HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=3",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites",
"results": [
{
"id": "jvasp-91424",
"created_at": "2022-09-04T14:36:02.362516Z",
"updated_at": "2022-09-04T14:36:02.362541Z",
"structure_string": "Ca12 Nb16 O48 F8\n1.0\n10.562804 -0.000000 -0.000000\n0.000000 10.562804 -0.000000\n-0.000000 -0.000000 10.562804\nCa Nb O F\n12 16 48 8\ndirect\n0.875000 0.864650 0.614651 Ca\n0.385349 0.375000 0.635349 Ca\n0.135349 0.114651 0.625000 Ca\n0.114651 0.625000 0.135349 Ca\n0.625000 0.135349 0.114651 Ca\n0.364651 0.885349 0.125000 Ca\n0.614651 0.875000 0.864650 Ca\n0.375000 0.635349 0.385349 Ca\n0.864650 0.614651 0.875000 Ca\n0.635349 0.385349 0.375000 Ca\n0.885349 0.125000 0.364651 Ca\n0.125000 0.364651 0.885349 Ca\n0.125000 0.623592 0.626408 Nb\n0.125000 0.125000 0.125000 Nb\n0.625000 0.876407 0.373592 Nb\n0.376408 0.126408 0.375000 Nb\n0.623592 0.626408 0.125000 Nb\n0.625000 0.375000 0.875000 Nb\n0.123592 0.873592 0.875000 Nb\n0.876407 0.373592 0.625000 Nb\n0.375000 0.875000 0.625000 Nb\n0.375000 0.376408 0.126408 Nb\n0.626408 0.125000 0.623592 Nb\n0.875000 0.625000 0.375000 Nb\n0.373592 0.625000 0.876407 Nb\n0.873592 0.875000 0.123592 Nb\n0.875000 0.123592 0.873592 Nb\n0.126408 0.375000 0.376408 Nb\n0.489535 0.491667 0.811803 O\n0.258333 0.739535 0.561803 O\n0.561803 0.258333 0.739535 O\n0.188196 0.989535 0.008333 O\n0.244559 0.747753 0.948749 O\n0.744559 0.752246 0.051250 O\n0.752246 0.051250 0.744559 O\n0.239535 0.938196 0.741667 O\n0.997753 0.994559 0.801250 O\n0.198749 0.497753 0.505440 O\n0.448749 0.255440 0.252247 O\n0.551250 0.755440 0.247753 O\n0.755440 0.247753 0.551250 O\n0.010465 0.508333 0.311804 O\n0.948749 0.244559 0.747753 O\n0.260465 0.061804 0.241667 O\n0.747753 0.948749 0.244559 O\n0.510465 0.991667 0.688196 O\n0.508333 0.311804 0.010465 O\n0.811803 0.489535 0.491667 O\n0.008333 0.188196 0.989535 O\n0.698749 0.002247 0.494559 O\n0.760465 0.438196 0.758332 O\n0.438196 0.758332 0.760465 O\n0.688196 0.510465 0.991667 O\n0.247753 0.551250 0.755440 O\n0.002247 0.494559 0.698749 O\n0.311804 0.010465 0.508333 O\n0.491667 0.811803 0.489535 O\n0.252247 0.448749 0.255440 O\n0.061804 0.241667 0.260465 O\n0.989535 0.008333 0.188196 O\n0.051250 0.744559 0.752246 O\n0.505440 0.198749 0.497753 O\n0.991667 0.688196 0.510465 O\n0.741667 0.239535 0.938196 O\n0.494559 0.698749 0.002247 O\n0.739535 0.561803 0.258333 O\n0.502246 0.005440 0.301250 O\n0.938196 0.741667 0.239535 O\n0.005440 0.301250 0.502246 O\n0.301250 0.502246 0.005440 O\n0.758332 0.760465 0.438196 O\n0.255440 0.252247 0.448749 O\n0.801250 0.997753 0.994559 O\n0.497753 0.505440 0.198749 O\n0.994559 0.801250 0.997753 O\n0.241667 0.260465 0.061804 O\n0.239243 0.260756 0.739243 F\n0.510756 0.989243 0.010757 F\n0.010757 0.510756 0.989243 F\n0.489243 0.489243 0.489243 F\n0.260756 0.739243 0.239243 F\n0.739243 0.239243 0.260756 F\n0.989243 0.010757 0.510756 F\n0.760756 0.760756 0.760756 F\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Ca",
"Nb",
"O",
"F"
],
"chemical_system": "Ca-F-Nb-O",
"density": 4.06834580425725,
"density_atomic": 0.07127572152219276,
"volume": 1178.5219175065852,
"volume_molar": 8.44907723329734,
"formula_full": "Ca12 Nb16 O48 F8",
"formula_reduced": "Ca3Nb4(O6F)2",
"formula_anonymous": "A2B3C4D12",
"energy_above_hull": 2.826801496428572,
"spacegroup": 212
},
{
"id": "jvasp-97956",
"created_at": "2022-09-04T14:35:49.040641Z",
"updated_at": "2022-09-04T14:35:49.040669Z",
"structure_string": "B4 H40 C8 N20 O12\n1.0\n6.633291 0.000000 0.000000\n0.000000 9.531681 0.000000\n0.000000 0.000000 10.713247\nB H C N O\n4 40 8 20 12\ndirect\n0.856819 0.059718 0.938117 B\n0.643181 0.940282 0.438117 B\n0.356819 0.440282 0.061883 B\n0.143181 0.559718 0.561883 B\n0.406397 0.965786 0.119934 H\n0.093602 0.034214 0.619934 H\n0.845495 0.366488 0.269436 H\n0.654505 0.633511 0.769436 H\n0.345495 0.133512 0.730564 H\n0.154505 0.866488 0.230564 H\n0.838612 0.185360 0.303667 H\n0.661388 0.814640 0.803667 H\n0.161388 0.685360 0.196333 H\n0.593602 0.465786 0.380066 H\n0.445826 0.204640 0.424347 H\n0.054174 0.795359 0.924347 H\n0.945825 0.295359 0.575654 H\n0.554174 0.704640 0.075653 H\n0.366871 0.350898 0.481968 H\n0.866870 0.149102 0.518033 H\n0.633129 0.850898 0.018033 H\n0.338612 0.314640 0.696333 H\n0.906397 0.534214 0.880066 H\n0.133129 0.649102 0.981968 H\n0.399744 0.067516 0.252062 H\n0.100256 0.932484 0.752062 H\n0.866561 0.193721 0.768029 H\n0.366561 0.306279 