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{
"id": "jvasp-11046",
"created_at": "2022-09-04T14:37:19.707826Z",
"updated_at": "2022-09-04T14:37:19.707836Z",
"structure_string": "Sr4 Mn2 Cu2 S2 O6\n1.0\n3.877164 0.000000 -0.000000\n-0.000000 3.877164 -0.000000\n0.000000 0.000000 15.832524\nSr Mn Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184270 Sr\n0.000000 0.500000 0.815730 Sr\n0.500000 0.000000 0.413700 Sr\n0.000000 0.500000 0.586300 Sr\n0.000000 0.500000 0.305932 Mn\n0.500000 0.000000 0.694068 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092040 S\n0.500000 0.000000 0.907960 S\n0.500000 0.500000 0.288580 O\n0.000000 0.000000 0.288580 O\n0.000000 0.000000 0.711420 O\n0.500000 0.500000 0.711420 O\n0.000000 0.500000 0.430437 O\n0.500000 0.000000 0.569563 O\n",
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{
"id": "jvasp-62513",
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"updated_at": "2022-09-04T14:35:48.193414Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n0.000000 4.039934 0.074966\n6.189252 0.000000 0.000000\n0.000000 -0.353904 -9.049563\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718728 0.647319 0.126651 H\n0.281272 0.147319 0.873348 H\n0.364206 0.793168 0.049680 H\n0.635794 0.293168 0.950319 H\n0.718666 0.939146 0.126586 H\n0.281334 0.439146 0.873413 H\n0.138984 0.793270 0.584827 Au\n0.861016 0.293270 0.415172 Au\n0.323082 0.793292 0.393976 C\n0.676918 0.293293 0.606023 C\n0.565659 0.793225 0.136823 C\n0.434340 0.293225 0.863177 C\n0.430302 0.793275 0.277389 N\n0.569698 0.293275 0.722610 N\n0.920712 0.793212 0.812966 Cl\n0.079288 0.293212 0.187034 Cl\n",
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"volume_molar": 8.510511993785538,
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{
"id": "jvasp-85712",
"created_at": "2022-09-04T14:35:47.487165Z",
"updated_at": "2022-09-04T14:35:47.487188Z",
"structure_string": "Ca2 H4 C2 Cl2 O6\n1.0\n-3.426670 3.668058 3.949487\n3.479022 -3.668058 3.481189\n3.426670 3.668058 -3.949487\nCa H C Cl O\n2 4 2 2 6\ndirect\n0.863983 0.113907 0.249926 Ca\n0.136018 0.886093 0.750074 Ca\n0.816127 0.154236 0.786693 H\n0.632456 0.845764 0.661891 H\n0.183873 0.845764 0.213307 H\n0.367544 0.154236 0.338110 H\n0.394176 0.500000 0.894176 C\n0.605824 0.500000 0.105824 C\n0.237454 0.592152 0.354698 Cl\n0.762547 0.407848 0.645302 Cl\n0.428029 0.730279 0.935670 O\n0.205390 0.269721 0.697749 O\n0.571972 0.269721 0.064330 O\n0.794610 0.730279 0.302251 O\n0.807833 -0.000000 0.807833 O\n0.192168 -0.000000 0.192168 O\n",
"nsites": 16,
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"elements": [
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{
"id": "jvasp-10775",
"created_at": "2022-09-04T14:38:15.180558Z",
"updated_at": "2022-09-04T14:38:15.180584Z",
"structure_string": "Ba2 Zn2 C2 O6 F4\n1.0\n2.448658 -4.241199 -0.000000\n2.448657 4.241199 0.000000\n0.000000 -0.000000 9.826677\nBa Zn C O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666668 0.750000 Zn\n0.666668 0.333333 0.250000 Zn\n0.666668 0.333333 0.750000 C\n0.333333 0.666668 0.250000 C\n0.275167 0.896811 0.250000 O\n0.378356 0.275167 0.750000 O\n0.621645 0.724834 0.250000 O\n0.724834 0.103190 0.750000 O\n0.103190 0.378356 0.250000 O\n0.896811 0.621645 0.750000 O\n0.666668 0.333333 0.457387 F\n0.333333 0.666668 0.957387 F\n0.666668 0.333333 0.042613 F\n0.333333 0.666668 0.542613 F\n",
