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{
"id": "oqmd-32796",
"created_at": "2022-09-04T15:33:18.465566Z",
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"structure_string": "In8 P12 S36\n1.0\n6.942498 0.000000 0.016132\n0.000000 10.674094 0.000000\n-5.584757 0.000000 17.605780\nIn P S\n8 12 36\ndirect\n0.002136 0.320012 0.011661 In\n0.997948 0.849391 0.176231 In\n0.002052 0.349391 0.323768 In\n0.997864 0.820012 0.488339 In\n0.002136 0.179987 0.511661 In\n0.997947 0.650609 0.676231 In\n0.002052 0.150609 0.823768 In\n0.997863 0.679987 0.988339 In\n0.170500 0.003420 0.015313 P\n0.829299 0.508346 0.146574 P\n0.171107 0.512923 0.185823 P\n0.828894 0.012923 0.314177 P\n0.170699 0.008345 0.353426 P\n0.829500 0.503420 0.484687 P\n0.170500 0.496580 0.515313 P\n0.829300 0.991655 0.646574 P\n0.171106 0.987077 0.685823 P\n0.828894 0.487077 0.814177 P\n0.170701 0.491655 0.853426 P\n0.829500 0.996580 0.984687 P\n0.753251 0.010886 0.081849 S\n0.253574 0.841328 0.082082 S\n0.751297 0.673697 0.083580 S\n0.246666 0.504996 0.083656 S\n0.263632 0.155086 0.085362 S\n0.739612 0.346152 0.086157 S\n0.746888 0.517903 0.242899 S\n0.261561 0.350895 0.244427 S\n0.259309 0.673529 0.245700 S\n0.740691 0.173529 0.254300 S\n0.738439 0.850895 0.255573 S\n0.253110 0.017903 0.257101 S\n0.260388 0.846152 0.413844 S\n0.736368 0.655086 0.414638 S\n0.753332 0.004996 0.416344 S\n0.248703 0.173698 0.416419 S\n0.746426 0.341327 0.417918 S\n0.246749 0.510886 0.418151 S\n0.753251 0.489113 0.581849 S\n0.253574 0.658672 0.582082 S\n0.751297 0.826302 0.583580 S\n0.246667 0.995004 0.583656 S\n0.263632 0.344915 0.585362 S\n0.739612 0.153848 0.586157 S\n0.746890 0.982096 0.742899 S\n0.261561 0.149105 0.744427 S\n0.259309 0.826471 0.745700 S\n0.740691 0.326472 0.754300 S\n0.738439 0.649105 0.755573 S\n0.253112 0.482097 0.757101 S\n0.260388 0.653848 0.913844 S\n0.736368 0.844914 0.914638 S\n0.753334 0.495004 0.916344 S\n0.248703 0.326302 0.916419 S\n0.746426 0.158673 0.917918 S\n0.246749 0.989113 0.918151 S\n",
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"volume": 1305.6358124807566,
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"formula_full": "In8 P12 S36",
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{
"id": "oqmd-36699",
"created_at": "2022-09-04T15:33:13.609370Z",
"updated_at": "2022-09-04T15:33:13.609384Z",
"structure_string": "P12 Br24 N12\n1.0\n6.596438 0.000000 0.000000\n0.000000 13.543250 0.000000\n0.000000 0.000000 14.613852\nBr N P\n24 12 12\ndirect\n0.846499 0.070883 0.080179 Br\n0.846499 0.429117 0.080179 Br\n0.907729 0.750000 0.110366 Br\n0.381124 0.049789 0.182932 Br\n0.381124 0.450212 0.182932 Br\n0.416963 0.750000 0.187380 Br\n0.916963 0.250000 0.312620 Br\n0.881123 0.549788 0.317068 Br\n0.881123 0.950211 0.317068 Br\n0.407729 0.250000 0.389634 Br\n0.346499 0.570883 0.419821 Br\n0.346499 0.929117 0.419821 Br\n0.653500 0.070883 0.580180 Br\n0.653500 0.429117 0.580180 Br\n0.592270 0.750000 0.610366 Br\n0.118876 0.049789 0.682932 Br\n0.118876 0.450212 0.682932 Br\n0.083037 0.750000 0.687381 Br\n0.583037 0.250000 0.812619 Br\n0.618876 0.549788 0.817068 Br\n0.618876 0.950211 0.817068 Br\n0.092269 0.250000 