0.231971 H\n0.133439 0.693721 0.731972 H\n0.839409 0.030704 0.144766 H\n0.660591 0.969296 0.644766 H\n0.339409 0.469296 0.855234 H\n0.160591 0.530704 0.355234 H\n0.160258 0.024674 0.934818 H\n0.633439 0.806279 0.268029 H\n0.660258 0.475326 0.065183 H\n0.839742 0.524674 0.565183 H\n0.557070 0.027752 0.912151 H\n0.942930 0.972248 0.412151 H\n0.057070 0.472248 0.087849 H\n0.442930 0.527752 0.587849 H\n0.600256 0.567516 0.247938 H\n0.899744 0.432484 0.747938 H\n0.339742 0.975326 0.434817 H\n0.146403 0.738012 0.382539 C\n0.353597 0.261988 0.882540 C\n0.646403 0.761988 0.617461 C\n0.853597 0.238012 0.117461 C\n0.362120 0.173939 0.086099 C\n0.637880 0.673939 0.413901 C\n0.862120 0.326061 0.913901 C\n0.137880 0.826061 0.586100 C\n0.156148 0.605674 0.423167 N\n0.359372 0.234514 0.759317 N\n0.140628 0.765486 0.259316 N\n0.640628 0.734514 0.740684 N\n0.859372 0.265486 0.240684 N\n0.141062 0.941867 0.659686 N\n0.358938 0.058132 0.159686 N\n0.641062 0.558132 0.340314 N\n0.858938 0.441868 0.840314 N\n0.343852 0.394326 0.923167 N\n0.636780 0.801654 0.364131 N\n0.843852 0.105674 0.076833 N\n0.139967 0.850056 0.460834 N\n0.360033 0.149944 0.960834 N\n0.639967 0.649944 0.539166 N\n0.860033 0.350056 0.039166 N\n0.136780 0.698346 0.635870 N\n0.363220 0.301654 0.135869 N\n0.863220 0.198346 0.864131 N\n0.656148 0.894326 0.576833 N\n0.073822 0.693501 0.906627 O\n0.426178 0.306499 0.406627 O\n0.316507 0.473050 0.600751 O\n0.183493 0.526950 0.100750 O\n0.816507 0.026950 0.399250 O\n0.465306 0.028678 0.416312 O\n0.965305 0.471322 0.583689 O\n0.534694 0.528678 0.083689 O\n0.034694 0.971322 0.916312 O\n0.926178 0.193501 0.593373 O\n0.683493 0.973050 0.899250 O\n0.573822 0.806498 0.093373 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "B-C-H-N-O",
"density": 1.5978148833664698,
"density_atomic": 0.12401083131699232,
"volume": 677.3601878797347,
"volume_molar": 4.856140948371199,
"formula_full": "B4 H40 C8 N20 O12",
"formula_reduced": "BH10C2N5O3",
"formula_anonymous": "AB2C3D5E10",
"energy_above_hull": 4.511779968253968,
"spacegroup": 19
},
{
"id": "jvasp-98636",
"created_at": "2022-09-04T14:36:17.952139Z",
"updated_at": "2022-09-04T14:36:17.952152Z",
"structure_string": "Na8 Te4 H40 O32\n1.0\n6.677936 3.678778 -0.847417\n-6.677936 3.678778 0.847417\n0.104157 0.000000 17.021862\nNa Te H O\n8 4 40 32\ndirect\n0.469051 0.564037 0.575156 Na\n0.564037 0.469051 0.924844 Na\n0.530950 0.435963 0.424844 Na\n0.435963 0.530949 0.075156 Na\n0.516372 0.516371 0.750000 Na\n0.483629 0.483629 0.250000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 -0.000000 -0.000000 Na\n0.147325 0.825570 0.183255 Te\n0.825570 0.147325 0.316745 Te\n0.852676 0.174430 0.816745 Te\n0.174431 0.852675 0.683255 Te\n0.875270 0.768186 0.342713 H\n0.768186 0.875270 0.157287 H\n0.832045 0.843293 0.455188 H\n0.843293 0.832045 0.044812 H\n0.167956 0.156707 0.544812 H\n0.156707 0.167955 0.955188 H\n0.874138 0.805236 0.545536 H\n0.125863 0.194764 0.454464 H\n0.588076 0.911045 0.655866 H\n0.795906 0.901209 0.655619 H\n0.901209 0.795906 0.844381 H\n0.204095 0.098791 0.344381 H\n0.098791 0.204095 0.155619 H\n0.231814 0.124730 0.842713 H\n0.911045 0.588076 0.844134 H\n0.411924 0.088956 0.344134 H\n0.088956 0.411924 0.155866 H\n0.194764 0.125862 0.045536 H\n0.124730 0.231814 0.657287 H\n0.805236 0.874138 0.954463 H\n0.877771 0.556792 0.340050 H\n0.556792 0.877770 0.159950 H\n0.774418 0.469308 0.646701 H\n0.469309 0.774418 0.853299 H\n0.530692 0.225583 0.146701 H\n0.554886 0.253250 0.647318 H\n0.253251 0.554886 0.852682 H\n0.445115 0.746750 0.352682 H\n0.746750 0.445115 0.147318 H\n0.432964 0.840471 0.458918 H\n0.225583 0.530692 0.353299 H\n0.567037 0.159529 0.541082 H\n0.159530 0.567036 0.958918 H\n0.366013 0.851294 0.543598 H\n0.851295 0.366013 0.956402 H\n0.633988 0.148706 0.456402 H\n0.148706 0.633987 0.043598 H\n0.122230 0.443208 0.659950 H\n0.840471 0.432964 0.041082 H\n0.443209 0.122230 0.840050 H\n0.755959 0.341671 0.997728 O\n0.733545 0.780757 0.000942 O\n0.219244 0.266456 0.500942 O\n0.266456 0.219244 0.999058 O\n0.651973 0.828592 0.673527 O\n0.828593 0.651973 0.826473 O\n0.348027 0.171408 0.326473 O\n0.376772 0.595943 0.345760 O\n0.623228 0.404057 0.654240 O\n0.404058 0.623228 0.845759 O\n0.595943 0.376772 0.154240 O\n0.341671 0.755959 0.502272 O\n0.780757 0.733544 0.499058 O\n0.171408 0.348027 0.173527 O\n0.622331 0.794257 0.172598 O\n0.992655 0.420561 0.874260 O\n0.377670 0.205743 0.827402 O\n0.205743 0.377669 0.672597 O\n0.402497 0.968547 0.134035 O\n0.968547 0.402497 0.365965 O\n0.597503 0.031454 0.865965 O\n0.031454 0.597503 0.634035 O\n0.007345 0.579440 0.125740 O\n0.579440 0.007345 0.374260 O\n0.420561 0.992655 0.625740 O\n0.023792 0.962446 0.125514 O\n0.962447 0.023792 0.374486 O\n0.976208 0.037554 0.874486 O\n0.037554 0.976208 0.625514 O\n0.658329 0.244042 0.497728 O\n0.794258 0.622331 0.327402 O\n0.244042 0.658329 0.002272 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"Te",
