0.460645 0.256661 H\n0.772000 0.539355 0.256661 H\n0.460645 0.772000 0.756661 H\n0.539355 0.228000 0.756661 H\n0.250188 0.744579 0.757635 N\n0.749812 0.255421 0.757635 N\n0.744579 0.749812 0.257635 N\n0.255421 0.250188 0.257635 N\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.488183965116044,
"density_atomic": 0.12405668365319762,
"volume": 128.9733009849614,
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"formula_full": "Li8 H4 N4",
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"spacegroup": 84
},
{
"id": "mp-865899",
"created_at": "2022-09-04T14:42:50.368569Z",
"structure_string": "Ti3 Os1\n1.0\n0.000000 3.156788 3.156788\n3.156788 0.000000 3.156788\n3.156788 3.156788 0.000000\nTi Os\n3 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Os\n",
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"density": 8.810681744826796,
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"volume": 62.9167450597822,
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"formula_full": "Ti3 Os1",
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{
"id": "mp-1519269",
"created_at": "2022-09-04T14:42:50.370332Z",
"structure_string": "Ba2 Sr2 Nd2 Bi2 O12\n1.0\n6.154814 0.000826 0.012999\n0.004695 6.228917 -0.012339\n0.024070 -0.012252 8.750889\nBa Sr Nd Bi O\n2 2 2 2 12\ndirect\n0.993384 0.031824 0.249917 Ba\n0.006616 0.968176 0.750083 Ba\n0.509239 0.539245 0.251497 Sr\n0.490761 0.460755 0.748503 Sr\n0.500000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.200071 0.223379 0.957223 O\n0.307468 0.717125 0.549018 O\n0.799929 0.776621 0.042777 O\n0.692532 0.282875 0.450982 O\n0.279823 0.697511 0.949651 O\n0.222725 0.202541 0.537413 O\n0.720177 0.302489 0.050349 O\n0.777275 0.797459 0.462587 O\n0.426994 0.956890 0.261410 O\n0.094774 0.485043 0.237844 O\n0.573006 0.043110 0.738590 O\n0.905226 0.514957 0.762156 O\n",
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"formula_full": "Ba2 Sr2 Nd2 Bi2 O12",
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{
"id": "mp-1233639",
"created_at": "2022-09-04T14:42:50.508315Z",
"structure_string": "Mg1 Mn9 Cd1 O10\n1.0\n-4.487670 2.648545 1.950208\n3.035934 -5.946746 8.322235\n4.482403 1.882835 2.683447\nMg Mn Cd O\n1 9 1 10\ndirect\n0.594191 0.663156 0.062938 Mg\n0.524230 0.364916 0.291156 Mn\n0.975400 0.052270 0.024271 Mn\n0.455772 0.045884 0.509397 Mn\n0.055348 0.538159 0.150866 Mn\n0.992866 0.209139 0.402500 Mn\n0.496948 0.202633 0.905294 Mn\n0.575139 0.537848 0.669906 Mn\n0.039680 0.389980 0.774179 Mn\n0.956911 0.878275 0.617971 Mn\n0.401940 0.838617 0.188113 Cd\n0.721480 0.040029 0.285583 O\n0.780964 0.368822 0.031881 O\n0.732305 0.190712 0.662340 O\n0.788351 0.523552 0.410717 O\n0.248279 0.211836 0.145770 O\n0.184356 0.904194 0.374633 O\n0.813474 0.689055 0.831680 O\n0.197812 0.043411 0.761528 O\n0.273633 0.379510 0.532385 O\n0.321873 0.529564 0.938321 O\n",
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"formula_full": "Mg1 Mn9 Cd1 O10",
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"spacegroup": 1
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{
"id": "mp-1079330",
"created_at": "2022-09-04T14:42:50.583938Z",
"structure_string": "Mg2 V2 O6\n1.0\n2.668228 -5.133566 0.000000\n2.668228 5.133566 0.000000\n0.000000 0.000000 5.311099\nMg V O\n2 2 6\ndirect\n0.425031 0.574969 0.508387 Mg\n0.574969 0.425031 0.008387 Mg\n0.069775 0.930225 0.512876 V\n0.930225 0.069775 0.012876 V\n0.236771 0.240975 0.760915 O\n0.759025 0.763229 0.760915 O\n0.763229 0.759025 0.260915 O\n0.240975 0.236771 0.260915 O\n0.234341 0.765659 0.520906 O\n0.765659 0.234341 0.020906 O\n",
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"formula_full": "Mg2 V2 O6",
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{
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"structure_string": "Mg8 Bi16 O32\n1.0\n3.465595 5.799352 0.000000\n-3.465595 5.799352 0.000000\n0.000000 3.317882 22.029979\nMg Bi O\n8 16 32\ndirect\n0.846045 0.846045 0.969010 Mg\n0.377530 0.377530 0.873562 Mg\n0.594799 0.594799 0.718261 Mg\n0.125017 0.125017 0.617577 Mg\n0.874607 0.874607 0.375137 Mg\n0.998749 0.998749 0.496300 Mg\n0.621329 0.621329 0.133201 Mg\n0.750855 0.750855 0.253737 Mg\n0.375381 0.871961 0.874321 Bi\n0.246108 0.246108 0.743115 Bi\n0.871961 0.375381 0.874321 Bi\n0.348300 0.348300 0.468908 Bi\n0.127635 0.636915 0.622208 Bi\n0.893098 0.893098 0.777772 Bi\n0.096314 0.096314 0.216530 Bi\n0.636915 0.127635 0.622208 Bi\n0.874028 0.376029 0.375493 Bi\n0.654172 0.654172 0.534885 Bi\n0.376029 0.874028 0.375493 Bi\n0.109411 0.621065 0.126689 Bi\n0.621065 0.109411 0.126689 Bi\n0.400366 0.400366 0.283648 Bi\n0.500538 0.500538 0.002816 Bi\n0.135674 0.135674 0.028218 Bi\n0.683184 0.194724 0.938362 O\n0.556207 0.556207 0.813879 O\n0.194724 0.683184 0.938362 O\n0.683933 0.683933 0.940095 O\n0.060545 0.060545 0.810643 O\n0.433080 0.933647 0.683900 O\n0.532932 0.099357 0.818228 O\n0.293125 0.293125 0.569907 O\n0.933647 0.433080 0.683900 O\n0.211983 0.211983 0.926338 O\n0.442862 0.442862 0.683637 O\n0.099357 0.532932 0.818228 O\n0.150412 0.728244 0.433887 O\n0.836951 0.836951 0.553867 O\n0.265478 0.848808 0.558204 O\n0.051128 0.051128 0.316378 O\n0.728244 0.150412 0.433887 O\n0.964611 0.964611 0.674914 O\n0.173362 0.173362 0.441012 O\n0.848808 0.265478 0.558204 O\n0.578996 0.578996 0.309231 O\n0.898925 0.487900 0.190764 O\n0.017311 0.600063 0.315624 O\n0.815652 0.815652 0.063520 O\n0.487900 0.898925 0.190764 O\n0.698061 0.698061 0.434063 O\n0.915090 0.915090 0.193286 O\n0.600063 0.017311 0.315624 O\n0.296065 0.296065 0.066129 O\n0.789037 0.354098 0.075496 O\n0.448248 0.448248 0.184077 O\n0.354098 0.789037 0.075496 O\n",
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