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{
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{
"id": "jvasp-76838",
"created_at": "2022-09-04T14:37:10.990015Z",
"updated_at": "2022-09-04T14:37:10.990031Z",
"structure_string": "Li1 Cd2 Ni1\n1.0\n-9.207614 0.000010 -5.316003\n-9.423548 -0.102891 5.690010\n-6.161889 9.122473 0.040652\nLi Cd Ni\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.742305 -0.000000 -0.000000 Cd\n0.257694 0.000000 0.000000 Cd\n0.500000 0.000000 0.000000 Ni\n",
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{
"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,
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"elements": [
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"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",
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{
"id": "jvasp-97892",
"created_at": "2022-09-04T14:35:49.085591Z",
"updated_at": "2022-09-04T14:35:49.085620Z",
"structure_string": "Tl20 Se12\n1.0\n8.553487 0.000000 -0.000000\n-0.000000 8.553487 -0.000000\n-0.000000 -0.000000 12.875290\nTl Se\n20 12\ndirect\n0.419634 0.878935 0.097310 Tl\n0.750000 0.750000 0.281763 Tl\n0.621066 0.419634 0.097310 Tl\n0.080367 0.621066 0.097310 Tl\n0.919634 0.378935 0.902690 Tl\n0.750000 0.750000 0.781804 Tl\n0.580367 0.121065 0.902690 Tl\n0.378948 0.919656 0.402682 Tl\n0.250000 0.250000 0.718237 Tl\n0.250000 0.250000 0.218196 Tl\n0.080344 0.878949 0.597318 Tl\n0.621052 0.080344 0.597318 Tl\n0.580345 0.378948 0.402682 Tl\n0.878949 0.419656 0.597318 Tl\n0.121065 0.919634 0.902690 Tl\n0.919656 0.121052 0.402682 Tl\n0.419656 0.621052 0.597318 Tl\n0.378935 0.580367 0.902690 Tl\n0.121052 0.580345 0.402682 Tl\n0.878935 0.080367 0.097310 Tl\n0.590176 0.409854 0.749997 Se\n0.090176 0.909854 0.250003 Se\n0.250000 0.250000 0.982338 Se\n0.250000 0.250000 0.482332 Se\n0.590147 0.090176 0.250003 Se\n0.750000 0.750000 0.517668 Se\n0.409854 0.909825 0.749997 Se\n0.750000 0.750000 0.017662 Se\n0.090146 0.590176 0.749997 Se\n0.909825 0.090146 0.749997 Se\n0.409825 0.590146 0.250003 Se\n0.909854 0.409825 0.250003 Se\n",
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},
{
"id": "jvasp-22801",
"created_at": "2022-09-04T14:37:29.889848Z",
"updated_at": "2022-09-04T14:37:29.889869Z",
"structure_string": "Rb12 P4 S16\n1.0\n9.280973 0.000000 0.000000\n0.000000 9.289261 0.000000\n0.000000 0.000000 10.929102\nRb P S\n12 4 16\ndirect\n0.154389 0.089282 0.750000 Rb\n0.345611 0.589282 0.250000 Rb\n0.654389 0.410718 0.750000 Rb\n0.845611 0.910717 0.250000 Rb\n0.958842 0.704544 0.959527 Rb\n0.541158 0.204544 0.040472 Rb\n0.458842 0.795456 0.540472 Rb\n0.041158 0.295456 0.459527 Rb\n0.041158 0.295456 0.040472 Rb\n0.458842 0.795456 0.959527 Rb\n0.541158 0.204544 0.459527 Rb\n0.958842 0.704544 0.540472 Rb\n0.723385 0.979665 0.750000 P\n0.776614 0.479665 0.250000 P\n0.223385 0.520335 0.750000 P\n0.276614 0.020335 0.250000 P\n0.830048 0.044082 0.906294 S\n0.669951 0.544082 0.093706 S\n0.018685 0.429878 0.750000 S\n0.481314 0.929878 0.250000 S\n0.518685 0.070122 0.750000 S\n0.981314 0.570122 0.250000 S\n0.330049 0.455918 0.906294 S\n0.169951 0.955918 0.093706 S\n0.669951 0.544082 0.406294 S\n0.791629 0.258196 0.250000 S\n0.708371 0.758196 0.750000 S\n0.291629 0.241804 0.250000 S\n0.208371 0.741804 0.750000 S\n0.169951 0.955918 0.406294 S\n0.830048 0.044082 0.593706 S\n0.330049 0.455918 0.593706 S\n",
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"formula_full": "Rb12 P4 S16",
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},
{
"id": "jvasp-98356",
"created_at": "2022-09-04T14:35:54.084293Z",
"updated_at": "2022-09-04T14:35:54.084310Z",
