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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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"formula_full": "Ba6 Fe4 Br4 O10",
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{
"id": "jvasp-56626",
"created_at": "2022-09-04T14:36:34.917717Z",
"updated_at": "2022-09-04T14:36:34.917745Z",
"structure_string": "Ca3 Fe2 Cl2 O5\n1.0\n3.774124 0.000000 -0.610271\n-0.098680 3.772833 -0.610271\n-0.027619 -0.028351 11.804551\nCa Fe Cl O\n3 2 2 5\ndirect\n0.346959 0.346960 0.693920 Ca\n0.653039 0.653040 0.306080 Ca\n0.499999 0.500000 0.000000 Ca\n0.081827 0.081827 0.163653 Fe\n0.918172 0.918172 0.836347 Fe\n0.203711 0.203711 0.407422 Cl\n0.796288 0.796289 0.592578 Cl\n0.410351 0.910351 0.820703 O\n0.910350 0.410351 0.820703 O\n0.589648 0.089648 0.179297 O\n0.089648 0.589648 0.179297 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
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"density_atomic": 0.07144726192460671,
"volume": 167.95605145320698,
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"formula_full": "Ca3 Fe2 Cl2 O5",
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"formula_anonymous": "A2B2C3D5",
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{
"id": "jvasp-57386",
"created_at": "2022-09-04T14:38:15.523406Z",
"updated_at": "2022-09-04T14:38:15.523426Z",
"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",
"nsites": 24,
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"elements": [
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],
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"density": 4.378308280055002,
"density_atomic": 0.046903892700773865,
"volume": 511.684609060263,
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"formula_full": "Ba6 Fe4 Cl4 O10",
"formula_reduced": "Ba3Fe2Cl2O5",
"formula_anonymous": "A2B2C3D5",
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},
{
"id": "jvasp-12608",
"created_at": "2022-09-04T14:37:06.353791Z",
"updated_at": "2022-09-04T14:37:06.353810Z",
"structure_string": "Sr3 Co2 Cl2 O5\n1.0\n3.814800 -0.000000 -0.613805\n-0.098761 3.813521 -0.613805\n0.031826 0.032661 12.359198\nSr Co Cl O\n3 2 2 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.154866 0.154867 0.309734 Sr\n0.845134 0.845132 0.690267 Sr\n0.423332 0.423332 0.846664 Co\n0.576668 0.576669 0.153338 Co\n0.295204 0.295202 0.590405 Cl\n0.704799 0.704796 0.409596 Cl\n0.500000 0.500001 0.000000 O\n0.413431 0.913430 0.826860 O\n0.913431 0.413429 0.826860 O\n0.086570 0.586569 0.173141 O\n0.586570 0.086571 0.173141 O\n",
"nsites": 12,
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{
"id": "jvasp-34536",
"created_at": "2022-09-04T14:37:09.011168Z",
"updated_at": "2022-09-04T14:37:09.011197Z",
"structure_string": "Ba3 In2 Br2 O5\n1.0\n4.254682 -0.000000 -0.690837\n-0.112172 4.253203 -0.690837\n-0.007959 -0.008172 13.398115\nBa In Br O\n3 2 2 5\ndirect\n0.655364 0.655364 0.310728 Ba\n0.344635 0.344636 0.689271 Ba\n0.500000 0.500000 -0.000000 Ba\n0.920266 0.920265 0.840530 In\n0.079734 0.079734 0.159470 In\n0.794552 0.794552 0.589104 Br\n0.205448 0.205448 0.410896 Br\n0.909841 0.409841 0.819683 O\n0.590158 0.090159 0.180316 O\n0.409841 0.909841 0.819683 O\n0.090159 0.590158 0.180316 O\n0.000000 0.000000 0.000000 O\n",
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"volume": 242.4046018405277,
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"formula_full": "Ba3 In2 Br2 O5",
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"formula_anonymous": "A2B2C3D5",
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},
{
"id": "jvasp-57546",
"created_at": "2022-09-04T14:36:49.043477Z",
"updated_at": "2022-09-04T14:36:49.043499Z",
"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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"volume": 231.38235413583462,
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"formula_full": "Ba3 In2 Cl2 O5",
