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{
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"results": [
{
"id": "jvasp-27257",
"created_at": "2022-09-04T14:37:50.815143Z",
"updated_at": "2022-09-04T14:37:50.815169Z",
"structure_string": "Fe2 Te2 Br14\n1.0\n6.747238 0.044797 -0.054240\n1.047412 8.690964 -0.023398\n2.309778 0.636040 10.070773\nFe Te Br\n2 2 14\ndirect\n0.498154 0.121204 0.119586 Fe\n0.769614 0.548329 0.557159 Fe\n0.951011 0.505446 0.082359 Te\n0.192978 0.936123 0.543699 Te\n0.331306 0.185594 0.572099 Br\n0.739196 0.340285 0.708199 Br\n0.670500 0.483974 0.364100 Br\n0.556952 0.762477 0.654758 Br\n0.113719 0.604399 0.501571 Br\n0.640650 0.626859 -0.005815 Br\n0.067575 0.756904 0.129627 Br\n0.975755 0.919966 0.776291 Br\n0.407130 0.050560 0.933998 Br\n0.492681 0.905064 0.275538 Br\n0.285854 0.332760 0.219557 Br\n0.843583 0.175865 0.065573 Br\n0.192947 0.476891 0.859287 Br\n0.910803 0.050599 0.424907 Br\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.030445091693269255,
"volume": 591.2283063998591,
"volume_molar": 19.780333791313115,
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"formula_anonymous": "ABC7",
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{
"id": "jvasp-22907",
"created_at": "2022-09-04T14:38:01.735928Z",
"updated_at": "2022-09-04T14:38:01.735957Z",
"structure_string": "Pr4 Pt4 F28\n1.0\n0.000000 9.193075 0.032712\n5.533654 0.000000 0.000000\n0.000000 -5.840374 -10.917677\nPr Pt F\n4 4 28\ndirect\n0.811037 0.762850 0.237230 Pr\n0.188964 0.262850 0.262770 Pr\n0.188964 0.237150 0.762771 Pr\n0.811037 0.737149 0.737230 Pr\n0.272871 0.756342 0.041701 Pt\n0.727130 0.256343 0.458300 Pt\n0.727130 0.243657 0.958300 Pt\n0.272872 0.743657 0.541701 Pt\n0.030347 0.747846 0.452541 F\n0.720784 0.954544 0.373096 F\n0.279217 0.454544 0.126904 F\n0.279217 0.045456 0.626904 F\n0.720785 0.545455 0.873096 F\n0.739092 0.429503 0.324702 F\n0.260909 0.570497 0.675298 F\n0.260909 0.929502 0.175298 F\n0.969654 0.247847 0.047460 F\n0.961441 0.384857 0.771815 F\n0.038561 0.884857 0.728186 F\n0.739092 0.070497 0.824702 F\n0.969654 0.252153 0.547460 F\n0.485489 0.275128 0.365505 F\n0.514513 0.724871 0.634495 F\n0.485489 0.224871 0.865505 F\n0.038560 0.615142 0.228186 F\n0.514512 0.775128 0.134495 F\n0.273005 0.063428 0.962188 F\n0.726997 0.563428 0.537812 F\n0.726997 0.936571 0.037812 F\n0.273004 0.436571 0.462188 F\n0.708336 0.077973 0.588195 F\n0.291666 0.577972 0.911806 F\n0.291666 0.922026 0.411805 F\n0.708335 0.422027 0.088195 F\n0.030347 0.752152 0.952541 F\n0.961441 0.115142 0.271815 F\n",
"nsites": 36,
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"elements": [
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"F"
],
"chemical_system": "F-Pr-Pt",
"density": 5.6193783986828185,
"density_atomic": 0.06494218999178815,
"volume": 554.3391746498255,
"volume_molar": 9.273079273676315,
"formula_full": "Pr4 Pt4 F28",
"formula_reduced": "PrPtF7",
"formula_anonymous": "ABC7",
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"spacegroup": 14