"H",
"O"
],
"chemical_system": "H-Na-O-Te",
"density": 2.4732157201082825,
"density_atomic": 0.10035968675928437,
"volume": 836.9894597367212,
"volume_molar": 6.000557549012961,
"formula_full": "Na8 Te4 H40 O32",
"formula_reduced": "Na2Te(H5O4)2",
"formula_anonymous": "AB2C8D10",
"energy_above_hull": 2.6292777984126987,
"spacegroup": 15
},
{
"id": "jvasp-98428",
"created_at": "2022-09-04T14:36:17.712939Z",
"updated_at": "2022-09-04T14:36:17.712971Z",
"structure_string": "Na6 B12 H30 O36\n1.0\n5.580659 3.221994 6.984681\n-5.580659 3.221994 6.984681\n0.000000 -6.443989 6.984681\nNa B H O\n6 12 30 36\ndirect\n0.500000 0.167410 0.832590 Na\n0.832589 0.500000 0.167411 Na\n0.167410 0.832590 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.917889 0.917889 0.917891 Na\n0.082110 0.082110 0.082110 Na\n0.525857 0.106659 0.230745 B\n0.230745 0.525856 0.106660 B\n0.769254 0.893340 0.474144 B\n0.893340 0.474143 0.769256 B\n0.474143 0.769255 0.893341 B\n0.106659 0.230745 0.525857 B\n0.118021 0.480580 0.550055 B\n0.550054 0.118021 0.480580 B\n0.881978 0.449945 0.519421 B\n0.449945 0.519420 0.881979 B\n0.519420 0.881978 0.449946 B\n0.480579 0.550054 0.118022 B\n0.237869 0.351192 0.941501 H\n0.830467 0.168877 0.681029 H\n0.681028 0.830467 0.168878 H\n0.168877 0.681028 0.830468 H\n0.318971 0.831122 0.169533 H\n0.831122 0.169532 0.318972 H\n0.843562 0.263382 0.981133 H\n0.263382 0.981132 0.843563 H\n0.736618 0.156437 0.018868 H\n0.156437 0.018868 0.736618 H\n0.018867 0.736618 0.156438 H\n0.941501 0.237869 0.351192 H\n0.981132 0.843562 0.263383 H\n0.351192 0.941501 0.237870 H\n0.169533 0.318971 0.831122 H\n0.648808 0.762130 0.058500 H\n0.058499 0.648808 0.762131 H\n0.431084 0.731921 0.621573 H\n0.621572 0.431084 0.731922 H\n0.731921 0.621572 0.431085 H\n0.378427 0.268079 0.568916 H\n0.568916 0.378427 0.268079 H\n0.268079 0.568916 0.378428 H\n0.714230 0.474460 0.945559 H\n0.945558 0.714230 0.474461 H\n0.285769 0.054442 0.525539 H\n0.054442 0.525539 0.285769 H\n0.525539 0.285769 0.054442 H\n0.762130 0.058499 0.648808 H\n0.474460 0.945558 0.714232 H\n0.233352 0.567156 0.488730 O\n0.174279 0.079109 0.523318 O\n0.567156 0.488729 0.233353 O\n0.476681 0.920890 0.825722 O\n0.825721 0.476681 0.920891 O\n0.920890 0.825721 0.476682 O\n0.079109 0.523318 0.174279 O\n0.222067 0.265405 0.914133 O\n0.777932 0.085867 0.734596 O\n0.734595 0.777932 0.085868 O\n0.085867 0.734595 0.777933 O\n0.265404 0.914132 0.222068 O\n0.914132 0.222067 0.265405 O\n0.488729 0.233352 0.567156 O\n-0.000000 0.844571 0.155429 O\n0.523318 0.174279 0.079110 O\n0.766647 0.511270 0.432845 O\n0.814278 0.449995 0.683944 O\n0.432844 0.766647 0.511271 O\n0.155428 -0.000000 0.844572 O\n-0.000000 0.539615 0.460386 O\n0.460385 -0.000000 0.539615 O\n0.539614 0.460385 0.000000 O\n0.711905 0.041067 0.491459 O\n0.491458 0.711905 0.041068 O\n0.041068 0.491458 0.711905 O\n0.508541 0.958932 0.288096 O\n0.958932 0.288095 0.508542 O\n0.288095 0.508541 0.958933 O\n0.449995 0.683943 0.814279 O\n0.683943 0.814278 0.449996 O\n0.185722 0.316057 0.550005 O\n0.316056 0.550004 0.185722 O\n0.550004 0.185722 0.316057 O\n0.511270 0.432844 0.766648 O\n0.844571 0.155428 0.000000 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 1.9257344446415905,
"density_atomic": 0.11147338807418554,
"volume": 753.5430783183696,
"volume_molar": 5.402312483758244,
"formula_full": "Na6 B12 H30 O36",
"formula_reduced": "NaB2H5O6",
"formula_anonymous": "AB2C5D6",
"energy_above_hull": 3.0176710833333336,
"spacegroup": 155
},
{
"id": "jvasp-96888",
"created_at": "2022-09-04T14:36:30.824447Z",
"updated_at": "2022-09-04T14:36:30.824476Z",
