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{
"id": "jvasp-4453",
"created_at": "2022-09-04T14:38:09.989156Z",
"updated_at": "2022-09-04T14:38:09.989190Z",
"structure_string": "Li8 Tb4 F24\n1.0\n0.000000 7.863173 -0.010134\n4.320792 0.000000 0.000000\n0.000000 -3.042057 -11.672277\nTb Li F\n4 8 24\ndirect\n0.250870 0.535284 0.999444 Tb\n0.250871 0.964715 0.499444 Tb\n0.749129 0.464715 0.000555 Tb\n0.749129 0.035285 0.500556 Tb\n0.945358 0.971571 0.821819 Li\n0.945358 0.528428 0.321819 Li\n0.054641 0.028428 0.178181 Li\n0.054641 0.471572 0.678181 Li\n0.619981 0.446928 0.695942 Li\n0.619981 0.053072 0.195942 Li\n0.380018 0.553071 0.304058 Li\n0.380018 0.946928 0.804058 Li\n0.022153 0.754610 0.557630 F\n0.699659 0.949489 0.053967 F\n0.300340 0.449490 0.446033 F\n0.391207 0.837613 0.164495 F\n0.608793 0.337613 0.335505 F\n0.608793 0.162387 0.835505 F\n0.391206 0.662386 0.664495 F\n0.022154 0.745389 0.057630 F\n0.300340 0.050510 0.946033 F\n0.977846 0.254610 0.942370 F\n0.109701 0.838385 0.316946 F\n0.534834 0.423592 0.105121 F\n0.890298 0.161615 0.683054 F\n0.109701 0.661614 0.816946 F\n0.890298 0.338385 0.183054 F\n0.534834 0.076407 0.605121 F\n0.699659 0.550510 0.553967 F\n0.465165 0.923592 0.394879 F\n0.757588 0.713305 0.827388 F\n0.757588 0.786695 0.327388 F\n0.242411 0.286695 0.172612 F\n0.465165 0.576407 0.894879 F\n0.977846 0.245389 0.442370 F\n0.242411 0.213305 0.672612 F\n",
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{
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"updated_at": "2022-09-04T14:38:14.294958Z",
"structure_string": "Na4 Ga2 Ni2 F14\n1.0\n6.229914 -0.000000 3.535107\n2.145124 6.029702 3.476688\n-0.014883 -0.005197 7.283267\nNa Ga Ni F\n4 2 2 14\ndirect\n0.499999 0.500000 0.000001 Na\n0.000000 0.000000 0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500001 Na\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500001 Ga\n0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.500001 Ni\n0.814955 0.945906 0.822643 F\n0.410727 0.318638 0.859909 F\n0.416496 0.945906 0.822643 F\n0.250000 0.888019 0.611981 F\n0.685044 0.677358 0.554095 F\n0.583503 0.054094 0.177359 F\n0.185044 0.054094 0.177359 F\n0.910727 0.359907 0.818640 F\n0.083503 0.677358 0.554094 F\n0.916496 0.322641 0.445907 F\n0.589272 0.681361 0.140093 F\n0.750000 0.111980 0.388021 F\n0.314956 0.322641 0.445907 F\n0.089273 0.640092 0.181362 F\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.08029699392202296,
"volume": 273.9828594500608,
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"formula_full": "Na4 Ga2 Ni2 F14",
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{
"id": "jvasp-108968",
"created_at": "2022-09-04T14:38:26.915213Z",
"updated_at": "2022-09-04T14:38:26.915238Z",
"structure_string": "Li2 Ni2 F6\n1.0\n4.503332 -0.007143 3.097897\n1.625260 4.199831 3.097897\n-0.010441 -0.007143 5.465972\nLi Ni F\n2 2 6\ndirect\n0.704670 0.704671 0.704671 Li\n0.295329 0.295330 0.295330 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500001 0.500000 Ni\n0.730271 0.103963 0.399167 F\n0.103962 0.399168 0.730272 F\n0.399167 0.730272 0.103963 F\n0.600832 0.269729 0.896038 F\n0.896038 0.600833 0.269729 F\n0.269728 0.896038 0.600833 F\n",
"nsites": 10,
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"density_atomic": 0.09648558815510107,
"volume": 103.6424215389033,
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"formula_full": "Li2 Ni2 F6",
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{
"id": "jvasp-108849",
"created_at": "2022-09-04T14:38:09.486316Z",
"updated_at": "2022-09-04T14:38:09.486329Z",
"structure_string": "K2 Tl1 Hg1 Br6\n1.0\n6.932639 -0.000000 4.002561\n2.310880 6.536154 4.002561\n-0.000000 -0.000000 8.005122\nK Tl Hg Br\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 Tl\n0.500000 0.500000 0.500000 Hg\n0.746317 0.253683 0.253683 Br\n0.253683 0.253683 0.746317 Br\n0.253683 0.746316 0.746317 Br\n0.253683 0.746316 0.253683 Br\n0.746317 0.253683 0.746317 Br\n0.746317 0.746316 0.253683 Br\n",
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"elements": [
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"volume": 362.73446118502795,
"volume_molar": 21.844379837589948,
"formula_full": "K2 Tl1 Hg1 Br6",
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"spacegroup": 225
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{
"id": "jvasp-109594",
"created_at": "2022-09-04T14:38:20.031537Z",
"updated_at": "2022-09-04T14:38:20.031553Z",
"structure_string": "Sr2 Tl1 Hg1\n1.0\n4.915247 -0.000000 2.837819\n1.638416 4.634139 2.837819\n-0.000000 -0.000000 5.675638\nSr Tl Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Tl\n0.500001 0.500000 0.500000 Hg\n",