"nsites": 16,
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{
"id": "jvasp-101372",
"created_at": "2022-09-04T14:36:31.669246Z",
"updated_at": "2022-09-04T14:36:31.669271Z",
"structure_string": "Rb4 Er4 Se4 Cl8 O12\n1.0\n6.511818 0.000000 -0.815699\n0.000000 6.926431 0.000000\n-0.012108 0.000000 16.615293\nRb Er Se Cl O\n4 4 4 8 12\ndirect\n0.177675 0.198958 0.940092 Rb\n0.677676 0.301042 0.440092 Rb\n0.822325 0.801042 0.059908 Rb\n0.322325 0.698958 0.559907 Rb\n0.876647 0.653257 0.740402 Er\n0.623353 0.153257 0.759598 Er\n0.123353 0.346743 0.259598 Er\n0.376647 0.846743 0.240402 Er\n0.923590 0.841232 0.297518 Se\n0.423589 0.658768 0.797518 Se\n0.576411 0.341232 0.202482 Se\n0.076410 0.158768 0.702482 Se\n0.674362 0.135681 0.918766 Cl\n0.493494 0.162211 0.604020 Cl\n0.993494 0.337789 0.104020 Cl\n0.006506 0.662211 0.895979 Cl\n0.325638 0.864319 0.081234 Cl\n0.825638 0.635681 0.581233 Cl\n0.506506 0.837789 0.395979 Cl\n0.174362 0.364319 0.418766 Cl\n0.423674 0.169768 0.243251 O\n0.716838 0.851633 0.225295 O\n0.919713 0.975948 0.732208 O\n0.419713 0.524051 0.232208 O\n0.923674 0.330232 0.743251 O\n0.576326 0.830232 0.756749 O\n0.080287 0.024051 0.267792 O\n0.216837 0.648367 0.725295 O\n0.076326 0.669768 0.256749 O\n0.580287 0.475949 0.767792 O\n0.283162 0.148367 0.774705 O\n0.783163 0.351633 0.274705 O\n",
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],
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"volume": 749.3420852831683,
"volume_molar": 14.102010984272388,
"formula_full": "Rb4 Er4 Se4 Cl8 O12",
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},
{
"id": "jvasp-101854",
"created_at": "2022-09-04T14:36:40.363133Z",
"updated_at": "2022-09-04T14:36:40.363151Z",
"structure_string": "H2 C6 S4 N2 O2\n1.0\n4.127794 -0.002097 0.356320\n0.113596 4.425245 0.046546\n-0.027881 -0.066929 12.106913\nH C S N O\n2 6 4 2 2\ndirect\n0.921696 0.730591 0.361114 H\n0.421681 0.730600 0.861114 H\n0.857660 0.688396 0.197195 C\n0.357649 0.688405 0.697195 C\n0.389645 0.165489 0.806716 C\n0.889657 0.165480 0.306717 C\n0.734356 0.372850 0.225102 C\n0.234346 0.372859 0.725101 C\n0.464072 0.296460 0.930161 S\n0.964076 0.296451 0.430162 S\n0.916792 0.793562 0.067931 S\n0.416790 0.793569 0.567931 S\n0.895441 0.860450 0.289915 N\n0.395423 0.860459 0.789915 N\n0.482864 0.293576 0.188113 O\n0.982852 0.293583 0.688111 O\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.07233013977342088,
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"formula_full": "H2 C6 S4 N2 O2",
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{
"id": "jvasp-58253",
"created_at": "2022-09-04T14:37:44.899274Z",
"updated_at": "2022-09-04T14:37:44.899303Z",
