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"results": [
{
"id": "jvasp-98566",
"created_at": "2022-09-04T14:37:41.385096Z",
"updated_at": "2022-09-04T14:37:41.385129Z",
"structure_string": "Hg24 Bi4 Sb16 Br28\n1.0\n13.267156 0.000000 0.000000\n-0.000000 13.267156 -0.000000\n-0.000000 -0.000000 13.267156\nHg Bi Sb Br\n24 4 16 28\ndirect\n0.182630 0.299895 0.445272 Hg\n0.200105 0.945272 0.182630 Hg\n0.700105 0.945272 0.317370 Hg\n0.317370 0.799895 0.445272 Hg\n0.554728 0.682630 0.200105 Hg\n0.445272 0.317370 0.799895 Hg\n0.054728 0.817370 0.799895 Hg\n0.299895 0.054728 0.682630 Hg\n0.182630 0.200105 0.945272 Hg\n0.799895 0.445272 0.317370 Hg\n0.682630 0.299895 0.054728 Hg\n0.817370 0.799895 0.054728 Hg\n0.700105 0.554728 0.817370 Hg\n0.682630 0.200105 0.554728 Hg\n0.054728 0.682630 0.299895 Hg\n0.817370 0.700105 0.554728 Hg\n0.299895 0.445272 0.182630 Hg\n0.945272 0.182630 0.200105 Hg\n0.554728 0.817370 0.700105 Hg\n0.445272 0.182630 0.299895 Hg\n0.799895 0.054728 0.817370 Hg\n0.200105 0.554728 0.682630 Hg\n0.317370 0.700105 0.945272 Hg\n0.945272 0.317370 0.700105 Hg\n0.500000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.740161 0.759839 0.240161 Sb\n0.259839 0.259839 0.259839 Sb\n0.759839 0.259839 0.240161 Sb\n0.133969 0.133969 0.133969 Sb\n0.866032 0.866032 0.866032 Sb\n0.759839 0.240161 0.740161 Sb\n0.240161 0.740161 0.759839 Sb\n0.366032 0.633969 0.133969 Sb\n0.633969 0.133969 0.366032 Sb\n0.366032 0.866032 0.633969 Sb\n0.633969 0.366032 0.866032 Sb\n0.133969 0.366032 0.633969 Sb\n0.740161 0.740161 0.740161 Sb\n0.240161 0.759839 0.259839 Sb\n0.866032 0.633969 0.366032 Sb\n0.259839 0.240161 0.759839 Sb\n0.044555 0.055739 0.707534 Br\n0.292467 0.544555 0.444261 Br\n0.207534 0.044555 0.444261 Br\n0.207534 0.455445 0.944262 Br\n0.944262 0.292467 0.955445 Br\n0.955445 0.555739 0.792467 Br\n0.044555 0.444261 0.207534 Br\n0.555739 0.707534 0.455445 Br\n0.055739 0.792467 0.544555 Br\n0.792467 0.955445 0.555739 Br\n0.555739 0.792467 0.955445 Br\n0.792467 0.544555 0.055739 Br\n0.000000 0.500000 0.500000 Br\n0.055739 0.707534 0.044555 Br\n0.500000 0.000000 0.500000 Br\n0.944262 0.207534 0.455445 Br\n0.955445 0.944262 0.292467 Br\n0.292467 0.955445 0.944262 Br\n0.707534 0.044555 0.055739 Br\n0.455445 0.944262 0.207534 Br\n0.000000 0.000000 0.000000 Br\n0.544555 0.444261 0.292467 Br\n0.444261 0.207534 0.044555 Br\n0.544555 0.055739 0.792467 Br\n0.455445 0.555739 0.707534 Br\n0.707534 0.455445 0.555739 Br\n0.444261 0.292467 0.544555 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 72,
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"elements": [
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],
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"density_atomic": 0.030831807739451156,
"volume": 2335.2506803508527,
"volume_molar": 19.532233759664724,
"formula_full": "Hg24 Bi4 Sb16 Br28",
"formula_reduced": "Hg6BiSb4Br7",
"formula_anonymous": "AB4C6D7",
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"spacegroup": 205
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{
"id": "jvasp-29420",
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"updated_at": "2022-09-04T14:37:58.930011Z",
"structure_string": "Ag2 Bi2 S2 Cl4\n1.0\n4.036907 -0.000000 0.000000\n-2.018453 6.900711 -0.000000\n-0.000000 -0.000000 8.729614\nAg Bi S Cl\n2 2 2 4\ndirect\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.287556 0.575110 0.750000 Bi\n0.712446 0.424890 0.250000 Bi\n0.919064 0.838123 0.750000 S\n0.080938 0.161876 0.250000 S\n0.658210 0.316418 0.564365 Cl\n0.341791 0.683582 0.435634 Cl\n0.341791 0.683582 0.064365 Cl\n0.658210 0.316418 0.935634 Cl\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:37:51.307419Z",
"updated_at": "2022-09-04T14:37:51.307451Z",
