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{
"id": "jvasp-113035",
"created_at": "2022-09-04T14:38:43.650839Z",
"updated_at": "2022-09-04T14:38:43.650867Z",
"structure_string": "Ca6 Fe4 Br4 O10\n1.0\n5.303862 0.000025 1.112485\n-0.000019 5.417853 -0.000021\n0.082675 0.000050 12.800695\nCa Fe Br O\n6 4 4 10\ndirect\n0.499974 -0.000013 0.000002 Ca\n0.000027 0.500022 0.000002 Ca\n0.138804 0.499997 0.722243 Ca\n0.638810 0.000002 0.722243 Ca\n0.361194 0.000003 0.277758 Ca\n0.861188 0.499998 0.277758 Ca\n0.425175 0.500004 0.149742 Fe\n0.074823 -0.000004 0.850259 Fe\n0.925189 -0.000003 0.149743 Fe\n0.574811 0.500003 0.850259 Fe\n0.695222 0.499995 0.609466 Br\n0.195204 0.000004 0.609467 Br\n0.804780 0.000005 0.390532 Br\n0.304798 0.499995 0.390532 Br\n0.499908 0.500062 -0.000000 O\n0.000089 0.999935 0.000002 O\n0.668541 0.250000 0.163006 O\n0.168516 0.749998 0.163057 O\n0.831456 0.250001 0.836994 O\n0.331483 0.750000 0.836943 O\n0.168527 0.250000 0.163036 O\n0.668530 0.750000 0.163027 O\n0.331472 0.249999 0.836964 O\n0.831467 0.749998 0.836974 O\n",
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"formula_full": "Ca6 Fe4 Br4 O10",
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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",
"nsites": 12,
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"density_atomic": 0.04950401068662268,
"volume": 242.4046018405277,
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"formula_full": "Ba3 In2 Br2 O5",
"formula_reduced": "Ba3In2Br2O5",
"formula_anonymous": "A2B2C3D5",
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"spacegroup": 139
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{
"id": "jvasp-12627",
"created_at": "2022-09-04T14:37:15.258979Z",
"updated_at": "2022-09-04T14:37:15.259016Z",
"structure_string": "Sr3 Fe2 Cl2 O5\n1.0\n3.864390 -0.000090 -0.631805\n-0.103391 3.863005 -0.631803\n0.023376 0.024014 12.276467\nSr Fe Cl O\n3 2 2 5\ndirect\n0.655793 0.655790 0.311600 Sr\n0.344209 0.344207 0.688401 Sr\n0.499998 0.499999 0.000000 Sr\n0.920663 0.920661 0.841318 Fe\n0.079338 0.079337 0.158683 Fe\n0.205079 0.205077 0.410172 Cl\n0.794924 0.794921 0.589829 Cl\n0.912275 0.412272 0.824536 O\n0.412274 0.912272 0.824536 O\n0.087728 0.587726 0.175465 O\n0.000000 0.000000 0.000000 O\n0.587728 0.087727 0.175465 O\n",
"nsites": 12,
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"elements": [
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"density": 4.758015452635203,
"density_atomic": 0.06543711152988295,
"volume": 183.38217747462767,
"volume_molar": 9.20294404689591,
"formula_full": "Sr3 Fe2 Cl2 O5",
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"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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"density_atomic": 0.06668432290672825,
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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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"density_atomic": 0.046903892700773865,
"volume": 511.684609060263,
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"formula_full": "Ba6 Fe4 Cl4 O10",
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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",
"nsites": 12,
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"volume": 231.38235413583462,
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"formula_full": "Ba3 In2 Cl2 O5",
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{
"id": "jvasp-43565",
"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",
"nsites": 27,
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"elements": [
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],
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"density_atomic": 0.09722494024385603,
"volume": 277.70652193027416,
"volume_molar": 6.194028759385696,
"formula_full": "Li3 V2 P4 H2 O16",
"formula_reduced": "Li3V2P4(HO8)2",
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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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"volume": 277.78679098236813,
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"formula_full": "Li2 Fe2 P4 H3 O16",
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{
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"created_at": "2022-09-04T14:37:43.187500Z",
"updated_at": "2022-09-04T14:37:43.187524Z",
"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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"density": 4.598214694650474,
"density_atomic": 0.050750464948427686,
"volume": 216.74678273742188,
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"formula_full": "Ba2 Cu3 Cl2 O4",
"formula_reduced": "Ba2Cu3(ClO2)2",
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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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],
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"volume": 501.9596672389305,
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"formula_full": "Cu4 As8 S6 Cl4",
"formula_reduced": "Cu2As4S3Cl2",
"formula_anonymous": "A2B2C3D4",
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"spacegroup": 11
},
{
"id": "jvasp-57528",
"created_at": "2022-09-04T14:38:32.238525Z",
"updated_at": "2022-09-04T14:38:32.238550Z",
"structure_string": "Ba6 Cu4 Cl4 O8\n1.0\n6.033761 0.000000 0.000000\n0.000000 6.604266 -0.000000\n0.000000 0.000000 10.676687\nBa Cu Cl O\n6 4 4 8\ndirect\n0.500000 0.750000 0.449530 Ba\n0.000000 0.750000 0.211363 Ba\n0.000000 0.250000 0.788637 Ba\n0.500000 0.250000 0.550470 Ba\n0.500000 0.250000 0.200396 Ba\n0.500000 0.750000 0.799604 Ba\n0.000000 0.250000 0.331567 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.750000 0.668434 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.250000 0.085186 Cl\n0.500000 0.750000 0.115838 Cl\n0.000000 0.750000 0.914814 Cl\n0.500000 0.250000 0.884162 Cl\n0.776852 0.030432 0.360494 O\n0.223147 0.469568 0.360494 O\n0.223147 0.030432 0.360494 O\n0.776852 0.969569 0.639506 O\n0.223147 0.969569 0.639506 O\n0.776852 0.469568 0.360494 O\n0.223147 0.530432 0.639506 O\n0.776852 0.530432 0.639506 O\n",
"nsites": 22,
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"density": 5.261077990888842,
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"volume": 425.45063054089496,
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"formula_full": "Ba6 Cu4 Cl4 O8",
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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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"density": 4.807409821440315,
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"volume": 351.94320303092246,
"volume_molar": 9.633870491715788,
"formula_full": "Sr6 Fe4 Cl4 O8",
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}
]
}