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{
"id": "jvasp-4219",
"created_at": "2022-09-04T14:37:42.398033Z",
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"structure_string": "Al4 I12\n1.0\n0.000000 9.610161 -0.083708\n6.036528 0.000000 0.000000\n0.000000 -3.759411 -11.304149\nAl I\n4 12\ndirect\n0.196664 0.001485 0.048784 Al\n0.803336 0.501485 0.451216 Al\n0.803336 0.998515 0.951216 Al\n0.196664 0.498515 0.548784 Al\n0.331992 0.748953 0.211820 I\n0.668008 0.248952 0.288180 I\n0.668008 0.251048 0.788180 I\n0.331992 0.751048 0.711820 I\n0.330212 0.255362 0.951962 I\n0.669788 0.755362 0.548038 I\n0.669788 0.744638 0.048038 I\n0.330212 0.244638 0.451962 I\n0.000689 0.768649 0.881097 I\n0.999311 0.268648 0.618903 I\n0.999311 0.231352 0.118903 I\n0.000689 0.731352 0.381097 I\n",
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{
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"structure_string": "Tm4 Se4 O12 F4\n1.0\n0.000000 6.549535 0.020355\n6.832595 0.000000 0.000000\n0.000000 -1.051965 -7.000321\nTm Se O F\n4 4 12 4\ndirect\n0.864015 0.858424 0.175138 Tm\n0.135987 0.141577 0.824862 Tm\n0.864015 0.641577 0.675138 Tm\n0.135986 0.358423 0.324862 Tm\n0.356562 0.882153 0.291985 Se\n0.356562 0.617848 0.791985 Se\n0.643440 0.117848 0.708016 Se\n0.643440 0.382153 0.208016 Se\n0.176435 0.806930 0.782336 O\n0.481409 0.311942 0.363621 O\n0.481409 0.188059 0.863621 O\n0.826107 0.966463 0.852978 O\n0.518593 0.688059 0.636379 O\n0.176435 0.693071 0.282336 O\n0.823567 0.306930 0.717665 O\n0.518593 0.811942 0.136379 O\n0.823566 0.193070 0.217665 O\n0.826106 0.533538 0.352978 O\n0.173895 0.466462 0.647022 O\n0.173895 0.033538 0.147022 O\n0.166229 0.113457 0.524874 F\n0.833773 0.613457 0.975126 F\n0.166229 0.386543 0.024874 F\n0.833772 0.886544 0.475126 F\n",
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{
"id": "jvasp-21003",
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"updated_at": "2022-09-04T14:37:42.590251Z",
"structure_string": "Li8 S4 O16\n1.0\n0.000000 8.162108 0.023173\n4.973058 0.000000 0.000000\n0.000000 -2.560210 -7.997971\nLi S O\n8 4 16\ndirect\n0.058235 0.921409 0.870341 Li\n0.441765 0.421409 0.129659 Li\n0.941765 0.078591 0.129660 Li\n0.558235 0.578591 0.870341 Li\n0.294008 0.927385 0.618540 Li\n0.205992 0.427385 0.381461 Li\n0.705992 0.072615 0.381461 Li\n0.794008 0.572615 0.618540 Li\n0.318305 0.932570 0.252185 S\n0.681696 0.067430 0.747816 S\n0.818305 0.567430 0.252185 S\n0.181695 0.432570 0.747815 S\n0.166829 0.984591 0.104208 O\n0.333171 0.484591 0.895793 O\n0.028382 0.562800 0.773249 O\n0.833171 0.015409 0.895793 O\n0.471618 0.062800 0.226751 O\n0.971618 0.437200 0.226751 O\n0.150598 0.139743 0.721647 O\n0.782078 0.448202 0.400381 O\n0.849402 0.860257 0.278353 O\n0.650598 0.360257 0.721647 O\n0.349402 0.639743 0.278353 O\n0.282078 0.051798 0.400381 O\n0.666829 0.515410 0.104208 O\n0.217922 0.551799 0.599619 O\n0.528382 0.937201 0.773249 O\n0.717922 0.948202 0.599619 O\n",
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{
"id": "jvasp-59498",
"created_at": "2022-09-04T14:37:42.593629Z",
"updated_at": "2022-09-04T14:37:42.593658Z",