"structure_string": "Ba2 Al2 B2 O6 F4\n1.0\n2.459984 -4.260816 0.000000\n2.459984 4.260817 -0.000000\n-0.000000 0.000000 9.419882\nBa Al B O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666666 0.333332 0.250000 Al\n0.333332 0.666666 0.750000 Al\n0.333332 0.666666 0.250000 B\n0.666666 0.333332 0.750000 B\n0.327111 0.383050 0.250000 O\n0.616948 0.944059 0.250000 O\n0.944059 0.327110 0.750000 O\n0.383051 0.055939 0.750000 O\n0.055939 0.672889 0.250000 O\n0.672888 0.616948 0.750000 O\n0.666666 0.333332 0.052240 F\n0.333332 0.666666 0.552240 F\n0.666666 0.333332 0.447760 F\n0.333332 0.666666 0.947760 F\n",
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{
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"created_at": "2022-09-04T14:36:20.917823Z",
"updated_at": "2022-09-04T14:36:20.917846Z",
"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n4.796747 -0.295323 1.646984\n-0.942251 4.941394 1.661357\n0.075451 -0.136365 7.350992\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.756391 0.388236 0.173680 Li\n0.002894 0.001450 0.994801 V\n0.000496 -0.006365 0.506123 Fe\n0.675029 0.365865 0.759459 P\n0.319279 0.637202 0.240754 P\n0.355182 0.214793 0.917218 O\n0.759988 0.237051 0.594753 O\n0.682744 0.666513 0.674430 O\n0.107018 0.665829 0.128569 O\n0.854209 0.316748 -0.102470 O\n0.327655 0.337392 0.326342 O\n0.252512 0.776649 0.399297 O\n0.636975 0.774817 0.077120 O\n0.871895 0.062065 0.257070 F\n0.127542 0.946336 0.741441 F\n",
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{
"id": "jvasp-112554",
"created_at": "2022-09-04T14:38:42.173594Z",
"updated_at": "2022-09-04T14:38:42.173604Z",
"structure_string": "Na2 Ca2 Be4 B4 O12 F2\n1.0\n4.645623 0.006918 0.006006\n-2.326351 4.021189 0.006006\n0.011625 0.020190 14.149572\nNa Ca Be B O F\n2 2 4 4 12 2\ndirect\n0.110851 0.119690 0.362721 Na\n0.119689 0.110851 0.862721 Na\n0.114577 0.096296 0.611792 Ca\n0.096296 0.114578 0.111793 Ca\n0.740945 0.421396 0.474075 Be\n0.421395 0.740946 0.974075 Be\n0.792115 0.428663 0.249035 Be\n0.428662 0.792116 0.749035 Be\n0.771765 0.408249 0.000555 B\n0.408248 0.771765 0.500555 B\n0.475678 0.780417 0.222804 B\n0.780416 0.475679 0.722804 B\n0.747942 0.755679 0.731701 O\n0.089778 0.525450 0.695494 O\n0.525450 0.089779 0.195494 O\n0.505359 0.167635 0.735857 O\n0.167634 0.505360 0.235857 O\n0.755678 0.747944 0.231701 O\n0.444103 0.495356 0.495572 O\n0.099977 0.742468 0.485732 O\n0.079870 0.671758 0.025186 O\n0.671757 0.079871 0.525186 O\n0.495354 0.444104 0.995572 O\n0.742466 0.099978 0.985732 O\n0.698875 0.311705 0.361076 F\n0.311704 0.698876 0.861076 F\n",
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{
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"created_at": "2022-09-04T14:37:54.669996Z",
"updated_at": "2022-09-04T14:37:54.670021Z",
"structure_string": "Na2 H12 C2 N4 Cl2 O4\n1.0\n-0.000001 5.068541 0.000021\n6.426169 0.000000 -0.039771\n-3.136918 -2.534306 -8.713843\nNa H C N Cl O\n2 12 2 4 2 4\ndirect\n0.686651 0.737192 0.000525 Na\n0.686131 0.262811 0.999480 Na\n0.122652 0.457368 0.912833 H\n0.014062 0.109570 0.667371 H\n0.573962 0.538515 0.637977 H\n0.906086 0.667362 0.530178 H\n0.539198 0.883237 0.513147 H\n0.204230 0.953460 0.911093 H\n0.375924 0.332640 0.469826 H\n0.935979 0.461488 0.362030 H\n0.346675 0.890427 0.332622 H\n0.293137 0.046533 0.088905 H\n0.209828 0.542641 0.087163 H\n0.026065 0.116759 0.486850 H\n0.639374 0.668535 0.325498 C\n0.313894 0.331459 0.674503 C\n0.105669 0.169810 0.603339 N\n0.438250 0.400099 0.586477 N\n0.502306 0.830181 0.396657 N\n0.851755 0.599897 0.413527 N\n0.025712 0.107791 0.235887 Cl\n0.789815 0.892220 0.764113 Cl\n0.572750 0.584318 0.180233 O\n0.370002 -0.000004 -0.000000 O\n0.040024 0.500008 -0.000000 O\n0.392531 0.415678 0.819767 O\n",
