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{
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{
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"created_at": "2022-09-04T14:36:17.378446Z",
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"structure_string": "Na10 P6 O20\n1.0\n5.353757 0.000000 0.000000\n-2.676878 4.812385 -0.591259\n0.000000 -0.029111 18.579581\nNa P O\n10 6 20\ndirect\n0.346837 0.652353 0.067013 Na\n0.889667 0.928296 0.824542 Na\n0.461372 0.071706 0.675458 Na\n0.194485 0.347648 0.432987 Na\n0.653164 0.347648 0.932987 Na\n0.538629 0.928295 0.324542 Na\n0.000000 0.000000 0.000000 Na\n0.110334 0.071706 0.175458 Na\n0.805516 0.652353 0.567013 Na\n0.500000 0.000000 0.500000 Na\n0.144688 0.336153 0.598714 P\n0.691465 0.336153 0.098714 P\n0.101108 0.500001 0.750000 P\n0.898893 0.500001 0.250000 P\n0.308535 0.663848 0.901285 P\n0.855313 0.663848 0.401286 P\n0.830845 0.248810 0.766643 O\n0.738697 0.584168 0.313811 O\n0.756948 0.594482 0.062883 O\n0.662466 0.405519 0.437117 O\n0.917966 0.248810 0.266644 O\n0.935224 0.267871 0.097115 O\n0.167352 0.732130 0.402885 O\n0.337535 0.594482 0.562883 O\n0.601859 0.909812 0.924894 O\n0.261304 0.415833 0.686189 O\n0.398142 0.090189 0.075106 O\n0.807955 0.909812 0.424894 O\n0.082035 0.751191 0.733356 O\n0.192046 0.090189 0.575106 O\n0.243053 0.405519 0.937117 O\n0.169155 0.751191 0.233356 O\n0.654530 0.415833 0.186189 O\n0.832649 0.267871 0.597115 O\n0.064777 0.732130 0.902884 O\n0.345471 0.584168 0.813811 O\n",
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{
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"updated_at": "2022-09-04T14:36:20.048681Z",
"structure_string": "K6 U6 Si4 O26\n1.0\n9.617710 0.000000 0.000000\n-4.808855 8.329182 -0.000000\n0.000000 -0.000000 8.437848\nK U Si O\n6 6 4 26\ndirect\n0.959566 0.574138 0.750000 K\n0.040433 0.614570 0.250000 K\n0.425862 0.385430 0.750000 K\n0.385429 0.425862 0.250000 K\n0.614570 0.040433 0.750000 K\n0.574137 0.959566 0.250000 K\n0.755757 0.755757 0.000000 U\n1.000000 0.244243 0.000000 U\n0.244243 -0.000000 0.500000 U\n0.244243 -0.000000 0.000000 U\n0.755757 0.755757 0.500000 U\n1.000000 0.244243 0.500000 U\n0.666667 0.333333 0.446046 Si\n0.333333 0.666667 0.946046 Si\n0.666667 0.333333 0.053955 Si\n0.333333 0.666667 0.553955 Si\n0.176993 0.503494 0.489438 O\n0.194561 0.194561 0.500000 O\n0.743889 0.747401 0.750000 O\n0.503494 0.176993 0.989438 O\n0.673498 0.496505 0.510562 O\n0.003511 0.256111 0.750000 O\n0.252599 0.996488 0.750000 O\n0.823007 0.326502 0.510562 O\n0.194561 0.194561 0.000000 O\n0.747400 0.743889 0.250000 O\n0.176993 0.503494 0.010562 O\n0.496504 0.673498 0.489438 O\n0.256111 0.003512 0.250000 O\n0.496504 0.673498 0.010562 O\n0.823007 0.326502 0.989438 O\n0.673498 0.496505 0.989438 O\n1.000000 0.805438 0.500000 O\n0.503494 0.176993 0.510562 O\n0.805438 -0.000000 0.500000 O\n0.666667 0.333333 0.250000 O\n1.000000 0.805438 0.000000 O\n0.326502 0.823007 0.489438 O\n0.326502 0.823007 0.010562 O\n0.996488 0.252599 0.250000 O\n0.805438 -0.000000 0.000000 O\n0.333333 0.666667 0.750000 O\n",
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{
