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{
"id": "jvasp-120529",
"created_at": "2022-09-04T14:38:45.025291Z",
"updated_at": "2022-09-04T14:38:45.025309Z",
"structure_string": "K1 Mg3 Al1 Si3 O11 F1\n1.0\n5.280604 -0.004683 -0.537238\n-2.711294 4.600493 -0.425587\n-0.015260 -0.027790 10.067217\nK Mg Al Si O F\n1 3 1 3 11 1\ndirect\n0.939084 0.942736 0.826880 K\n0.449441 0.450769 0.341916 Mg\n0.784421 0.116985 0.344639 Mg\n0.115076 0.773897 0.340657 Mg\n0.529006 0.202894 0.619399 Al\n0.204313 0.541301 0.622181 Si\n0.355617 0.688611 0.063578 Si\n0.688346 0.354345 0.063802 Si\n0.489814 0.491043 0.002694 O\n0.453046 0.467489 0.681268 O\n0.899533 0.324434 0.674678 O\n0.311627 0.877798 0.679721 O\n0.749133 0.410386 0.227082 O\n0.152725 0.489383 0.453882 O\n-0.000176 0.511397 0.002222 O\n0.512333 0.002067 0.004349 O\n0.087504 0.081129 0.243614 O\n0.474483 0.145652 0.439644 O\n0.413815 0.740481 0.226962 O\n0.810857 0.807203 0.440827 F\n",
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{
"id": "jvasp-44539",
"created_at": "2022-09-04T14:38:30.631831Z",
"updated_at": "2022-09-04T14:38:30.631859Z",
"structure_string": "K6 Sr2 P2 C2 O14\n1.0\n0.000000 5.619550 0.006728\n7.454435 0.000000 0.000000\n0.000000 -0.154499 -10.034958\nK Sr P C O\n6 2 2 2 14\ndirect\n0.757888 0.250000 0.082032 K\n0.251902 0.002329 0.249026 K\n0.251902 0.497671 0.249026 K\n0.748098 0.502329 0.750974 K\n0.748098 0.997670 0.750974 K\n0.242111 0.750000 0.917968 K\n0.773753 0.750000 0.378155 Sr\n0.226247 0.250000 0.621845 Sr\n0.298496 0.750000 0.591085 P\n0.701504 0.250000 0.408915 P\n0.747874 0.750000 0.074303 C\n0.252126 0.250000 0.925697 C\n0.446632 0.250000 0.856408 O\n0.211160 0.919678 0.666604 O\n0.211160 0.580321 0.666604 O\n0.575848 0.750000 0.591127 O\n0.791918 0.250000 0.556819 O\n0.208082 0.750000 0.443181 O\n0.263106 0.250000 0.054900 O\n0.788840 0.419678 0.333396 O\n0.788840 0.080322 0.333396 O\n0.553368 0.750000 0.143592 O\n0.953603 0.750000 0.136164 O\n0.046397 0.250000 0.863836 O\n0.424152 0.250000 0.408873 O\n0.736894 0.750000 0.945100 O\n",
"nsites": 26,
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],
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"density_atomic": 0.06185139829439443,
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"formula_full": "K6 Sr2 P2 C2 O14",
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{
"id": "jvasp-65614",
"created_at": "2022-09-04T14:36:19.478438Z",
"updated_at": "2022-09-04T14:36:19.478457Z",
"structure_string": "Ba1 Sr2 Ca1\n1.0\n4.201784 0.000000 -0.000000\n-0.000000 4.201784 -0.000000\n0.000000 -0.000000 11.664221\nBa Sr Ca\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.729627 Sr\n0.000000 0.000000 0.270373 Sr\n0.500000 0.500000 0.500000 Ca\n",
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"elements": [
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"density": 2.843568158663601,
"density_atomic": 0.019423916650505788,
"volume": 205.9316909134205,
"volume_molar": 31.003740740635784,
"formula_full": "Ba1 Sr2 Ca1",
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"spacegroup": 123
},
{
"id": "jvasp-27256",
"created_at": "2022-09-04T14:37:48.714991Z",
"updated_at": "2022-09-04T14:37:48.715011Z",
"structure_string": "Fe2 Te2 Cl14\n1.0\n6.422347 0.042119 -0.035043\n1.019084 8.225891 -0.024348\n2.158822 0.572407 9.535276\nFe Te Cl\n2 2 14\ndirect\n0.497642 0.116658 0.120268 Fe\n0.759678 0.542698 0.566994 Fe\n0.945643 0.500326 0.090593 Te\n0.191383 0.929638 0.548702 Te\n0.318980 0.176871 0.576273 Cl\n0.731038 0.336503 0.715274 Cl\n0.659975 0.485804 0.373914 Cl\n0.552319 0.757707 0.663526 Cl\n0.098733 0.598564 0.508929 Cl\n0.645937 0.622980 0.001361 Cl\n0.059196 0.748151 0.134196 Cl\n0.975018 0.918141 0.775746 Cl\n0.401074 0.047259 0.938880 Cl\n0.489650 0.905835 0.277854 Cl\n0.290453 0.329063 0.220002 Cl\n0.837433 0.171428 0.066349 Cl\n0.178759 0.475475 0.869911 Cl\n0.914086 0.046002 0.433635 Cl\n",
