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{
"id": "jvasp-57386",
"created_at": "2022-09-04T14:38:15.523406Z",
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"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n8.228080 0.000000 -2.909064\n-4.114041 7.125726 -2.909064\n-0.000000 -0.000000 8.727196\nBa Fe Cl O\n6 4 4 10\ndirect\n0.250000 0.652866 0.402866 Ba\n0.402865 0.250000 0.652866 Ba\n0.847135 0.097135 0.750001 Ba\n0.750000 0.847135 0.097136 Ba\n0.652865 0.402865 0.250001 Ba\n0.097135 0.750000 0.847136 Ba\n0.186594 0.186594 0.186594 Fe\n0.313406 0.500000 0.000001 Fe\n0.500000 -0.000000 0.313407 Fe\n0.000000 0.313406 0.500000 Fe\n0.885390 0.500000 0.000001 Cl\n0.500000 0.000000 0.885391 Cl\n0.000000 0.885391 0.500001 Cl\n0.614610 0.614610 0.614611 Cl\n0.500000 0.000000 0.523589 O\n0.250000 0.388998 0.138999 O\n0.388998 0.138998 0.250000 O\n0.000000 0.523588 0.500001 O\n0.750000 0.111002 0.361002 O\n0.523588 0.500000 0.000001 O\n0.138998 0.250000 0.388999 O\n0.976412 0.976412 0.976414 O\n0.111002 0.361002 0.750001 O\n0.361002 0.750000 0.111003 O\n",
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{
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"structure_string": "Ba3 In2 O5 F2\n1.0\n4.156810 0.000000 -0.749624\n-0.135184 4.154611 -0.749624\n0.002761 0.002851 11.915281\nBa In O F\n3 2 5 2\ndirect\n0.500001 0.500000 0.000000 Ba\n0.676902 0.676901 0.353804 Ba\n0.323099 0.323098 0.646196 Ba\n0.908851 0.908850 0.817700 In\n0.091150 0.091150 0.182301 In\n0.103741 0.603741 0.207482 O\n0.603741 0.103741 0.207482 O\n0.000000 0.000000 0.000000 O\n0.896260 0.396259 0.792519 O\n0.396260 0.896259 0.792519 O\n0.205236 0.205235 0.410470 F\n0.794765 0.794764 0.589530 F\n",
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{
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"created_at": "2022-09-04T14:36:49.043477Z",
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"structure_string": "Ba3 In2 Cl2 O5\n1.0\n4.224191 0.000000 -0.707626\n-0.118540 4.222528 -0.707626\n0.001614 0.001660 12.971659\nBa In Cl O\n3 2 2 5\ndirect\n0.661914 0.661914 0.323826 Ba\n0.500000 0.500000 -0.000000 Ba\n0.338085 0.338086 0.676173 Ba\n0.917350 0.917351 0.834702 In\n0.082649 0.082649 0.165297 In\n0.205993 0.205993 0.411986 Cl\n0.794006 0.794007 0.588014 Cl\n0.094015 0.594016 0.188032 O\n0.405984 0.905985 0.811968 O\n0.905984 0.405985 0.811968 O\n0.000000 0.000000 0.000000 O\n0.594015 0.094015 0.188032 O\n",
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{
"id": "jvasp-57383",
"created_at": "2022-09-04T14:36:35.792669Z",
"updated_at": "2022-09-04T14:36:35.792687Z",
"structure_string": "Ba6 Fe4 Br4 O10\n1.0\n8.302818 0.000000 -2.935489\n-4.151409 7.190452 -2.935489\n-0.000000 -0.000000 8.806469\nBa Fe Br O\n6 4 4 10\ndirect\n0.651249 0.401249 0.250000 Ba\n0.250000 0.651249 0.401249 Ba\n0.848751 0.098751 0.750000 Ba\n0.401249 0.250000 0.651249 Ba\n0.098751 0.750000 0.848751 Ba\n0.750000 0.848751 0.098751 Ba\n-0.000000 0.312545 0.500000 Fe\n0.187455 0.187455 0.187455 Fe\n0.500000 1.000000 0.312545 Fe\n0.312545 0.500000 1.000000 Fe\n0.500000 0.000000 0.881401 Br\n0.881401 0.500000 -0.000000 Br\n0.618599 0.618599 0.618599 Br\n1.000000 0.881400 0.500000 Br\n0.979048 0.979048 0.979048 O\n0.111874 0.361874 0.750000 O\n1.000000 0.520952 0.500000 O\n0.750000 0.111874 0.361874 O\n0.520952 0.500000 -0.000000 O\n0.138126 0.250000 0.388126 O\n0.250000 0.388126 0.138126 O\n0.388126 0.138126 0.250000 O\n0.361874 0.750000 0.111874 O\n0.500000 0.000000 0.520952 O\n",
