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{
"id": "jvasp-11189",
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"updated_at": "2022-09-04T14:37:07.326427Z",
"structure_string": "Na2 Al2 As2 O8 F2\n1.0\n5.240504 -0.007305 -1.415237\n-1.811880 4.917319 -1.415237\n-0.011797 -0.016894 7.076529\nNa Al As O F\n2 2 2 8 2\ndirect\n0.328958 0.671043 0.750000 Na\n0.671041 0.328959 0.250000 Na\n0.000000 0.000000 0.000000 Al\n-0.000000 0.000000 0.500000 Al\n0.313819 0.686181 0.250000 As\n0.686180 0.313821 0.750000 As\n0.097518 0.693538 0.389233 O\n0.306462 0.902482 0.110766 O\n0.902481 0.306464 0.610766 O\n0.693537 0.097520 0.889234 O\n0.363671 0.237073 0.581652 O\n0.636328 0.762929 0.418347 O\n0.762928 0.636330 0.918347 O\n0.237072 0.363672 0.081652 O\n0.066296 0.933705 0.750000 F\n0.933704 0.066297 0.250000 F\n",
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{
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"updated_at": "2022-09-04T14:37:29.957823Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.221026 -0.010320 0.016211\n-2.410089 5.411433 -0.069452\n-0.092739 -2.219795 8.663414\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.584943 0.315628 0.964967 Li\n0.090026 0.320407 0.466431 Li\n0.912867 0.680762 0.535709 Li\n0.413364 0.682193 0.033320 Li\n0.545865 0.236631 0.295160 Mn\n0.042370 0.234676 0.791417 Mn\n0.955269 0.763331 0.206124 Mn\n0.454557 0.766369 0.707113 Fe\n0.053964 0.260180 0.129660 B\n0.448915 0.741354 0.371973 B\n0.552794 0.257985 0.630172 B\n0.944370 0.740782 0.868034 B\n0.282147 0.706899 0.491328 O\n0.623284 0.177076 0.753316 O\n0.726409 0.296544 0.514151 O\n0.816320 0.310403 0.131191 O\n0.316158 0.308592 0.629709 O\n0.127189 0.180495 0.252643 O\n0.777896 0.701574 0.986544 O\n0.222998 0.298339 0.011873 O\n0.862988 0.815696 0.745317 O\n0.684863 0.688959 0.369946 O\n0.186869 0.696583 0.865465 O\n0.373571 0.818522 0.248433 O\n",
"nsites": 24,
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"density_atomic": 0.0984236442553101,
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"formula_full": "Li4 Mn3 Fe1 B4 O12",
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{
"id": "jvasp-34547",
"created_at": "2022-09-04T14:37:13.612063Z",
"updated_at": "2022-09-04T14:37:13.612095Z",
"structure_string": "Sr4 Li2 Si2 O8 F2\n1.0\n0.000000 6.576125 0.015723\n5.429618 0.000000 0.000000\n0.000000 -2.657561 -6.452864\nSr Li Si O F\n4 2 2 8 2\ndirect\n0.839351 0.250000 0.627315 Sr\n0.635469 0.750000 0.900093 Sr\n0.160650 0.750000 0.372685 Sr\n0.364532 0.250000 0.099906 Sr\n0.851862 0.250000 0.119606 Li\n0.148139 0.750000 0.880394 Li\n0.655186 0.750000 0.335166 Si\n0.344815 0.250000 0.664834 Si\n0.221497 0.494063 0.710678 O\n0.778504 0.994063 0.289322 O\n0.221497 0.005937 0.710678 O\n0.596820 0.250000 0.845592 O\n0.778504 0.505937 0.289322 O\n0.403181 0.750000 0.154407 O\n0.341776 0.250000 0.430232 O\n0.658225 0.750000 0.569767 O\n0.000000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.07820031637621609,
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"formula_full": "Sr4 Li2 Si2 O8 F2",
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{
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"created_at": "2022-09-04T14:37:06.624482Z",