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"structure_string": "Tm6 Mn6 O18\n1.0\n6.077632 0.000000 0.000000\n-3.038817 5.263384 0.000000\n0.000000 0.000000 11.415452\nTm Mn O\n6 6 18\ndirect\n0.666666 0.333333 0.727558 Tm\n0.000000 0.000000 0.773282 Tm\n0.333332 0.666667 0.227558 Tm\n0.666666 0.333333 0.227558 Tm\n0.000000 0.000000 0.273282 Tm\n0.333332 0.666667 0.727558 Tm\n0.333502 0.333503 0.497198 Mn\n0.666497 -0.000000 0.497198 Mn\n0.333503 -0.000000 0.997198 Mn\n-0.000000 0.333503 0.997198 Mn\n0.666496 0.666497 0.997198 Mn\n-0.000001 0.666497 0.497198 Mn\n0.304821 0.304821 0.661983 O\n0.638631 -0.000000 0.332772 O\n-0.000001 0.695178 0.661983 O\n0.333332 0.666667 0.017925 O\n0.304822 -0.000000 0.161983 O\n0.000000 0.000000 0.972890 O\n0.695177 0.695178 0.161983 O\n-0.000001 0.638631 0.332772 O\n0.361368 -0.000000 0.832772 O\n-0.000000 0.304821 0.161983 O\n0.333332 0.666667 0.517924 O\n-0.000000 0.361368 0.832772 O\n0.695178 -0.000000 0.661983 O\n0.000000 0.000000 0.472890 O\n0.638631 0.638631 0.832772 O\n0.666666 0.333333 0.517924 O\n0.361368 0.361368 0.332772 O\n0.666666 0.333333 0.017925 O\n",
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{
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"created_at": "2022-09-04T14:36:02.030186Z",
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"structure_string": "Hg2 H16 C4 Br6 N2\n1.0\n6.400658 0.000000 0.000000\n0.000000 6.729570 -0.780066\n0.000000 0.073447 10.163604\nHg H C Br N\n2 16 4 6 2\ndirect\n0.750000 0.570962 0.138210 Hg\n0.250000 0.429039 0.861789 Hg\n0.616984 0.979128 0.826122 H\n0.889523 0.155558 0.610161 H\n0.116984 0.020872 0.173877 H\n0.610477 0.155558 0.610161 H\n0.250000 0.232933 0.170780 H\n0.611076 0.780584 0.612687 H\n0.388925 0.219416 0.387312 H\n0.250000 0.964209 0.527552 H\n0.750000 0.767067 0.829219 H\n0.750000 0.035791 0.472447 H\n0.888925 0.780584 0.612687 H\n0.383016 0.020872 0.173877 H\n0.883016 0.979128 0.826122 H\n0.110477 0.844442 0.389838 H\n0.389523 0.844442 0.389838 H\n0.111075 0.219416 0.387312 H\n0.750000 0.065843 0.581095 C\n0.250000 0.934157 0.418905 C\n0.250000 0.129584 0.358706 C\n0.750000 0.870417 0.641293 C\n0.750000 0.432509 0.886648 Br\n0.750000 0.971109 0.131153 Br\n0.250000 0.567492 0.113351 Br\n0.750000 0.480005 0.372121 Br\n0.250000 0.519995 0.627878 Br\n0.250000 0.028891 0.868846 Br\n0.250000 0.097211 0.210075 N\n0.750000 0.902790 0.789924 N\n",
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"structure_string": "Na4 Hg4 Cl12\n1.0\n4.113188 0.000000 0.000000\n-0.000000 8.351051 0.000000\n0.000000 0.000000 15.567650\nNa Hg Cl\n4 4 12\ndirect\n0.250000 0.628671 0.097562 Na\n0.750000 0.871329 0.597562 Na\n0.750000 0.371329 0.902438 Na\n0.250000 0.128671 0.402438 Na\n0.250000 0.656635 0.405996 Hg\n0.750000 0.843365 0.905996 Hg\n0.750000 0.343365 0.594004 Hg\n0.250000 0.156635 0.094004 Hg\n0.750000 0.391554 0.085647 Cl\n0.750000 0.349420 0.436481 Cl\n0.250000 0.108446 0.585647 Cl\n0.750000 0.891554 0.414353 Cl\n0.250000 0.650580 0.563519 Cl\n0.750000 0.458481 0.732617 Cl\n0.250000 0.541519 0.267383 Cl\n0.250000 0.608446 0.914353 Cl\n0.750000 0.849419 0.063519 Cl\n0.750000 -0.041519 0.767383 Cl\n0.250000 0.150580 0.936481 Cl\n0.250000 0.041519 0.232617 Cl\n",