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{
"id": "jvasp-38038",
"created_at": "2022-09-04T14:38:14.265230Z",
"updated_at": "2022-09-04T14:38:14.265257Z",
"structure_string": "Sr6 In2 N1 F1\n1.0\n0.000000 5.266925 5.266925\n5.266925 -0.000000 5.266925\n5.266925 5.266925 0.000000\nSr In N F\n6 2 1 1\ndirect\n0.241523 0.758478 0.758478 Sr\n0.241523 0.758478 0.241523 Sr\n0.758478 0.241523 0.758478 Sr\n0.758478 0.758478 0.241523 Sr\n0.241523 0.241523 0.758478 Sr\n0.758478 0.241523 0.241523 Sr\n0.250000 0.250000 0.250000 In\n0.750001 0.750001 0.750001 In\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
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"elements": [
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"N",
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"density_atomic": 0.03422146535120521,
"volume": 292.21425492371037,
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"formula_full": "Sr6 In2 N1 F1",
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{
"id": "jvasp-76910",
"created_at": "2022-09-04T14:38:08.471622Z",
"updated_at": "2022-09-04T14:38:08.471646Z",
"structure_string": "Sr2 Cd1 Hg1\n1.0\n-11.525511 0.000000 -6.654257\n-7.720567 0.352442 0.063900\n-6.581502 3.574205 -1.909018\nSr Cd Hg\n2 1 1\ndirect\n0.742233 -0.000001 0.000000 Sr\n0.257767 -0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Cd\n0.500000 -0.000000 0.000000 Hg\n",
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},
{
"id": "jvasp-109248",
"created_at": "2022-09-04T14:38:20.051417Z",
"updated_at": "2022-09-04T14:38:20.051442Z",
"structure_string": "Rb2 Ag1 Bi1 Br6\n1.0\n6.901917 0.000000 3.984824\n2.300639 6.507190 3.984824\n-0.000000 -0.000000 7.969648\nRb Ag Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.746631 0.253369 0.253369 Br\n0.253369 0.253369 0.746631 Br\n0.253369 0.746631 0.746630 Br\n0.253369 0.746631 0.253369 Br\n0.746631 0.253369 0.746630 Br\n0.746631 0.746631 0.253368 Br\n",
"nsites": 10,
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{
"id": "jvasp-64197",
"created_at": "2022-09-04T14:38:14.253414Z",
"updated_at": "2022-09-04T14:38:14.253438Z",
"structure_string": "Ba4 Tl1 Hg1\n1.0\n0.000000 5.055373 5.055373\n5.055373 0.000000 5.055373\n5.055373 5.055373 0.000000\nBa Tl Hg\n4 1 1\ndirect\n0.124320 0.625226 0.625226 Ba\n0.625226 0.625226 0.625226 Ba\n0.625226 0.124320 0.625226 Ba\n0.625226 0.625226 0.124320 Ba\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Hg\n",
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{
"id": "jvasp-110200",
"created_at": "2022-09-04T14:38:27.202057Z",
"updated_at": "2022-09-04T14:38:27.202068Z",
"structure_string": "Na1 Y1 F4\n1.0\n3.803606 -0.000000 0.000000\n0.000000 3.803606 0.000000\n-0.000000 -0.000000 5.465316\nNa Y F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.500001 0.500001 0.500000 Y\n0.500001 0.000000 0.733162 F\n-0.000000 0.500001 0.266838 F\n0.500001 0.000000 0.266838 F\n-0.000000 0.500001 0.733162 F\n",
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},
{
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"created_at": "2022-09-04T14:38:08.933922Z",
"updated_at": "2022-09-04T14:38:08.933938Z",
"structure_string": "Rb4 Sn4 Br12\n1.0\n4.510942 -0.000000 0.000000\n0.000000 9.368838 0.000000\n0.000000 0.000000 16.271703\nRb Sn Br\n4 4 12\ndirect\n0.750000 0.091053 0.329706 Rb\n0.250000 0.908947 0.670294 Rb\n0.750000 0.591053 0.170294 Rb\n0.250000 0.408947 0.829706 Rb\n0.250000 0.160905 0.062984 Sn\n0.750000 0.839095 0.937015 Sn\n0.250000 0.660905 0.437016 Sn\n0.750000 0.339095 0.562984 Sn\n0.750000 0.692793 0.788439 Br\n0.250000 0.307207 0.211561 Br\n0.750000 0.470648 0.376340 Br\n0.250000 0.529352 0.623660 Br\n0.750000 0.970648 0.123660 Br\n0.250000 0.660243 0.004392 Br\n0.250000 0.160243 0.495608 Br\n0.750000 0.839758 0.504392 Br\n0.250000 0.807207 0.288439 Br\n0.750000 0.339757 0.995608 Br\n0.250000 0.029352 0.876340 Br\n0.750000 0.192793 0.711561 Br\n",
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{
"id": "jvasp-9444",
"created_at": "2022-09-04T14:38:14.257918Z",
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"structure_string": "Ba2 Zn2 F8\n1.0\n4.108461 0.000000 -1.185916\n0.000000 5.866479 -0.000000\n-0.037755 -0.000000 7.578793\nBa Zn F\n2 2 8\ndirect\n0.854838 0.962917 0.709679 Ba\n0.145160 0.462917 0.290320 Ba\n0.410974 0.498666 0.821949 Zn\n0.589025 0.998666 0.178050 Zn\n0.923259 0.509083 0.846519 F\n0.076740 0.009082 0.153480 F\n0.471318 0.825479 0.942637 F\n0.528680 0.325479 0.057362 F\n0.699771 0.204557 0.399544 F\n0.300227 0.704557 0.600455 F\n0.670710 0.727779 0.341419 F\n0.329289 0.227779 0.658579 F\n",
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}
]
}