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{
"id": "jvasp-52311",
"created_at": "2022-09-04T14:37:08.026935Z",
"updated_at": "2022-09-04T14:37:08.026962Z",
"structure_string": "Li2 Cu2 B2 O6\n1.0\n5.227227 -0.026754 -0.040890\n-2.589220 4.543112 0.027811\n-2.359231 -1.388093 4.772776\nLi Cu B O\n2 2 2 6\ndirect\n0.469038 0.394955 0.708686 Li\n0.530964 0.605046 0.291315 Li\n0.153884 0.774754 0.742994 Cu\n0.846118 0.225247 0.257007 Cu\n0.826121 0.083845 0.749012 B\n0.173881 0.916156 0.250989 B\n0.047991 0.315840 0.679457 O\n0.642670 0.140546 0.841094 O\n0.764727 0.795410 0.709265 O\n0.235275 0.204591 0.290736 O\n0.357332 0.859455 0.158907 O\n0.952011 0.684162 0.320544 O\n",
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{
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"structure_string": "Ag2 Hg2 As2 S6\n1.0\n6.461802 0.020222 -1.448880\n-3.587431 5.374536 -1.448880\n-0.019786 -0.037136 7.849230\nAg Hg As S\n2 2 2 6\ndirect\n0.016481 0.992314 0.252504 Ag\n0.992312 0.016480 0.752503 Ag\n0.658826 0.307890 0.228219 Hg\n0.307890 0.658826 0.728219 Hg\n0.323534 0.624226 0.209091 As\n0.624225 0.323534 0.709091 As\n0.972454 0.226824 0.051905 S\n0.226824 0.972455 0.551906 S\n0.815706 0.234209 0.513381 S\n0.566428 0.579906 0.577299 S\n0.579906 0.566429 0.077299 S\n0.234210 0.815707 0.013381 S\n",
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{
"id": "jvasp-29519",
"created_at": "2022-09-04T14:37:07.181732Z",
"updated_at": "2022-09-04T14:37:07.181759Z",
"structure_string": "V4 Pb4 Cl4 O12\n1.0\n5.309293 -0.000000 0.000000\n0.000000 7.178367 0.000000\n0.000000 0.000000 10.132520\nV Pb Cl O\n4 4 4 12\ndirect\n0.750000 0.930266 0.527178 V\n0.250000 0.430265 0.972822 V\n0.750000 0.569735 0.027178 V\n0.250000 0.069735 0.472822 V\n0.750000 0.397127 0.672708 Pb\n0.750000 0.102873 0.172708 Pb\n0.250000 0.897127 0.827292 Pb\n0.250000 0.602873 0.327292 Pb\n0.750000 0.445588 0.393906 Cl\n0.750000 0.054413 0.893906 Cl\n0.250000 0.554413 0.606094 Cl\n0.250000 0.945588 0.106094 Cl\n0.493281 0.887678 0.410700 O\n0.006718 0.612322 0.910700 O\n0.250000 0.234073 0.360173 O\n0.750000 0.765927 0.639827 O\n0.506718 0.112322 0.589300 O\n0.993281 0.112322 0.589300 O\n0.993281 0.387678 0.089300 O\n0.493281 0.612322 0.910700 O\n0.006718 0.887678 0.410700 O\n0.506718 0.387678 0.089300 O\n0.750000 0.734073 0.139827 O\n0.250000 0.265927 0.860173 O\n",
"nsites": 24,
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],
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"density_atomic": 0.06214861014030958,
"volume": 386.1711459969336,
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"formula_full": "V4 Pb4 Cl4 O12",
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},
{
"id": "jvasp-10583",
"created_at": "2022-09-04T14:37:09.186241Z",
"updated_at": "2022-09-04T14:37:09.186267Z",
"structure_string": "K2 Hf2 Cu2 S6\n1.0\n3.723348 0.000000 0.000000\n-1.861674 6.961166 0.000000\n0.000000 -0.000000 9.749922\nK Hf Cu S\n2 2 2 6\ndirect\n0.255333 0.510663 0.250000 K\n0.744669 0.489337 0.750000 K\n0.000000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.537866 0.075730 0.250000 Cu\n0.462136 0.924270 0.750000 Cu\n0.376628 0.753254 0.549020 S\n0.623374 0.246746 0.450980 S\n0.623374 0.246746 0.049020 S\n0.063447 0.126894 0.750000 S\n0.936555 0.873107 0.250000 S\n0.376628 0.753254 0.950980 S\n",