"updated_at": "2022-09-04T14:37:06.624514Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n3.310733 0.000000 0.000000\n-1.655367 2.867179 -0.000137\n0.000000 -0.001809 38.324232\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.666601 0.333203 0.042909 Te\n0.666671 0.333342 0.142689 Te\n0.333302 0.666605 0.092711 Mo\n0.333280 0.666562 0.469796 W\n0.666722 0.333447 0.282748 W\n0.666690 0.333384 0.657626 W\n0.333425 0.666853 0.326822 Se\n0.333353 0.666710 0.238698 Se\n0.333382 0.666766 0.697607 S\n0.666586 0.333172 0.429708 S\n0.666644 0.333289 0.509875 S\n0.333333 0.666668 0.617557 S\n",
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{
"id": "jvasp-33320",
"created_at": "2022-09-04T14:37:06.912879Z",
"updated_at": "2022-09-04T14:37:06.912897Z",
"structure_string": "Ti1 H12 C2 N6 F6\n1.0\n5.896240 3.710793 -2.619366\n-5.896240 3.710793 2.619366\n-0.074416 0.000000 5.977517\nTi H C N F\n1 12 2 6 6\ndirect\n0.067422 0.932577 0.585264 Ti\n0.053266 0.629571 0.313597 H\n0.370428 0.946734 0.313597 H\n0.055694 0.391861 0.327154 H\n0.608138 0.944305 0.327154 H\n0.371347 0.392505 0.324363 H\n0.607494 0.628653 0.324363 H\n0.763474 0.472665 0.846281 H\n0.527334 0.236525 0.846281 H\n0.079117 0.473331 0.843414 H\n0.526668 0.920882 0.843414 H\n0.081504 0.235641 0.856804 H\n0.764358 0.918495 0.856804 H\n0.342279 0.657720 0.310828 C\n0.792528 0.207471 0.859732 C\n0.133688 0.553790 0.307713 N\n0.446209 0.866311 0.307713 N\n0.446263 0.553736 0.311497 N\n0.688573 0.311426 0.859213 N\n0.001105 0.311410 0.862774 N\n0.688589 0.998894 0.862774 N\n0.227982 0.772017 0.760941 F\n0.906859 0.093140 0.409588 F\n0.261616 0.100036 0.375068 F\n0.899963 0.738383 0.375068 F\n0.234863 0.126774 0.795453 F\n0.873225 0.765136 0.795453 F\n",
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],
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{
"id": "jvasp-46643",
"created_at": "2022-09-04T14:37:29.703913Z",
"updated_at": "2022-09-04T14:37:29.703938Z",
"structure_string": "Li4 Mn3 V3 Cr2 O16\n1.0\n5.705991 0.019026 -0.044594\n2.836196 4.972569 -0.036857\n0.073896 0.014813 9.392569\nLi Mn V Cr O\n4 3 3 2 16\ndirect\n0.664835 0.670313 0.892613 Li\n0.000409 0.999437 0.993517 Li\n0.997484 0.004924 0.497096 Li\n0.330913 0.338179 0.395187 Li\n0.833755 0.332587 0.212831 Mn\n0.655934 0.177053 0.713261 Mn\n0.166949 0.177043 0.713264 Mn\n0.349572 0.829332 0.214174 V\n0.176367 0.647190 0.712425 V\n0.821192 0.829345 0.214149 V\n0.665662 0.668641 0.490273 Cr\n0.331083 0.337915 0.987960 Cr\n0.169066 0.661992 0.102300 O\n0.663699 0.161285 0.098161 O\n0.338011 0.323916 0.597179 O\n0.038015 0.479889 0.844754 O\n0.482057 0.479917 0.844731 O\n0.830426 0.339098 0.601079 O\n0.519811 0.523324 0.341477 O\n0.515756 0.968593 0.347225 O\n0.335043 0.830749 0.601309 O\n0.997778 0.004342 0.806896 O\n0.000104 -0.000114 0.309812 O\n0.672694 0.654724 0.098016 O\n0.477487 0.044947 0.837154 O\n0.834137 0.830743 0.601324 O\n0.956890 0.523366 0.341484 O\n0.175189 0.161272 0.098193 O\n",
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"density_atomic": 0.10525913130225527,
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"volume_molar": 5.721252574949733,
"formula_full": "Li4 Mn3 V3 Cr2 O16",
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{
