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{
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{
"id": "jvasp-97465",
"created_at": "2022-09-04T14:35:51.571330Z",
"updated_at": "2022-09-04T14:35:51.571352Z",
"structure_string": "Hg8 C4 N8 Cl8\n1.0\n7.820753 -0.026848 0.000000\n-2.299422 7.976796 0.000000\n0.000000 0.000000 9.036940\nHg C N Cl\n8 4 8 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.769011 0.891842 0.180223 Hg\n0.230989 0.108158 0.819777 Hg\n0.000000 0.500000 0.000000 Hg\n0.269011 0.891842 0.319777 Hg\n0.730989 0.108158 0.680223 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.931383 0.137462 0.408862 C\n0.068617 0.862538 0.591138 C\n0.431383 0.137462 0.091138 C\n0.568617 0.862538 0.908862 C\n0.401960 0.233414 0.993443 N\n0.098040 0.766586 0.493443 N\n0.465063 0.038526 0.176844 N\n0.534937 0.961475 0.823156 N\n0.965063 0.038526 0.323156 N\n0.034937 0.961475 0.676844 N\n0.901959 0.233414 0.506557 N\n0.598040 0.766586 0.006557 N\n0.920217 0.196744 0.981141 Cl\n0.748152 0.511763 0.247826 Cl\n0.079783 0.803256 0.018859 Cl\n0.579783 0.803256 0.481141 Cl\n0.248152 0.511763 0.252174 Cl\n0.420217 0.196744 0.518859 Cl\n0.251848 0.488238 0.752174 Cl\n0.751848 0.488238 0.747826 Cl\n",
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{
"id": "jvasp-62735",
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"structure_string": "Ca4 B4 H4 O12\n1.0\n-0.000002 3.552087 -0.025911\n9.597952 -0.000006 -0.000006\n0.000006 -2.873553 -7.496714\nCa B H O\n4 4 4 12\ndirect\n0.078995 0.493117 0.287530 Ca\n0.921005 0.993116 0.212469 Ca\n0.921006 0.506884 0.712470 Ca\n0.078996 0.006884 0.787530 Ca\n0.288329 0.236988 0.573981 B\n0.711673 0.736988 0.926019 B\n0.711671 0.763012 0.426019 B\n0.288328 0.263012 0.073981 B\n0.207697 0.760950 0.650009 H\n0.792300 0.260950 0.849990 H\n0.792303 0.239051 0.349991 H\n0.207701 0.739050 0.150010 H\n0.010089 0.831512 0.568440 O\n0.310680 0.379650 0.573322 O\n0.689328 0.879649 0.926678 O\n0.689321 0.620351 0.426678 O\n0.310672 0.120352 0.073322 O\n0.522090 0.153935 0.709469 O\n0.477909 0.653935 0.790531 O\n0.477910 0.846066 0.290531 O\n0.522091 0.346066 0.209469 O\n-0.010089 0.168488 0.431560 O\n0.010088 0.668488 0.068441 O\n-0.010088 0.331512 0.931559 O\n",
"nsites": 24,
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],
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"volume": 256.29830631034275,
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"formula_full": "Ca4 B4 H4 O12",
"formula_reduced": "CaBHO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 14
},
{
"id": "jvasp-89269",
"created_at": "2022-09-04T14:35:52.193165Z",
"updated_at": "2022-09-04T14:35:52.193199Z",
"structure_string": "Eu4 Sb4 O16\n1.0\n5.454591 0.000000 0.000000\n0.000000 7.516034 -1.236631\n0.000000 0.052433 7.658335\nEu Sb O\n4 4 16\ndirect\n0.773812 0.393976 0.145436 Eu\n0.273813 0.106024 0.854563 Eu\n0.226187 0.606023 0.854563 Eu\n0.726187 0.893975 0.145436 Eu\n0.270000 0.193811 0.337085 Sb\n0.770000 0.306188 0.662915 Sb\n0.730000 0.806188 0.662915 Sb\n0.230000 0.693811 0.337085 Sb\n0.980542 0.327677 0.883887 O\n0.480542 0.172322 0.116113 O\n0.376194 0.939570 0.331578 O\n0.876194 0.560428 0.668422 O\n0.623806 0.060429 0.668422 O\n0.123806 0.439571 0.331578 O\n0.405144 0.693080 0.566992 O\n0.501443 0.622988 0.172497 O\n0.594856 0.306919 0.433007 O\n0.094856 0.193080 0.566992 O\n0.519457 0.827677 0.883887 O\n0.001444 0.877011 0.827502 O\n0.498556 0.377011 0.827502 O\n0.998556 0.122988 0.172497 O\n0.905144 0.806919 0.433007 O\n0.019458 0.672322 0.116113 O\n",