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"created_at": "2022-09-04T14:36:10.841829Z",
"updated_at": "2022-09-04T14:36:10.841856Z",
"structure_string": "Sr4 H8 O8\n1.0\n9.881477 0.000000 0.000000\n0.000000 6.041737 0.000000\n0.000000 0.000000 3.912510\nSr H O\n4 8 8\ndirect\n0.658084 0.397896 0.250000 Sr\n0.158084 0.102104 0.250000 Sr\n0.338685 0.602125 0.750000 Sr\n0.838685 0.897876 0.750000 Sr\n0.523761 0.128443 0.750000 H\n0.023761 0.371557 0.750000 H\n0.972994 0.628503 0.250000 H\n0.472994 0.871498 0.250000 H\n0.090412 0.684044 0.750000 H\n0.406362 0.184078 0.250000 H\n0.906363 0.315922 0.250000 H\n0.590412 0.815957 0.750000 H\n0.122714 0.373912 0.750000 O\n0.892325 0.154038 0.250000 O\n0.392325 0.345962 0.250000 O\n0.104434 0.845930 0.750000 O\n0.604434 0.654071 0.750000 O\n0.874041 0.626055 0.250000 O\n0.374041 0.873946 0.250000 O\n0.622714 0.126088 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 3.4588152469480864,
"density_atomic": 0.08562308170315305,
"volume": 233.58187537956255,
"volume_molar": 7.033314662602521,
"formula_full": "Sr4 H8 O8",
"formula_reduced": "Sr(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.613674662,
"spacegroup": 62
},
{
"id": "jvasp-89762",
"created_at": "2022-09-04T14:36:15.044894Z",
"updated_at": "2022-09-04T14:36:15.044928Z",
"structure_string": "Li2 Mg8 H26 Os4\n1.0\n4.719351 0.000000 -0.000000\n-2.359676 4.087066 -0.000000\n0.000000 -0.000000 18.376377\nLi Mg H Os\n2 8 26 4\ndirect\n0.333322 0.666644 0.250000 Li\n0.666678 0.333356 0.750000 Li\n-0.000001 -0.000001 0.350255 Mg\n0.000001 0.000001 0.649745 Mg\n0.000001 0.000001 0.850255 Mg\n-0.000001 -0.000001 0.149745 Mg\n0.333335 0.666670 0.947444 Mg\n0.666665 0.333331 0.052556 Mg\n0.666665 0.333331 0.447444 Mg\n0.333335 0.666670 0.552556 Mg\n0.500006 0.000012 0.161625 H\n-0.000024 0.499986 0.161624 H\n0.500010 0.499986 0.338376 H\n0.500006 0.000012 0.338375 H\n-0.000024 0.499986 0.338376 H\n0.499990 0.500015 0.661624 H\n0.333332 0.666666 0.394997 H\n0.000024 0.500015 0.661624 H\n0.000005 0.000010 0.250000 H\n-0.000005 -0.000010 0.750000 H\n0.500010 0.499986 0.161624 H\n0.666667 0.333335 0.605003 H\n0.499994 -0.000012 0.661625 H\n0.000024 0.500015 0.838376 H\n0.163733 0.836265 0.051208 H\n0.499990 0.500015 0.838376 H\n0.672531 0.836265 0.051208 H\n0.163734 0.327468 0.051208 H\n0.666667 0.333335 0.894997 H\n0.327468 0.163736 0.948792 H\n0.836266 0.672533 0.948793 H\n0.836266 0.163736 0.948792 H\n0.327468 0.163736 0.551208 H\n0.836266 0.672533 0.551208 H\n0.836266 0.163736 0.551208 H\n0.672531 0.836265 0.448792 H\n0.163734 0.327468 0.448793 Os\n0.163733 0.836265 0.448792 Os\n0.499994 -0.000012 0.838375 Os\n0.333332 0.666666 0.105003 Os\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mg",
"H",
"Os"
],
"chemical_system": "H-Li-Mg-Os",
"density": 4.663522170569349,
"density_atomic": 0.11285119682644626,
"volume": 354.44905437304277,
"volume_molar": 5.336355244208393,
"formula_full": "Li2 Mg8 H26 Os4",
"formula_reduced": "LiMg4H13Os2",
"formula_anonymous": "AB2C4D13",
"energy_above_hull": 2.6791873100000005,
"spacegroup": 1
}
]
}