"structure_string": "Ca4 Al4 F20\n1.0\n0.000000 5.357112 -0.001749\n9.923655 0.000000 0.000000\n0.000000 -2.494385 -6.922380\nCa Al F\n4 4 20\ndirect\n0.469989 0.980573 0.744591 Ca\n0.530010 0.480573 0.755409 Ca\n0.530010 0.019427 0.255409 Ca\n0.469989 0.519426 0.244591 Ca\n0.105242 0.753346 0.400310 Al\n0.894757 0.253346 0.099690 Al\n0.894757 0.246654 0.599690 Al\n0.105241 0.746654 0.900310 Al\n0.108612 0.106816 0.684870 F\n0.837401 0.640182 0.361137 F\n0.162598 0.140182 0.138864 F\n0.387146 0.872460 0.444763 F\n0.837401 0.859818 0.861137 F\n0.612853 0.372460 0.055237 F\n0.891386 0.606816 0.815131 F\n0.162598 0.359818 0.638864 F\n0.891387 0.893184 0.315131 F\n0.863138 0.288957 0.840939 F\n0.136861 0.711043 0.159061 F\n0.863138 0.211043 0.340939 F\n0.387146 0.627540 0.944763 F\n0.136861 0.788956 0.659061 F\n0.347569 0.882373 0.991824 F\n0.652429 0.382373 0.508177 F\n0.652430 0.117626 0.008176 F\n0.347569 0.617626 0.491824 F\n0.108613 0.393184 0.184870 F\n0.612853 0.127540 0.555237 F\n",
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{
"id": "jvasp-57356",
"created_at": "2022-09-04T14:37:43.317559Z",
"updated_at": "2022-09-04T14:37:43.317592Z",
"structure_string": "Ni4 P4 O14\n1.0\n0.000000 4.477799 -0.006494\n9.917004 0.000000 0.000000\n0.000000 -0.671980 -5.190748\nNi P O\n4 4 14\ndirect\n0.098351 0.343122 0.420123 Ni\n0.901650 0.656877 0.579877 Ni\n0.901650 0.843122 0.079877 Ni\n0.098351 0.156878 0.920123 Ni\n0.643742 0.387940 0.842726 P\n0.356259 0.887940 0.657274 P\n0.643742 0.112060 0.342725 P\n0.356259 0.612060 0.157274 P\n0.500000 0.500000 -0.000000 O\n0.785527 0.457648 0.624782 O\n0.114830 0.821857 0.462326 O\n0.500000 0.000000 0.500000 O\n0.885171 0.178143 0.537673 O\n0.384227 0.206424 0.239745 O\n0.214474 0.542351 0.375218 O\n0.114830 0.678143 0.962326 O\n0.214474 0.957648 0.875218 O\n0.785527 0.042352 0.124781 O\n0.615773 0.706424 0.260254 O\n0.885171 0.321857 0.037673 O\n0.615773 0.793576 0.760255 O\n0.384227 0.293576 0.739745 O\n",
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{
"id": "jvasp-40662",
"created_at": "2022-09-04T14:37:43.818768Z",
"updated_at": "2022-09-04T14:37:43.818782Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 5.257952 0.091964\n6.102117 0.000000 0.000000\n0.000000 -4.462727 -9.510393\nLi Mn P O\n4 4 4 16\ndirect\n0.094198 0.359091 -0.071753 Li\n0.905802 0.859091 0.571753 Li\n0.094197 0.140910 0.428247 Li\n0.905802 0.640910 0.071753 Li\n0.552588 0.389825 0.331054 Mn\n0.447412 0.889825 0.168947 Mn\n0.552587 0.110176 0.831054 Mn\n0.447411 0.610176 0.668946 Mn\n0.105309 0.651302 0.366310 P\n0.894690 0.151302 0.133690 P\n0.105309 0.848698 0.866310 P\n0.894690 0.348698 0.633690 P\n0.215176 0.437528 0.452658 O\n0.190776 0.839632 0.476106 O\n0.809224 0.339632 0.023894 O\n0.784824 0.937528 0.047343 O\n0.778827 0.646097 0.272224 O\n0.752560 0.165158 0.236924 O\n0.247439 0.834843 0.763076 O\n0.247440 0.665158 0.263076 O\n0.215176 0.062472 0.952657 O\n0.190776 0.660369 -0.023894 O\n0.809223 0.160369 0.523894 O\n0.784823 0.562472 0.547343 O\n0.752559 0.334842 0.736924 O\n0.221172 0.146097 0.227777 O\n0.221172 0.353903 0.727776 O\n0.778827 0.853903 0.772224 O\n",
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{
"id": "jvasp-25655",
"created_at": "2022-09-04T14:37:43.940902Z",
"updated_at": "2022-09-04T14:37:43.940934Z",
