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{
"id": "jvasp-95133",
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"structure_string": "Re4 Cl10 O8\n1.0\n5.361234 0.034724 0.913612\n1.110679 8.090739 3.385769\n0.159948 0.062308 11.027948\nRe Cl O\n4 10 8\ndirect\n0.211321 0.405616 0.351224 Re\n0.334613 0.893312 0.810415 Re\n0.788678 0.594383 0.648776 Re\n0.665387 0.106687 0.189586 Re\n0.568235 0.109409 0.700734 Cl\n0.979626 0.364142 0.787303 Cl\n0.431764 0.890591 0.299266 Cl\n0.218964 0.928568 0.609456 Cl\n0.020374 0.635857 0.212697 Cl\n0.781036 0.071432 0.390544 Cl\n0.772134 0.373068 0.108657 Cl\n0.583668 0.803350 0.979820 Cl\n0.227866 0.626932 0.891344 Cl\n0.416332 0.196650 0.020180 Cl\n0.479493 0.447414 0.387027 O\n0.983986 0.670280 0.503163 O\n0.702389 0.746288 0.719193 O\n0.073137 0.990524 0.872660 O\n0.297611 0.253712 0.280808 O\n0.926862 0.009476 0.127340 O\n0.016014 0.329720 0.496838 O\n0.520507 0.552586 0.612973 O\n",
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{
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"updated_at": "2022-09-04T14:36:48.007624Z",
"structure_string": "Pd2 Se12 Cl4\n1.0\n0.000000 4.345164 -0.058364\n8.582039 0.000000 0.000000\n0.000000 -2.349220 -12.729882\nPd Se Cl\n2 12 4\ndirect\n-0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.817437 0.620426 0.849209 Se\n0.979343 0.864781 0.644014 Se\n0.187617 0.768199 0.492727 Se\n0.812382 0.268199 0.007272 Se\n0.812382 0.231801 0.507272 Se\n0.187617 0.731801 0.992727 Se\n0.979343 0.635219 0.144014 Se\n0.182562 0.379574 0.150790 Se\n0.020656 0.364781 0.855985 Se\n0.817437 0.879574 0.349209 Se\n0.182562 0.120426 0.650790 Se\n0.020656 0.135219 0.355985 Se\n0.375172 0.466566 0.649684 Cl\n0.624827 0.533434 0.350315 Cl\n0.375172 0.033434 0.149684 Cl\n0.624827 0.966566 0.850315 Cl\n",
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{
"id": "jvasp-97906",
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"updated_at": "2022-09-04T14:36:04.141404Z",
"structure_string": "H28 N4 O24\n1.0\n8.886337 0.000000 0.182031\n0.000000 16.503871 0.000000\n0.039583 0.000000 3.246052\nH N O\n28 4 24\ndirect\n0.633084 0.708065 0.122458 H\n0.512118 0.347983 0.151986 H\n0.805932 0.626336 0.008648 H\n0.976872 0.645410 0.205922 H\n0.023128 0.145410 0.294077 H\n0.194068 0.126336 0.491351 H\n0.487882 0.847983 0.348013 H\n0.429775 0.942477 0.192249 H\n0.423706 0.534337 0.417877 H\n0.112235 0.523680 0.555318 H\n-0.041542 0.553971 -0.063094 H\n0.887765 0.023680 0.944681 H\n0.041542 0.053971 0.563094 H\n0.576295 0.034337 0.082122 H\n0.570225 0.442477 0.307750 H\n0.421428 0.065238 0.249936 H\n0.105224 0.877665 -0.146289 H\n0.301546 0.873310 0.428573 H\n-0.105224 0.377665 0.646289 H\n0.698454 0.373310 0.071426 H\n0.578572 0.565238 0.250063 H\n0.566926 0.654745 0.761334 H\n0.087886 0.457688 -0.097917 H\n0.912115 0.957688 0.597916 H\n0.366916 0.208065 0.377541 H\n0.122268 0.800492 0.564083 H\n0.877732 0.300492 