0.889634 Br\n0.153501 0.570883 0.919820 Br\n0.153501 0.929117 0.919820 Br\n0.556088 0.648321 0.006461 N\n0.556088 0.851679 0.006461 N\n0.587831 0.250000 0.143573 N\n0.087831 0.750000 0.356427 N\n0.056088 0.148321 0.493539 N\n0.056088 0.351679 0.493539 N\n0.943911 0.648321 0.506461 N\n0.943911 0.851679 0.506461 N\n0.912170 0.250000 0.643573 N\n0.412169 0.750000 0.856427 N\n0.443912 0.148321 0.993540 N\n0.443912 0.351679 0.993540 N\n0.595993 0.750000 0.059362 P\n0.551869 0.147380 0.091404 P\n0.551869 0.352619 0.091404 P\n0.051869 0.647381 0.408597 P\n0.051869 0.852620 0.408597 P\n0.095994 0.250000 0.440637 P\n0.904006 0.750000 0.559362 P\n0.948130 0.147380 0.591404 P\n0.948130 0.352619 0.591404 P\n0.448131 0.647381 0.908596 P\n0.448131 0.852620 0.908596 P\n0.404006 0.250000 0.940638 P\n",
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"elements": [
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"density_atomic": 0.0367658111772658,
"volume": 1305.5607495933853,
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"formula_full": "P12 Br24 N12",
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{
"id": "oqmd-28770",
"created_at": "2022-09-04T15:20:47.328042Z",
"updated_at": "2022-09-04T15:20:47.328069Z",
"structure_string": "Bi16 Se24\n1.0\n9.889555 0.000000 0.000000\n0.000000 9.889555 0.000000\n0.000000 0.000000 13.334376\nBi Se\n16 24\ndirect\n0.750000 0.250000 0.016279 Bi\n0.750000 0.750000 0.034588 Bi\n0.016823 0.516823 0.250000 Bi\n0.483177 0.516823 0.250000 Bi\n0.016823 0.983177 0.250000 Bi\n0.483177 0.983177 0.250000 Bi\n0.250000 0.250000 0.465411 Bi\n0.750000 0.250000 0.483722 Bi\n0.250000 0.750000 0.516279 Bi\n0.750000 0.750000 0.534588 Bi\n0.516823 0.016823 0.750000 Bi\n0.983177 0.016823 0.750000 Bi\n0.516823 0.483177 0.750000 Bi\n0.983177 0.483177 0.750000 Bi\n0.250000 0.250000 0.965412 Bi\n0.250000 0.750000 0.983721 Bi\n0.022883 0.750000 0.109483 Se\n0.477118 0.750000 0.109483 Se\n0.250000 0.046224 0.116473 Se\n0.250000 0.453777 0.116473 Se\n0.750000 0.023497 0.157968 Se\n0.750000 0.476504 0.157968 Se\n0.523497 0.250000 0.342032 Se\n0.976503 0.250000 0.342032 Se\n0.546224 0.750000 0.383528 Se\n0.953776 0.750000 0.383528 Se\n0.250000 0.522882 0.390517 Se\n0.250000 0.977118 0.390517 Se\n0.750000 0.022883 0.609483 Se\n0.750000 0.477118 0.609483 Se\n0.046224 0.250000 0.616472 Se\n0.453777 0.250000 0.616472 Se\n0.023497 0.750000 0.657969 Se\n0.476504 0.750000 0.657969 Se\n0.250000 0.523497 0.842031 Se\n0.250000 0.976503 0.842031 Se\n0.750000 0.546224 0.883528 Se\n0.750000 0.953776 0.883528 Se\n0.522882 0.250000 0.890516 Se\n0.977118 0.250000 0.890516 Se\n",
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"elements": [
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"chemical_system": "Bi-Se",
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"density_atomic": 0.03067141371181287,
"volume": 1304.1459508791502,
"volume_molar": 19.63437621944572,
"formula_full": "Bi16 Se24",
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"formula_anonymous": "A2B3",
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"spacegroup": 137
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{