"structure_string": "P4 Cl8 O4 F4\n1.0\n0.000000 9.114311 -0.020491\n5.491430 0.000000 0.000000\n0.000000 -4.088694 -8.377938\nP Cl O F\n4 8 4 4\ndirect\n0.445969 0.360792 0.776875 P\n0.554031 0.639208 0.223125 P\n0.945969 0.139208 0.776875 P\n0.054031 0.860792 0.223125 P\n0.606123 0.814698 0.427593 Cl\n0.893878 0.314698 0.572407 Cl\n0.880603 0.099427 0.197121 Cl\n0.393878 0.185302 0.572407 Cl\n0.119397 0.900573 0.802879 Cl\n0.106123 0.685302 0.427593 Cl\n0.619397 0.599427 0.802879 Cl\n0.380603 0.400573 0.197121 Cl\n0.804224 0.038037 0.791314 O\n0.695776 0.538037 0.208686 O\n0.304224 0.461963 0.791314 O\n0.195776 0.961963 0.208686 O\n0.461744 0.839288 0.096091 F\n0.538256 0.160712 0.903909 F\n0.961744 0.660712 0.096091 F\n0.038256 0.339288 0.903909 F\n",
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{
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"created_at": "2022-09-04T14:37:44.107352Z",
"updated_at": "2022-09-04T14:37:44.107371Z",
"structure_string": "Ca12 Si8 Sn4 O36\n1.0\n0.000000 7.378050 -0.007524\n10.165736 0.000000 0.000000\n0.000000 -0.208147 -10.476416\nCa Si Sn O\n12 8 4 36\ndirect\n0.363961 0.920633 0.888942 Ca\n0.372895 0.194854 0.402445 Ca\n0.627105 0.805146 0.597555 Ca\n0.372894 0.305146 0.902445 Ca\n0.882019 0.166186 0.415224 Ca\n0.117981 0.666186 0.084776 Ca\n0.627105 0.694855 0.097555 Ca\n0.882019 0.333814 0.915224 Ca\n0.363961 0.579368 0.388942 Ca\n0.636039 0.079368 0.111058 Ca\n0.636039 0.420632 0.611058 Ca\n0.117980 0.833814 0.584776 Ca\n0.600159 0.135710 0.693911 Si\n0.399841 0.635711 0.806089 Si\n0.399841 0.864290 0.306089 Si\n0.600159 0.364290 0.193911 Si\n0.166564 0.124528 0.684150 Si\n0.833435 0.624529 0.815851 Si\n0.833435 0.875472 0.315850 Si\n0.166564 0.375472 0.184149 Si\n0.879988 0.940047 0.882577 Sn\n0.120011 0.440047 0.617423 Sn\n0.879988 0.559954 0.382577 Sn\n0.120011 0.059953 0.117423 Sn\n0.352620 0.766646 0.721640 O\n0.647379 0.266646 0.778360 O\n0.898479 0.767865 0.760636 O\n0.101520 0.267865 0.739364 O\n0.101521 0.232135 0.239364 O\n0.898479 0.732135 0.260636 O\n0.383144 0.392289 0.231039 O\n0.616855 0.892290 0.268961 O\n0.616855 0.607711 0.768961 O\n0.915224 0.003804 0.241621 O\n0.084775 0.503804 0.258378 O\n0.084775 0.996196 0.758379 O\n0.915224 0.496196 0.741622 O\n0.855179 0.607801 0.968344 O\n0.144820 0.107801 0.531656 O\n0.383144 0.107711 0.731039 O\n0.352620 0.733354 0.221640 O\n0.091635 0.616984 0.509411 O\n0.304661 0.003038 0.262952 O\n0.341790 0.389929 0.516467 O\n0.658210 0.889929 0.983533 O\n0.658210 0.610071 0.483533 O\n0.341790 0.110071 0.016467 O\n0.908365 0.116984 0.990589 O\n0.144820 0.392199 0.031656 O\n0.091635 0.883017 0.009411 O\n0.908365 0.383017 0.490589 O\n0.620275 0.167162 0.543284 O\n0.379724 0.667162 0.956717 O\n0.379724 0.832839 0.456716 O\n0.620275 0.332838 0.043283 O\n0.695339 0.996962 0.737048 O\n0.304661 0.496962 0.762953 O\n0.855179 0.892200 0.468344 O\n0.647379 0.233354 0.278360 O\n0.695339 0.503039 0.237047 O\n",
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{
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"created_at": "2022-09-04T14:37:44.239090Z",
"updated_at": "2022-09-04T14:37:44.239109Z",
"structure_string": "Dy4 Ge4 O14\n1.0\n0.000000 4.985791 -0.012120\n11.108541 0.000000 0.000000\n0.000000 -0.562175 -5.639745\nDy Ge O\n4 4 14\ndirect\n0.108853 0.148586 0.898197 Dy\n0.108854 0.351414 0.398196 Dy\n0.891145 0.648586 0.601805 Dy\n0.891146 0.851414 0.101804 Dy\n0.361948 0.880187 0.655010 Ge\n0.361948 0.619813 0.155009 Ge\n0.638051 0.380187 0.844992 Ge\n0.638051 0.119813 0.344991 Ge\n0.801630 0.050317 0.114471 O\n0.801629 0.449683 0.614471 O\n0.631962 0.710691 0.275424 O\n0.631962 0.789309 0.775425 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.198369 0.949683 0.885530 O\n0.368037 0.289309 0.724577 O\n0.198370 0.550317 0.385530 O\n0.881315 0.192343 0.544166 O\n0.118684 0.807657 0.455835 O\n0.118683 0.692343 0.955836 O\n0.368037 0.210691 0.224576 O\n0.881316 0.307657 0.044165 O\n",