0.935915 H\n0.433074 0.154745 0.738665 H\n0.244649 0.334518 0.192826 N\n0.242499 0.660060 0.443723 N\n0.755351 0.834518 0.307173 N\n0.757501 0.160060 0.056277 N\n0.637033 0.653105 -0.012303 O\n0.399607 0.880994 0.249536 O\n0.532844 0.523109 0.434206 O\n0.032488 0.495994 0.724431 O\n0.097438 0.102952 0.379107 O\n0.967512 -0.004006 0.775568 O\n0.467156 0.023109 0.065793 O\n0.362967 0.153105 0.512302 O\n0.143391 0.859329 0.583442 O\n0.856609 0.359329 0.916557 O\n0.246616 0.408798 0.095436 O\n0.367279 0.292802 0.113130 O\n0.751128 0.086103 0.178626 O\n0.753384 0.908798 0.404563 O\n0.133593 0.300274 0.358731 O\n0.354502 0.695591 0.577352 O\n0.645498 0.195591 0.922646 O\n0.866407 0.800274 0.141268 O\n0.115384 0.697121 0.422961 O\n0.884616 0.197121 0.077039 O\n0.632721 0.792802 0.386869 O\n0.902562 0.602952 0.120893 O\n0.248872 0.586103 0.321373 O\n0.600393 0.380995 0.250463 O\n",
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"formula_full": "H28 N4 O24",
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{
"id": "jvasp-54609",
"created_at": "2022-09-04T14:38:31.378218Z",
"updated_at": "2022-09-04T14:38:31.378254Z",
"structure_string": "K6 Na2 Mo4 O16\n1.0\n6.044619 0.000000 0.000000\n-3.022309 5.176209 -0.037225\n0.000000 -0.108669 15.212547\nK Na Mo O\n6 2 4 16\ndirect\n0.356106 0.652697 0.084107 K\n0.643894 0.347303 0.915893 K\n0.067790 -0.000000 0.250000 K\n0.932211 -0.000000 0.750000 K\n0.703408 0.347303 0.415893 K\n0.296592 0.652697 0.584107 K\n0.000000 0.000000 0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.364051 0.676962 0.360752 Mo\n0.635949 0.323038 0.639248 Mo\n0.687088 0.323038 0.139248 Mo\n0.312912 0.676962 0.860752 Mo\n0.620095 0.358949 0.250277 O\n0.379905 0.641051 0.749723 O\n0.389559 0.161455 0.080578 O\n0.160052 0.863000 0.874785 O\n0.261146 0.641051 0.249723 O\n0.771897 0.161455 0.580578 O\n0.297053 0.136999 0.625215 O\n0.872430 0.627609 0.087298 O\n0.702947 0.863001 0.374785 O\n0.127570 0.372391 0.912701 O\n0.228103 0.838545 0.419422 O\n0.839948 0.136999 0.125215 O\n0.610441 0.838544 0.919422 O\n0.738854 0.358949 0.750277 O\n0.244821 0.372391 0.412701 O\n0.755179 0.627609 0.587299 O\n",
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"density_atomic": 0.05882984091845528,
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"formula_full": "K6 Na2 Mo4 O16",
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{
"id": "jvasp-4714",
"created_at": "2022-09-04T14:37:55.297458Z",
"updated_at": "2022-09-04T14:37:55.297485Z",
"structure_string": "Na2 Yb2 P4 S12\n1.0\n7.185695 -0.050108 -0.089868\n0.204145 7.222423 -0.036813\n2.343764 0.312327 9.139042\nYb Na P S\n2 2 4 12\ndirect\n0.956200 0.118553 0.725824 Yb\n0.043801 0.881447 0.274175 Yb\n0.517013 0.382111 0.313468 Na\n0.482988 0.617889 0.686532 Na\n0.719908 0.021371 0.072139 P\n0.280093 0.978629 0.927861 P\n0.055742 0.608079 0.562350 P\n0.944259 0.391921 0.437650 P\n0.697622 0.297266 0.574775 S\n0.302378 0.702733 0.425225 S\n0.856490 0.817285 0.957271 S\n0.153366 0.189648 0.420838 S\n0.092438 0.486199 0.750471 S\n0.656021 0.248150 0.971938 S\n0.344305 0.995702 0.713495 S\n0.907563 0.513800 0.249529 S\n0.143511 0.182715 0.042729 S\n0.655696 0.004298 0.286505 S\n0.846635 0.810352 0.579162 S\n0.343980 0.751850 0.028062 S\n",