},
{
"id": "jvasp-22945",
"created_at": "2022-09-04T14:38:29.707472Z",
"updated_at": "2022-09-04T14:38:29.707491Z",
"structure_string": "Ho4 Pt4 F28\n1.0\n0.000000 8.762197 0.014637\n5.412551 0.000000 0.000000\n0.000000 -5.483954 -10.594268\nHo Pt F\n4 4 28\ndirect\n0.813459 0.762626 0.236519 Ho\n0.186541 0.262626 0.263481 Ho\n0.186541 0.237373 0.763481 Ho\n0.813460 0.737373 0.736519 Ho\n0.271030 0.758992 0.041895 Pt\n0.728970 0.258992 0.458105 Pt\n0.728971 0.241008 0.958105 Pt\n0.271030 0.741008 0.541895 Pt\n0.019404 0.751484 0.450057 F\n0.716907 0.954959 0.365085 F\n0.283093 0.454959 0.134915 F\n0.283094 0.045041 0.634915 F\n0.716907 0.545041 0.865085 F\n0.745400 0.440216 0.321788 F\n0.254600 0.559784 0.678212 F\n0.254600 0.940215 0.178211 F\n0.980596 0.251484 0.049942 F\n0.965145 0.401108 0.769222 F\n0.034856 0.901107 0.730778 F\n0.745401 0.059784 0.821788 F\n0.980596 0.248516 0.549942 F\n0.477954 0.286560 0.362551 F\n0.522046 0.713440 0.637449 F\n0.477954 0.213440 0.862551 F\n0.034856 0.598892 0.230777 F\n0.522046 0.786560 0.137449 F\n0.266933 0.072592 0.957527 F\n0.733068 0.572592 0.542473 F\n0.733068 0.927407 0.042473 F\n0.266932 0.427408 0.457527 F\n0.704237 0.070609 0.589212 F\n0.295764 0.570609 0.910788 F\n0.295764 0.929391 0.410788 F\n0.704236 0.429391 0.089212 F\n0.019405 0.748516 0.950058 F\n0.965145 0.098892 0.269222 F\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "F-Ho-Pt",
"density": 6.523016850739369,
"density_atomic": 0.07171206440918951,
"volume": 502.0075812430076,
"volume_molar": 8.397667546757022,
"formula_full": "Ho4 Pt4 F28",
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},
{
"id": "jvasp-22901",
"created_at": "2022-09-04T14:38:27.981174Z",
"updated_at": "2022-09-04T14:38:27.981192Z",
"structure_string": "Sm4 Sn4 F28\n1.0\n0.000000 9.069708 0.016191\n5.624359 0.000000 0.000000\n0.000000 -5.697588 -10.866945\nSm Sn F\n4 4 28\ndirect\n0.812322 0.759422 0.735220 Sm\n0.187679 0.259422 0.764781 Sm\n0.187679 0.240578 0.264781 Sm\n0.812322 0.740578 0.235220 Sm\n0.728165 0.243706 0.457662 Sn\n0.271835 0.743706 0.042338 Sn\n0.271835 0.756294 0.542339 Sn\n0.728165 0.256294 0.957662 Sn\n0.023663 0.757902 0.447199 F\n0.742787 0.054393 0.324923 F\n0.257213 0.554393 0.175078 F\n0.257214 0.945607 0.675078 F\n0.742787 0.445607 0.824923 F\n0.276022 0.466583 0.637586 F\n0.723978 0.533417 0.362414 F\n0.723978 0.966584 0.862414 F\n0.976337 0.257902 0.052801 F\n0.963492 0.098493 0.769256 F\n0.036508 0.598493 0.730744 F\n0.276022 0.033417 0.137586 F\n0.976337 0.242098 0.552801 F\n0.480961 0.220010 0.363070 F\n0.519040 0.779990 0.636930 F\n0.480961 0.279990 0.863070 F\n0.036508 0.901508 0.230744 F\n0.519040 0.720011 0.136930 F\n0.709017 0.442140 0.585201 F\n0.290984 0.942140 0.914800 F\n0.290984 0.557861 0.414800 F\n0.709017 0.057860 0.085200 F\n0.725734 0.559933 0.042596 F\n0.274266 0.059933 0.457404 F\n0.274266 0.440067 0.957404 F\n0.725734 0.940067 0.542596 F\n0.023663 0.742098 0.947199 F\n0.963492 0.401507 0.269256 F\n",
"nsites": 36,
