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{
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{
"id": "jvasp-22661",
"created_at": "2022-09-04T14:37:07.469434Z",
"updated_at": "2022-09-04T14:37:07.469449Z",
"structure_string": "Rb2 Te1 Br6\n1.0\n6.505198 0.000000 -3.724476\n-2.132406 6.145767 -3.724476\n0.068932 0.096881 7.663650\nRb Te Br\n2 1 6\ndirect\n0.250000 0.750000 0.499999 Rb\n0.750000 0.250000 0.499999 Rb\n0.000000 0.000000 0.000000 Te\n0.292865 0.782743 -0.000000 Br\n0.752299 0.752299 0.504597 Br\n0.782742 0.707136 -0.000001 Br\n0.217257 0.292865 -0.000000 Br\n0.247701 0.247701 0.495402 Br\n0.707135 0.217258 -0.000000 Br\n",
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{
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"updated_at": "2022-09-04T14:37:06.552975Z",
"structure_string": "Hg2 I4 O12\n1.0\n0.000000 5.856432 0.014450\n5.576370 0.000000 0.000000\n0.000000 -1.952557 -8.808121\nHg I O\n2 4 12\ndirect\n0.931861 0.747270 0.826815 Hg\n0.068138 0.247270 0.173185 Hg\n0.567372 0.267537 0.848663 I\n0.432628 0.767537 0.151337 I\n0.729376 0.233881 0.433616 I\n0.270623 0.733881 0.566384 I\n0.827319 0.075782 0.934723 O\n0.172680 0.575782 0.065277 O\n0.966450 0.439712 0.415047 O\n0.033549 0.939712 0.584952 O\n0.296380 0.919654 0.295809 O\n0.661127 0.500408 0.993526 O\n0.338872 0.000408 0.006474 O\n0.238528 0.564036 0.739721 O\n0.479854 0.430801 0.351092 O\n0.520146 0.930801 0.648908 O\n0.703620 0.419654 0.704191 O\n0.761471 0.064036 0.260279 O\n",
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"density_atomic": 0.06260977635433938,
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"volume_molar": 9.618531019688932,
"formula_full": "Hg2 I4 O12",
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},
{
"id": "jvasp-9443",
"created_at": "2022-09-04T14:37:29.294927Z",
"updated_at": "2022-09-04T14:37:29.294951Z",
"structure_string": "Ba4 Cu2 F12\n1.0\n5.959318 -0.000000 -0.000000\n0.000000 5.507210 -2.062763\n0.000000 0.037181 8.482284\nBa Cu F\n4 2 12\ndirect\n0.000000 0.149756 0.299513 Ba\n0.000000 0.850244 0.700487 Ba\n0.500000 0.649756 0.299513 Ba\n0.500000 0.350244 0.700487 Ba\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.828117 0.213759 0.000000 F\n0.328117 0.286241 0.000000 F\n0.250000 0.497994 0.500000 F\n0.500000 0.880457 0.760914 F\n0.250000 0.997994 0.500000 F\n0.171883 0.786241 0.000000 F\n0.671883 0.713759 0.000000 F\n0.000000 0.380457 0.760914 F\n0.500000 0.119543 0.239086 F\n0.000000 0.619543 0.239086 F\n0.750000 0.502006 0.500000 F\n0.750000 0.002006 0.500000 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ba-Cu-F",
"density": 5.385759956912082,
"density_atomic": 0.06455338918019711,
"volume": 278.83896149517454,
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"formula_full": "Ba4 Cu2 F12",
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"spacegroup": 64
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{
"id": "jvasp-32744",
"created_at": "2022-09-04T14:37:07.497955Z",
"updated_at": "2022-09-04T14:37:07.497983Z",
"structure_string": "Pd1 Se6 Br2\n1.0\n4.414857 0.105501 0.180360\n1.134563 6.890934 3.031716\n-0.168814 -0.043935 8.025487\nPd Se Br\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Pd\n0.070110 0.520565 0.763829 Se\n0.929891 0.479434 0.236172 Se\n0.154576 0.726009 0.289143 Se\n0.180543 0.207294 0.490055 Se\n0.819458 0.792705 0.509947 Se\n0.845426 0.273989 0.710858 Se\n0.402085 0.822273 0.872015 Br\n0.597916 0.177726 0.127986 Br\n",
"nsites": 9,
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"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Pd-Se",
"density": 5.037434315244373,
"density_atomic": 0.03689590192479529,
"volume": 243.92952958148712,
"volume_molar": 16.321977362892213,
"formula_full": "Pd1 Se6 Br2",