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"density": 4.958871588637851,
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"volume": 252.70670249194472,
"volume_molar": 12.681961111682782,
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{
"id": "jvasp-57838",
"created_at": "2022-09-04T14:37:19.440679Z",
"updated_at": "2022-09-04T14:37:19.440705Z",
"structure_string": "Ho4 Se4 O12 F4\n1.0\n0.000000 6.602497 0.030501\n6.866468 0.000000 0.000000\n0.000000 -1.104126 -7.070181\nHo Se O F\n4 4 12 4\ndirect\n0.137752 0.140663 0.823854 Ho\n0.862248 0.859337 0.176146 Ho\n0.862247 0.640664 0.676146 Ho\n0.137753 0.359337 0.323854 Ho\n0.643750 0.383298 0.208626 Se\n0.356250 0.616703 0.791374 Se\n0.356251 0.883298 0.291374 Se\n0.643749 0.116702 0.708626 Se\n0.824868 0.535200 0.352383 O\n0.824868 0.964800 0.852383 O\n0.175132 0.035200 0.147617 O\n0.823049 0.304348 0.716695 O\n0.514535 0.811921 0.136886 O\n0.514534 0.688080 0.636886 O\n0.485465 0.311921 0.363114 O\n0.823049 0.195652 0.216695 O\n0.175132 0.464800 0.647617 O\n0.485465 0.188079 0.863114 O\n0.176951 0.695652 0.283305 O\n0.176951 0.804348 0.783305 O\n0.169203 0.110583 0.523331 F\n0.830797 0.610583 0.976669 F\n0.169203 0.389417 0.023331 F\n0.830797 0.889417 0.476669 F\n",
"nsites": 24,
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"formula_full": "Ho4 Se4 O12 F4",
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"spacegroup": 14
},
{
"id": "jvasp-28722",
"created_at": "2022-09-04T14:37:19.787667Z",
"updated_at": "2022-09-04T14:37:19.787688Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292765 0.000000 0.000000\n-1.646383 2.851613 0.000007\n0.000000 0.000149 34.945335\nMo W Se S\n2 2 6 2\ndirect\n0.333313 0.666623 0.096431 Mo\n0.666685 0.333367 0.278949 Mo\n0.333342 0.666680 0.468647 W\n0.666666 0.333330 0.658889 W\n0.333349 0.666697 0.327180 Se\n0.333330 0.666656 0.707352 Se\n0.666679 0.333353 0.420128 Se\n0.666672 0.333339 0.517161 Se\n0.333349 0.666695 0.230726 Se\n0.333335 0.666670 0.610367 Se\n0.666650 0.333295 0.052537 S\n0.666645 0.333287 0.140380 S\n",
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},
{
"id": "jvasp-25637",
"created_at": "2022-09-04T14:37:42.519978Z",
"updated_at": "2022-09-04T14:37:42.519991Z",
"structure_string": "Tm4 Se4 O12 F4\n1.0\n0.000000 6.549535 0.020355\n6.832595 0.000000 0.000000\n0.000000 -1.051965 -7.000321\nTm Se O F\n4 4 12 4\ndirect\n0.864015 0.858424 0.175138 Tm\n0.135987 0.141577 0.824862 Tm\n0.864015 0.641577 0.675138 Tm\n0.135986 0.358423 0.324862 Tm\n0.356562 0.882153 0.291985 Se\n0.356562 0.617848 0.791985 Se\n0.643440 0.117848 0.708016 Se\n0.643440 0.382153 0.208016 Se\n0.176435 0.806930 0.782336 O\n0.481409 0.311942 0.363621 O\n0.481409 0.188059 0.863621 O\n0.826107 0.966463 0.852978 O\n0.518593 0.688059 0.636379 O\n0.176435 0.693071 0.282336 O\n0.823567 0.306930 0.717665 O\n0.518593 0.811942 0.136379 O\n0.823566 0.193070 0.217665 O\n0.826106 0.533538 0.352978 O\n0.173895 0.466462 0.647022 O\n0.173895 0.033538 0.147022 O\n0.166229 0.113457 0.524874 F\n0.833773 0.613457 0.975126 F\n0.166229 0.386543 0.024874 F\n0.833772 0.886544 0.475126 F\n",