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{
"id": "jvasp-112630",
"created_at": "2022-09-04T14:38:42.308513Z",
"updated_at": "2022-09-04T14:38:42.308537Z",
"structure_string": "Ta1 Nb3 V4 O20\n1.0\n5.614566 -0.000000 0.000000\n0.000000 7.044665 0.012002\n-0.000000 0.005626 12.035649\nTa Nb V O\n1 3 4 20\ndirect\n0.500000 0.838600 0.558825 Ta\n0.500000 0.656871 0.059355 Nb\n-0.000000 0.154738 0.442751 Nb\n-0.000000 0.341915 0.940648 Nb\n0.500000 0.029141 0.844017 V\n0.500000 0.471638 0.346304 V\n-0.000000 0.970712 0.155154 V\n-0.000000 0.529328 0.654101 V\n0.249973 0.500018 0.999465 O\n0.251113 0.656576 0.621633 O\n0.750361 0.842648 0.124739 O\n0.749826 0.157861 0.874169 O\n0.250175 0.157861 0.874169 O\n0.250408 0.345283 0.378529 O\n0.749057 0.999449 0.500744 O\n0.749593 0.345283 0.378529 O\n0.750028 0.500018 0.999465 O\n0.500000 0.523639 0.204001 O\n-0.000000 0.477986 0.795458 O\n-0.000000 0.028243 0.296119 O\n0.748888 0.656576 0.621633 O\n0.500000 0.970209 0.703214 O\n-0.000000 0.319849 0.580738 O\n-0.000000 0.178083 0.077407 O\n0.500000 0.682419 0.421040 O\n0.500000 0.822975 0.922314 O\n0.250944 0.999449 0.500744 O\n0.249640 0.842648 0.124739 O\n",
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{
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"created_at": "2022-09-04T14:38:28.769855Z",
"updated_at": "2022-09-04T14:38:28.769889Z",
"structure_string": "Zn24 N16\n1.0\n8.032756 -0.000000 -2.840008\n-4.016377 6.956570 -2.840008\n-0.000000 -0.000000 8.520024\nZn N\n24 16\ndirect\n0.449904 0.479295 0.228462 Zn\n0.221441 0.271537 0.750831 Zn\n0.020705 0.470609 0.749168 Zn\n0.470609 0.749168 0.020705 Zn\n0.750832 0.221441 0.271537 Zn\n0.029391 0.050096 0.278559 Zn\n0.479295 0.228463 0.449903 Zn\n0.979295 0.529391 0.250831 Zn\n0.278559 0.029391 0.050096 Zn\n0.778559 0.728462 0.249168 Zn\n0.771538 0.550096 0.520704 Zn\n0.550096 0.520705 0.771537 Zn\n0.250831 0.979295 0.529391 Zn\n0.728463 0.249168 0.778558 Zn\n0.949904 0.721441 0.970608 Zn\n0.529392 0.250832 0.979294 Zn\n0.249168 0.778559 0.728462 Zn\n0.721441 0.970609 0.949903 Zn\n0.228462 0.449904 0.479295 Zn\n0.520705 0.771537 0.550096 Zn\n0.749169 0.020705 0.470608 Zn\n0.271537 0.750832 0.221441 Zn\n0.050096 0.278559 0.029391 Zn\n0.970609 0.949904 0.721440 Zn\n0.018295 0.750000 0.768294 N\n0.768295 0.018295 0.750000 N\n0.481705 0.250000 0.731704 N\n0.731705 0.481705 0.250000 N\n0.750000 0.768295 0.018295 N\n0.750000 0.268295 0.518295 N\n0.981705 0.250000 0.231705 N\n0.518295 0.750000 0.268295 N\n0.268295 0.518295 0.749999 N\n0.250000 0.231705 0.981704 N\n-0.000000 0.500000 -0.000000 N\n0.500000 0.000000 -0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.231705 0.981705 0.249999 N\n0.250000 0.731705 0.481704 N\n",