"structure_string": "Na8 Si16 Cu12 O48\n1.0\n7.601954 -0.000000 0.000000\n0.000000 10.284774 0.000000\n0.000000 0.000000 13.679632\nNa Si Cu O\n8 16 12 48\ndirect\n0.039923 0.750000 0.166470 Na\n0.185315 0.750000 0.486969 Na\n0.460077 0.250000 0.666470 Na\n0.814684 0.250000 0.513030 Na\n0.314684 0.250000 0.986969 Na\n0.539923 0.750000 0.333530 Na\n0.960076 0.250000 0.833530 Na\n0.685315 0.750000 0.013030 Na\n0.678923 0.035160 0.876919 Si\n0.321077 0.535160 0.123081 Si\n0.778486 0.470533 0.662350 Si\n0.221514 0.970532 0.337650 Si\n0.278486 0.029467 0.837650 Si\n0.778486 0.029467 0.662350 Si\n0.821076 0.535160 0.376919 Si\n0.721513 0.970532 0.162350 Si\n0.721513 0.529467 0.162350 Si\n0.178923 0.035160 0.623081 Si\n0.678923 0.464839 0.876919 Si\n0.178923 0.464839 0.623081 Si\n0.321077 0.964839 0.123081 Si\n0.221514 0.529467 0.337650 Si\n0.821076 0.964839 0.376919 Si\n0.278486 0.470533 0.837650 Si\n0.264121 0.250000 0.218708 Cu\n0.251388 0.750000 0.939035 Cu\n0.248612 0.250000 0.439035 Cu\n0.000000 0.500000 0.000000 Cu\n0.751388 0.750000 0.560965 Cu\n0.748611 0.250000 0.060965 Cu\n0.735878 0.750000 0.781292 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.764121 0.250000 0.281292 Cu\n0.000000 0.000000 0.000000 Cu\n0.235878 0.750000 0.718708 Cu\n0.371684 0.594973 0.405083 O\n0.371684 0.905027 0.405083 O\n0.761232 0.405423 0.773027 O\n0.206872 0.619697 0.619172 O\n0.261233 0.094577 0.726973 O\n0.970105 0.081071 0.618486 O\n0.284032 0.109388 0.533702 O\n0.268145 0.871257 0.828411 O\n0.784031 0.390611 0.966298 O\n0.261233 0.405423 0.726973 O\n0.793127 0.119697 0.380828 O\n0.128316 0.094973 0.905083 O\n0.293128 0.119697 0.119172 O\n0.784031 0.109388 0.966298 O\n0.628316 0.405027 0.594916 O\n0.029894 0.918928 0.381514 O\n0.284032 0.390611 0.533702 O\n0.470106 0.418928 0.881514 O\n0.715968 0.890611 0.466298 O\n0.731855 0.371257 0.171589 O\n0.715968 0.609388 0.466298 O\n0.768145 0.871257 0.671589 O\n0.029894 0.581071 0.381514 O\n0.238767 0.594577 0.226973 O\n0.761232 0.094577 0.773027 O\n0.793127 0.380303 0.380828 O\n0.970105 0.418928 0.618486 O\n0.731855 0.128743 0.171589 O\n0.738767 0.905422 0.273027 O\n0.231855 0.371257 0.328411 O\n0.529894 0.918928 0.118486 O\n0.706872 0.880302 0.880828 O\n0.215968 0.609388 0.033702 O\n0.706872 0.619697 0.880828 O\n0.871683 0.905027 0.094916 O\n0.238767 0.905422 0.226973 O\n0.529894 0.581071 0.118486 O\n0.738767 0.594577 0.273027 O\n0.268145 0.628743 0.828411 O\n0.470106 0.081071 0.881514 O\n0.871683 0.594973 0.094916 O\n0.628316 0.094973 0.594916 O\n0.293128 0.380303 0.119172 O\n0.768145 0.628743 0.671589 O\n0.128316 0.405027 0.905083 O\n0.231855 0.128743 0.328411 O\n0.215968 0.890611 0.033702 O\n0.206872 0.880302 0.619172 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"Si",
"Cu",
"O"
],
"chemical_system": "Cu-Na-O-Si",
"density": 3.3594925843236045,
"density_atomic": 0.07853891213451696,
"volume": 1069.5335307946411,
"volume_molar": 7.667716035696576,
"formula_full": "Na8 Si16 Cu12 O48",
"formula_reduced": "Na2Cu3(SiO3)4",
"formula_anonymous": "A2B3C4D12",
"energy_above_hull": 2.23864455952381,
"spacegroup": 62
},
{
"id": "jvasp-98488",
"created_at": "2022-09-04T14:36:15.137523Z",
"updated_at": "2022-09-04T14:36:15.137546Z",
"structure_string": "Li40 Tl8 O32\n1.0\n4.742515 -0.000000 0.000000\n0.000000 13.298863 0.000000\n-0.000000 0.000000 13.298863\nLi Tl O\n40 8 32\ndirect\n0.750001 0.879778 0.120222 Li\n0.816031 0.390422 0.141599 Li\n0.316030 0.141599 0.109578 Li\n0.750001 0.250000 0.750000 Li\n0.250000 0.750000 0.250000 Li\n0.250000 0.250000 0.750000 Li\n0.750001 0.750000 0.250000 Li\n0.157641 0.750000 0.750000 Li\n0.657642 0.750000 0.750000 Li\n0.842360 0.250000 0.250000 Li\n0.342359 0.250000 0.250000 Li\n0.750001 0.487964 0.512036 Li\n0.250000 0.987964 0.487964 Li\n0.250000 0.512036 0.012036 Li\n0.750001 0.012036 0.987964 Li\n0.250000 0.512036 0.487964 Li\n0.750001 0.012036 0.512036 Li\n0.750001 0.487964 0.987964 Li\n0.816031 0.109578 0.358401 Li\n0.316030 0.358401 0.390422 Li\n0.683971 0.641599 0.890422 Li\n0.683971 0.858401 0.609577 Li\n0.250000 0.379778 0.879778 Li\n0.250000 0.120222 0.620221 Li\n0.750001 0.620221 0.379778 Li\n0.250000 0.120222 0.879778 Li\n0.750001 0.620221 0.120222 Li\n0.250000 0.379778 0.620221 Li\n0.816031 0.109578 0.141599 Li\n0.816031 0.390422 0.358401 Li\n0.750001 0.879778 0.379778 Li\n0.316030 0.358401 0.109578 Li\n0.683971 0.641599 0.609577 Li\n0.183970 0.890422 0.641599 Li\n0.183970 0.609577 0.858401 Li\n0.683971 0.858401 0.890422 Li\n0.183970 0.890422 0.858401 Li\n0.183970 0.609577 0.641599 Li\n0.316030 0.141599 0.390422 Li\n0.250000 0.987964 0.012036 Li\n0.210813 0.750000 0.477000 Tl\n0.789188 0.250000 0.977000 Tl\n0.289188 0.977000 0.250000 Tl\n0.710813 0.023000 0.750000 Tl\n0.710813 0.477000 0.750000 Tl\n0.210813 0.750000 0.023000 Tl\n0.289188 0.523000 0.250000 Tl\n0.789188 0.250000 0.523000 Tl\n0.531743 0.489670 0.386362 