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"elements": [
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"Sn",
"F"
],
"chemical_system": "F-Sm-Sn",
"density": 4.822048299209633,
"density_atomic": 0.06500329504386185,
"volume": 553.8180791559646,
"volume_molar": 9.264362300305669,
"formula_full": "Sm4 Sn4 F28",
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"spacegroup": 14
},
{
"id": "jvasp-24541",
"created_at": "2022-09-04T14:37:11.852173Z",
"updated_at": "2022-09-04T14:37:11.852198Z",
"structure_string": "B4 S4 F28\n1.0\n5.534003 0.000000 0.000000\n0.000000 8.998796 0.000000\n0.000000 0.000000 9.201644\nB S F\n4 4 28\ndirect\n0.750000 0.162811 0.481021 B\n0.750000 0.337189 0.981021 B\n0.250000 0.662811 0.018979 B\n0.250000 0.837190 0.518979 B\n0.250000 0.392033 0.771123 S\n0.750000 0.607968 0.228877 S\n0.750000 0.892033 0.728877 S\n0.250000 0.107968 0.271123 S\n0.250000 0.234032 0.706225 F\n0.750000 0.159816 0.635286 F\n0.250000 0.840184 0.364714 F\n0.250000 0.659817 0.864714 F\n0.750000 0.340184 0.135286 F\n0.750000 0.482066 0.926521 F\n0.250000 0.982067 0.573478 F\n0.250000 0.517934 0.073478 F\n0.750000 0.765969 0.293775 F\n0.541106 0.239745 0.430680 F\n0.041106 0.760255 0.569320 F\n0.750000 0.017934 0.426522 F\n0.750000 0.734032 0.793775 F\n0.459469 0.046834 0.175151 F\n0.540530 0.546835 0.324848 F\n0.040531 0.453166 0.675151 F\n0.458893 0.739745 0.069320 F\n0.959469 0.953166 0.824848 F\n0.459469 0.453166 0.675151 F\n0.959469 0.546835 0.324848 F\n0.540530 0.953166 0.824848 F\n0.040531 0.046834 0.175151 F\n0.541106 0.260255 0.930680 F\n0.958893 0.239745 0.430680 F\n0.458893 0.760255 0.569320 F\n0.041106 0.739745 0.069320 F\n0.250000 0.265968 0.206225 F\n0.958893 0.260255 0.930680 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"B",
"S",
"F"
],
"chemical_system": "B-F-S",
"density": 2.5491702581398115,
"density_atomic": 0.07856213494192092,
"volume": 458.23601951008493,
"volume_molar": 7.66544947442177,
"formula_full": "B4 S4 F28",
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"spacegroup": 62
},
{
"id": "jvasp-5683",
"created_at": "2022-09-04T14:36:50.627997Z",
"updated_at": "2022-09-04T14:36:50.628013Z",
"structure_string": "Ga2 Te2 I14\n1.0\n0.000000 7.236260 -0.131466\n7.211841 0.000000 0.000000\n0.000000 -3.787686 -15.378462\nGa Te I\n2 2 14\ndirect\n0.285443 0.490624 0.806823 Ga\n0.285443 0.509376 0.306823 Ga\n0.004778 0.084771 0.654878 Te\n0.004779 0.915229 0.154878 Te\n0.706034 0.125563 0.187305 I\n0.706034 0.874437 0.687305 I\n0.789038 0.669076 0.035513 I\n0.789038 0.330924 0.535512 I\n0.944444 0.616519 0.309703 I\n0.944444 0.383480 0.809703 I\n0.370818 0.378129 0.663968 I\n0.130179 0.862878 0.536643 I\n0.516244 0.678587 0.432465 I\n0.516244 0.321413 0.932465 I\n0.319320 0.156872 0.328653 I\n0.319320 0.843128 0.828653 I\n0.370819 0.621871 0.163968 I\n0.130179 0.137122 0.036643 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
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"density": 4.472583420198663,
"density_atomic": 0.022328539072901298,