"structure_string": "Ba4 B8 S12 O52\n1.0\n17.216668 0.000000 0.000000\n0.000000 12.328108 0.000000\n0.000000 0.000000 4.439351\nBa B S O\n4 8 12 52\ndirect\n0.275564 0.750000 0.467287 Ba\n0.775564 0.750000 0.032713 Ba\n0.724436 0.250000 0.532713 Ba\n0.224436 0.250000 0.967287 Ba\n0.074511 0.647874 0.428982 B\n0.574511 0.852126 0.071018 B\n0.925490 0.147874 0.571018 B\n0.425489 0.352126 0.928982 B\n0.425489 0.147874 0.928982 B\n0.074511 0.852126 0.428982 B\n0.574511 0.647874 0.071018 B\n0.925490 0.352126 0.571018 B\n0.643971 0.559722 0.564569 S\n0.051635 0.250000 0.359975 S\n0.551635 0.250000 0.140025 S\n0.948365 0.750000 0.640025 S\n0.448365 0.750000 0.859975 S\n0.143970 0.940279 0.935430 S\n0.356030 0.059721 0.435430 S\n0.856030 0.440279 0.064569 S\n0.356030 0.440279 0.435430 S\n0.856030 0.059721 0.064569 S\n0.643971 0.940279 0.564569 S\n0.143970 0.559722 0.935430 S\n0.051224 0.250000 0.037385 O\n0.159613 0.448636 0.012010 O\n0.659613 0.051364 0.487990 O\n0.840388 0.948636 0.987990 O\n0.340388 0.551364 0.512010 O\n0.840388 0.551364 0.987990 O\n0.340388 0.948636 0.512010 O\n0.159613 0.051364 0.012010 O\n0.659613 0.448636 0.487990 O\n0.116245 0.560960 0.605934 O\n0.616245 0.939040 0.894066 O\n0.426494 0.103389 0.609871 O\n0.383755 0.439040 0.105934 O\n0.883755 0.439040 0.394066 O\n0.383755 0.060960 0.105934 O\n0.116245 0.939040 0.605934 O\n0.616245 0.560960 0.894066 O\n0.073506 0.603389 0.109871 O\n0.573506 0.896611 0.390129 O\n0.926494 0.103389 0.890129 O\n0.426494 0.396611 0.609871 O\n0.926494 0.396611 0.890129 O\n0.551224 0.250000 0.462614 O\n0.883755 0.060960 0.394066 O\n0.948776 0.750000 0.962614 O\n0.709952 0.866956 0.529089 O\n0.129713 0.250000 0.484489 O\n0.111912 0.750000 0.459097 O\n0.611912 0.750000 0.040903 O\n0.888088 0.250000 0.540902 O\n0.388088 0.250000 0.959097 O\n0.491432 0.649785 0.985061 O\n0.991432 0.850215 0.514938 O\n0.508568 0.149785 0.014938 O\n0.008568 0.350215 0.485061 O\n0.508568 0.350215 0.014938 O\n0.008568 0.149785 0.485061 O\n0.491432 0.850215 0.985061 O\n0.991432 0.649785 0.514938 O\n0.209952 0.633044 0.970911 O\n0.073506 0.896611 0.109871 O\n0.790048 0.133044 0.029089 O\n0.290048 0.366956 0.470911 O\n0.790048 0.366956 0.029089 O\n0.290048 0.133044 0.470911 O\n0.209952 0.866956 0.970911 O\n0.709952 0.633044 0.529089 O\n0.370287 0.750000 0.984489 O\n0.870287 0.750000 0.515511 O\n0.629713 0.250000 0.015511 O\n0.448776 0.750000 0.537385 O\n0.573506 0.603389 0.390129 O\n",
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"elements": [
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"density": 3.2647715520170038,
"density_atomic": 0.08065820875228595,
"volume": 942.2475551547142,
"volume_molar": 7.466246589352043,
"formula_full": "Ba4 B8 S12 O52",
"formula_reduced": "BaB2S3O13",
"formula_anonymous": "AB2C3D13",
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},
{
"id": "jvasp-98195",
"created_at": "2022-09-04T14:36:12.100753Z",
"updated_at": "2022-09-04T14:36:12.100780Z",
"structure_string": "Li12 In8 P12 O48\n1.0\n8.594864 0.000000 0.008211\n0.000000 8.951855 0.000000\n0.011775 0.000000 12.276505\nLi In P O\n12 8 12 48\ndirect\n0.825444 0.214258 0.179316 Li\n0.415571 0.583395 0.183460 Li\n0.084429 0.083394 0.316540 Li\n0.915570 0.916606 0.683460 Li\n0.065720 0.508666 0.652303 Li\n0.434279 0.008666 0.847696 Li\n0.584428 0.416606 0.816540 Li\n0.565720 0.991334 0.152304 Li\n0.325444 0.285742 0.679316 Li\n0.174555 0.785743 0.820684 Li\n0.674555 0.714258 0.320684 Li\n0.934279 0.491334 0.347696 Li\n0.740924 0.035337 0.397507 In\n0.736177 0.469711 0.601695 In\n0.763821 0.969711 0.898304 In\n0.240923 0.464663 0.897506 In\n0.259075 0.964664 0.602493 In\n0.759075 0.535337 0.102493 