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{
"id": "jvasp-112769",
"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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"formula_full": "Li2 Fe2 P4 H3 O16",
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{
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"created_at": "2022-09-04T14:36:05.335332Z",
"updated_at": "2022-09-04T14:36:05.335358Z",
"structure_string": "Li3 V2 P4 H2 O16\n1.0\n4.845402 -0.008293 -0.009861\n1.893135 7.216016 -0.030518\n0.058206 0.043004 7.938686\nLi V P H O\n3 2 4 2 16\ndirect\n0.385509 0.155367 0.867038 Li\n0.607273 0.842388 0.131588 Li\n0.897055 0.647118 0.627867 Li\n0.493317 0.006984 0.501545 V\n0.002657 0.496606 0.003295 V\n0.634501 0.239818 0.160108 P\n0.869265 0.265518 0.654031 P\n0.130873 0.738150 0.345670 P\n0.371217 0.763920 0.845919 P\n0.466805 0.510423 0.491001 H\n0.974319 0.012111 0.011489 H\n0.651670 0.145392 0.680398 O\n0.848548 0.358453 0.172518 O\n0.741111 0.446362 0.563700 O\n0.623754 0.651756 0.953795 O\n0.485909 0.808134 0.673077 O\n0.762403 0.052760 0.061248 O\n0.350161 0.855114 0.321781 O\n0.149797 0.647091 0.825185 O\n0.543526 0.184338 0.332202 O\n0.378949 0.338110 0.049370 O\n0.254104 0.557898 0.447336 O\n0.987348 0.307802 0.827224 O\n0.020998 0.690322 0.174435 O\n0.127168 0.142515 0.555168 O\n0.251777 0.945296 0.943079 O\n0.874423 0.845558 0.452903 O\n",
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{
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"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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{
"id": "jvasp-29495",
"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",
"nsites": 22,
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"elements": [
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],
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"density": 3.929239773280671,
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"volume": 501.9596672389305,
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"formula_full": "Cu4 As8 S6 Cl4",
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},
{
"id": "jvasp-56267",
"created_at": "2022-09-04T14:37:40.190070Z",
"updated_at": "2022-09-04T14:37:40.190080Z",
"structure_string": "Ca3 Zn2 Cu2 P4\n1.0\n2.025100 -3.507576 -0.000000\n2.025100 3.507576 0.000000\n0.000000 -0.000000 14.622553\nCa Zn Cu P\n3 2 2 4\ndirect\n0.000000 0.000000 0.732655 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.267345 Ca\n0.333333 0.666667 0.436779 Zn\n0.666667 0.333333 0.563221 Zn\n0.333333 0.666667 0.865112 Cu\n0.666667 0.333333 0.134888 Cu\n0.333333 0.666667 0.133735 P\n0.666667 0.333333 0.866265 P\n0.333333 0.666667 0.611801 P\n0.666667 0.333333 0.388198 P\n",
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{
"id": "jvasp-121957",
"created_at": "2022-09-04T14:38:50.242663Z",
"updated_at": "2022-09-04T14:38:50.242696Z",
"structure_string": "Sr6 Fe4 Cl4 O8\n1.0\n5.419472 -0.000128 1.374225\n0.000116 5.591047 0.000064\n-0.057707 -0.000130 11.600454\nSr Fe Cl O\n6 4 4 8\ndirect\n0.499999 0.500000 0.000001 Sr\n-0.000000 0.000000 0.000001 Sr\n0.151417 0.000000 0.697150 Sr\n0.651417 0.500000 0.697150 Sr\n0.348583 0.500000 0.302849 Sr\n0.848582 -0.000000 0.302849 Sr\n0.430710 -0.000000 0.138617 Fe\n0.069289 0.500000 0.861381 Fe\n0.930711 0.500000 0.138618 Fe\n0.569288 -0.000001 0.861383 Fe\n0.703710 1.000000 0.592577 Cl\n0.203710 0.500000 0.592576 Cl\n0.296290 -0.000000 0.407422 Cl\n0.796290 0.500000 0.407423 Cl\n0.173744 0.249998 0.152527 O\n0.826257 0.249999 0.847473 O\n0.326254 0.749996 0.847472 O\n0.326254 0.250004 0.847472 O\n0.826257 0.750001 0.847473 O\n0.673744 0.250003 0.152527 O\n0.173744 0.750003 0.152527 O\n0.673745 0.749997 0.152527 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 351.94320303092246,
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"formula_full": "Sr6 Fe4 Cl4 O8",
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}
]
}