"nsites": 24,
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"elements": [
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"Sb",
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],
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"density": 7.13663840485699,
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},
{
"id": "jvasp-87895",
"created_at": "2022-09-04T14:35:51.830830Z",
"updated_at": "2022-09-04T14:35:51.830848Z",
"structure_string": "Rb12 Ge4 O14\n1.0\n6.835628 0.000000 -0.190718\n0.000000 9.497644 0.000000\n-0.009463 0.000000 9.507740\nRb Ge O\n12 4 14\ndirect\n0.381540 0.285750 0.780718 Rb\n0.246141 0.524438 0.451245 Rb\n0.746141 0.975561 0.951245 Rb\n0.753860 0.475561 0.548755 Rb\n0.384064 0.147362 0.418654 Rb\n0.115936 0.647362 0.081347 Rb\n0.615936 0.852637 0.581346 Rb\n0.884065 0.352638 0.918653 Rb\n0.881540 0.214250 0.280718 Rb\n0.618460 0.714250 0.219282 Rb\n0.118461 0.785749 0.719282 Rb\n0.253860 0.024439 0.048755 Rb\n0.047995 0.861293 0.368870 Ge\n0.547995 0.638706 0.868870 Ge\n0.952006 0.138707 0.631130 Ge\n0.452006 0.361293 0.131130 Ge\n0.944119 0.916548 0.204852 O\n0.555882 0.416549 0.295148 O\n0.693015 0.159348 0.634748 O\n0.806987 0.659348 0.865251 O\n0.306986 0.840652 0.365251 O\n0.193014 0.340652 0.134749 O\n0.573898 0.210547 0.065608 O\n0.926103 0.710546 0.434392 O\n0.426103 0.789453 0.934392 O\n0.055882 0.083451 0.795148 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.500000 O\n0.444119 0.583451 0.704852 O\n0.073898 0.289453 0.565608 O\n",
"nsites": 30,
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"volume": 617.2477900401617,
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"formula_full": "Rb12 Ge4 O14",
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{
"id": "jvasp-90684",
"created_at": "2022-09-04T14:35:51.785553Z",
"updated_at": "2022-09-04T14:35:51.785587Z",
"structure_string": "Os8\n1.0\n4.986568 0.000000 -1.300267\n0.000000 4.682019 0.000000\n-0.082810 0.000000 5.168273\nOs\n8\ndirect\n0.392801 0.338121 0.795653 Os\n0.607199 0.838121 0.704346 Os\n0.607199 0.661879 0.204346 Os\n0.392801 0.161879 0.295653 Os\n0.862177 0.342459 0.638941 Os\n0.137824 0.842459 0.861058 Os\n0.137824 0.657541 0.361059 Os\n0.862177 0.157541 0.138940 Os\n",
"nsites": 8,
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},
{
"id": "jvasp-97812",
"created_at": "2022-09-04T14:35:51.952653Z",
"updated_at": "2022-09-04T14:35:51.952674Z",
"structure_string": "Sb8 S12 O48\n1.0\n4.748635 0.000000 0.000000\n0.000000 12.822982 -2.465643\n0.000000 0.035462 14.465743\nSb S O\n8 12 48\ndirect\n0.412412 0.924813 0.283625 Sb\n0.310036 0.826678 0.933100 Sb\n0.810036 0.673322 0.566900 Sb\n0.689965 0.173322 0.066900 Sb\n0.912412 0.575187 0.216375 Sb\n0.087589 0.424813 0.783625 Sb\n0.587589 0.075187 0.716375 Sb\n0.189965 0.326678 0.433100 Sb\n0.863461 0.942164 0.108713 S\n0.363461 0.557836 0.391288 S\n0.636540 0.442164 0.608712 S\n0.825149 0.651246 0.821957 S\n0.325149 0.848754 0.678043 S\n0.136540 0.057836 0.891287 S\n0.674852 0.151246 0.321957 S\n0.558372 