O\n0.968258 0.613637 0.510330 O\n0.968258 0.886362 0.989670 O\n0.468258 0.510330 0.886362 O\n0.468258 0.989670 0.613637 O\n0.531743 0.010330 0.113637 O\n0.974648 0.863850 0.250000 O\n0.586019 0.250000 0.134345 O\n0.586019 0.250000 0.365654 O\n0.086019 0.365654 0.250000 O\n0.913982 0.634345 0.750000 O\n0.913982 0.865654 0.750000 O\n0.413982 0.750000 0.634345 O\n0.413982 0.750000 0.865654 O\n0.031743 0.113637 0.489670 O\n0.974648 0.636150 0.250000 O\n0.474647 0.250000 0.863850 O\n0.086019 0.134345 0.250000 O\n0.025353 0.136150 0.750000 O\n0.025353 0.363850 0.750000 O\n0.525354 0.750000 0.136150 O\n0.525354 0.750000 0.363850 O\n0.468258 0.510330 0.613637 O\n0.968258 0.886362 0.510330 O\n0.968258 0.613637 0.989670 O\n0.468258 0.989670 0.886362 O\n0.531743 0.010330 0.386362 O\n0.031743 0.386362 0.010330 O\n0.031743 0.113637 0.010330 O\n0.031743 0.386362 0.489670 O\n0.474647 0.250000 0.636150 O\n0.531743 0.489670 0.113637 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Tl",
"O"
],
"chemical_system": "Li-O-Tl",
"density": 4.800285630583386,
"density_atomic": 0.09537888686200348,
"volume": 838.7600509088135,
"volume_molar": 6.31391386304705,
"formula_full": "Li40 Tl8 O32",
"formula_reduced": "Li5TlO4",
"formula_anonymous": "AB4C5",
"energy_above_hull": 1.31382466,
"spacegroup": 137
},
{
"id": "jvasp-88967",
"created_at": "2022-09-04T14:35:58.752948Z",
"updated_at": "2022-09-04T14:35:58.752975Z",
"structure_string": "Ho12 Al20 O48\n1.0\n9.840839 -0.000000 -3.479262\n-4.920419 8.522416 -3.479262\n-0.000000 -0.000000 10.437786\nHo Al O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 Ho\n0.250000 0.875000 0.625001 Ho\n0.875000 0.625000 0.250000 Ho\n0.625000 0.875000 0.750001 Ho\n0.875000 0.750000 0.625001 Ho\n0.625000 0.250000 0.875001 Ho\n0.375000 0.750000 0.125000 Ho\n0.750000 0.125000 0.375000 Ho\n0.125000 0.375000 0.750000 Ho\n0.375000 0.125000 0.250000 Ho\n0.125000 0.250000 0.375000 Ho\n0.750000 0.625000 0.875001 Ho\n0.250000 0.125000 0.875000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.375000 0.250000 Al\n0.125000 0.750000 0.875001 Al\n0.875000 0.125000 0.750000 Al\n0.750000 0.375000 0.625001 Al\n0.125000 0.875000 0.250000 Al\n0.875000 0.250000 0.125000 Al\n0.375000 0.625000 0.750001 Al\n0.000000 0.000000 0.000000 Al\n0.625000 0.750000 0.375001 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.250000 0.625000 0.375000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.679344 0.097468 0.978674 O\n0.200669 0.118794 0.021326 O\n0.118794 0.021326 0.200669 O\n0.179344 0.478674 0.597468 O\n0.299331 0.320656 0.918125 O\n0.381206 0.581876 0.902533 O\n0.597468 0.179344 0.478674 O\n0.320656 0.918125 0.299332 O\n0.978674 0.679344 0.097468 O\n0.918124 0.118794 0.597468 O\n0.097468 0.618794 0.418125 O\n0.679344 0.081876 0.700669 O\n0.402532 0.820657 0.521327 O\n0.618794 0.418124 0.097468 O\n0.700669 0.679344 0.081876 O\n0.820656 0.521326 0.402533 O\n0.881206 0.978674 0.799332 O\n0.418124 0.820657 0.799332 O\n0.799331 0.881206 0.978675 O\n0.700669 0.521326 0.618795 O\n0.081876 0.700669 0.679344 O\n0.618794 0.700669 0.521327 O\n0.521326 0.402532 0.820657 O\n0.521326 0.618794 0.700670 O\n0.402532 0.081876 0.881206 O\n0.820656 0.799331 0.418125 O\n0.418124 0.097468 0.618794 O\n0.581876 0.179344 0.200669 O\n0.081876 0.881206 0.402533 O\n0.881206 0.402532 0.081876 O\n0.118794 0.597468 0.918125 O\n0.320656 0.902532 0.021327 O\n0.902532 0.021326 0.320657 O\n0.200669 0.581876 0.179344 O\n0.021326 0.200669 0.118794 O\n0.299331 0.478674 0.381206 O\n0.918124 0.299331 0.320657 O\n0.581876 0.902532 0.381206 O\n0.381206 0.299331 0.478674 O\n0.478674 0.381206 0.299331 O\n0.597468 0.918125 0.118795 O\n0.179344 0.200669 0.581876 O\n0.021326 0.320656 0.902533 O\n0.978674 0.799331 0.881207 O\n0.799331 0.418124 0.820657 O\n0.097468 0.978674 0.679344 O\n0.478674 0.597468 0.179344 O\n0.902532 0.381206 0.581876 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ho",
"Al",
"O"
],
"chemical_system": "Al-Ho-O",
"density": 6.234686402710111,
"density_atomic": 0.09138748854566336,
"volume": 875.3933527785546,
"volume_molar": 6.589677488500991,
"formula_full": "Ho12 Al20 O48",
"formula_reduced": "Ho3Al5O12",
"formula_anonymous": "A3B5C12",
"energy_above_hull": 2.448982135,
"spacegroup": 230
},
{
"id": "jvasp-59313",
"created_at": "2022-09-04T14:38:04.582874Z",
"updated_at": "2022-09-04T14:38:04.582893Z",