"nsites": 18,
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"elements": [
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"density": 2.8439726917923727,
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"volume": 504.02398858332646,
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"formula_full": "Fe2 Te2 Cl14",
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{
"id": "jvasp-104810",
"created_at": "2022-09-04T14:36:55.739474Z",
"updated_at": "2022-09-04T14:36:55.739501Z",
"structure_string": "K2 La1 Cu1 Cl6\n1.0\n6.419915 -0.000000 3.706540\n2.139972 6.052754 3.706540\n-0.000000 -0.000000 7.413080\nK La Cu Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Cu\n0.738245 0.261755 0.261755 Cl\n0.261756 0.261755 0.738245 Cl\n0.261756 0.738244 0.738245 Cl\n0.261756 0.738244 0.261756 Cl\n0.738245 0.261755 0.738244 Cl\n0.738245 0.738244 0.261755 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.844051051216197,
"density_atomic": 0.03471514724344284,
"volume": 288.0586946635765,
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"formula_full": "K2 La1 Cu1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-85676",
"created_at": "2022-09-04T14:35:49.599601Z",
"updated_at": "2022-09-04T14:35:49.599619Z",
"structure_string": "Rb6 Mn2 H10\n1.0\n-3.926057 3.926057 5.991838\n3.926057 -3.926057 5.991838\n3.926057 3.926057 -5.991838\nRb Mn H\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Rb\n0.750000 0.750000 0.000000 Rb\n0.181146 0.681146 0.862291 Rb\n0.818855 0.318854 0.137710 Rb\n0.681146 0.818855 0.500000 Rb\n0.318855 0.181146 0.500000 Rb\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.286898 0.534630 0.500000 H\n0.034630 0.786898 0.500000 H\n0.786898 0.286898 0.752269 H\n0.534630 0.034630 0.247732 H\n0.465370 0.965371 0.752269 H\n0.965371 0.213102 0.500000 H\n0.213102 0.713102 0.247732 H\n0.500000 0.500000 0.000000 H\n0.713102 0.465370 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
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"density": 2.844175762951209,
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"volume": 369.4309318373525,
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"formula_full": "Rb6 Mn2 H10",
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},
{
"id": "jvasp-29555",
"created_at": "2022-09-04T14:37:12.054915Z",
"updated_at": "2022-09-04T14:37:12.054945Z",
"structure_string": "Ti6 Cl18\n1.0\n5.961712 0.000000 -0.000000\n-2.980857 5.162994 0.000000\n0.000000 0.000000 17.552017\nTi Cl\n6 18\ndirect\n-0.000000 -0.000000 0.166943 Ti\n-0.000000 -0.000000 0.833058 Ti\n0.666666 0.333333 0.500000 Ti\n0.333332 0.666666 0.832996 Ti\n0.333332 0.666666 0.500000 Ti\n0.333332 0.666666 0.167004 Ti\n0.007312 0.673907 0.086787 Cl\n0.008184 0.675083 0.752681 Cl\n0.324916 0.991815 0.247320 Cl\n0.666593 0.673907 0.913213 Cl\n0.341525 0.000162 0.580309 Cl\n0.324917 0.333100 0.752681 Cl\n0.007312 0.333405 0.913213 Cl\n0.666898 0.675083 0.247320 Cl\n-0.000162 0.341363 0.580309 Cl\n0.658636 0.658474 0.580309 Cl\n0.666594 -0.007313 0.086787 Cl\n0.326093 -0.007313 0.913213 Cl\n0.008184 0.333100 0.247320 Cl\n0.341525 0.341363 0.419692 Cl\n0.666898 0.991815 0.752681 Cl\n0.658636 0.000162 0.419692 Cl\n-0.000163 0.658474 0.419692 Cl\n0.326093 0.333405 0.086787 Cl\n",
"nsites": 24,
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"formula_full": "Ti6 Cl18",
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{
"id": "jvasp-48330",
"created_at": "2022-09-04T14:36:14.485746Z",
"updated_at": "2022-09-04T14:36:14.485773Z",