"id": "oqmd-1338747",
"created_at": "2022-09-04T15:46:06.034547Z",
"updated_at": "2022-09-04T15:46:06.034573Z",
"structure_string": "Ba10 Cd38\n1.0\n6.182713 0.000000 0.000000\n3.091332 5.354401 0.000000\n0.000038 -0.000020 39.364870\nBa Cd\n10 38\ndirect\n0.333325 0.333369 0.016886 Ba\n0.333322 0.333354 0.127912 Ba\n0.333317 0.333344 0.250001 Ba\n0.333321 0.333335 0.372086 Ba\n0.333331 0.333316 0.483113 Ba\n0.666676 0.666637 0.516888 Ba\n0.666694 0.666619 0.627916 Ba\n0.666696 0.666623 0.750006 Ba\n0.666680 0.666659 0.872089 Ba\n0.666662 0.666698 0.983113 Ba\n0.000000 0.000000 0.000000 Cd\n0.335955 0.832060 0.064619 Cd\n0.832003 0.832060 0.064619 Cd\n0.832010 0.336004 0.064620 Cd\n0.000000 0.000000 0.126159 Cd\n0.666654 0.666691 0.127361 Cd\n0.833929 0.332103 0.188372 Cd\n0.332059 0.833989 0.188372 Cd\n0.833950 0.833975 0.188373 Cd\n0.000000 0.000000 0.249997 Cd\n0.666653 0.666675 0.249997 Cd\n0.332058 0.833964 0.311623 Cd\n0.833938 0.332093 0.311623 Cd\n0.833927 0.833979 0.311624 Cd\n0.666651 0.666668 0.372635 Cd\n0.000000 0.000000 0.373838 Cd\n0.832006 0.335965 0.435379 Cd\n0.832009 0.832003 0.435380 Cd\n0.335968 0.832001 0.435380 Cd\n0.000000 0.000000 0.500003 Cd\n0.664045 0.167944 0.564626 Cd\n0.168003 0.167944 0.564627 Cd\n0.168002 0.663989 0.564628 Cd\n0.000000 0.000000 0.626166 Cd\n0.333367 0.333276 0.627370 Cd\n0.166084 0.667853 0.688378 Cd\n0.667958 0.165965 0.688379 Cd\n0.166085 0.165971 0.688379 Cd\n0.333360 0.333293 0.750002 Cd\n0.000000 0.000000 0.750003 Cd\n0.166067 0.667882 0.811626 Cd\n0.667948 0.165999 0.811627 Cd\n0.166077 0.165997 0.811627 Cd\n0.333347 0.333327 0.872636 Cd\n0.000000 0.000000 0.873839 Cd\n0.167989 0.664055 0.935378 Cd\n0.167979 0.168015 0.935379 Cd\n0.664027 0.168017 0.935379 Cd\n",
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{
"id": "oqmd-645047",
"created_at": "2022-09-04T15:33:33.489080Z",
"updated_at": "2022-09-04T15:33:33.489111Z",
"structure_string": "Na16 Ga16 As24\n1.0\n13.276705 0.000000 0.035751\n0.000000 6.764545 0.000000\n-0.011512 0.000000 14.508986\nAs Ga Na\n24 16 16\ndirect\n0.159397 0.552775 0.084336 As\n0.340242 0.057685 0.101445 As\n0.480266 0.529975 0.154174 As\n0.029756 0.035319 0.167469 As\n0.748056 0.837215 0.172680 As\n0.749096 0.208586 0.178310 As\n0.250904 0.708586 0.321690 As\n0.251943 0.337216 0.327321 As\n0.970244 0.535319 0.332531 As\n0.519734 0.029975 0.345826 As\n0.659758 0.557684 0.398555 As\n0.840603 0.052775 0.415664 As\n0.159396 0.947224 0.584336 As\n0.340242 0.442315 0.601445 As\n0.480265 0.970025 0.654174 As\n0.029755 0.464680 0.667470 As\n0.748056 0.662785 0.672679 As\n0.749095 0.291415 0.678311 As\n0.250905 0.791415 0.821689 As\n0.251944 0.162784 0.827321 As\n0.970245 0.964681 0.832530 As\n0.519735 0.470024 0.845826 As\n0.659758 0.942315 0.898555 As\n0.840604 0.447224 0.915664 As\n0.317623 0.718607 0.160276 Ga\n0.186593 0.239738 0.169052 Ga\n0.090560 0.712577 0.228962 Ga\n0.413298 0.238164 0.241338 Ga\n0.586702 0.738163 0.258663 Ga\n0.909440 0.212576 0.271038 Ga\n0.813407 0.739739 0.330948 Ga\n0.682377 0.218607 0.339724 Ga\n0.317623 0.781393 0.660277 Ga\n0.186593 0.260261 0.669052 Ga\n0.090559 0.787423 0.728962 Ga\n0.413299 0.261836 