"formula_reduced": "Pd(Se3Br)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 2
},
{
"id": "jvasp-21969",
"created_at": "2022-09-04T14:37:33.466464Z",
"updated_at": "2022-09-04T14:37:33.466474Z",
"structure_string": "Rb2 Zr1 F6\n1.0\n3.070734 -5.318667 0.000000\n3.070734 5.318667 -0.000000\n0.000000 -0.000000 4.767223\nRb Zr F\n2 1 6\ndirect\n0.333332 0.666666 0.299646 Rb\n0.666666 0.333332 0.700353 Rb\n0.000000 0.000000 0.000000 Zr\n0.839889 0.679780 0.232323 F\n0.839890 0.160109 0.232323 F\n0.320218 0.160109 0.232323 F\n0.160109 0.320218 0.767677 F\n0.160109 0.839890 0.767677 F\n0.679780 0.839889 0.767677 F\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "F-Rb-Zr",
"density": 4.011157587978665,
"density_atomic": 0.05779656770605739,
"volume": 155.7185894804745,
"volume_molar": 10.419547386667473,
"formula_full": "Rb2 Zr1 F6",
"formula_reduced": "Rb2ZrF6",
"formula_anonymous": "AB2C6",
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"spacegroup": 164
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{
"id": "jvasp-22586",
"created_at": "2022-09-04T14:37:08.377413Z",
"updated_at": "2022-09-04T14:37:08.377450Z",
"structure_string": "Rb2 Ni1 F6\n1.0\n5.145496 -0.000000 2.970754\n1.715166 4.851220 2.970754\n-0.000000 0.000000 5.941507\nRb Ni F\n2 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ni\n0.215652 0.784349 0.784348 F\n0.215652 0.784349 0.215650 F\n0.784350 0.215651 0.784348 F\n0.784350 0.215651 0.215650 F\n0.784350 0.784349 0.215650 F\n0.215651 0.215651 0.784349 F\n",
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"F"
],
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"density": 3.8472638234795897,
"density_atomic": 0.060683089195067416,
"volume": 148.3115002776022,
"volume_molar": 9.923919233316662,
"formula_full": "Rb2 Ni1 F6",
"formula_reduced": "Rb2NiF6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 5.551115123125783e-17,
"spacegroup": 225
},
{
"id": "jvasp-57630",
"created_at": "2022-09-04T14:37:18.035291Z",
"updated_at": "2022-09-04T14:37:18.035309Z",
"structure_string": "Rb2 Cr1 F6\n1.0\n5.180506 -0.000000 2.990967\n1.726836 4.884229 2.990967\n-0.000000 -0.000000 5.981933\nRb Cr F\n2 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Cr\n0.218441 0.781560 0.781559 F\n0.218441 0.781560 0.218441 F\n0.781560 0.218441 0.781559 F\n0.781560 0.218441 0.218441 F\n0.781560 0.781560 0.218441 F\n0.218441 0.218441 0.781559 F\n",
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],
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"density": 3.6963141748830837,
"density_atomic": 0.05946107629676664,
"volume": 151.35952055562439,
"volume_molar": 10.127870423912038,
"formula_full": "Rb2 Cr1 F6",
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"spacegroup": 225
},
{
"id": "jvasp-50792",
"created_at": "2022-09-04T14:37:08.086743Z",
"updated_at": "2022-09-04T14:37:08.086762Z",
"structure_string": "Ba2 Ca4 I12\n1.0\n0.000000 7.183653 -0.056217\n7.998706 0.000000 0.000000\n0.000000 -5.996697 -13.331781\nBa Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.661761 0.617332 0.744187 Ca\n0.338238 0.117332 0.755813 Ca\n0.661761 0.882668 0.244187 Ca\n0.338238 0.382668 0.255813 Ca\n0.922230 0.556499 0.251801 I\n0.077769 0.056498 0.248199 I\n0.536419 0.682489 0.400559 I\n0.700548 0.156064 0.406587 I\n0.299452 0.843937 0.593413 I\n0.077769 0.443502 0.748199 I\n0.922230 0.943502 0.751801 I\n0.463580 0.182489 0.099441 I\n0.536419 0.817512 0.900559 I\n0.700547 0.343937 0.906587 I\n0.463580 0.317511 0.599441 I\n0.299452 0.656064 0.093413 I\n",
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],
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"density": 4.229046713382142,
"density_atomic": 0.02341494861872304,
"volume": 768.7396753716067,