"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.000000 5.122899 0.112130\n6.513906 0.000000 0.000000\n0.000000 -0.576811 -9.972217\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.244885 0.750000 0.052991 Na\n0.799288 0.001021 0.226073 Na\n0.799288 0.498980 0.226073 Na\n0.200712 0.501021 0.773928 Na\n0.200712 0.998980 0.773928 Na\n0.755116 0.250000 0.947009 Na\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.327299 0.250000 0.311775 Mn\n0.672701 0.750000 0.688225 Mn\n0.274748 0.250000 0.060536 B\n0.725253 0.750000 0.939465 B\n0.644555 0.250000 0.581816 P\n0.355446 0.750000 0.418184 P\n0.940964 0.750000 0.863146 O\n0.743782 0.750000 0.076175 O\n0.059036 0.250000 0.136854 O\n0.515605 0.250000 0.137552 O\n0.225402 0.942637 0.347700 O\n0.225402 0.557364 0.347700 O\n0.736305 0.250000 0.434584 O\n0.655739 0.750000 0.417289 O\n0.344261 0.250000 0.582712 O\n0.263696 0.750000 0.565416 O\n0.774598 0.442636 0.652300 O\n0.774598 0.057364 0.652300 O\n0.484395 0.750000 0.862448 O\n0.256219 0.250000 0.923825 O\n",
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"density": 2.84419449862876,
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"formula_full": "Na6 Li2 Mn2 B2 P2 O14",
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{
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"created_at": "2022-09-04T14:37:08.500834Z",
"updated_at": "2022-09-04T14:37:08.500857Z",
"structure_string": "Rb6 B2 P4\n1.0\n6.396238 0.009430 1.674200\n-0.202910 6.393025 1.674200\n0.007560 0.007816 9.402135\nRb B P\n6 2 4\ndirect\n0.244515 0.345088 0.983141 Rb\n0.654913 0.755485 0.516858 Rb\n0.755486 0.654912 0.016858 Rb\n0.345087 0.244515 0.483142 Rb\n0.843788 0.156213 0.749999 Rb\n0.156212 0.843787 0.250000 Rb\n0.784104 0.215896 0.250000 B\n0.215896 0.784104 0.750000 B\n0.903610 0.342738 0.354690 P\n0.657262 0.096390 0.145309 P\n0.342738 0.903610 0.854690 P\n0.096390 0.657262 0.645309 P\n",
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{
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"created_at": "2022-09-04T14:36:00.788843Z",
"updated_at": "2022-09-04T14:36:00.788869Z",
"structure_string": "Sc1 Be2 Si1\n1.0\n-1.899694 1.899694 3.682399\n1.899694 -1.899694 3.682399\n1.899694 1.899694 -3.682399\nSc Be Si\n1 2 1\ndirect\n0.250000 0.749999 0.499999 Sc\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Be\n0.749999 0.250000 0.499999 Si\n",
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{
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"updated_at": "2022-09-04T14:38:16.186925Z",
"structure_string": "Na2 H4 Pd1\n1.0\n-2.640708 2.640708 3.273443\n2.640708 -2.640708 3.273443\n2.640708 2.640708 -3.273443\nNa H Pd\n2 4 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.222249 0.222249 0.444496 H\n0.777751 0.777751 0.555505 H\n0.222248 0.777751 0.000000 H\n0.777751 0.222248 0.000000 H\n0.000000 0.000000 0.000000 Pd\n",
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],
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"volume": 91.3073075568778,
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"formula_full": "Na2 H4 Pd1",
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{
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"created_at": "2022-09-04T14:37:04.661970Z",
"updated_at": "2022-09-04T14:37:04.661997Z",
"structure_string": "Na4 Te1 Se1\n1.0\n4.964722 0.000000 -0.000000\n0.000000 4.964722 0.000000\n0.000000 0.000000 7.068848\nNa Te Se\n4 1 1\ndirect\n0.500000 0.000000 0.762900 Na\n0.000000 0.500000 0.237100 Na\n0.500000 0.000000 0.237100 Na\n0.000000 0.500000 0.762900 Na\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Se\n",
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"formula_full": "Na4 Te1 Se1",
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}
]
}