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{
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{
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"created_at": "2022-09-04T14:37:45.692077Z",
"updated_at": "2022-09-04T14:37:45.692100Z",
"structure_string": "Ca4 Ag2 W2 O12\n1.0\n0.000000 5.587999 -0.030514\n5.966800 0.000000 0.000000\n0.000000 -5.474811 -7.621218\nCa Ag W O\n4 2 2 12\ndirect\n0.268522 0.068529 0.253043 Ca\n0.731478 0.568528 0.246957 Ca\n0.731478 0.931471 0.746957 Ca\n0.268522 0.431471 0.753043 Ca\n0.500000 0.000000 -0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.878961 0.946088 0.260234 O\n0.121039 0.446088 0.239765 O\n0.340056 0.337481 0.051277 O\n0.659943 0.837481 0.448722 O\n0.659944 0.662519 0.948722 O\n0.220601 0.776275 0.068431 O\n0.779399 0.223725 0.931569 O\n0.220601 0.723725 0.568431 O\n0.121039 0.053912 0.739766 O\n0.779399 0.276275 0.431568 O\n0.340057 0.162519 0.551277 O\n0.878961 0.553912 0.760234 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Ag",
"W",
"O"
],
"chemical_system": "Ag-Ca-O-W",
"density": 6.090782584808061,
"density_atomic": 0.07839845902165399,
"volume": 255.10705503122088,
"volume_molar": 7.681452971335393,
"formula_full": "Ca4 Ag2 W2 O12",
"formula_reduced": "Ca2AgWO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.3044029100000003,
"spacegroup": 14
},
{
"id": "jvasp-21022",
"created_at": "2022-09-04T14:37:45.572364Z",
"updated_at": "2022-09-04T14:37:45.572391Z",
"structure_string": "Rb4 Sb12 Se20\n1.0\n0.000000 8.735551 0.093966\n13.020719 0.000000 0.000000\n0.000000 -7.629945 -9.745382\nRb Sb Se\n4 12 20\ndirect\n0.322328 0.750488 0.700197 Rb\n0.677672 0.250487 0.799802 Rb\n0.677672 0.249513 0.299803 Rb\n0.322328 0.749513 0.200197 Rb\n0.735319 0.899398 0.125545 Sb\n0.264681 0.399398 0.374454 Sb\n0.264681 0.100602 0.874454 Sb\n0.134755 0.437312 0.957165 Sb\n0.865245 0.937312 0.542834 Sb\n0.735319 0.600602 0.625545 Sb\n0.134755 0.062688 0.457165 Sb\n0.181220 0.460290 0.677951 Sb\n0.818780 0.960290 0.822049 Sb\n0.818780 0.539710 0.322049 Sb\n0.181220 0.039710 0.177951 Sb\n0.865244 0.562688 0.042835 Sb\n0.897476 0.127014 0.643732 Se\n0.597003 0.982293 0.283877 Se\n0.402997 0.482293 0.216123 Se\n0.370666 0.357731 0.911901 Se\n0.629334 0.857731 0.588098 Se\n0.629333 0.642269 0.088098 Se\n0.370666 0.142269 0.411901 Se\n0.102524 0.627014 0.856268 Se\n0.897476 0.372986 0.143732 Se\n0.178210 0.309278 0.536399 Se\n0.813600 0.408495 0.600243 Se\n0.186400 0.908495 0.899756 Se\n0.186399 0.591505 0.399756 Se\n0.813600 0.091505 0.100243 Se\n0.821790 0.690722 0.463601 Se\n0.178210 0.190722 0.036399 Se\n0.597003 0.517707 0.783877 Se\n0.821790 0.809278 0.963601 Se\n0.102524 0.872986 0.356268 Se\n0.402997 0.017707 0.716123 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"Se"
],
"chemical_system": "Rb-Sb-Se",
"density": 5.1097085417295816,
"density_atomic": 0.032753021984509245,
"volume": 1099.1352192486677,
"volume_molar": 18.386519457191493,
"formula_full": "Rb4 Sb12 Se20",
"formula_reduced": "RbSb3Se5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.373477237037037,
"spacegroup": 14
}
]
}