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{
"id": "jvasp-57693",
"created_at": "2022-09-04T14:37:18.776972Z",
"updated_at": "2022-09-04T14:37:18.777002Z",
"structure_string": "Ba6 Al10\n1.0\n3.042641 -5.270009 -0.000000\n3.042641 5.270009 0.000000\n-0.000000 0.000000 14.736507\nBa Al\n6 10\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.125191 Ba\n0.666667 0.333333 0.625191 Ba\n0.666667 0.333333 0.874809 Ba\n0.333333 0.666667 0.374809 Ba\n0.846002 0.153998 0.250000 Al\n0.153998 0.307997 0.750000 Al\n0.692003 0.846002 0.750000 Al\n0.307997 0.153998 0.250000 Al\n0.846002 0.692003 0.250000 Al\n0.153998 0.846002 0.750000 Al\n0.333333 0.666667 0.885730 Al\n0.666667 0.333333 0.385730 Al\n0.666667 0.333333 0.114270 Al\n0.333333 0.666667 0.614270 Al\n",
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"structure_string": "Fe2 Ni2 P4 O16\n1.0\n0.000000 4.732915 -0.021332\n5.735550 0.000000 0.000000\n0.000000 0.010993 -9.692121\nFe Ni P O\n2 2 4 16\ndirect\n0.061780 0.750000 0.271287 Fe\n0.938219 0.250000 0.728713 Fe\n0.567523 0.250000 0.224003 Ni\n0.432476 0.750000 0.775996 Ni\n0.615676 0.750000 0.085208 P\n0.107827 0.250000 0.406090 P\n0.892171 0.750000 0.593909 P\n0.384322 0.250000 0.914792 P\n0.232780 0.040760 0.839452 O\n0.232780 0.459240 0.839452 O\n0.738366 0.539587 0.666841 O\n0.738366 0.960413 0.666841 O\n0.212125 0.750000 0.614389 O\n0.162615 0.250000 0.561967 O\n0.837383 0.750000 0.438032 O\n0.767218 0.540761 0.160548 O\n0.261633 0.460413 0.333158 O\n0.261633 0.039587 0.333158 O\n0.702272 0.250000 0.887607 O\n0.767218 0.959240 0.160548 O\n0.297726 0.750000 0.112393 O\n0.322004 0.250000 0.069458 O\n0.787873 0.250000 0.385610 O\n0.677995 0.750000 0.930541 O\n",
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{
"id": "jvasp-16861",
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"updated_at": "2022-09-04T14:38:00.458880Z",
"structure_string": "Pr1 Al2 Si2\n1.0\n2.129258 -3.687983 -0.000000\n2.129258 3.687983 0.000000\n0.000000 0.000000 6.905940\nPr Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.666667 0.333334 0.359138 Al\n0.333334 0.666667 0.640862 Al\n0.666667 0.333334 0.728898 Si\n0.333334 0.666667 0.271102 Si\n",
"nsites": 5,
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{
"id": "jvasp-43576",
"created_at": "2022-09-04T14:36:16.934574Z",
"updated_at": "2022-09-04T14:36:16.934599Z",
"structure_string": "Li2 Fe3 F8\n1.0\n5.181737 -0.129968 0.195482\n-2.694363 5.216424 -0.072880\n0.156867 -1.925444 5.393432\nLi Fe F\n2 3 8\ndirect\n0.588160 0.095792 0.756338 Li\n0.411841 0.904207 0.243661 Li\n0.000000 0.000000 0.000000 Fe\n0.720259 0.522337 0.385526 Fe\n0.279742 0.477662 0.614473 Fe\n0.458502 0.221170 0.068588 F\n0.468690 0.224480 0.548993 F\n0.038822 0.724006 0.685511 F\n0.005606 0.765747 0.190839 F\n0.994396 0.234252 0.809161 F\n0.961179 0.275993 0.314488 F\n0.531311 0.775519 0.451006 F\n0.541499 0.778829 0.931411 F\n",
"nsites": 13,
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"volume": 144.02505190306726,
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{
"id": "jvasp-19109",
"created_at": "2022-09-04T14:37:04.944897Z",
"updated_at": "2022-09-04T14:37:04.944920Z",
"structure_string": "Ba2 Ga8 S14\n1.0\n5.967420 0.000000 0.000000\n0.000000 6.261993 0.000000\n0.000000 0.000000 14.812603\nBa Ga S\n2 8 14\ndirect\n0.450857 0.665977 0.500000 Ba\n0.950857 0.334022 0.000000 Ba\n0.340410 0.828134 0.880245 Ga\n0.840410 0.171866 0.619755 Ga\n0.840410 0.171866 0.380245 Ga\n0.340410 0.828134 0.119755 Ga\n0.356803 0.312210 0.751462 Ga\n0.856803 0.687790 0.748538 Ga\n0.856803 0.687790 0.251462 Ga\n0.356803 0.312210 0.248538 Ga\n0.958293 0.369252 0.500000 S\n0.458293 0.630748 0.000000 S\n0.949628 0.824159 0.612791 S\n0.449628 0.175841 0.887208 S\n0.956938 0.809032 0.114236 S\n0.456938 0.190968 0.385764 S\n0.461852 0.673259 0.744564 S\n0.956938 0.809032 0.885764 S\n0.961852 0.326741 0.244564 S\n0.461852 0.673259 0.255436 S\n0.449628 0.175841 0.112791 S\n0.961852 0.326741 0.755436 S\n0.456938 0.190968 0.614236 S\n0.949628 0.824159 0.387209 S\n",
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"volume": 553.5164937436923,
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{
"id": "jvasp-116015",
"created_at": "2022-09-04T14:38:40.548179Z",