"nsites": 24,
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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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},
{
"id": "jvasp-54433",
"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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{
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"created_at": "2022-09-04T14:37:41.086755Z",
"updated_at": "2022-09-04T14:37:41.086780Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386453 0.000001 -0.000013\n-1.693226 2.932755 -0.000006\n-0.000138 -0.000177 36.159863\nTe Mo W Se\n2 2 2 6\ndirect\n0.666661 0.333374 0.416165 Te\n0.666666 0.333364 0.520874 Te\n0.333333 0.666635 0.096707 Mo\n0.666616 0.333305 0.277163 Mo\n0.333331 0.666703 0.468522 W\n0.666717 0.333362 0.660521 W\n0.333289 0.666643 0.322923 Se\n0.333389 0.666697 0.706415 Se\n0.666654 0.333285 0.051025 Se\n0.666676 0.333315 0.142449 Se\n0.333278 0.666636 0.231435 Se\n0.333374 0.666683 0.614550 Se\n",
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"spacegroup": 156
},
{
"id": "jvasp-29358",
"created_at": "2022-09-04T14:37:58.537774Z",
"updated_at": "2022-09-04T14:37:58.537798Z",
"structure_string": "Y4 Cu4 Pb4 S12\n1.0\n3.930661 0.000000 0.000000\n0.000000 10.257310 0.000000\n0.000000 0.000000 12.987701\nY Cu Pb S\n4 4 4 12\ndirect\n0.750000 0.517486 0.759258 Y\n0.250000 0.482515 0.240742 Y\n0.750000 0.017485 0.740742 Y\n0.250000 0.982515 0.259258 Y\n0.750000 0.235694 0.219605 Cu\n0.250000 0.764306 0.780395 Cu\n0.750000 0.735694 0.280395 Cu\n0.250000 0.264306 0.719605 Cu\n0.750000 0.778075 0.999624 Pb\n0.250000 0.221925 0.000376 Pb\n0.750000 0.278075 0.500376 Pb\n0.250000 0.721925 0.499624 Pb\n0.750000 0.411880 0.106939 S\n0.750000 0.763505 0.673491 S\n0.250000 0.236495 0.326509 S\n0.750000 0.263505 0.826509 S\n0.250000 0.736495 0.173491 S\n0.750000 0.546638 0.382555 S\n0.250000 0.453362 0.617445 S\n0.750000 0.046638 0.117445 S\n0.250000 0.953362 0.882555 S\n0.750000 0.911880 0.393061 S\n0.250000 0.088120 0.606939 S\n0.250000 0.588120 0.893061 S\n",
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"spacegroup": 62
},
{
"id": "jvasp-29154",
"created_at": "2022-09-04T14:37:51.241125Z",
"updated_at": "2022-09-04T14:37:51.241150Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.291125 0.000021 -0.000193\n-1.645545 2.850077 -0.001523\n-0.002020 -0.019539 34.367267\nMo W Se S\n2 2 6 2\ndirect\n0.333422 0.666960 0.094713 Mo\n0.333344 0.666749 0.467109 Mo\n0.666656 0.333259 0.280922 W\n0.666594 0.333078 0.660182 W\n0.333711 0.667222 0.709475 Se\n0.666349 0.332883 0.045699 Se\n0.666195 0.332526 0.418055 Se\n0.667129 0.334064 0.143775 Se\n0.667208 0.334164 0.516173 Se\n0.332761 0.665712 0.610806 Se\n0.333724 0.667327 0.325808 S\n0.332926 0.666061 0.236033 S\n",
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]
}