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{
"id": "jvasp-95088",
"created_at": "2022-09-04T14:36:05.020297Z",
"updated_at": "2022-09-04T14:36:05.020322Z",
"structure_string": "Al4 Se4 Br12 N4\n1.0\n7.661098 0.038533 0.000000\n-3.301317 8.855755 0.000000\n0.000000 0.000000 9.873732\nAl Se Br N\n4 4 12 4\ndirect\n0.386239 0.158777 0.128591 Al\n0.113761 0.341223 0.628591 Al\n0.886239 0.658777 0.371409 Al\n0.613761 0.841223 0.871409 Al\n0.469806 0.631589 0.464425 Se\n0.530193 0.368411 0.535575 Se\n0.969807 0.131588 0.035575 Se\n0.030192 0.868412 0.964425 Se\n0.118485 0.712763 0.533694 Br\n0.685582 0.624936 0.828879 Br\n0.314418 0.375065 0.171121 Br\n0.381515 0.787238 0.033694 Br\n0.429042 0.046419 0.324235 Br\n0.070958 0.453581 0.824235 Br\n0.929042 0.546419 0.175765 Br\n0.814418 0.875065 0.328879 Br\n0.618485 0.212763 0.966306 Br\n0.570958 0.953581 0.675764 Br\n0.185582 0.124935 0.671121 Br\n0.881515 0.287237 0.466306 Br\n0.653530 0.549248 0.453589 N\n0.846470 0.950752 0.953589 N\n0.346470 0.450752 0.546411 N\n0.153530 0.049248 0.046411 N\n",
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{
"id": "jvasp-98788",
"created_at": "2022-09-04T14:36:03.133196Z",
"updated_at": "2022-09-04T14:36:03.133220Z",
"structure_string": "K8 Te8 O8 F24\n1.0\n7.829626 0.000000 -0.000000\n-0.000000 10.064445 -0.000000\n-0.000000 0.000000 10.064445\nK Te O F\n8 8 8 24\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.250000 0.750000 0.750000 K\n0.750000 0.250000 0.250000 K\n0.500000 0.500000 0.000000 K\n0.500000 -0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.537335 0.620558 0.404131 Te\n0.462665 0.379442 0.595870 Te\n0.962666 0.404131 0.879443 Te\n0.037335 0.595870 0.120558 Te\n0.037335 0.904131 0.379442 Te\n0.537335 0.879443 0.095869 Te\n0.462665 0.120558 0.904131 Te\n0.962666 0.095869 0.620558 Te\n0.345901 0.493736 0.468960 O\n0.845901 0.531040 0.993736 O\n0.154100 0.468960 0.006264 O\n0.654100 0.993736 0.968960 O\n0.654100 0.506265 0.531040 O\n0.154100 0.031040 0.493736 O\n0.845901 0.968960 0.506265 O\n0.345901 0.006264 0.031040 O\n0.610512 0.490492 0.259610 F\n0.110512 0.740391 0.990492 F\n0.110512 0.759610 0.509508 F\n0.507709 0.752304 0.930911 F\n0.216609 0.305199 0.609877 F\n0.716609 0.109877 0.694801 F\n0.889488 0.240391 0.490492 F\n0.783392 0.805199 0.109877 F\n0.783392 0.694801 0.390123 F\n0.716609 0.390123 0.805199 F\n0.216609 0.194801 0.890124 F\n0.007709 0.069089 0.252304 F\n0.283391 0.890124 0.305199 F\n0.992291 0.569089 0.752304 F\n0.507709 0.747697 0.569089 F\n0.389488 0.509508 0.740391 F\n0.889488 0.259610 0.009508 F\n0.492291 0.252304 0.430911 F\n0.610512 0.009508 0.240391 F\n0.007709 0.430911 0.247696 F\n0.389488 0.990492 0.759610 F\n0.492291 0.247696 0.069089 F\n0.283391 0.609877 0.194801 F\n0.992291 0.930911 0.747697 F\n",
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"density_atomic": 0.06052301549205057,
"volume": 793.0867226254545,
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"formula_full": "K8 Te8 O8 F24",
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{
"id": "jvasp-95286",
"created_at": "2022-09-04T14:36:04.862083Z",
"updated_at": "2022-09-04T14:36:04.862116Z",
"structure_string": "Sr4 Li4 B4 O12\n1.0\n6.083266 0.000000 -2.194235\n0.000000 6.733810 0.000000\n-0.017395 0.000000 6.919157\nSr Li B O\n4 4 4 12\ndirect\n0.197834 0.124411 0.864874 Sr\n0.802166 0.875589 0.135126 Sr\n0.697835 0.375589 0.364874 Sr\n0.302165 0.624411 0.635126 Sr\n0.601621 0.090925 0.694689 Li\n0.898379 0.590925 0.805311 Li\n0.398379 0.909075 0.305311 Li\n0.101621 0.409075 0.194689 Li\n0.189910 0.135737 0.426076 B\n0.689910 0.364263 0.926075 B\n0.810090 0.864263 0.573924 B\n0.310090 0.635737 0.073924 B\n0.840330 0.886339 0.782700 O\n0.392559 0.801134 0.007256 O\n0.159669 0.113661 0.217300 O\n0.340330 0.613660 0.282700 O\n0.804217 0.509916 0.062395 O\n0.304216 0.990084 0.562395 O\n0.195783 0.490084 0.937605 O\n0.892559 0.698865 0.507256 O\n0.107441 0.301135 0.492744 O\n0.659669 0.386339 0.717300 O\n0.695783 0.009916 0.437604 O\n0.607441 0.198865 0.992744 O\n",