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{
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"created_at": "2022-09-04T14:38:44.932045Z",
"updated_at": "2022-09-04T14:38:44.932069Z",
"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n8.217774 0.007783 -2.914144\n-4.117529 7.118985 -2.896014\n0.008255 -0.007803 8.718871\nBa Fe Cl O\n6 4 4 10\ndirect\n0.402349 0.250001 0.652349 Ba\n0.652348 0.402332 0.250005 Ba\n0.749988 0.847642 0.097646 Ba\n0.097665 0.750013 0.847670 Ba\n0.249998 0.652357 0.402357 Ba\n0.847660 0.097659 0.750005 Ba\n0.314007 0.499994 0.000003 Fe\n0.500005 0.000003 0.314005 Fe\n0.185992 0.185997 0.185998 Fe\n0.000006 0.314009 0.500002 Fe\n0.000006 0.885551 0.499992 Cl\n0.885553 0.500011 0.000005 Cl\n0.499994 -0.000015 0.885534 Cl\n0.614440 0.614452 0.614451 Cl\n0.524121 0.499980 0.000005 O\n0.500012 0.000020 0.524137 O\n-0.000003 0.524136 0.500019 O\n0.975871 0.975867 0.975871 O\n0.138299 0.250019 0.388295 O\n0.249969 0.388276 0.138275 O\n0.361729 0.750000 0.111710 O\n0.388266 0.138269 0.249976 O\n0.750000 0.111726 0.361699 O\n0.111722 0.361707 0.749996 O\n",
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{
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"created_at": "2022-09-04T14:37:32.380872Z",
"updated_at": "2022-09-04T14:37:32.380901Z",
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{
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"created_at": "2022-09-04T14:38:42.296104Z",
"updated_at": "2022-09-04T14:38:42.296133Z",
"structure_string": "Li2 Fe2 P4 H3 O16\n1.0\n4.798979 -0.018903 -1.143089\n0.262958 7.983408 -0.070326\n0.050736 -0.023833 7.237605\nLi Fe P H O\n2 2 4 3 16\ndirect\n0.360981 0.850538 0.828084 Li\n0.628958 0.149550 0.173478 Li\n0.498308 0.501767 0.001640 Fe\n-0.001690 0.997479 0.496558 Fe\n0.120774 0.341036 0.265086 P\n0.371383 0.849193 0.236623 P\n0.626663 0.152799 0.754314 P\n0.875078 0.659289 0.735654 P\n0.963893 0.014926 0.985112 H\n0.330303 0.396523 0.571029 H\n0.661046 0.604368 0.430182 H\n0.652973 0.682575 0.854460 O\n0.845583 0.165085 0.629941 O\n0.761645 0.554274 0.554543 O\n0.610998 0.962703 0.332625 O\n0.481427 0.668076 0.216783 O\n0.770214 0.079430 0.955175 O\n0.345220 0.319306 0.148177 O\n0.158488 0.834574 0.369487 O\n0.516345 0.330117 0.784627 O\n0.392564 0.034856 0.668349 O\n0.229224 0.446170 0.446934 O\n0.861819 0.429231 0.147968 O\n0.134531 0.569895 0.851242 O\n0.958565 0.836395 0.680983 O\n0.232137 0.924802 0.044771 O\n0.038751 0.163085 0.318165 O\n",
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"structure_string": "Ba2 Cu3 Cl2 O4\n1.0\n5.214774 0.000000 -1.934844\n-0.717887 5.165124 -1.934844\n0.014685 0.016867 8.034408\nBa Cu Cl O\n2 3 2 4\ndirect\n0.640449 0.640449 0.280900 Ba\n0.359550 0.359550 0.719101 Ba\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.000000 Cu\n0.500000 -0.000000 0.000000 Cu\n0.750000 0.250000 0.500001 Cl\n0.250000 0.750000 0.500000 Cl\n0.756153 0.243846 0.000000 O\n0.756152 0.756153 0.000000 O\n0.243846 0.756153 0.000000 O\n0.243846 0.243846 0.000000 O\n",