0.741337 Ga\n0.586702 0.761835 0.758663 Ga\n0.909441 0.287424 0.771039 Ga\n0.813406 0.760261 0.830948 Ga\n0.682377 0.281392 0.839723 Ga\n0.860077 0.046452 0.011194 Na\n0.653629 0.577365 0.022267 Na\n0.565466 0.090906 0.087898 Na\n0.915830 0.545420 0.109371 Na\n0.084170 0.045421 0.390628 Na\n0.434534 0.590906 0.412103 Na\n0.346371 0.077364 0.477733 Na\n0.139923 0.546452 0.488806 Na\n0.860077 0.453549 0.511194 Na\n0.653629 0.922636 0.522267 Na\n0.565466 0.409095 0.587897 Na\n0.915829 0.954580 0.609371 Na\n0.084171 0.454579 0.890629 Na\n0.434534 0.909094 0.912103 Na\n0.346371 0.422636 0.977733 Na\n0.139923 0.953548 0.988806 Na\n",
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{
"id": "oqmd-643970",
"created_at": "2022-09-04T15:51:37.101522Z",
"updated_at": "2022-09-04T15:51:37.101540Z",
"structure_string": "K8 Ag8 C16 S16 N16\n1.0\n6.714204 0.000000 0.000000\n0.000000 18.003602 0.000000\n0.000000 0.000000 10.778396\nAg C K N S\n8 16 8 16 16\ndirect\n0.670105 0.002581 0.127747 Ag\n0.829896 0.502581 0.127747 Ag\n0.170105 0.002581 0.372253 Ag\n0.329896 0.502581 0.372253 Ag\n0.670105 0.497419 0.627747 Ag\n0.829896 0.997419 0.627747 Ag\n0.170105 0.497419 0.872253 Ag\n0.329896 0.997419 0.872253 Ag\n0.167286 0.368366 0.101797 C\n0.332714 0.868366 0.101797 C\n0.020141 0.123864 0.152803 C\n0.479859 0.623864 0.152803 C\n0.520142 0.123864 0.347197 C\n0.979859 0.623864 0.347197 C\n0.667287 0.368366 0.398203 C\n0.832714 0.868366 0.398203 C\n0.167286 0.131634 0.601797 C\n0.332714 0.631634 0.601797 C\n0.020141 0.376136 0.652803 C\n0.479859 0.876136 0.652803 C\n0.520142 0.376136 0.847197 C\n0.979859 0.876136 0.847197 C\n0.667287 0.131634 0.898203 C\n0.832714 0.631634 0.898203 C\n0.647343 0.269760 0.126850 K\n0.852658 0.769760 0.126850 K\n0.147343 0.269760 0.373150 K\n0.352658 0.769760 0.373150 K\n0.647343 0.230240 0.626850 K\n0.852658 0.730240 0.626850 K\n0.147343 0.230240 0.873150 K\n0.352658 0.730240 0.873150 K\n0.005634 0.189518 0.149749 N\n0.494365 0.689518 0.149749 N\n0.302493 0.350128 0.165239 N\n0.197507 0.850128 0.165239 N\n0.802494 0.350128 0.334761 N\n0.697506 0.850128 0.334761 N\n0.505636 0.189518 0.350252 N\n0.994365 0.689518 0.350252 N\n0.005634 0.310482 0.649749 N\n0.494365 0.810482 0.649749 N\n0.302493 0.149872 0.665239 N\n0.197507 0.649872 0.665239 N\n0.802494 0.149872 0.834761 N\n0.697506 0.649872 0.834761 N\n0.505636 0.310482 0.850252 N\n0.994365 0.810482 0.850252 N\n0.980623 0.391785 0.010172 S\n0.519378 0.891785 0.010172 S\n0.043305 0.032761 0.150989 S\n0.456695 0.532761 0.150989 S\n0.543306 0.032761 0.349011 S\n0.956694 0.532761 0.349011 S\n0.480623 0.391785 0.489828 S\n0.019378 0.891785 0.489828 S\n0.980623 0.108214 0.510172 S\n0.519378 0.608214 0.510172 S\n0.043305 0.467239 0.650989 S\n0.456695 0.967239 0.650989 S\n0.543306 0.467239 0.849011 S\n0.956694 0.967239 0.849011 S\n0.480623 0.108214 0.989828 S\n0.019378 0.608214 0.989828 S\n",
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"volume_molar": 12.259676204451239,
"formula_full": "K8 Ag8 C16 S16 N16",
"formula_reduced": "KAgC2(SN)2",
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{
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