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{
"id": "jvasp-122511",
"created_at": "2022-09-04T14:38:54.396991Z",
"updated_at": "2022-09-04T14:38:54.397018Z",
"structure_string": "Ba4 V4 Cl4 O12\n1.0\n5.304803 -0.000000 0.000000\n0.000000 7.388706 0.000000\n-0.000000 -0.000000 10.541513\nBa V Cl O\n4 4 4 12\ndirect\n0.750000 0.596578 0.304253 Ba\n0.250000 0.403422 0.695747 Ba\n0.250000 0.096578 0.195747 Ba\n0.750000 0.903423 0.804252 Ba\n0.250000 0.951226 0.543246 V\n0.250000 0.548775 0.043246 V\n0.750000 0.048775 0.456754 V\n0.750000 0.451226 0.956753 V\n0.250000 0.075231 0.896080 Cl\n0.750000 0.575232 0.603919 Cl\n0.750000 0.924769 0.103920 Cl\n0.250000 0.424769 0.396080 Cl\n0.250000 0.783741 0.646014 O\n0.991993 0.404149 0.093642 O\n0.491993 0.904149 0.406358 O\n0.508006 0.095852 0.593642 O\n0.008007 0.904149 0.406358 O\n0.750000 0.283741 0.853986 O\n0.250000 0.716259 0.146014 O\n0.491993 0.595852 0.906358 O\n0.508006 0.404149 0.093642 O\n0.991993 0.095852 0.593642 O\n0.750000 0.216259 0.353986 O\n0.008007 0.595852 0.906358 O\n",
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"spacegroup": 62
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{
"id": "jvasp-10969",
"created_at": "2022-09-04T14:37:12.043369Z",
"updated_at": "2022-09-04T14:37:12.043388Z",
"structure_string": "K2 Th2 Cu2 S6\n1.0\n4.085172 0.000000 0.000000\n-2.042586 6.850014 -0.000000\n0.000000 0.000000 10.569499\nK Th Cu S\n2 2 2 6\ndirect\n0.744033 0.488067 0.250000 K\n0.255965 0.511932 0.750000 K\n0.000000 0.000000 0.000000 Th\n0.000000 0.000000 0.500000 Th\n0.466742 0.933486 0.250000 Cu\n0.533256 0.066513 0.750000 Cu\n0.629415 0.258831 0.932799 S\n0.370583 0.741168 0.067201 S\n0.933667 0.867337 0.750000 S\n0.066331 0.132662 0.250000 S\n0.370583 0.741168 0.432799 S\n0.629415 0.258831 0.567201 S\n",
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{
"id": "jvasp-112033",
"created_at": "2022-09-04T14:38:43.200494Z",
"updated_at": "2022-09-04T14:38:43.200518Z",
"structure_string": "H4 C12 S4 O4\n1.0\n3.695350 -0.019468 -0.078754\n0.487572 7.491464 2.563233\n-0.369587 -0.272098 10.474797\nH C S O\n4 12 4 4\ndirect\n0.237933 0.419412 0.267036 H\n0.237934 0.919412 0.767036 H\n0.218374 0.251142 0.091843 H\n0.218374 0.751142 0.591843 H\n0.020442 0.779065 0.296969 C\n0.020444 0.279065 0.796969 C\n0.861357 0.949014 0.319798 C\n0.861357 0.449014 0.819799 C\n0.952463 0.646233 0.115900 C\n0.952463 0.146233 0.615900 C\n0.938311 0.484594 0.946652 C\n0.105685 0.885861 0.570128 C\n0.105686 0.385861 0.070128 C\n0.117049 0.976483 0.666416 C\n0.117049 0.476483 0.166416 C\n0.938310 0.984593 0.446652 C\n0.782755 0.694832 0.950578 S\n0.782754 0.194833 0.450579 S\n0.296339 0.128183 0.902218 S\n0.296337 0.628183 0.402218 S\n0.893143 0.779716 0.171399 O\n0.664023 0.555976 0.728808 O\n0.664024 0.055976 0.228809 O\n0.893143 0.279717 0.671399 O\n",
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{
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"created_at": "2022-09-04T14:37:40.566389Z",
"updated_at": "2022-09-04T14:37:40.566408Z",
