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{
"id": "jvasp-99714",
"created_at": "2022-09-04T14:36:18.415366Z",
"updated_at": "2022-09-04T14:36:18.415392Z",
"structure_string": "Rb2 Ta1 Ag1 Br6\n1.0\n6.642942 -0.000000 3.835304\n2.214314 6.263026 3.835304\n0.000000 0.000000 7.670609\nRb Ta Ag Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ag\n0.741994 0.258005 0.258005 Br\n0.258005 0.258005 0.741995 Br\n0.258005 0.741995 0.741994 Br\n0.258005 0.741995 0.258005 Br\n0.741994 0.258005 0.741994 Br\n0.741994 0.741995 0.258005 Br\n",
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{
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"structure_string": "Mg4 Ti2 Ir2 O12\n1.0\n0.000000 5.142560 0.011432\n5.312342 0.000000 0.000000\n0.000000 -5.113236 -7.516085\nMg Ti Ir O\n4 2 2 12\ndirect\n0.247860 0.945291 0.253351 Mg\n0.752140 0.445291 0.246650 Mg\n0.247860 0.554708 0.753351 Mg\n0.752140 0.054709 0.746650 Mg\n0.000000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.102656 0.812627 0.928353 O\n0.256863 0.321511 0.937153 O\n0.897344 0.312627 0.571648 O\n0.622471 0.069586 0.252337 O\n0.377529 0.930413 0.747664 O\n0.897344 0.187373 0.071648 O\n0.743137 0.678489 0.062848 O\n0.256863 0.178489 0.437152 O\n0.743137 0.821511 0.562849 O\n0.622471 0.430413 0.752337 O\n0.102657 0.687372 0.428353 O\n0.377529 0.569586 0.247664 O\n",
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"formula_full": "Mg4 Ti2 Ir2 O12",
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},
{
"id": "jvasp-99699",
"created_at": "2022-09-04T14:36:11.240496Z",
"updated_at": "2022-09-04T14:36:11.240530Z",
"structure_string": "K2 Y1 Ag1 I6\n1.0\n7.307603 -0.000000 4.219047\n2.435868 6.889675 4.219047\n-0.000000 0.000000 8.438094\nK Y Ag I\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.750658 0.249342 0.249343 I\n0.249342 0.249342 0.750658 I\n0.249342 0.750657 0.750658 I\n0.249342 0.750657 0.249343 I\n0.750658 0.249342 0.750658 I\n0.750658 0.750657 0.249343 I\n",
"nsites": 10,
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],
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"density": 4.050954835878631,
"density_atomic": 0.023538672129809767,
"volume": 424.8328004592847,
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"formula_full": "K2 Y1 Ag1 I6",
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},
{
"id": "jvasp-105624",
"created_at": "2022-09-04T14:36:14.072116Z",
"updated_at": "2022-09-04T14:36:14.072136Z",
"structure_string": "K2 Rb1 Au1 F6\n1.0\n5.745159 -0.000000 3.316970\n1.915053 5.416588 3.316970\n-0.000000 -0.000000 6.633938\nK Rb Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.773397 0.226603 0.226603 F\n0.226602 0.226603 0.773398 F\n0.226602 0.773398 0.773398 F\n0.226602 0.773398 0.226603 F\n0.773397 0.226603 0.773398 F\n0.773397 0.773398 0.226603 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Au-F-K-Rb",
"density": 3.817659041939487,
"density_atomic": 0.0484396209352947,
"volume": 206.44257339168547,
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"formula_full": "K2 Rb1 Au1 F6",
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},
{
"id": "jvasp-99481",
"created_at": "2022-09-04T14:36:15.164701Z",
"updated_at": "2022-09-04T14:36:15.164722Z",
"structure_string": "Rb2 Tl1 Cu1 F6\n1.0\n5.357272 -0.000000 3.093022\n1.785757 5.050884 3.093022\n-0.000000 -0.000000 6.186045\nRb Tl Cu F\n2 1 1 6\ndirect\n0.750000 0.749999 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.499999 Cu\n0.732492 0.267508 0.267508 F\n0.267508 0.267508 0.732491 F\n0.267509 0.732491 0.732491 F\n0.267509 0.732491 0.267508 F\n0.732492 0.267508 0.732491 F\n0.732492 0.732491 0.267508 F\n",
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"density": 5.48449220411683,
"density_atomic": 0.059741460224207066,
"volume": 167.3879406775536,
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"formula_full": "Rb2 Tl1 Cu1 F6",
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},
{
"id": "jvasp-99727",
"created_at": "2022-09-04T14:36:31.999897Z",
"updated_at": "2022-09-04T14:36:31.999916Z",
"structure_string": "Rb2 Y1 Hg1 Br6\n1.0\n7.042647 -0.000000 4.066074\n2.347549 6.639871 4.066074\n-0.000000 -0.000000 8.132148\nRb Y Hg Br\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 Hg\n0.759421 0.240579 0.240579 Br\n0.240579 0.240579 0.759421 Br\n0.240580 0.759421 0.759420 Br\n0.240580 0.759421 0.240579 Br\n0.759421 0.240579 0.759420 Br\n0.759421 0.759421 0.240578 Br\n",