"structure_string": "Ca12 Al8 Si12 O48\n1.0\n9.742989 -0.000000 -3.444667\n-4.871494 8.437675 -3.444667\n0.000000 0.000000 10.334000\nCa Al Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.250001 0.875000 0.625000 Ca\n0.875001 0.625000 0.250000 Ca\n0.625001 0.875000 0.750000 Ca\n0.875001 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375001 0.750000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.250000 0.375000 Ca\n0.750001 0.625000 0.875000 Ca\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.625001 0.750000 0.375000 Si\n0.750001 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125001 0.875000 0.250000 Si\n0.125001 0.750000 0.875000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.375001 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.605582 0.916524 0.113132 O\n0.394419 0.810943 0.507551 O\n0.386868 0.303392 0.492449 O\n0.303392 0.492449 0.386868 O\n0.894419 0.007551 0.310942 O\n0.113133 0.605582 0.916524 O\n0.196609 0.583477 0.189058 O\n0.310943 0.894419 0.007551 O\n0.507551 0.394419 0.810942 O\n0.916524 0.303392 0.310942 O\n0.810943 0.803392 0.416523 O\n0.394419 0.083476 0.886868 O\n0.689058 0.105581 0.992449 O\n0.803392 0.416524 0.810942 O\n0.886868 0.394419 0.083476 O\n0.105582 0.992450 0.689058 O\n0.696609 0.507551 0.613132 O\n0.416524 0.105581 0.613132 O\n0.613133 0.696609 0.507551 O\n0.886869 0.992450 0.803391 O\n0.083477 0.886868 0.394419 O\n0.803392 0.886868 0.992449 O\n0.992450 0.689058 0.105581 O\n0.992450 0.803392 0.886868 O\n0.689058 0.083476 0.696608 O\n0.105582 0.613132 0.416524 O\n0.416524 0.810943 0.803391 O\n0.583477 0.894419 0.386868 O\n0.083477 0.696609 0.689058 O\n0.696609 0.689058 0.083476 O\n0.303392 0.310943 0.916524 O\n0.605581 0.189058 0.492449 O\n0.189058 0.492449 0.605581 O\n0.386868 0.583477 0.894419 O\n0.492449 0.386868 0.303391 O\n0.113132 0.007551 0.196608 O\n0.916524 0.113132 0.605581 O\n0.583477 0.189058 0.196608 O\n0.196609 0.113132 0.007551 O\n0.007551 0.196609 0.113132 O\n0.310943 0.916524 0.303391 O\n0.894419 0.386868 0.583476 O\n0.492450 0.605582 0.189058 O\n0.507551 0.613132 0.696608 O\n0.613133 0.416524 0.105581 O\n0.810943 0.507551 0.394419 O\n0.007551 0.310943 0.894419 O\n0.189058 0.196609 0.583476 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.5218327231965616,
"density_atomic": 0.09416868898548741,
"volume": 849.5392774590821,
"volume_molar": 6.395056387509109,
"formula_full": "Ca12 Al8 Si12 O48",
"formula_reduced": "Ca3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.389565233,
"spacegroup": 230
},
{
"id": "jvasp-60156",
"created_at": "2022-09-04T14:38:18.065431Z",
"updated_at": "2022-09-04T14:38:18.065448Z",
"structure_string": "Zn12 Ge12 Sb8 O48\n1.0\n10.308412 0.000000 -3.644574\n-5.154206 8.927346 -3.644574\n-0.000000 -0.000000 10.933721\nZn Ge Sb O\n12 12 8 48\ndirect\n0.625000 0.250000 0.875000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.750000 0.125000 0.375000 Zn\n0.125000 0.250000 0.375000 Zn\n0.375000 0.750000 0.125000 Zn\n0.250000 0.375000 0.125000 Zn\n0.875000 0.625000 0.250000 Zn\n0.250000 0.875000 0.625000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.625000 0.750000 0.375000 Ge\n0.125000 0.875000 0.250000 Ge\n0.750000 0.875000 0.125001 Ge\n0.125000 0.750000 0.875000 Ge\n0.250000 0.625000 0.375000 Ge\n0.875000 0.125000 0.750000 Ge\n0.375000 0.250000 0.625000 Ge\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n-0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.907390 0.133813 0.601543 O\n0.305847 0.898457 0.032271 O\n0.273578 0.467729 0.366187 O\n0.273578 0.305848 0.907391 O\n0.467729 0.366187 0.273578 O\n0.898457 0.366187 0.592610 O\n0.366187 0.273578 0.467729 O\n0.226422 0.133813 0.032271 O\n0.133813 0.601543 0.907391 O\n0.194152 0.226422 0.592609 O\n0.032271 0.305848 0.898457 O\n0.226422 0.592610 0.194153 O\n0.898457 0.032271 0.305848 O\n0.601543 0.907391 0.133813 O\n0.194152 0.467729 0.601543 O\n0.592609 0.898457 0.366188 O\n0.305847 0.907391 0.273578 O\n0.467729 0.601543 0.194153 O\n0.366187 0.592610 0.898457 O\n0.907390 0.273578 0.305848 O\n0.032271 0.226422 0.133813 O\n0.592609 0.194153 0.226422 O\n0.773578 0.866188 0.967730 O\n0.633813 0.726422 0.532271 O\n0.805847 0.773578 0.407391 O\n0.773578 0.407391 0.805848 O\n0.092609 0.866188 0.398457 O\n0.694152 0.101543 0.967729 O\n0.726422 0.532271 0.633813 O\n0.726422 0.694153 0.092610 O\n0.532271 0.633813 0.726422 O\n0.101543 0.633813 0.407391 O\n0.133813 0.032271 0.226422 O\n0.398457 0.805848 0.532271 O\n0.866187 0.967730 0.773578 O\n0.967729 0.773578 0.866188 O\n0.092609 0.726422 0.694153 O\n0.633813 0.407391 0.101543 O\n0.532271 0.398457 0.805848 O\n0.694152 0.092609 0.726422 O\n0.407391 0.101543 0.633813 O\n0.805847 0.532271 0.398457 O\n0.398457 0.092609 0.866187 O\n0.101543 0.967730 0.694153 O\n0.601543 0.194153 0.467729 O\n0.967729 0.694153 0.101544 O\n0.866187 0.398457 0.092610 O\n0.407390 0.805848 0.773578 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Ge",