"updated_at": "2022-09-04T14:38:40.548194Z",
"structure_string": "Li1 Mn1 F1\n1.0\n2.414471 -0.000000 -0.000000\n0.000000 2.414471 -0.000000\n-0.000000 -0.000000 5.992842\nLi Mn F\n1 1 1\ndirect\n0.000000 0.000000 0.591596 Li\n0.000000 0.000000 0.003321 Mn\n0.000000 0.000000 0.314542 F\n",
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"spacegroup": 99
},
{
"id": "jvasp-69055",
"created_at": "2022-09-04T14:36:08.661394Z",
"updated_at": "2022-09-04T14:36:08.661413Z",
"structure_string": "K1 Ba2 Si1\n1.0\n0.000000 4.195120 4.195120\n4.195120 0.000000 4.195120\n4.195120 4.195120 -0.000000\nK Ba Si\n1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Si\n",
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{
"id": "jvasp-86530",
"created_at": "2022-09-04T14:36:16.510567Z",
"updated_at": "2022-09-04T14:36:16.510588Z",
"structure_string": "Nb1 Fe1 F6\n1.0\n4.703647 0.077814 3.144337\n1.720540 4.378365 3.144336\n0.112180 0.077814 5.656727\nNb Fe F\n1 1 6\ndirect\n0.500000 0.500000 0.500001 Nb\n0.000000 0.000000 0.000000 Fe\n0.373554 0.130097 0.748716 F\n0.748715 0.373553 0.130098 F\n0.130098 0.748715 0.373554 F\n0.626447 0.869902 0.251286 F\n0.251286 0.626446 0.869903 F\n0.869903 0.251284 0.626448 F\n",
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{
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"created_at": "2022-09-04T14:36:20.859330Z",
"updated_at": "2022-09-04T14:36:20.859360Z",
"structure_string": "Ca10 Sb6\n1.0\n9.031500 0.000000 0.000000\n-4.515751 7.821509 -0.000000\n0.000000 -0.000000 6.917966\nCa Sb\n10 6\ndirect\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.500000 Ca\n0.666667 0.333333 0.000000 Ca\n0.333333 0.666667 0.500000 Ca\n0.252222 -0.000000 0.250000 Ca\n0.252222 0.252222 0.750000 Ca\n0.000000 0.747778 0.750000 Ca\n0.000000 0.252222 0.250000 Ca\n0.747778 0.747778 0.250000 Ca\n0.747778 -0.000000 0.750000 Ca\n0.611531 -0.000000 0.250000 Sb\n0.611531 0.611531 0.750000 Sb\n0.000000 0.388469 0.750000 Sb\n0.000000 0.611531 0.250000 Sb\n0.388469 0.388469 0.250000 Sb\n0.388469 -0.000000 0.750000 Sb\n",
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{
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"created_at": "2022-09-04T14:38:03.095073Z",
"updated_at": "2022-09-04T14:38:03.095098Z",
"structure_string": "Lu2 Cl6\n1.0\n8.964866 0.000000 -0.000000\n-4.482434 7.763803 -0.000000\n-0.000000 0.000000 3.491811\nLu Cl\n2 6\ndirect\n0.666668 0.333334 0.249999 Lu\n0.333334 0.666667 0.750000 Lu\n0.790939 0.209062 0.750000 Cl\n0.418127 0.209062 0.750000 Cl\n0.790939 0.581874 0.750000 Cl\n0.209063 0.790938 0.249999 Cl\n0.581876 0.790938 0.249999 Cl\n0.209064 0.418128 0.249999 Cl\n",
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{
"id": "jvasp-22517",
"created_at": "2022-09-04T14:35:52.928620Z",
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"structure_string": "Ga4 S4\n1.0\n3.623857 -0.000000 -0.000000\n-1.811929 3.138353 0.000000\n0.000000 0.000000 15.462802\nGa S\n4 4\ndirect\n0.000000 0.000000 0.170579 Ga\n0.000000 0.000000 0.670579 Ga\n0.000000 0.000000 0.329421 Ga\n0.000000 0.000000 0.829421 Ga\n0.666667 0.333333 0.100576 S\n0.333333 0.666666 0.600576 S\n0.666667 0.333333 0.399424 S\n0.333333 0.666666 0.899424 S\n",
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{
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"created_at": "2022-09-04T14:36:31.440624Z",
"updated_at": "2022-09-04T14:36:31.440651Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.024906 -0.000000 0.000000\n-0.000000 5.368940 0.000000\n0.000000 0.000000 7.612507\nLi Mn F\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.966418 0.078023 0.250000 Mn\n0.466418 0.421977 0.750000 Mn\n0.533583 0.578023 0.250000 Mn\n0.033582 0.921977 0.750000 Mn\n0.810274 0.808501 0.074285 F\n0.310274 0.691499 0.574286 F\n0.310274 0.691499 0.925715 F\n0.855942 0.561734 0.750000 F\n0.144059 0.438266 0.250000 F\n0.189727 0.191499 0.925715 F\n0.689727 0.308501 0.074285 F\n0.189727 0.191499 0.574286 F\n0.810274 0.808501 0.425715 F\n0.644059 0.061734 0.750000 F\n0.689727 0.308501 0.425715 F\n0.355942 0.938266 0.250000 F\n",
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"formula_full": "Li4 Mn4 F12",
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"spacegroup": 62
}
]
}