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"created_at": "2022-09-04T14:37:30.689938Z",
"updated_at": "2022-09-04T14:37:30.689970Z",
"structure_string": "Na4 Sn2 B2 As2 O14\n1.0\n0.000000 5.422206 0.048796\n6.920589 0.000000 0.000000\n0.000000 -0.542739 -9.588416\nNa Sn B As O\n4 2 2 2 14\ndirect\n0.766707 0.490799 0.175554 Na\n0.766707 0.009201 0.175554 Na\n0.233293 0.509201 0.824446 Na\n0.233293 0.990799 0.824446 Na\n0.220823 0.250000 0.341825 Sn\n0.779177 0.750000 0.658175 Sn\n0.285711 0.250000 0.081914 B\n0.714289 0.750000 0.918086 B\n0.266239 0.750000 0.429957 As\n0.733761 0.250000 0.570043 As\n0.523245 0.750000 0.805173 O\n0.822390 0.054306 0.669159 O\n0.822390 0.445694 0.669159 O\n0.137174 0.750000 0.588601 O\n0.413282 0.250000 0.536331 O\n0.586718 0.750000 0.463669 O\n0.051176 0.250000 0.141562 O\n0.177610 0.554306 0.330841 O\n0.177610 0.945694 0.330841 O\n0.476756 0.250000 0.194827 O\n0.948825 0.750000 0.858438 O\n0.671516 0.750000 0.051333 O\n0.862827 0.250000 0.411399 O\n0.328485 0.250000 0.948667 O\n",
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{
"id": "jvasp-28527",
"created_at": "2022-09-04T14:37:16.770246Z",
"updated_at": "2022-09-04T14:37:16.770269Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.353902 0.000000 0.000000\n-1.676951 2.904567 -0.000047\n0.000000 -0.000537 29.198883\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333392 0.666784 0.414860 Te\n0.333371 0.666742 0.284076 Te\n0.333273 0.666546 0.111236 Mo\n0.333325 0.666650 0.580237 W\n0.666713 0.333427 0.349444 W\n0.666589 0.333177 0.054296 Se\n0.666624 0.333248 0.168276 Se\n0.666654 0.333308 0.528064 S\n0.666661 0.333320 0.632351 S\n",
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"formula_full": "Te2 Mo1 W2 Se2 S2",
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{
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"created_at": "2022-09-04T14:37:08.443450Z",
"updated_at": "2022-09-04T14:37:08.443470Z",
"structure_string": "Sr4 Mg1 Cr2 S2 O6\n1.0\n3.896410 0.000000 0.000000\n-0.000000 3.896410 0.000000\n-0.000000 -0.000000 15.932712\nSr Mg Cr S O\n4 1 2 2 6\ndirect\n0.000000 0.500000 0.191707 Sr\n0.500000 0.000000 0.808293 Sr\n0.000000 0.500000 0.413863 Sr\n0.500000 0.000000 0.586137 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.312760 Cr\n0.000000 0.500000 0.687240 Cr\n0.500000 0.000000 0.097284 S\n0.000000 0.500000 0.902716 S\n0.500000 0.500000 0.294072 O\n0.000000 0.000000 0.293367 O\n0.000000 0.000000 0.706633 O\n0.500000 0.500000 0.705928 O\n0.500000 0.000000 0.431355 O\n0.000000 0.500000 0.568645 O\n",
"nsites": 15,
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],
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"density_atomic": 0.06201150256413092,
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"formula_full": "Sr4 Mg1 Cr2 S2 O6",
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{
"id": "jvasp-29126",
"created_at": "2022-09-04T14:37:16.375238Z",
"updated_at": "2022-09-04T14:37:16.375262Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.409213 -0.000101 -0.000063\n-1.704693 2.952625 -0.000307\n-0.000650 -0.004015 34.959528\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333409 0.666801 0.710746 Te\n0.666574 0.333183 0.037549 Te\n0.666755 0.333477 0.144727 Te\n0.333239 0.666529 0.602967 Te\n0.333313 0.666668 0.091066 Mo\n0.333352 0.666724 0.467009 Mo\n0.666665 0.333279 0.287909 Mo\n0.666693 0.333333 0.656931 W\n0.333373 0.666751 0.335016 Se\n0.333204 0.666470 0.240827 Se\n0.666662 0.333321 0.424104 S\n0.666761 0.333466 0.509901 S\n",