"nsites": 10,
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"Br"
],
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"density": 4.1040186438114565,
"density_atomic": 0.02629657354568499,
"volume": 380.2776807642645,
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"formula_full": "Rb2 Y1 Hg1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-99381",
"created_at": "2022-09-04T14:36:14.431412Z",
"updated_at": "2022-09-04T14:36:14.431451Z",
"structure_string": "Rb2 Nd1 Ag1 Br6\n1.0\n6.932557 -0.000000 4.002514\n2.310852 6.536077 4.002514\n-0.000000 -0.000000 8.005027\nRb Nd Ag 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 Nd\n0.000000 0.000000 0.000000 Ag\n0.752279 0.247722 0.247721 Br\n0.247721 0.247722 0.752279 Br\n0.247721 0.752279 0.752278 Br\n0.247721 0.752279 0.247721 Br\n0.752279 0.247722 0.752278 Br\n0.752279 0.752279 0.247721 Br\n",
"nsites": 10,
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],
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"density_atomic": 0.027569354003743673,
"volume": 362.7215929195181,
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"formula_full": "Rb2 Nd1 Ag1 Br6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-107752",
"created_at": "2022-09-04T14:36:14.623280Z",
"updated_at": "2022-09-04T14:36:14.623307Z",
"structure_string": "Mg1 Ti1 Bi2 O6\n1.0\n4.861754 -0.016397 2.907542\n1.641065 4.576442 2.907542\n-0.023383 -0.016397 5.664795\nMg Ti Bi O\n1 1 2 6\ndirect\n0.786577 0.786576 0.786578 Mg\n0.285392 0.285392 0.285393 Ti\n0.507211 0.507210 0.507212 Bi\n0.013337 0.013337 0.013337 Bi\n0.119855 0.985205 0.557833 O\n0.557833 0.119855 0.985207 O\n0.985205 0.557831 0.119856 O\n0.079858 0.457246 0.620685 O\n0.620684 0.079857 0.457247 O\n0.457246 0.620684 0.079858 O\n",
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],
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"density_atomic": 0.07895321492980169,
"volume": 126.65728696280611,
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"formula_full": "Mg1 Ti1 Bi2 O6",
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},
{
"id": "jvasp-99728",
"created_at": "2022-09-04T14:36:32.428181Z",
"updated_at": "2022-09-04T14:36:32.428214Z",
"structure_string": "Rb2 Li1 Nd1 Cl6\n1.0\n6.404997 0.000000 3.697927\n2.134999 6.038689 3.697927\n0.000000 -0.000000 7.395853\nRb Li Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.740868 0.259133 0.259133 Cl\n0.259133 0.259133 0.740867 Cl\n0.259133 0.740867 0.740867 Cl\n0.259133 0.740867 0.259133 Cl\n0.740868 0.259133 0.740867 Cl\n0.740868 0.740867 0.259133 Cl\n",
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{
"id": "jvasp-102856",
"created_at": "2022-09-04T14:36:32.374895Z",
"updated_at": "2022-09-04T14:36:32.374922Z",
"structure_string": "K2 Li1 Ti1 F6\n1.0\n4.942687 0.000000 2.853662\n1.647562 4.660010 2.853662\n-0.000000 0.000000 5.707324\nK Li Ti F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.749999 K\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Ti\n0.246023 0.246023 0.753976 F\n0.246023 0.753977 0.753976 F\n0.753977 0.753977 0.246023 F\n0.246023 0.753977 0.246023 F\n0.753977 0.246023 0.753976 F\n0.753977 0.246023 0.246023 F\n",
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{
"id": "jvasp-102088",
"created_at": "2022-09-04T14:36:32.492140Z",
"updated_at": "2022-09-04T14:36:32.492155Z",
"structure_string": "Rb2 Tl1 Ir1 F6\n1.0\n5.639043 -0.000000 3.255703\n1.879681 5.316541 3.255703\n-0.000000 -0.000000 6.511406\nRb Tl Ir F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ir\n0.779066 0.220934 0.220933 F\n0.220933 0.220934 0.779067 F\n0.220933 0.779066 0.779067 F\n0.220933 0.779066 0.220933 F\n0.779066 0.220934 0.779067 F\n0.779066 0.779066 0.220933 F\n",
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{
"id": "jvasp-99725",
"created_at": "2022-09-04T14:36:31.658294Z",
"updated_at": "2022-09-04T14:36:31.658317Z",
"structure_string": "Rb2 Tl1 Ga1 I6\n1.0\n7.383118 -0.000000 4.262645\n2.461040 6.960870 4.262645\n0.000000 0.000000 8.525290\nRb Tl Ga I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.766953 0.233047 0.233047 I\n0.233047 0.233047 0.766953 I\n0.233047 0.766953 0.766954 I\n0.233047 0.766953 0.233047 I\n0.766953 0.233047 0.766954 I\n0.766954 0.766953 0.233047 I\n",
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}
]
}