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{
"id": "jvasp-21351",
"created_at": "2022-09-04T14:37:09.946127Z",
"updated_at": "2022-09-04T14:37:09.946149Z",
"structure_string": "Mn2 Zn2 Si4 O12\n1.0\n5.239972 0.149838 1.241348\n1.512562 6.649679 0.467137\n0.200862 -0.191731 6.829875\nMn Zn Si O\n2 2 4 12\ndirect\n0.250000 0.106587 0.893408 Mn\n0.749999 0.893410 0.106586 Mn\n0.749995 0.235550 0.764449 Zn\n0.249996 0.764449 0.235551 Zn\n0.223683 0.221428 0.387519 Si\n0.276317 0.612481 0.778575 Si\n0.723683 0.387519 0.221428 Si\n0.776318 0.778575 0.612481 Si\n0.657360 0.959895 0.787653 O\n0.842639 0.212350 0.040102 O\n0.618750 0.617215 0.146303 O\n0.881242 0.853706 0.382788 O\n0.381242 0.382787 0.853704 O\n0.033403 0.617588 0.670567 O\n0.966602 0.382418 0.329428 O\n0.533404 0.670567 0.617589 O\n0.342638 0.040102 0.212350 O\n0.466603 0.329428 0.382417 O\n0.118751 0.146302 0.617214 O\n0.157361 0.787654 0.959894 O\n",
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{
"id": "jvasp-110380",
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"structure_string": "Rb2 Y1 In1 I6\n1.0\n7.661699 -0.000000 4.423484\n2.553900 7.223519 4.423484\n-0.000000 0.000000 8.846968\nRb Y In I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.760503 0.239497 0.239497 I\n0.239497 0.239497 0.760503 I\n0.239497 0.760503 0.760502 I\n0.239497 0.760503 0.239497 I\n0.760503 0.239497 0.760502 I\n0.760503 0.760503 0.239497 I\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:36:48.203267Z",
"updated_at": "2022-09-04T14:36:48.203288Z",
"structure_string": "K2 Ca2 I6\n1.0\n7.844452 0.020973 0.000000\n-6.538577 4.333921 0.000000\n-0.000000 -0.000000 11.612710\nK Ca I\n2 2 6\ndirect\n0.250858 0.749141 0.250000 K\n0.749140 0.250858 0.750000 K\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.638007 0.361992 0.057358 I\n0.361992 0.638007 0.942642 I\n0.361992 0.638007 0.557358 I\n0.638007 0.361992 0.442642 I\n0.927232 0.072766 0.250000 I\n0.072766 0.927233 0.750000 I\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.8530738051865105,
"density_atomic": 0.0252275190300743,
"volume": 396.3925262757218,
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"formula_full": "K2 Ca2 I6",
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{
"id": "jvasp-42642",
"created_at": "2022-09-04T14:36:00.562702Z",
"updated_at": "2022-09-04T14:36:00.562726Z",
"structure_string": "Li4 Fe4 O4 F8\n1.0\n4.734953 4.304569 0.120532\n-4.734953 4.304569 -0.120532\n-0.881063 0.000000 4.915511\nLi Fe O F\n4 4 4 8\ndirect\n0.226510 0.598540 0.691456 Li\n0.401460 0.773490 0.191457 Li\n0.598540 0.226510 0.808543 Li\n0.773490 0.401460 0.308543 Li\n0.070828 0.070827 0.750000 Fe\n0.752268 0.752268 0.750000 Fe\n0.247732 0.247732 0.250000 Fe\n0.929173 0.929172 0.250000 Fe\n0.984457 0.190780 0.385182 O\n0.809221 0.015543 0.885181 O\n0.190780 0.984457 0.114818 O\n0.015543 0.809220 0.614818 O\n0.472370 0.715804 0.864590 F\n0.128010 0.350865 0.893176 F\n0.284196 0.527630 0.364590 F\n0.649135 0.871991 0.393176 F\n0.350866 0.128009 0.606823 F\n0.715804 0.472369 0.635410 F\n0.871991 0.649135 0.106823 F\n0.527631 0.284196 0.135410 F\n",
"nsites": 20,
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"elements": [
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"formula_full": "Li4 Fe4 O4 F8",