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{
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"created_at": "2022-09-04T14:37:08.153611Z",
"updated_at": "2022-09-04T14:37:08.153627Z",
"structure_string": "Na8 Dy4 Mo4 P4 O32\n1.0\n6.575846 0.000000 2.082795\n2.064097 10.071400 4.905283\n0.009843 0.000936 11.391018\nNa Dy Mo P O\n8 4 4 4 32\ndirect\n0.836033 0.205772 0.602326 Na\n0.336032 0.102326 0.705772 Na\n0.355870 0.705772 0.102326 Na\n0.855870 0.602326 0.205772 Na\n0.144130 0.397674 0.794228 Na\n0.644130 0.294228 0.897674 Na\n0.163968 0.794228 0.397674 Na\n0.663968 0.897674 0.294228 Na\n0.750000 0.320430 0.179570 Dy\n0.250000 0.679570 0.820430 Dy\n0.250000 0.179570 0.320430 Dy\n0.750000 0.820430 0.679570 Dy\n0.821193 0.928808 0.928808 Mo\n0.678808 0.571193 0.571193 Mo\n0.178808 0.071192 0.071193 Mo\n0.321193 0.428808 0.428808 Mo\n0.750000 0.567761 0.932239 P\n0.250000 0.432239 0.067761 P\n0.250000 0.932239 0.567761 P\n0.750000 0.067761 0.432239 P\n0.418305 0.860052 0.654406 O\n0.667390 0.893137 0.850847 O\n0.807987 0.423142 0.939300 O\n0.231463 0.602493 0.361789 O\n0.332610 0.106863 0.149153 O\n0.268537 0.138211 0.897507 O\n0.195744 0.897507 0.138210 O\n0.192013 0.576859 0.060700 O\n0.768537 0.397508 0.638211 O\n0.067237 0.360052 0.154406 O\n0.411375 0.606863 0.649153 O\n0.081696 0.845594 0.639948 O\n0.170427 0.076859 0.560701 O\n0.695744 0.638211 0.397507 O\n0.088625 0.850847 0.893137 O\n0.918305 0.154406 0.360052 O\n0.731464 0.861789 0.102493 O\n0.829574 0.923141 0.439299 O\n0.588626 0.393137 0.350847 O\n0.911375 0.149153 0.106863 O\n0.567237 0.654406 0.860052 O\n0.692013 0.560701 0.076859 O\n0.932764 0.639949 0.845594 O\n0.304256 0.361790 0.602493 O\n0.804256 0.102493 0.861790 O\n0.307987 0.439300 0.923141 O\n0.167390 0.350847 0.393137 O\n0.670427 0.060701 0.576859 O\n0.329573 0.939300 0.423141 O\n0.581696 0.139948 0.345594 O\n0.432764 0.345594 0.139948 O\n0.832611 0.649154 0.606863 O\n",
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{
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"created_at": "2022-09-04T14:37:07.362021Z",
"updated_at": "2022-09-04T14:37:07.362040Z",
"structure_string": "Ba1 Y1 Cu1 W1 O5\n1.0\n3.967810 0.000000 0.000000\n0.000000 3.967810 -0.000000\n0.000000 -0.000000 7.788553\nBa Y Cu W O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.003427 Ba\n0.000000 0.000000 0.560200 Y\n0.500000 0.500000 0.709108 Cu\n0.500000 0.500000 0.330614 W\n0.500000 0.000000 0.341548 O\n0.000000 0.500000 0.341548 O\n0.500000 0.000000 0.724307 O\n0.000000 0.500000 0.724307 O\n0.500000 0.500000 0.077022 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Cu",
"W",
"O"
],
"chemical_system": "Ba-Cu-O-W-Y",
"density": 7.497200027362598,
"density_atomic": 0.07339796087418815,
"volume": 122.61921029968325,
"volume_molar": 8.204779381163714,
"formula_full": "Ba1 Y1 Cu1 W1 O5",
"formula_reduced": "BaYCuWO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 2.6633365966666664,
"spacegroup": 99
}
]
}