0.335903 0.895318 S\n0.058371 0.164097 0.604682 S\n0.441629 0.664097 0.104682 S\n0.941630 0.835903 0.395318 S\n0.174852 0.348754 0.178043 S\n0.400142 0.436614 0.900016 O\n0.547227 0.136399 0.227869 O\n0.047226 0.363600 0.272131 O\n0.452774 0.863600 0.772131 O\n0.952775 0.636399 0.727869 O\n0.569596 0.063311 0.369528 O\n0.930405 0.563311 0.869528 O\n0.430405 0.936689 0.630472 O\n0.570507 0.251159 0.384164 O\n0.070507 0.248841 0.115836 O\n0.429494 0.748841 0.615836 O\n0.900143 0.063386 0.599983 O\n0.069596 0.436689 0.130472 O\n0.018638 0.842277 0.677512 O\n0.863769 0.935729 0.211274 O\n0.543346 0.303097 0.986839 O\n0.363769 0.564271 0.288726 O\n0.136232 0.064270 0.788726 O\n0.636232 0.435729 0.711274 O\n0.044454 0.853971 0.060806 O\n0.544454 0.646029 0.439194 O\n0.955547 0.146029 0.939194 O\n0.455547 0.353971 0.560806 O\n0.572522 0.934695 0.073202 O\n0.072522 0.565305 0.426798 O\n0.427479 0.065305 0.926798 O\n0.927479 0.434695 0.573202 O\n0.990306 0.043851 0.096841 O\n0.490305 0.456149 0.403159 O\n0.009695 0.956149 0.903159 O\n0.099858 0.936614 0.400017 O\n0.509696 0.543851 0.596841 O\n0.518638 0.657723 0.822488 O\n0.481363 0.342277 0.177512 O\n0.981363 0.157723 0.322488 O\n0.057765 0.760123 0.316251 O\n0.557766 0.739877 0.183749 O\n0.942236 0.239877 0.683749 O\n0.442235 0.260123 0.816251 O\n0.629788 0.854683 0.379574 O\n0.129788 0.645316 0.120426 O\n0.370213 0.145316 0.620426 O\n0.870213 0.354683 0.879574 O\n0.956655 0.803097 0.486839 O\n0.456655 0.696903 0.013161 O\n0.043346 0.196903 0.513161 O\n0.929494 0.751159 0.884164 O\n0.599859 0.563386 0.099983 O\n",
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"elements": [
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],
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"density": 4.007549425512362,
"density_atomic": 0.07716239159447301,
"volume": 881.2583253947602,
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"formula_full": "Sb8 S12 O48",
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"spacegroup": 14
},
{
"id": "jvasp-86165",
"created_at": "2022-09-04T14:35:52.567361Z",
"updated_at": "2022-09-04T14:35:52.567377Z",
"structure_string": "Os4 N8\n1.0\n4.934389 0.000000 0.000000\n0.000000 4.570926 -1.898545\n0.000000 0.037094 4.985573\nOs N\n4 8\ndirect\n0.497246 0.231632 0.720468 Os\n0.502755 0.768368 0.279530 Os\n0.997246 0.768367 0.779530 Os\n0.002754 0.231633 0.220469 Os\n0.401605 0.806329 0.694100 N\n0.098395 0.806329 0.194101 N\n0.089933 0.323335 0.673075 N\n0.410067 0.323336 0.173076 N\n0.910067 0.676665 0.326923 N\n0.589933 0.676664 0.826923 N\n0.901605 0.193671 0.805897 N\n0.598395 0.193671 0.305898 N\n",
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"elements": [
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{
"id": "jvasp-97661",
"created_at": "2022-09-04T14:35:52.578760Z",
"updated_at": "2022-09-04T14:35:52.578779Z",
