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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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{
"id": "jvasp-116806",
"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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"formula_full": "Ba6 Fe4 Cl4 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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"volume": 167.95605145320698,
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"formula_full": "Ca3 Fe2 Cl2 O5",
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{
"id": "jvasp-58079",
"created_at": "2022-09-04T14:37:32.380872Z",
"updated_at": "2022-09-04T14:37:32.380901Z",
"structure_string": "Sr3 Cr2 S2 O5\n1.0\n3.957338 0.000000 0.000000\n0.000000 3.957338 -0.000000\n-1.978669 -1.978669 11.164670\nSr Cr S O\n3 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.665931 0.665931 0.331861 Sr\n0.334069 0.334069 0.668139 Sr\n0.085021 0.085021 0.170042 Cr\n0.914979 0.914979 0.829958 Cr\n0.193468 0.193468 0.386937 S\n0.806532 0.806532 0.613063 S\n0.084775 0.584775 0.169550 O\n0.584775 0.084775 0.169550 O\n0.915225 0.415225 0.830450 O\n0.415225 0.915225 0.830450 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Sr3 Cr2 S2 O5",
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{
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"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",
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"density_atomic": 0.06668432290672825,
"volume": 179.95234077407474,
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"formula_full": "Sr3 Co2 Cl2 O5",
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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-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": "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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"formula_full": "Ba2 Cu3 Cl2 O4",
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{
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"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",
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{
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"created_at": "2022-09-04T14:38:50.868723Z",
"updated_at": "2022-09-04T14:38:50.868741Z",
"structure_string": "Th2 Al4 Si2 Au3\n1.0\n12.078642 -0.009338 0.000000\n-11.307841 4.245753 0.000000\n-0.000000 -0.000000 4.290087\nTh Al Si Au\n2 4 2 3\ndirect\n0.821732 0.178266 -0.000000 Th\n0.178266 0.821732 -0.000000 Th\n0.562895 0.437104 -0.000000 Al\n0.437104 0.562895 -0.000000 Al\n0.937567 0.062432 0.500000 Al\n0.062432 0.937567 0.500000 Al\n0.726566 0.273433 0.500000 Si\n0.273433 0.726566 0.500000 Si\n0.622817 0.377181 0.500000 Au\n0.377181 0.622817 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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{
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"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",
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}