"structure_string": "Sm2 Zn2 P2 O2\n1.0\n3.894797 0.004055 9.811714\n1.879494 3.411298 9.811714\n0.006856 0.004055 10.556473\nSm Zn P O\n2 2 2 2\ndirect\n0.380632 0.380634 0.380631 Sm\n0.619367 0.619370 0.619366 Sm\n0.196542 0.196543 0.196542 Zn\n0.803457 0.803460 0.803455 Zn\n0.112938 0.112939 0.112938 P\n0.887061 0.887065 0.887059 P\n0.694756 0.694759 0.694754 O\n0.305244 0.305245 0.305243 O\n",
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{
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"created_at": "2022-09-04T14:37:58.849168Z",
"updated_at": "2022-09-04T14:37:58.849192Z",
"structure_string": "Li4 Cu2 P2 O8\n1.0\n0.000000 6.145967 -0.036813\n4.943726 0.000000 0.000000\n0.000000 -0.247421 -5.407293\nLi Cu P O\n4 2 2 8\ndirect\n0.003819 0.993617 0.834288 Li\n0.250498 0.494355 0.654217 Li\n0.749502 0.994356 0.345782 Li\n0.996182 0.493616 0.165711 Li\n0.494513 0.516526 0.125949 Cu\n0.505487 0.016526 -0.125949 Cu\n0.238362 0.989614 0.340256 P\n0.761639 0.489614 0.659743 P\n0.036218 0.095294 0.187491 O\n0.232726 0.094450 0.610360 O\n0.241233 0.674704 0.333718 O\n0.453342 0.095407 0.227475 O\n0.546658 0.595407 0.772524 O\n0.758768 0.174704 0.666281 O\n0.767274 0.594450 0.389639 O\n0.963782 0.595294 0.812508 O\n",
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{
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"updated_at": "2022-09-04T14:37:51.290189Z",
"structure_string": "Ca2 Ni2 Ge2 H2\n1.0\n3.984147 -0.000000 -0.000000\n0.000000 3.984147 0.000000\n-0.000000 -0.000000 7.748305\nCa Ni Ge H\n2 2 2 2\ndirect\n0.750001 0.750001 0.848997 Ca\n0.250000 0.250000 0.151003 Ca\n0.750001 0.250000 0.500000 Ni\n0.250000 0.750001 0.500000 Ni\n0.750001 0.750001 0.338279 Ge\n0.250000 0.250000 0.661721 Ge\n0.750001 0.250000 0.000000 H\n0.250000 0.750001 0.000000 H\n",
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{
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"created_at": "2022-09-04T14:37:38.767663Z",
"updated_at": "2022-09-04T14:37:38.767688Z",
"structure_string": "Sc4 V2 B4 Ir10\n1.0\n9.296206 0.000000 0.000000\n0.000000 9.296206 -0.000000\n0.000000 0.000000 3.160453\nSc V B Ir\n4 2 4 10\ndirect\n0.176087 0.676088 0.000000 Sc\n0.823913 0.323913 0.000000 Sc\n0.323913 0.176087 0.000000 Sc\n0.676088 0.823913 0.000000 Sc\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.122268 0.377732 0.000000 B\n0.622269 0.122268 0.000000 B\n0.377732 0.877732 0.000000 B\n0.877732 0.622269 0.000000 B\n0.215045 0.928611 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.715045 0.571389 0.500000 Ir\n0.571389 0.284955 0.500000 Ir\n0.428611 0.715045 0.500000 Ir\n0.284955 0.428611 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.928611 0.784955 0.500000 Ir\n0.784955 0.071389 0.500000 Ir\n0.071389 0.215045 0.500000 Ir\n",
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{
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"updated_at": "2022-09-04T14:38:00.365050Z",
"structure_string": "Mo3 W1 Se6 S2\n1.0\n3.290604 0.000000 0.000000\n-1.645302 2.849751 -0.000023\n-0.000002 -0.000300 34.977378\nMo W Se S\n3 1 6 2\ndirect\n0.333292 0.666586 0.093418 Mo\n0.333352 0.666702 0.471851 Mo\n0.666660 0.333321 0.282651 Mo\n0.666694 0.333389 0.654993 W\n0.333332 0.666665 0.330866 Se\n0.666623 0.333246 0.045257 Se\n0.666681 0.333363 0.423639 Se\n0.666628 0.333256 0.141641 Se\n0.666683 0.333367 0.520052 Se\n0.333324 0.666650 0.234438 Se\n0.333371 0.666743 0.699068 S\n0.333356 0.666713 0.610876 S\n",
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{
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"created_at": "2022-09-04T14:37:59.665531Z",
"updated_at": "2022-09-04T14:37:59.665552Z",