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{
"id": "jvasp-62553",
"created_at": "2022-09-04T14:35:55.045666Z",
"updated_at": "2022-09-04T14:35:55.045694Z",
"structure_string": "Na2 Ca2 Be4 B4 O12 F2\n1.0\n14.187383 -0.028731 0.000019\n-0.009327 4.661592 0.000002\n-0.004658 2.330797 4.033996\nNa Ca Be B O F\n2 2 4 4 12 2\ndirect\n0.862721 0.888899 0.991358 Na\n0.362721 0.880262 0.008641 Na\n0.611799 0.903644 0.982562 Ca\n0.111799 0.886208 0.017439 Ca\n0.974239 0.258076 0.319927 Be\n0.474238 0.578002 0.680077 Be\n0.748880 0.208850 0.362940 Be\n0.248880 0.571795 0.637058 Be\n0.722517 0.525741 0.694804 B\n0.000836 0.590614 0.637493 B\n0.222518 0.220547 0.305196 B\n0.500836 0.228105 0.362510 B\n0.235218 0.494701 0.338661 O\n0.735219 0.833363 0.661338 O\n0.231073 0.253474 0.993460 O\n0.731071 0.246929 0.006544 O\n0.486332 0.257919 0.640368 O\n0.986333 0.898284 0.359635 O\n0.524572 0.920454 0.406849 O\n0.496201 0.503544 0.050803 O\n0.996200 0.554348 0.949197 O\n0.696140 0.476496 0.435236 O\n0.024571 0.327304 0.593154 O\n0.196140 0.911739 0.564760 O\n0.361119 0.684602 0.614903 F\n0.861120 0.299494 0.385099 F\n",
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{
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"created_at": "2022-09-04T14:38:31.303275Z",
"updated_at": "2022-09-04T14:38:31.303292Z",
"structure_string": "Rb2 Zn2 H4 Se4 Br2 O12\n1.0\n0.000000 6.510348 0.011376\n6.132864 0.000000 0.000000\n0.000000 -2.430922 -10.564017\nRb Zn H Se Br O\n2 2 4 4 2 12\ndirect\n0.000000 0.833424 0.250000 Rb\n0.000000 0.166575 0.750000 Rb\n0.500000 0.451325 0.250000 Zn\n0.500000 0.548675 0.750000 Zn\n0.071595 0.344074 0.091298 H\n0.928406 0.344074 0.408701 H\n0.071595 0.655925 0.591298 H\n0.928406 0.655925 0.908702 H\n0.705357 0.311747 0.013766 Se\n0.294643 0.311747 0.486234 Se\n0.705358 0.688252 0.513766 Se\n0.294643 0.688252 0.986234 Se\n0.500000 0.951541 0.750000 Br\n0.500000 0.048458 0.250000 Br\n0.968009 0.217109 0.078936 O\n0.683972 0.520509 0.115086 O\n0.242698 0.547554 0.114957 O\n0.757302 0.547554 0.385043 O\n0.316029 0.520509 0.384914 O\n0.031991 0.217109 0.421064 O\n0.968009 0.782891 0.578936 O\n0.683972 0.479491 0.615086 O\n0.242698 0.452445 0.614957 O\n0.757303 0.452445 0.885043 O\n0.316029 0.479491 0.884914 O\n0.031992 0.782891 0.921064 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Rb",
"Zn",
"H",
"Se",
"Br",
"O"
],
"chemical_system": "Br-H-O-Rb-Se-Zn",
"density": 3.8338060984010807,
"density_atomic": 0.06166679550265065,
"volume": 421.62074075800535,
"volume_molar": 9.765613262231449,
"formula_full": "Rb2 Zn2 H4 Se4 Br2 O12",
"formula_reduced": "RbZnH2Se2BrO6",
"formula_anonymous": "ABCD2E2F6",
"energy_above_hull": 1.7815255567948711,
"spacegroup": 13
}
]
}