"structure_string": "Si4 B4 H4 C12 N4 Cl8\n1.0\n8.070152 0.000000 0.487734\n0.000000 10.477005 0.000000\n1.570408 0.000000 6.140222\nSi B H C N Cl\n4 4 4 12 4 8\ndirect\n0.275278 0.838133 0.512039 Si\n0.724722 0.338133 0.987960 Si\n0.724722 0.161867 0.487960 Si\n0.275278 0.661867 0.012039 Si\n0.898857 0.936017 0.598825 B\n0.101144 0.436017 0.901174 B\n0.101143 0.063984 0.401174 B\n0.898857 0.563984 0.098825 B\n0.105691 0.503077 0.225302 H\n0.894309 0.003076 0.274698 H\n0.105691 -0.003076 0.725301 H\n0.894309 0.496924 0.774697 H\n0.440032 0.637147 0.224083 C\n0.313240 0.726150 0.271912 C\n0.686760 0.226149 0.228087 C\n0.686760 0.273851 0.728087 C\n0.313240 -0.226149 0.771912 C\n0.559968 0.137146 0.275917 C\n0.559968 0.362854 0.775916 C\n0.440032 -0.137146 0.724082 C\n0.457909 0.554517 0.037802 C\n0.542091 0.054517 0.462197 C\n0.542091 0.445483 0.962197 C\n0.457910 -0.054517 0.537802 C\n0.902711 0.045345 0.418039 N\n0.097289 0.545345 0.081961 N\n0.097289 -0.045345 0.581960 N\n0.902711 0.454656 0.918038 N\n0.148256 0.219630 0.488932 Cl\n0.756076 0.988058 0.871540 Cl\n0.243924 0.488057 0.628459 Cl\n0.243924 0.011943 0.128459 Cl\n0.756076 0.511943 0.371540 Cl\n-0.148256 0.780370 0.511068 Cl\n0.148256 0.280370 0.988932 Cl\n-0.148256 0.719630 0.011068 Cl\n",
"nsites": 36,
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"elements": [
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"C",
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"Cl"
],
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"density": 2.090213003890476,
"density_atomic": 0.07043117666545877,
"volume": 511.13727903477314,
"volume_molar": 8.550390672307781,
"formula_full": "Si4 B4 H4 C12 N4 Cl8",
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},
{
"id": "jvasp-91469",
"created_at": "2022-09-04T14:35:52.918453Z",
"updated_at": "2022-09-04T14:35:52.918479Z",
"structure_string": "Sr4 Zn4 P8 O28\n1.0\n5.355817 0.000000 -0.010257\n0.000000 8.230330 0.000000\n0.010275 0.000000 12.787693\nSr Zn P O\n4 4 8 28\ndirect\n0.712036 0.662628 0.720335 Sr\n0.787963 0.162628 0.779664 Sr\n0.287964 0.337372 0.279664 Sr\n0.212036 0.837372 0.220336 Sr\n0.668668 0.649949 0.394899 Zn\n0.331331 0.350051 0.605101 Zn\n0.831332 0.149949 0.105101 Zn\n0.168668 0.850051 0.894899 Zn\n0.251314 0.467419 0.836886 P\n0.180511 0.699008 0.518700 P\n0.819489 0.300993 0.481299 P\n0.748686 0.532581 0.163113 P\n0.680511 0.800992 0.018700 P\n0.751315 0.032581 0.336886 P\n0.248685 0.967419 0.663113 P\n0.319488 0.199008 0.981299 P\n0.770928 0.111926 0.452578 O\n0.444831 0.380941 0.767611 O\n0.292407 0.681087 0.408914 O\n0.792407 0.818913 0.908914 O\n0.169653 0.144715 0.651510 O\n0.830347 0.855285 0.348490 O\n0.173258 0.099055 0.899437 O\n0.229071 0.888074 0.547422 O\n0.899209 0.666699 0.526736 O\n0.014998 0.555619 0.201281 O\n0.326741 0.599055 0.600563 O\n0.944832 0.119059 0.267611 O\n0.555169 0.619059 0.232388 O\n0.485002 0.055619 0.298719 O\n0.669653 0.355285 0.151510 O\n0.600791 0.166699 0.973263 O\n0.207592 0.181087 0.091086 O\n0.100791 0.333301 0.473264 O\n0.729072 0.611926 0.047422 O\n0.826742 0.900944 0.100563 O\n0.985002 0.444381 0.798718 O\n0.330346 0.644714 0.848490 O\n0.707592 0.318913 0.591086 O\n0.055168 0.880940 0.732388 O\n0.270928 0.388074 0.952578 O\n0.673258 0.400944 0.399437 O\n0.514998 0.944381 0.701281 O\n0.399209 0.833301 0.026736 O\n",
"nsites": 44,
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"elements": [
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],
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"volume_molar": 7.714967020250683,
"formula_full": "Sr4 Zn4 P8 O28",
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},
{
"id": "jvasp-91356",
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