In\n0.236178 0.030289 0.101695 In\n0.263822 0.530290 0.398304 In\n0.609532 0.122873 0.657463 P\n0.454071 0.753179 0.990887 P\n0.045927 0.253179 0.509113 P\n0.890466 0.622874 0.842536 P\n0.390467 0.877127 0.342537 P\n0.109533 0.377127 0.157463 P\n0.884688 0.887778 0.154639 P\n0.954071 0.746821 0.490887 P\n0.615311 0.387778 0.345360 P\n0.384688 0.612222 0.654639 P\n0.115310 0.112222 0.845360 P\n0.545928 0.246821 0.009113 P\n0.878542 0.606109 0.965704 O\n0.621457 0.106109 0.534295 O\n0.087152 0.366590 0.417685 O\n0.412848 0.866590 0.082315 O\n0.378542 0.893891 0.465705 O\n0.912847 0.633411 0.582315 O\n0.587151 0.133410 0.917684 O\n0.549963 0.827459 0.899080 O\n0.455495 0.377759 0.399957 O\n0.940817 0.422107 0.196223 O\n0.559182 0.922107 0.303776 O\n0.384156 0.706545 0.315166 O\n0.115843 0.206545 0.184833 O\n0.615843 0.293455 0.684833 O\n0.884156 0.793456 0.815166 O\n0.121457 0.393891 0.034295 O\n0.044505 0.877759 0.100043 O\n0.544504 0.622242 0.600042 O\n0.955494 0.122242 0.899957 O\n0.950036 0.327459 0.600919 O\n0.450036 0.172542 0.100920 O\n0.049963 0.672542 0.399080 O\n0.960123 0.127057 0.448444 O\n0.539876 0.627057 0.051555 O\n0.039876 0.872944 0.551555 O\n0.460123 0.372943 0.948444 O\n0.888259 0.002076 0.251113 O\n0.611740 0.502076 0.248887 O\n0.111740 0.997924 0.748886 O\n0.388259 0.497924 0.751113 O\n0.676782 0.234883 0.304113 O\n0.823217 0.734884 0.195886 O\n0.323217 0.765117 0.695886 O\n0.176782 0.265117 0.804113 O\n0.761342 0.954809 0.074165 O\n0.738657 0.454809 0.425835 O\n0.238657 0.045192 0.925835 O\n0.440817 0.077893 0.696223 O\n0.731305 0.029625 0.718991 O\n0.768694 0.529625 0.781008 O\n0.268694 0.970376 0.281008 O\n0.231305 0.470376 0.218992 O\n0.800161 0.807762 0.441009 O\n0.699838 0.307762 0.058991 O\n0.199838 0.192238 0.558991 O\n0.300161 0.692238 0.941009 O\n0.059182 0.577893 0.803776 O\n0.261342 0.545192 0.574165 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.764776755620068,
"density_atomic": 0.08469613491237449,
"volume": 944.5531379060798,
"volume_molar": 7.11028993971263,
"formula_full": "Li12 In8 P12 O48",
"formula_reduced": "Li3In2(PO4)3",
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},
{
"id": "jvasp-21524",
"created_at": "2022-09-04T14:35:46.215345Z",
"updated_at": "2022-09-04T14:35:46.215370Z",
"structure_string": "K8 Sn6 Se16\n1.0\n8.187925 0.000000 0.000000\n0.000000 7.885558 -2.330056\n0.000000 0.033632 14.622311\nK Sn Se\n8 6 16\ndirect\n0.250000 0.643824 0.287649 K\n0.250000 0.856176 0.712350 K\n0.750000 0.356176 0.712350 K\n0.750000 0.143824 0.287649 K\n0.250000 0.983674 0.967348 K\n0.250000 0.516326 0.032652 K\n0.750000 0.016326 0.032652 K\n0.750000 0.483674 0.967348 K\n0.750000 0.622971 0.245941 Sn\n0.750000 0.877029 0.754059 Sn\n0.250000 0.377029 0.754059 Sn\n0.250000 0.122971 0.245941 Sn\n0.250000 0.250000 0.500000 Sn\n0.750000 0.750000 0.500000 Sn\n0.416191 0.022470 0.377658 Se\n0.935480 0.109173 0.848574 Se\n0.564520 0.739401 0.848574 Se\n0.564520 0.760599 0.151426 Se\n0.064520 0.609173 0.848574 Se\n0.064520 0.890827 0.151426 Se\n0.435480 0.260599 0.151426 Se\n0.435480 0.239401 0.848574 Se\n0.083808 0.355188 0.377658 Se\n0.916191 0.855188 0.377658 Se\n0.583808 0.977530 0.622341 Se\n0.083808 0.144812 0.622341 Se\n0.583808 0.522471 0.377658 Se\n0.916191 0.644812 0.622341 Se\n0.416191 0.477529 0.622341 Se\n0.935480 0.390827 0.151426 Se\n",
"nsites": 30,
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"volume": 944.7510014994463,
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"formula_full": "K8 Sn6 Se16",
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{
"id": "jvasp-98259",
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