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{
"id": "jvasp-53466",
"created_at": "2022-09-04T14:38:32.540833Z",
"updated_at": "2022-09-04T14:38:32.540862Z",
"structure_string": "Na2 Pr2 S4\n1.0\n-5.747834 0.000079 -0.000960\n0.000034 -5.747875 -0.001886\n2.872726 2.871851 5.949269\nNa Pr S\n2 2 4\ndirect\n0.748743 0.247521 0.499333 Na\n0.498838 0.497470 0.999283 Na\n0.998784 0.997475 -0.000712 Pr\n0.248731 0.747463 0.499263 Pr\n0.758606 0.757332 0.519016 S\n0.008675 0.507335 0.019029 S\n0.238852 0.237595 0.479517 S\n0.488906 0.987596 0.979534 S\n",
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"formula_full": "Na2 Pr2 S4",
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},
{
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"created_at": "2022-09-04T14:37:07.786960Z",
"updated_at": "2022-09-04T14:37:07.786980Z",
"structure_string": "K3 Au1 O1\n1.0\n5.220799 0.000000 0.000000\n0.000000 5.220799 0.000000\n0.000000 0.000000 5.220799\nK Au O\n3 1 1\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 O\n",
"nsites": 5,
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],
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"density_atomic": 0.03513654740849416,
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"formula_full": "K3 Au1 O1",
"formula_reduced": "K3AuO",
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},
{
"id": "jvasp-57534",
"created_at": "2022-09-04T14:38:33.389366Z",
"updated_at": "2022-09-04T14:38:33.389389Z",
"structure_string": "Rb6 Cr2 F14\n1.0\n8.014313 0.000000 -0.000000\n-0.000000 8.014313 -0.000000\n0.000000 0.000000 5.922036\nRb Cr F\n6 2 14\ndirect\n0.188474 0.688474 0.500000 Rb\n0.688474 0.811526 0.500000 Rb\n0.311526 0.188474 0.500000 Rb\n0.811526 0.311526 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.337213 0.162787 0.000000 F\n0.837212 0.337213 0.000000 F\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n0.613354 0.113354 0.223523 F\n0.113354 0.386646 0.223523 F\n0.113354 0.386646 0.776477 F\n0.386646 0.886646 0.223523 F\n0.886646 0.613354 0.776477 F\n0.662787 0.837212 0.000000 F\n0.613354 0.113354 0.776477 F\n0.386646 0.886646 0.776477 F\n0.886646 0.613354 0.223523 F\n0.162787 0.662787 0.000000 F\n",
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"elements": [
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"density": 3.8538631541866835,
"density_atomic": 0.0578387685762236,
"volume": 380.3677108202434,
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"formula_full": "Rb6 Cr2 F14",
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},
{
"id": "jvasp-37755",
"created_at": "2022-09-04T14:37:57.347273Z",
"updated_at": "2022-09-04T14:37:57.347302Z",
"structure_string": "Na3 Tl1\n1.0\n0.000000 3.890569 3.890569\n3.890569 0.000000 3.890569\n3.890569 3.890569 -0.000000\nNa Tl\n3 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Tl\n",
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{
"id": "jvasp-116844",
"created_at": "2022-09-04T14:38:34.055897Z",
"updated_at": "2022-09-04T14:38:34.055927Z",