"Sb",
"O"
],
"chemical_system": "Ge-O-Sb-Zn",
"density": 5.608826901137828,
"density_atomic": 0.07950745724064916,
"volume": 1006.1949253119747,
"volume_molar": 7.574309340282999,
"formula_full": "Zn12 Ge12 Sb8 O48",
"formula_reduced": "Zn3Ge3(SbO6)2",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 1.8148786625,
"spacegroup": 230
},
{
"id": "jvasp-60090",
"created_at": "2022-09-04T14:38:36.628018Z",
"updated_at": "2022-09-04T14:38:36.628029Z",
"structure_string": "Zn12 Si12 Sb8 O48\n1.0\n10.074197 -0.000000 -3.561767\n-5.037098 8.724511 -3.561767\n0.000000 0.000000 10.685299\nZn Si Sb O\n12 12 8 48\ndirect\n0.375000 0.750000 0.125000 Zn\n0.250000 0.375000 0.125000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.250000 0.875000 0.625000 Zn\n0.875000 0.750000 0.625000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.250000 0.375000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.625000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.750000 0.875000 0.124999 Si\n0.125000 0.750000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.125000 0.750000 Si\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n-0.000000 0.500000 0.500000 Sb\n-0.000000 -0.000000 0.500000 Sb\n-0.000000 0.500000 -0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.975667 0.705175 0.105999 O\n0.869667 0.394000 0.099175 O\n0.770493 0.400825 0.794825 O\n0.770493 0.869667 0.975666 O\n0.400825 0.794825 0.770493 O\n0.394000 0.794825 0.524333 O\n0.794825 0.770493 0.400825 O\n0.729507 0.705175 0.099175 O\n0.705175 0.106000 0.975667 O\n0.630333 0.729507 0.524333 O\n0.099175 0.869667 0.394000 O\n0.729507 0.524333 0.630333 O\n0.394000 0.099175 0.869667 O\n0.106000 0.975667 0.705175 O\n0.630333 0.400825 0.106000 O\n0.524333 0.394000 0.794825 O\n0.869667 0.975667 0.770492 O\n0.400825 0.106000 0.630333 O\n0.794825 0.524333 0.394000 O\n0.975667 0.770493 0.869666 O\n0.099175 0.729507 0.705175 O\n0.524333 0.630333 0.729507 O\n0.270493 0.294825 0.900825 O\n0.205175 0.229507 0.599175 O\n0.369667 0.270493 0.475667 O\n0.270493 0.475667 0.369667 O\n0.024333 0.294825 0.894000 O\n0.130333 0.606000 0.900825 O\n0.229507 0.599175 0.205175 O\n0.229507 0.130333 0.024333 O\n0.599175 0.205175 0.229507 O\n0.606000 0.205175 0.475667 O\n0.705175 0.099175 0.729507 O\n0.894000 0.369667 0.599175 O\n0.294825 0.900825 0.270493 O\n0.900825 0.270493 0.294825 O\n0.024333 0.229507 0.130333 O\n0.205175 0.475667 0.606000 O\n0.599175 0.894000 0.369666 O\n0.130333 0.024333 0.229507 O\n0.475667 0.606000 0.205175 O\n0.369667 0.599175 0.894000 O\n0.894000 0.024333 0.294825 O\n0.606000 0.900825 0.130333 O\n0.106000 0.630333 0.400825 O\n0.900825 0.130333 0.606000 O\n0.294825 0.894000 0.024333 O\n0.475667 0.369667 0.270493 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Sb",
"O"
],
"chemical_system": "O-Sb-Si-Zn",
"density": 5.06385957503001,
"density_atomic": 0.08518277304014844,
"volume": 939.1570284087172,
"volume_molar": 7.069669776025767,
"formula_full": "Zn12 Si12 Sb8 O48",
"formula_reduced": "Zn3Si3(SbO6)2",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.23272106,
"spacegroup": 230
},
{
"id": "jvasp-60092",
"created_at": "2022-09-04T14:38:36.037451Z",
"updated_at": "2022-09-04T14:38:36.037472Z",
"structure_string": "Zn12 Si12 Bi8 O48\n1.0\n10.177866 -0.000000 -3.598420\n-5.088933 8.814291 -3.598420\n0.000000 0.000000 10.795257\nZn Si Bi O\n12 12 8 48\ndirect\n0.375000 0.750000 0.125000 Zn\n0.250000 0.375000 0.125000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.250000 0.875000 0.625000 Zn\n0.875000 0.750000 0.625000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.250000 0.375000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.625000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.125000 0.750000 Si\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Bi\n-0.000000 -0.000000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.974902 0.708876 0.106823 O\n0.868079 0.393177 0.102053 O\n0.766026 0.397947 0.791124 O\n0.766026 0.868078 0.974902 O\n0.397947 0.791124 0.766026 O\n0.393177 0.791124 0.525099 O\n0.791124 0.766026 0.397947 O\n0.733975 