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"formula_full": "Ba2 Ca4 I12",
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"spacegroup": 14
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{
"id": "jvasp-50615",
"created_at": "2022-09-04T14:37:17.380911Z",
"updated_at": "2022-09-04T14:37:17.380920Z",
"structure_string": "Ba1 Ca2 I6\n1.0\n7.977286 -0.000003 -0.000112\n-3.988645 6.908590 0.000072\n-0.000072 0.000012 7.354651\nBa Ca I\n1 2 6\ndirect\n-0.000023 -0.000000 0.999982 Ba\n0.333326 0.666667 0.499996 Ca\n0.666659 0.333334 0.499996 Ca\n-0.000012 0.638680 0.743657 I\n0.000002 0.361306 0.256354 I\n0.361307 0.361320 0.743658 I\n0.638697 0.638694 0.256354 I\n0.361273 -0.000000 0.256364 I\n0.638674 0.000001 0.743638 I\n",
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"volume": 405.3279543188523,
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"formula_full": "Ba1 Ca2 I6",
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{
"id": "jvasp-28482",
"created_at": "2022-09-04T14:37:29.793199Z",
"updated_at": "2022-09-04T14:37:29.793216Z",
"structure_string": "Te6 Mo1 W2\n1.0\n3.572151 0.000000 0.000000\n-1.786075 3.090252 -0.139834\n0.000000 -1.110035 21.514045\nTe Mo W\n6 1 2\ndirect\n0.361943 0.723888 0.431546 Te\n0.526898 0.053797 0.929640 Te\n0.749363 0.498726 0.595365 Te\n0.583789 0.167579 0.098489 Te\n0.806449 0.612899 0.764830 Te\n0.304858 0.609717 0.262061 Te\n0.221981 0.443961 0.014001 Mo\n0.444573 0.889148 0.680093 W\n0.666742 0.333487 0.346814 W\n",
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"volume": 236.935774658389,
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"spacegroup": 160
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{
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"created_at": "2022-09-04T14:37:28.793894Z",
"updated_at": "2022-09-04T14:37:28.793917Z",
"structure_string": "Co2 Ge4 O12\n1.0\n5.227163 0.139855 1.324593\n1.520990 6.341710 0.841752\n0.236595 0.085393 6.570843\nCo Ge O\n2 4 12\ndirect\n0.750000 0.920226 0.079773 Co\n0.250001 0.079772 0.920226 Co\n0.771823 0.390411 0.197311 Ge\n0.728178 0.802687 0.609588 Ge\n0.228178 0.609588 0.802687 Ge\n0.271823 0.197311 0.390411 Ge\n0.631455 0.985142 0.820801 O\n0.868546 0.179197 0.014857 O\n0.762797 0.641796 0.051701 O\n0.737203 0.948298 0.358204 O\n0.237204 0.358204 0.948297 O\n0.568045 0.594122 0.677859 O\n-0.068044 0.322140 0.405877 O\n0.131455 0.820801 0.985142 O\n0.068045 0.677860 0.594122 O\n0.431956 0.405877 0.322139 O\n0.262798 0.051701 0.641796 O\n0.368546 0.014857 0.179198 O\n",
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{
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"created_at": "2022-09-04T14:37:07.782669Z",
"updated_at": "2022-09-04T14:37:07.782701Z",
"structure_string": "Hg2 Bi4 O12\n1.0\n5.040575 -0.000000 0.000000\n0.000000 5.040575 0.000000\n0.000000 0.000000 10.610340\nHg Bi O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.332645 Bi\n0.000000 0.000000 0.667355 Bi\n0.500000 0.500000 0.167355 Bi\n0.500000 0.500000 0.832645 Bi\n0.812453 0.187548 0.500000 O\n0.687548 0.687548 0.000000 O\n0.697662 0.697662 0.674581 O\n0.697662 0.697662 0.325419 O\n0.302339 0.302339 0.674581 O\n0.187548 0.812453 0.500000 O\n0.312453 0.312453 0.000000 O\n0.802340 0.197661 0.174581 O\n0.197661 0.802340 0.174581 O\n0.197661 0.802340 0.825419 O\n0.302339 0.302339 0.325419 O\n0.802340 0.197661 0.825419 O\n",
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],
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"volume": 269.5811135826836,
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"formula_full": "Hg2 Bi4 O12",
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"formula_anonymous": "AB2C6",
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}
]
}