"structure_string": "Mo2 W1 Se2 S4\n1.0\n3.234674 -0.000000 -0.000001\n-1.617338 2.801304 -0.000015\n-0.000007 -0.000180 29.721439\nMo W Se S\n2 1 2 4\ndirect\n0.333310 0.666622 0.115671 Mo\n0.666686 0.333376 0.346963 Mo\n0.333309 0.666621 0.578317 W\n0.666640 0.333283 0.520568 Se\n0.666648 0.333299 0.635923 Se\n0.333355 0.666714 0.399197 S\n0.666641 0.333284 0.063577 S\n0.666647 0.333296 0.167888 S\n0.333349 0.666702 0.294735 S\n",
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{
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"updated_at": "2022-09-04T14:37:59.240716Z",
"structure_string": "Ti1 H8 N2 F6\n1.0\n5.745787 0.000185 0.002133\n-2.872733 4.975778 0.000063\n-0.001123 -0.000588 5.003890\nTi H N F\n1 8 2 6\ndirect\n-0.000002 -0.000000 -0.000000 Ti\n0.568459 0.137124 0.747046 H\n0.568446 0.431324 0.747038 H\n0.332720 0.666360 0.526987 H\n0.862644 0.431325 0.747747 H\n0.431552 0.568673 0.252961 H\n0.431545 0.862877 0.252954 H\n0.137357 0.568678 0.252252 H\n0.667282 0.333641 0.473014 H\n0.333301 0.666649 0.320423 N\n0.666700 0.333352 0.679576 N\n0.157864 0.315603 0.787585 F\n0.842133 0.157735 0.212409 F\n0.842137 0.684397 0.212415 F\n0.315357 0.157673 0.212590 F\n0.684645 0.842329 0.787411 F\n0.157867 0.842264 0.787591 F\n",
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{
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"created_at": "2022-09-04T14:37:38.067581Z",
"updated_at": "2022-09-04T14:37:38.067611Z",
"structure_string": "Li2 Nb2 P4 O14\n1.0\n0.000000 4.955068 0.001654\n8.594915 0.000000 0.000000\n0.000000 -2.267932 -6.788817\nLi Nb P O\n2 2 4 14\ndirect\n0.179179 0.206238 0.659678 Li\n0.820822 0.706238 0.340323 Li\n0.205762 0.554703 0.723058 Nb\n0.794239 0.054703 0.276943 Nb\n0.405780 0.879524 0.539686 P\n0.215997 0.264813 0.077875 P\n0.784004 0.764813 0.922126 P\n0.594221 0.379525 0.460315 P\n0.787199 0.523735 0.497512 O\n0.765880 0.228311 0.492534 O\n0.615385 0.879347 0.421097 O\n0.389896 0.116650 0.081954 O\n0.411811 0.391812 0.230839 O\n0.588190 0.891812 0.769162 O\n0.212802 0.023735 0.502489 O\n0.384617 0.379347 0.578904 O\n0.234121 0.728311 0.507467 O\n0.856526 0.843624 0.122400 O\n0.143475 0.343625 0.877601 O\n0.042159 0.734587 0.855722 O\n0.610105 0.616649 0.918047 O\n0.957842 0.234587 0.144279 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Li2 Nb2 P4 O14",
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{
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"created_at": "2022-09-04T14:37:58.695629Z",
"updated_at": "2022-09-04T14:37:58.695640Z",
"structure_string": "Tm2 Fe2 Si2 C1\n1.0\n3.643209 0.000000 1.340605\n1.461039 5.140602 1.650172\n0.009471 -0.017801 5.594930\nTm Fe Si C\n2 2 2 1\ndirect\n0.559511 0.173076 0.707903 Tm\n0.440490 0.826924 0.292097 Tm\n0.201917 0.693267 0.902899 Fe\n0.798084 0.306732 0.097101 Fe\n0.159403 0.391632 0.289563 Si\n0.840597 0.608368 0.710438 Si\n0.000000 0.000000 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:37:37.493956Z",
"updated_at": "2022-09-04T14:37:37.493980Z",
"structure_string": "Na4 Mg2 Al2 F14\n1.0\n6.162167 -0.000000 3.513332\n2.141845 5.939132 3.404033\n-0.006866 -0.001186 7.172739\nNa Mg Al F\n4 2 2 14\ndirect\n0.500000 0.500000 -0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.500000 0.499999 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 0.500000 Mg\n-0.000000 -0.000000 0.500000 Mg\n0.500000 -0.000000 -0.000000 Al\n-0.000000 0.499999 0.500000 Al\n0.913006 0.364392 0.809594 F\n0.086993 0.635607 0.190406 F\n0.586993 0.690405 0.135607 F\n0.299078 0.318414 0.456000 F\n0.249999 0.886283 0.613717 F\n0.573493 0.044000 0.181585 F\n0.799078 0.955999 0.818415 F\n0.926508 0.318414 0.456000 F\n0.700922 0.681585 0.544000 F\n0.426507 0.955999 0.818415 F\n0.200922 0.044000 0.181586 F\n0.073492 0.681585 0.544000 F\n0.750000 0.113716 0.386284 F\n0.413006 0.309594 0.864393 F\n",
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]
}