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},
{
"id": "jvasp-85550",
"created_at": "2022-09-04T14:36:18.090749Z",
"updated_at": "2022-09-04T14:36:18.090769Z",
"structure_string": "Rb2 Cd2 H4 I6 O2\n1.0\n5.461390 4.945281 -0.083493\n-5.461390 4.945281 0.083493\n-0.043391 0.000000 8.816563\nRb Cd H I O\n2 2 4 6 2\ndirect\n0.508031 0.719008 0.824673 Rb\n0.280992 0.491969 0.324673 Rb\n0.970706 0.966014 0.496979 Cd\n0.033986 0.029294 -0.003021 Cd\n0.126657 0.487072 0.680231 H\n0.512928 0.873343 0.180232 H\n0.274219 0.351428 0.703001 H\n0.648571 0.725781 0.203001 H\n0.796040 0.614206 0.487487 I\n0.385794 0.203960 0.987487 I\n0.846114 0.171722 0.242853 I\n0.828278 0.153886 0.742853 I\n0.348714 -0.004199 0.486657 I\n0.004199 0.651286 0.986656 I\n0.250620 0.465650 0.650617 O\n0.534349 0.749379 0.150617 O\n",
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"spacegroup": 9
},
{
"id": "jvasp-96729",
"created_at": "2022-09-04T14:35:52.358025Z",
"updated_at": "2022-09-04T14:35:52.358042Z",
"structure_string": "Ba4 Zn8 As8\n1.0\n4.288795 0.000000 0.000000\n-0.000000 10.085852 0.000000\n0.000000 0.000000 11.010424\nBa Zn As\n4 8 8\ndirect\n0.750001 0.753203 0.174493 Ba\n0.750001 0.253203 0.325507 Ba\n0.250000 0.746797 0.674493 Ba\n0.250000 0.246797 0.825507 Ba\n0.250000 0.550693 0.381538 Zn\n0.750001 0.449307 0.618462 Zn\n0.750001 0.401011 0.050220 Zn\n0.750001 0.949307 0.881537 Zn\n0.750001 0.901011 0.449780 Zn\n0.250000 0.098989 0.550220 Zn\n0.250000 0.598989 0.949780 Zn\n0.250000 0.050693 0.118462 Zn\n0.750001 0.649520 0.461334 As\n0.250000 0.850480 0.961334 As\n0.750001 0.149520 0.038666 As\n0.750001 0.522011 0.839610 As\n0.250000 0.477989 0.160389 As\n0.750001 0.022011 0.660389 As\n0.250000 0.977989 0.339610 As\n0.250000 0.350480 0.538665 As\n",
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{
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"created_at": "2022-09-04T14:38:41.480427Z",
"updated_at": "2022-09-04T14:38:41.480453Z",
"structure_string": "Mn1 Cr8 Cu3 S16\n1.0\n6.959776 0.000000 0.000000\n0.000000 6.959776 0.000000\n0.000000 -0.000000 9.835479\nMn Cr Cu S\n1 8 3 16\ndirect\n0.500000 0.500000 0.500000 Mn\n0.753667 0.000000 0.623879 Cr\n0.250992 0.500000 0.123932 Cr\n0.246334 0.000000 0.623879 Cr\n0.749008 0.500000 0.123932 Cr\n0.000000 0.246334 0.376121 Cr\n0.500000 0.749008 0.876068 Cr\n0.500000 0.250992 0.876068 Cr\n0.000000 0.753667 0.376121 Cr\n0.000000 0.500000 0.751655 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.248346 Cu\n0.233600 0.000000 0.382260 S\n0.000000 0.766400 0.617741 S\n0.500000 0.265653 0.116107 S\n0.265653 0.500000 0.883893 S\n0.766400 0.000000 0.382260 S\n0.734348 0.500000 0.883893 S\n0.000000 0.267027 0.135103 S\n0.267027 0.000000 0.864897 S\n0.000000 0.732974 0.135103 S\n0.500000 0.244014 0.626296 S\n0.732974 0.000000 0.864897 S\n0.244014 0.500000 0.373704 S\n0.500000 0.734348 0.116107 S\n0.755986 0.500000 0.373704 S\n0.500000 0.755986 0.626296 S\n0.000000 0.233600 0.617741 S\n",