"volume": 806.1432027071326,
"volume_molar": 26.970599107886475,
"formula_full": "Ga2 Te2 I14",
"formula_reduced": "GaTeI7",
"formula_anonymous": "ABC7",
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"spacegroup": 7
},
{
"id": "jvasp-27256",
"created_at": "2022-09-04T14:37:48.714991Z",
"updated_at": "2022-09-04T14:37:48.715011Z",
"structure_string": "Fe2 Te2 Cl14\n1.0\n6.422347 0.042119 -0.035043\n1.019084 8.225891 -0.024348\n2.158822 0.572407 9.535276\nFe Te Cl\n2 2 14\ndirect\n0.497642 0.116658 0.120268 Fe\n0.759678 0.542698 0.566994 Fe\n0.945643 0.500326 0.090593 Te\n0.191383 0.929638 0.548702 Te\n0.318980 0.176871 0.576273 Cl\n0.731038 0.336503 0.715274 Cl\n0.659975 0.485804 0.373914 Cl\n0.552319 0.757707 0.663526 Cl\n0.098733 0.598564 0.508929 Cl\n0.645937 0.622980 0.001361 Cl\n0.059196 0.748151 0.134196 Cl\n0.975018 0.918141 0.775746 Cl\n0.401074 0.047259 0.938880 Cl\n0.489650 0.905835 0.277854 Cl\n0.290453 0.329063 0.220002 Cl\n0.837433 0.171428 0.066349 Cl\n0.178759 0.475475 0.869911 Cl\n0.914086 0.046002 0.433635 Cl\n",
"nsites": 18,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Fe-Te",
"density": 2.8439726917923727,
"density_atomic": 0.035712585923922145,
"volume": 504.02398858332646,
"volume_molar": 16.86279669814125,
"formula_full": "Fe2 Te2 Cl14",
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"spacegroup": 1
},
{
"id": "jvasp-5653",
"created_at": "2022-09-04T14:38:07.341064Z",
"updated_at": "2022-09-04T14:38:07.341083Z",
"structure_string": "Al2 Te2 I14\n1.0\n0.000000 7.769011 -0.242164\n7.404501 0.000000 0.000000\n0.000000 -3.718428 -13.941911\nAl Te I\n2 2 14\ndirect\n0.694303 0.998598 0.349867 Al\n0.694303 0.001402 0.849867 Al\n0.002646 0.598360 0.492573 Te\n0.002646 0.401640 0.992573 Te\n0.469732 0.821527 0.224844 I\n0.469731 0.178473 0.724844 I\n0.651885 0.339871 0.327672 I\n0.651884 0.660128 0.827672 I\n0.666221 0.883161 0.513625 I\n0.666221 0.116839 0.013625 I\n0.008904 0.067768 0.827557 I\n0.950791 0.634565 0.134027 I\n0.217275 0.844849 0.612439 I\n0.217275 0.155151 0.112439 I\n0.276142 0.423031 0.432874 I\n0.950790 0.365434 0.634027 I\n0.276142 0.576969 0.932874 I\n0.008904 0.932232 0.327557 I\n",
"nsites": 18,
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"elements": [
"Al",
"Te",
"I"
],
"chemical_system": "Al-I-Te",
"density": 4.282996376835354,
"density_atomic": 0.022258357287127297,
"volume": 808.6850151520374,
"volume_molar": 27.055638843046125,
"formula_full": "Al2 Te2 I14",
"formula_reduced": "AlTeI7",
"formula_anonymous": "ABC7",
"energy_above_hull": 0.0072082768518518,
"spacegroup": 7
},
{
"id": "jvasp-5656",
"created_at": "2022-09-04T14:38:05.058526Z",
"updated_at": "2022-09-04T14:38:05.058543Z",