"structure_string": "Mn4 Cr4 O16\n1.0\n4.852796 -0.000000 0.000000\n0.000000 5.975166 0.000000\n-0.000000 -0.000000 10.159673\nMn Cr O\n4 4 16\ndirect\n0.922266 0.250000 0.727394 Mn\n0.577735 0.250000 0.227394 Mn\n0.422266 0.750000 0.772605 Mn\n0.077735 0.750000 0.272605 Mn\n0.367499 0.250000 0.917107 Cr\n0.132501 0.250000 0.417107 Cr\n0.867499 0.750000 0.582893 Cr\n0.632502 0.750000 0.082893 Cr\n0.293127 0.750000 0.112295 O\n0.206873 0.750000 0.612295 O\n0.679355 0.750000 0.919491 O\n0.820646 0.750000 0.419492 O\n0.722255 0.525953 0.661321 O\n0.777746 0.525953 0.161321 O\n0.277745 0.474048 0.338679 O\n0.706874 0.250000 0.887704 O\n0.320646 0.250000 0.080508 O\n0.793127 0.250000 0.387704 O\n0.722255 0.974048 0.661321 O\n0.179355 0.250000 0.580508 O\n0.277745 0.025952 0.338679 O\n0.222255 0.025952 0.838679 O\n0.222255 0.474048 0.838679 O\n0.777746 0.974048 0.161321 O\n",
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"formula_full": "Mn4 Cr4 O16",
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{
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"created_at": "2022-09-04T14:36:49.209089Z",
"updated_at": "2022-09-04T14:36:49.209105Z",
"structure_string": "Al2 Ag2 S4\n1.0\n5.155888 0.000000 -2.502189\n-1.214331 5.010847 -2.502189\n0.021950 0.027904 6.608308\nAl Ag S\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.831476 0.875000 0.250000 S\n0.625000 0.168524 0.750000 S\n0.418525 0.375000 0.250000 S\n0.125000 0.581475 0.750000 S\n",
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},
{
"id": "jvasp-85757",
"created_at": "2022-09-04T14:36:06.720286Z",
"updated_at": "2022-09-04T14:36:06.720313Z",
"structure_string": "As2 I4 F12\n1.0\n5.747545 -0.562864 0.412208\n0.823882 8.546907 -1.177805\n-0.971247 -3.012231 8.068383\nAs I F\n2 4 12\ndirect\n0.445871 0.356561 0.356560 As\n0.554129 0.643441 0.643440 As\n0.800507 0.901908 0.272496 I\n0.800506 0.272496 0.901908 I\n0.199493 0.098093 0.727505 I\n0.199493 0.727505 0.098093 I\n0.604225 0.839026 0.839026 F\n0.271601 0.470889 0.278702 F\n0.308833 0.511815 0.881744 F\n0.308833 0.881744 0.511815 F\n0.728399 0.529112 0.721299 F\n0.747793 0.321396 0.321396 F\n0.691167 0.488186 0.118257 F\n0.252207 0.678605 0.678605 F\n0.691167 0.118257 0.488186 F\n0.728399 0.721299 0.529112 F\n0.395775 0.160975 0.160975 F\n0.271601 0.278702 0.470888 F\n",
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{
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"created_at": "2022-09-04T14:38:00.798359Z",
"updated_at": "2022-09-04T14:38:00.798378Z",
"structure_string": "Li4 Cu1 Ni3 P4 O16\n1.0\n0.000000 4.696382 -0.012353\n5.917085 0.000000 0.000000\n0.000000 -0.110604 -10.033291\nLi Cu Ni P O\n4 1 3 4 16\ndirect\n0.004294 0.250467 0.002147 Li\n0.004294 0.749532 0.002147 Li\n0.495150 0.751157 0.499101 Li\n0.495150 0.248842 0.499101 Li\n0.964127 0.500000 0.279388 Cu\n0.018638 0.000000 0.726332 Ni\n0.484192 0.000000 0.222613 Ni\n0.518410 0.500000 0.775139 Ni\n0.916458 0.000000 0.406936 P\n0.584176 0.000000 0.906147 P\n0.423205 0.500000 0.093024 P\n0.077617 0.500000 0.594794 P\n0.770601 0.794722 0.334503 O\n0.751390 0.500000 0.597516 O\n0.750971 0.500000 0.096507 O\n0.724756 0.207974 0.834088 O\n0.724756 0.792026 0.834088 O\n0.710607 0.000000 0.049758 O\n0.299517 0.500000 0.948313 O\n0.221387 0.291907 0.666150 O\n0.287213 0.289256 0.162225 O\n0.258015 0.000000 0.902883 O\n0.242353 0.000000 0.402651 O\n0.221387 0.708092 0.666150 O\n0.770601 0.205277 0.334503 O\n0.196857 0.500000 0.450709 O\n0.287213 0.710743 0.162225 O\n0.796673 0.000000 0.550860 O\n",
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}
]
}