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"formula_full": "Mn1 Cr8 Cu3 S16",
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{
"id": "jvasp-22709",
"created_at": "2022-09-04T14:36:01.516782Z",
"updated_at": "2022-09-04T14:36:01.516812Z",
"structure_string": "Mg4 As16\n1.0\n5.455491 -0.000000 -0.000000\n0.000000 5.455491 -0.000000\n-0.000000 -0.000000 16.008590\nMg As\n4 16\ndirect\n0.806619 0.806619 0.500000 Mg\n0.693381 0.306619 0.750000 Mg\n0.306619 0.693381 0.250000 Mg\n0.193381 0.193381 0.000000 Mg\n0.473701 0.395418 0.125022 As\n0.604581 0.526299 0.374978 As\n0.938351 0.323960 0.296436 As\n0.061649 0.676040 0.796436 As\n0.323960 0.938351 0.703564 As\n0.823960 0.561649 0.046436 As\n0.176040 0.438351 0.546436 As\n0.438351 0.176040 0.453564 As\n0.526299 0.604581 0.625022 As\n0.676040 0.061649 0.203564 As\n0.026299 0.895418 0.124978 As\n0.973700 0.104581 0.624978 As\n0.895418 0.026299 0.875022 As\n0.395418 0.473701 0.874978 As\n0.561649 0.823960 0.953564 As\n0.104581 0.973700 0.375022 As\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Mg",
"As"
],
"chemical_system": "As-Mg",
"density": 4.516705786976228,
"density_atomic": 0.041976790171092876,
"volume": 476.45377167911494,
"volume_molar": 14.346358393422658,
"formula_full": "Mg4 As16",
"formula_reduced": "MgAs4",
"formula_anonymous": "AB4",
"energy_above_hull": 1.74444921,
"spacegroup": 92
},
{
"id": "jvasp-29462",
"created_at": "2022-09-04T14:37:01.376451Z",
"updated_at": "2022-09-04T14:37:01.376478Z",
"structure_string": "Hg6 Se8 O10\n1.0\n7.245822 0.069623 -2.349875\n-2.738220 7.300567 -0.755159\n0.009431 -0.010025 8.973973\nHg Se O\n6 8 10\ndirect\n0.007396 0.477365 0.720140 Hg\n0.295110 0.821345 0.094433 Hg\n0.017330 0.985259 0.755906 Hg\n0.704889 0.178655 0.905566 Hg\n0.992604 0.522635 0.279859 Hg\n0.982670 0.014742 0.244093 Hg\n0.377797 0.324346 0.601209 Se\n0.770759 0.145605 0.641776 Se\n0.746746 0.194990 0.201193 Se\n0.622203 0.675655 0.398790 Se\n0.253254 0.805011 0.798806 Se\n0.650379 0.638717 0.910061 Se\n0.229241 0.854396 0.358223 Se\n0.349620 0.361283 0.089938 Se\n0.834696 0.635681 0.473427 O\n0.438853 0.438702 0.316386 O\n0.165304 0.364319 0.526572 O\n0.789223 0.856559 0.922638 O\n0.179702 0.463747 0.035372 O\n0.210777 0.143442 0.077361 O\n0.820298 0.536254 0.964627 O\n0.626635 0.741681 0.223220 O\n0.561147 0.561299 0.683613 O\n0.373365 0.258319 0.776779 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Hg",
"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"density": 6.953588530769913,
"density_atomic": 0.05037112482236707,
"volume": 476.4634517223032,
"volume_molar": 11.955541555279893,
"formula_full": "Hg6 Se8 O10",
"formula_reduced": "Hg3Se4O5",
"formula_anonymous": "A3B4C5",
"energy_above_hull": 1.2364095638888888,
"spacegroup": 2
}
]
}