"structure_string": "Al2 Se2 Br14\n1.0\n0.000000 7.137400 -0.291843\n6.668313 0.000000 0.000000\n0.000000 -3.368523 -12.581101\nAl Se Br\n2 2 14\ndirect\n0.678844 0.000029 0.341354 Al\n0.678844 -0.000029 0.841354 Al\n0.007258 0.597871 0.491164 Se\n0.007258 0.402129 0.991164 Se\n0.451670 0.832305 0.215817 Br\n0.451670 0.167695 0.715817 Br\n0.638736 0.344185 0.327845 Br\n0.638736 0.655815 0.827845 Br\n0.663516 0.874517 0.506249 Br\n0.663516 0.125482 0.006249 Br\n-0.014501 0.072791 0.814777 Br\n0.950548 0.624427 0.123257 Br\n0.206427 0.836244 0.601056 Br\n0.206427 0.163756 0.101056 Br\n0.252801 0.425774 0.428582 Br\n0.950549 0.375573 0.623257 Br\n0.252801 0.574226 0.928582 Br\n-0.014501 0.927208 0.314777 Br\n",
"nsites": 18,
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"elements": [
"Al",
"Se",
"Br"
],
"chemical_system": "Al-Br-Se",
"density": 3.649835597811827,
"density_atomic": 0.029735077600664992,
"volume": 605.3456541037394,
"volume_molar": 20.252648541483282,
"formula_full": "Al2 Se2 Br14",
"formula_reduced": "AlSeBr7",
"formula_anonymous": "ABC7",
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"spacegroup": 7
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{
"id": "jvasp-22934",
"created_at": "2022-09-04T14:38:12.743062Z",
"updated_at": "2022-09-04T14:38:12.743082Z",
"structure_string": "Sm4 Pt4 F28\n1.0\n0.000000 8.993495 0.021499\n5.486786 0.000000 0.000000\n0.000000 -5.675333 -10.758330\nSm Pt F\n4 4 28\ndirect\n0.812041 0.762589 0.236780 Sm\n0.187958 0.262589 0.263220 Sm\n0.187958 0.237412 0.763220 Sm\n0.812041 0.737412 0.736780 Sm\n0.271876 0.757304 0.041766 Pt\n0.728124 0.257303 0.458234 Pt\n0.728124 0.242697 0.958234 Pt\n0.271876 0.742697 0.541766 Pt\n0.025149 0.749581 0.451426 F\n0.719171 0.954824 0.369471 F\n0.280828 0.454823 0.130529 F\n0.280829 0.045177 0.630529 F\n0.719171 0.545178 0.869471 F\n0.742186 0.434308 0.323496 F\n0.257814 0.565693 0.676504 F\n0.257814 0.934309 0.176504 F\n0.974851 0.249581 0.048574 F\n0.962985 0.392803 0.770595 F\n0.037015 0.892803 0.729405 F\n0.742186 0.065692 0.823496 F\n0.974851 0.250419 0.548574 F\n0.482238 0.280044 0.364148 F\n0.517761 0.719957 0.635852 F\n0.482238 0.219956 0.864148 F\n0.037014 0.607198 0.229405 F\n0.517761 0.780044 0.135852 F\n0.270457 0.066884 0.960116 F\n0.729543 0.566884 0.539884 F\n0.729543 0.933117 0.039884 F\n0.270457 0.433117 0.460116 F\n0.706681 0.074257 0.588721 F\n0.293319 0.574257 0.911279 F\n0.293319 0.925744 0.411279 F\n0.706680 0.425744 0.088721 F\n0.025149 0.750420 0.951426 F\n0.962985 0.107198 0.270595 F\n",
"nsites": 36,
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"elements": [
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"volume": 530.2044438292382,
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"formula_full": "Sm4 Pt4 F28",
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"spacegroup": 14
},
{
"id": "jvasp-5506",
"created_at": "2022-09-04T14:36:02.120132Z",
"updated_at": "2022-09-04T14:36:02.120158Z",