0.708876 0.102053 O\n0.708876 0.106823 0.974902 O\n0.631922 0.733974 0.525099 O\n0.102053 0.868078 0.393177 O\n0.733975 0.525098 0.631922 O\n0.393177 0.102053 0.868079 O\n0.106823 0.974902 0.708876 O\n0.631922 0.397947 0.106823 O\n0.525099 0.393177 0.791124 O\n0.868079 0.974902 0.766026 O\n0.397947 0.106823 0.631922 O\n0.791124 0.525098 0.393177 O\n0.974902 0.766026 0.868079 O\n0.102053 0.733974 0.708876 O\n0.525099 0.631921 0.733975 O\n0.266026 0.291124 0.897947 O\n0.208876 0.233974 0.602053 O\n0.368079 0.266026 0.474902 O\n0.266026 0.474902 0.368079 O\n0.025098 0.291124 0.893177 O\n0.131922 0.606823 0.897947 O\n0.233975 0.602053 0.208876 O\n0.233975 0.131921 0.025098 O\n0.602053 0.208876 0.233975 O\n0.606823 0.208876 0.474902 O\n0.708876 0.102053 0.733975 O\n0.893177 0.368078 0.602053 O\n0.291124 0.897947 0.266026 O\n0.897947 0.266026 0.291124 O\n0.025098 0.233974 0.131922 O\n0.208876 0.474902 0.606823 O\n0.602053 0.893177 0.368079 O\n0.131922 0.025098 0.233975 O\n0.474902 0.606823 0.208876 O\n0.368079 0.602053 0.893177 O\n0.893177 0.025098 0.291124 O\n0.606824 0.897947 0.131922 O\n0.106823 0.631921 0.397947 O\n0.897947 0.131921 0.606823 O\n0.291124 0.893177 0.025098 O\n0.474902 0.368078 0.266026 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-O-Si-Zn",
"density": 6.107102880883915,
"density_atomic": 0.08260624629677735,
"volume": 968.4497672559294,
"volume_molar": 7.290176021755557,
"formula_full": "Zn12 Si12 Bi8 O48",
"formula_reduced": "Zn3Si3(BiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.14231438,
"spacegroup": 230
},
{
"id": "jvasp-99308",
"created_at": "2022-09-04T14:36:31.123277Z",
"updated_at": "2022-09-04T14:36:31.123302Z",
"structure_string": "Ca12 Ga8 Ge12 O48\n1.0\n6.182284 6.182284 6.182284\n6.182284 -6.182284 -6.182284\n-6.182284 6.182284 -6.182284\nCa Ga Ge O\n12 8 12 48\ndirect\n0.125000 0.874999 0.749999 Ca\n0.375000 0.625000 0.250000 Ca\n0.250000 0.874999 0.125000 Ca\n0.749999 0.625000 0.375000 Ca\n0.375000 0.250000 0.125000 Ca\n0.125000 0.749999 0.375000 Ca\n0.874999 0.125000 0.250000 Ca\n0.625000 0.375000 0.749999 Ca\n0.749999 0.125000 0.874999 Ca\n0.250000 0.375000 0.625000 Ca\n0.625000 0.749999 0.874999 Ca\n0.874999 0.250000 0.625000 Ca\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.749999 0.874999 0.625000 Ge\n0.625000 0.250000 0.375000 Ge\n0.874999 0.749999 0.125000 Ge\n0.250000 0.625000 0.874999 Ge\n0.125000 0.375000 0.250000 Ge\n0.375000 0.125000 0.749999 Ge\n0.125000 0.250000 0.874999 Ge\n0.749999 0.375000 0.125000 Ge\n0.250000 0.125000 0.375000 Ge\n0.625000 0.874999 0.250000 Ge\n0.874999 0.625000 0.749999 Ge\n0.375000 0.749999 0.625000 Ge\n0.618018 0.202345 0.518800 O\n0.683545 0.599218 0.981199 O\n0.881981 0.900781 0.084327 O\n0.400781 0.584326 0.881981 O\n0.099219 0.481199 0.683545 O\n0.702345 0.018800 0.618018 O\n0.797654 0.915673 0.816454 O\n0.518800 0.118019 0.702345 O\n0.415673 0.316454 0.797654 O\n0.084327 0.381981 0.400781 O\n0.381981 0.797654 0.481199 O\n0.183545 0.702345 0.584326 O\n0.316454 0.400781 0.018800 O\n0.118019 0.099219 0.915673 O\n0.599218 0.415673 0.118019 O\n0.900781 0.518800 0.316454 O\n0.297654 0.981199 0.381981 O\n0.202345 0.084327 0.183545 O\n0.481199 0.881981 0.297654 O\n0.584326 0.683545 0.202345 O\n0.816454 0.297654 0.415673 O\n0.981199 0.183545 0.099219 O\n0.618018 0.915673 0.099219 O\n0.481199 0.099219 0.183545 O\n0.881981 0.481199 0.797654 O\n0.900781 0.881981 0.584326 O\n0.599218 0.683545 0.481199 O\n0.202345 0.618018 0.018800 O\n0.297654 0.816454 0.915673 O\n0.018800 0.702345 0.118019 O\n0.915673 0.797654 0.316454 O\n0.584326 0.400781 0.381981 O\n0.915673 0.618018 0.599218 O\n0.316454 0.415673 0.297654 O\n0.118019 0.518800 0.202345 O\n0.183545 0.981199 0.599218 O\n0.381981 0.084327 0.900781 O\n0.099219 0.118019 0.415673 O\n0.400781 0.316454 0.518800 O\n0.797654 0.381981 0.981199 O\n0.702345 0.183545 0.084327 O\n0.981199 0.297654 0.881981 O\n0.084327 0.202345 0.683545 O\n0.415673 0.599218 0.618018 O\n0.518800 0.900781 0.816454 O\n0.683545 0.584326 0.702345 O\n0.816454 0.018800 0.400781 O\n0.018800 0.816454 0.900781 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Ga",
"Ge",
"O"
],
"chemical_system": "Ca-Ga-Ge-O",
"density": 4.705578442469818,
"density_atomic": 0.08464145895107504,
"volume": 945.1632922140683,
"volume_molar": 7.114882983622665,
"formula_full": "Ca12 Ga8 Ge12 O48",
"formula_reduced": "Ca3Ga2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 1.721009788,
"spacegroup": 230
}
]
}