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"created_at": "2022-09-04T14:37:53.410792Z",
"updated_at": "2022-09-04T14:37:53.410813Z",
"structure_string": "Cu4 As8 S6 Cl4\n1.0\n6.075829 0.000000 -1.380195\n0.000000 7.012626 0.000000\n0.022249 0.000000 11.775958\nCu As S Cl\n4 8 6 4\ndirect\n0.442296 0.971442 0.812021 Cu\n0.557705 0.028558 0.187978 Cu\n0.442296 0.528558 0.812021 Cu\n0.557705 0.471442 0.187978 Cu\n0.735203 0.068782 0.604641 As\n0.988232 0.250000 0.899480 As\n0.735203 0.431218 0.604641 As\n0.076387 0.250000 0.590949 As\n0.923613 0.750000 0.409050 As\n0.264797 0.568782 0.395358 As\n0.011768 0.750000 0.100520 As\n0.264797 0.931218 0.395358 As\n0.197396 0.003152 0.199956 S\n0.802605 0.503152 0.800044 S\n0.197396 0.496849 0.199956 S\n0.257080 0.250000 0.785406 S\n0.742920 0.750000 0.214594 S\n0.802605 -0.003152 0.800044 S\n0.386764 0.750000 0.949012 Cl\n0.290152 0.750000 0.645145 Cl\n0.613236 0.250000 0.050988 Cl\n0.709848 0.250000 0.354855 Cl\n",
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"created_at": "2022-09-04T14:37:13.390568Z",
"updated_at": "2022-09-04T14:37:13.390593Z",
"structure_string": "Li6 V4 O8 F4\n1.0\n0.000000 5.065553 0.103924\n5.753232 0.000000 0.000000\n0.000000 -0.195090 -7.244414\nLi V O F\n6 4 8 4\ndirect\n0.310600 0.998309 0.373625 Li\n0.689399 0.001690 0.626375 Li\n0.848956 0.750000 0.362310 Li\n0.310600 0.501690 0.373625 Li\n0.689399 0.498310 0.626375 Li\n0.151044 0.250000 0.637690 Li\n0.000000 0.000000 0.000000 V\n0.488080 0.750000 0.988064 V\n0.000000 0.500000 0.000000 V\n0.511919 0.250000 0.011936 V\n0.185999 0.250000 0.147336 O\n0.826451 0.250000 0.849032 O\n0.675187 0.507578 0.143262 O\n0.324812 0.492422 0.856738 O\n0.324812 0.007578 0.856738 O\n0.814000 0.750000 0.852664 O\n0.675187 0.992421 0.143262 O\n0.173548 0.750000 0.150968 O\n-0.000000 0.500000 0.500000 F\n-0.000000 0.000000 0.500000 F\n0.524337 0.750000 0.484654 F\n0.475662 0.250000 0.515346 F\n",
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"structure_string": "Te4 H4 O6 F8\n1.0\n10.612514 0.025370 5.321965\n9.691711 4.307797 0.901267\n0.006706 -0.031188 6.223231\nTe H O F\n4 4 6 8\ndirect\n0.692235 0.410027 0.082759 Te\n0.814978 0.082758 0.410026 Te\n0.839973 0.557764 0.435022 Te\n0.167241 0.435022 0.557764 Te\n0.437965 0.761113 0.806788 H\n0.994133 0.806788 0.761113 H\n0.488886 0.812036 0.255867 H\n0.443212 0.255866 0.812035 H\n0.526875 0.207421 0.604536 O\n0.661166 0.604537 0.207422 O\n0.042578 0.723125 0.588833 O\n0.645463 0.588833 0.723125 O\n0.537109 0.462891 0.462890 O\n0.787109 0.712891 0.712890 O\n0.565148 0.355088 0.847971 F\n0.231793 0.847972 0.355088 F\n0.894911 0.684852 0.018207 F\n0.402028 0.018206 0.684851 F\n0.211029 0.153191 0.359113 F\n0.276667 0.359114 0.153191 F\n0.096810 0.038970 0.973332 F\n0.890885 0.973334 0.038971 F\n",
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"H",
"O",
"F"
],
"chemical_system": "F-H-O-Te",
"density": 4.497239293085934,
"density_atomic": 0.0781498102813162,
"volume": 281.51060022803006,
"volume_molar": 7.705893000024023,
"formula_full": "Te4 H4 O6 F8",
"formula_reduced": "Te2H2O3F4",
"formula_anonymous": "A2B2C3D4",
"energy_above_hull": 1.35116156030303,
"spacegroup": 43
}
]
}