"structure_string": "Au4 Se4 Cl28\n1.0\n0.000000 8.376473 0.032525\n9.991076 0.000000 0.000000\n0.000000 -3.859421 -11.602832\nAu Se Cl\n4 4 28\ndirect\n0.776453 0.079684 0.945292 Au\n0.223546 0.579685 0.554707 Au\n0.223546 0.920316 0.054707 Au\n0.776453 0.420316 0.445293 Au\n0.757104 0.705430 0.003014 Se\n0.242895 0.205430 0.496986 Se\n0.242895 0.294570 0.996986 Se\n0.757104 0.794570 0.503014 Se\n0.937541 0.252152 0.053253 Cl\n0.731796 0.299572 0.278188 Cl\n0.268204 0.799572 0.221811 Cl\n0.268204 0.700428 0.721811 Cl\n0.731796 0.200428 0.778188 Cl\n0.717076 0.950344 0.368755 Cl\n0.282924 0.049657 0.631244 Cl\n0.282924 0.450344 0.131244 Cl\n0.062459 0.752153 0.446746 Cl\n0.894393 0.911602 0.656592 Cl\n0.105607 0.411602 0.843407 Cl\n0.717076 0.549657 0.868755 Cl\n0.062459 0.747848 0.946746 Cl\n0.184595 0.040725 0.883445 Cl\n0.815405 0.959276 0.116555 Cl\n0.184595 0.459276 0.383445 Cl\n0.105607 0.088399 0.343408 Cl\n0.815405 0.540725 0.616554 Cl\n0.613753 0.907855 0.838330 Cl\n0.386247 0.407855 0.661669 Cl\n0.386246 0.092145 0.161670 Cl\n0.613753 0.592146 0.338330 Cl\n0.507794 0.810299 0.528872 Cl\n0.492205 0.310299 0.971127 Cl\n0.492205 0.189702 0.471127 Cl\n0.507794 0.689702 0.028872 Cl\n0.937541 0.247848 0.553253 Cl\n0.894393 0.588399 0.156592 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Se",
"Cl"
],
"chemical_system": "Au-Cl-Se",
"density": 3.5895917135696482,
"density_atomic": 0.037121568712647025,
"volume": 969.7866024647575,
"volume_molar": 16.22275396445815,
"formula_full": "Au4 Se4 Cl28",
"formula_reduced": "AuSeCl7",
"formula_anonymous": "ABC7",
"energy_above_hull": 0.2960166010185184,
"spacegroup": 14
},
{
"id": "jvasp-97376",
"created_at": "2022-09-04T14:36:07.697849Z",
"updated_at": "2022-09-04T14:36:07.697867Z",
"structure_string": "S4 I4 Cl28\n1.0\n8.134573 -0.073508 0.000000\n-3.348148 9.836709 0.000000\n0.000000 0.000000 12.449695\nS I Cl\n4 4 28\ndirect\n0.243114 0.138918 0.084070 S\n0.743114 0.138918 0.415930 S\n0.756885 0.861082 0.915930 S\n0.256885 0.861082 0.584070 S\n0.845389 0.271948 0.903078 I\n0.654610 0.728052 0.403078 I\n0.345390 0.271948 0.596923 I\n0.154610 0.728052 0.096923 I\n0.471079 0.098741 0.107163 Cl\n0.575119 0.894612 0.275261 Cl\n0.075119 0.894612 0.224739 Cl\n0.735835 0.577432 0.535118 Cl\n0.764164 0.422568 0.035118 Cl\n0.264164 0.422568 0.464883 Cl\n0.235835 0.577432 0.964883 Cl\n0.661720 0.573672 0.251233 Cl\n0.838279 0.426327 0.751234 Cl\n0.338279 0.426327 0.748767 Cl\n0.161720 0.573673 0.248767 Cl\n0.636685 0.892968 0.561313 Cl\n0.863314 0.107032 0.061312 Cl\n0.363314 0.107032 0.438688 Cl\n0.136686 0.892968 0.938688 Cl\n0.802053 0.256726 0.551449 Cl\n0.697946 0.743274 0.051449 Cl\n0.424881 0.105388 0.724739 Cl\n0.302053 0.256726 0.948552 Cl\n0.767777 0.284517 0.300972 Cl\n0.732222 0.715483 0.800972 Cl\n0.232222 0.715483 0.699029 Cl\n0.267777 0.284517 0.199028 Cl\n0.971079 0.098741 0.392837 Cl\n0.528920 0.901259 0.892838 Cl\n0.028920 0.901259 0.607163 Cl\n0.924880 0.105388 0.775261 Cl\n0.197946 0.743274 0.448551 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"I",
"Cl"
],
"chemical_system": "Cl-I-S",
"density": 2.723001726738146,
"density_atomic": 0.03624908554147507,
"volume": 993.128501374467,
"volume_molar": 16.613221189013593,
"formula_full": "S4 I4 Cl28",
"formula_reduced": "SICl7",
"formula_anonymous": "ABC7",
"energy_above_hull": 0.2751038608333335,
"spacegroup": 14
}
]
}