"structure_string": "Li2 S2 O6 F2\n1.0\n4.726562 -0.055583 0.062294\n-0.069479 5.624531 -0.656692\n0.069479 -0.014102 5.662720\nLi S O F\n2 2 6 2\ndirect\n0.000000 0.808386 0.808387 Li\n0.000000 0.191614 0.191614 Li\n0.711254 0.707851 0.292150 S\n0.288745 0.292150 0.707850 S\n0.232264 0.211125 0.463101 O\n0.767736 0.463102 0.211124 O\n0.195254 0.126079 0.873921 O\n0.804745 0.873922 0.126079 O\n0.232264 0.536899 0.788875 O\n0.767736 0.788876 0.536899 O\n0.373813 0.717744 0.282256 F\n0.626186 0.282256 0.717744 F\n",
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{
"id": "jvasp-35168",
"created_at": "2022-09-04T14:37:33.878775Z",
"updated_at": "2022-09-04T14:37:33.878803Z",
"structure_string": "Li2 Be2 B2 O6\n1.0\n4.639841 0.001593 0.003013\n2.267852 4.114677 -0.015198\n1.826048 1.498429 5.352627\nLi Be B O\n2 2 2 6\ndirect\n0.745700 0.127963 0.663418 Li\n0.254299 0.872038 0.336582 Li\n0.360050 0.727304 0.841728 Be\n0.639949 0.272697 0.158271 Be\n0.072147 0.403006 0.767233 B\n0.927853 0.596994 0.232767 B\n0.332695 0.099758 0.759517 O\n0.667304 0.900242 0.240482 O\n0.124803 0.690483 0.706552 O\n0.875197 0.309517 0.293448 O\n0.744800 0.422385 0.837957 O\n0.255200 0.577616 0.162042 O\n",
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{
"id": "jvasp-42082",
"created_at": "2022-09-04T14:37:39.515515Z",
"updated_at": "2022-09-04T14:37:39.515537Z",
"structure_string": "K2 P2 Au2 Se6\n1.0\n-6.069460 -3.638826 0.027270\n-6.069460 3.638826 0.027270\n3.434581 0.000000 -7.422577\nK P Au Se\n2 2 2 6\ndirect\n0.301709 0.301709 0.253322 K\n0.698291 0.698291 0.746678 K\n0.977405 0.977405 0.350039 P\n0.022595 0.022595 0.649961 P\n0.738850 0.261152 -0.000000 Au\n0.261152 0.738850 -0.000000 Au\n0.781941 0.781941 0.194774 Se\n0.824545 0.332477 0.328600 Se\n0.332477 0.824545 0.328600 Se\n0.667523 0.175455 0.671401 Se\n0.175455 0.667523 0.671401 Se\n0.218060 0.218060 0.805226 Se\n",
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{
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"created_at": "2022-09-04T14:37:39.507082Z",
"updated_at": "2022-09-04T14:37:39.507106Z",
"structure_string": "K2 Te2 O2 F6\n1.0\n0.000000 5.800824 -1.020505\n4.700363 0.000000 0.000000\n0.000000 -1.334707 -7.722524\nK Te O F\n2 2 2 6\ndirect\n0.255710 0.654165 0.631952 K\n0.744289 0.154166 0.368048 K\n0.750868 0.162144 0.849741 Te\n0.249131 0.662144 0.150260 Te\n0.543192 0.074627 0.688176 O\n0.456807 0.574627 0.311824 O\n0.581606 -0.007337 0.060580 F\n0.100476 0.279475 0.139348 F\n0.899523 0.779475 0.860652 F\n0.004733 0.703924 0.342544 F\n-0.004734 0.203924 0.657455 F\n0.418394 0.492662 -0.060579 F\n",
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{
"id": "jvasp-28678",
"created_at": "2022-09-04T14:37:39.101424Z",
"updated_at": "2022-09-04T14:37:39.101450Z",
"structure_string": "Te2 Mo2 W2 S6\n1.0\n3.283278 0.000000 0.000000\n-1.641639 2.843267 -0.000003\n0.000000 -0.000029 36.950825\nTe Mo W S\n2 2 2 6\ndirect\n0.333357 0.666714 0.709519 Te\n0.333354 0.666711 0.605441 Te\n0.333350 0.666699 0.093940 Mo\n0.666676 0.333353 0.657634 Mo\n0.333315 0.666630 0.469589 W\n0.666681 0.333361 0.281820 W\n0.333357 0.666715 0.323697 S\n0.666635 0.333268 0.052497 S\n0.666642 0.333283 0.427707 S\n0.666635 0.333269 0.135587 S\n0.666644 0.333287 0.511418 S\n0.333357 0.666715 0.239897 S\n",
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{
"id": "jvasp-99973",
"created_at": "2022-09-04T14:38:40.530312Z",
"updated_at": "2022-09-04T14:38:40.530339Z",
"structure_string": "La1 Al1 Cu1 Ni3\n1.0\n4.080876 0.000000 0.000000\n0.000000 4.408808 2.379255\n0.000000 -0.042910 5.141562\nLa Al Cu Ni\n1 1 1 3\ndirect\n0.000000 0.500000 0.499999 La\n0.500000 0.000000 0.000000 Al\n0.500000 -0.000000 0.500000 Cu\n0.000000 0.172337 0.155280 Ni\n0.000000 0.827663 0.844719 Ni\n0.500000 0.500000 -0.000001 Ni\n",
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]
}