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{
"id": "jvasp-122041",
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"updated_at": "2022-09-04T14:38:54.916371Z",
"structure_string": "Sr10 Pb6 F2\n1.0\n7.832722 -0.020163 -6.296613\n-1.810727 7.620578 -6.296613\n0.015976 0.020163 10.049807\nSr Pb F\n10 6 2\ndirect\n0.500000 0.500000 0.000000 Sr\n0.311699 0.491340 0.500000 Sr\n0.811699 0.311699 0.820360 Sr\n0.491339 0.991340 0.179642 Sr\n0.688301 0.508661 0.500001 Sr\n0.991339 0.811699 0.500001 Sr\n0.188301 0.688302 0.179641 Sr\n0.508661 0.008660 0.820360 Sr\n0.000000 0.000000 0.000000 Sr\n0.008661 0.188301 0.500000 Sr\n0.250000 0.250000 0.000000 Pb\n0.750000 0.750001 0.000001 Pb\n0.871713 0.371713 0.243427 Pb\n0.128287 0.628287 0.756576 Pb\n0.371713 0.128287 0.500000 Pb\n0.628287 0.871713 0.500001 Pb\n0.250000 0.750000 0.500001 F\n0.750000 0.250000 0.500001 F\n",
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{
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"structure_string": "Ti10 Sn6 Au2\n1.0\n8.308985 -0.000000 0.000000\n-4.154492 7.195793 0.000000\n-0.000000 -0.000000 5.628769\nTi Sn Au\n10 6 2\ndirect\n0.284074 0.000000 0.750000 Ti\n0.333334 0.666666 -0.000000 Ti\n0.666667 0.333333 0.500000 Ti\n0.333334 0.666666 0.500000 Ti\n0.284074 0.284074 0.250000 Ti\n0.666667 0.333333 -0.000000 Ti\n0.000000 0.715926 0.250000 Ti\n0.000000 0.284074 0.750000 Ti\n0.715927 0.000000 0.250000 Ti\n0.715927 0.715926 0.750000 Ti\n0.620068 0.000000 0.750000 Sn\n0.379933 0.000000 0.250000 Sn\n0.000000 0.620067 0.750000 Sn\n0.000000 0.379932 0.250000 Sn\n0.379933 0.379932 0.750000 Sn\n0.620068 0.620067 0.250000 Sn\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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{
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"created_at": "2022-09-04T14:38:54.919835Z",
"updated_at": "2022-09-04T14:38:54.919851Z",
"structure_string": "Rb4 Mo2 O4 F8\n1.0\n7.654376 0.019840 0.000000\n-5.340053 5.483950 0.000000\n-0.000000 -0.000000 7.070162\nRb Mo O F\n4 2 4 8\ndirect\n0.773750 0.226250 0.498033 Rb\n0.226251 0.773750 0.998033 Rb\n0.545926 0.454074 0.005738 Rb\n0.454075 0.545926 0.505738 Rb\n0.883638 0.116362 0.982921 Mo\n0.116363 0.883638 0.482922 Mo\n0.344927 0.105050 0.329041 O\n0.655074 0.894950 0.829040 O\n0.894951 0.655073 0.329041 O\n0.105050 0.344927 0.829040 O\n0.981691 0.018309 0.523740 F\n0.745870 0.254131 0.026989 F\n0.254131 0.745869 0.526989 F\n0.105876 0.344553 0.205249 F\n0.894125 0.655447 0.705249 F\n0.344553 0.105876 0.705249 F\n0.655448 0.894124 0.205249 F\n0.018309 0.981691 0.023740 F\n",
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{
"id": "jvasp-122032",
"created_at": "2022-09-04T14:38:54.812887Z",
"updated_at": "2022-09-04T14:38:54.812912Z",
"structure_string": "Pd6 Cl12\n1.0\n4.776606 -0.312408 0.468250\n1.245283 9.707716 0.904892\n0.051339 -0.218193 9.085076\nPd Cl\n6 12\ndirect\n0.534693 0.823011 0.076658 Pd\n0.014975 0.291607 0.170407 Pd\n0.256469 0.434721 0.621479 Pd\n0.465307 0.176989 0.923342 Pd\n0.985025 0.708394 0.829593 Pd\n0.743532 0.565279 0.378521 Pd\n0.349937 0.533741 0.839091 Cl\n0.146532 0.040559 0.554999 Cl\n0.029294 0.359761 0.418123 Cl\n0.650063 0.466259 0.160909 Cl\n0.475891 0.766952 0.332112 Cl\n0.524109 0.233049 0.667888 Cl\n0.616999 0.877994 0.820111 Cl\n0.970706 0.640240 0.581878 Cl\n0.045805 0.783466 0.068102 Cl\n0.383001 0.122006 0.179889 Cl\n-0.045806 0.216534 -0.068102 Cl\n0.853469 0.959442 0.445001 Cl\n",
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"formula_full": "Pd6 Cl12",
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{
"id": "jvasp-117420",
"created_at": "2022-09-04T14:38:27.373078Z",
"updated_at": "2022-09-04T14:38:27.373103Z",
"structure_string": "Fe6 O10 F2\n1.0\n4.341684 -0.000000 0.000000\n0.000000 5.159528 0.345929\n-0.000000 -0.097958 7.178895\nFe O F\n6 10 2\ndirect\n0.474688 0.569119 0.162388 Fe\n0.512255 0.907902 0.835854 Fe\n0.515439 0.246815 0.488846 Fe\n0.012255 0.092098 0.164145 Fe\n0.015439 0.753185 0.511154 Fe\n0.974687 0.430881 0.837611 Fe\n0.804652 0.120814 0.932348 O\n0.809413 0.451855 0.601535 O\n0.684712 0.619139 0.938133 O\n0.698371 0.948281 0.600002 O\n0.693854 0.282632 0.262175 O\n0.193854 0.717368 0.737824 O\n0.304652 0.879186 0.067652 O\n0.184712 0.380861 0.061867 O\n0.198372 0.051719 0.399997 O\n0.309413 0.548145 0.398465 O\n0.306613 0.220803 0.733036 F\n0.806613 0.779197 0.266963 F\n",
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{
"id": "jvasp-44149",
"created_at": "2022-09-04T14:38:09.927729Z",
"updated_at": "2022-09-04T14:38:09.927755Z",
"structure_string": "Fe6 O4 F8\n1.0\n-4.769317 4.769317 3.110953\n-0.003255 4.746780 -3.084354\n-4.746780 0.003255 -3.084354\nFe O F\n6 4 8\ndirect\n0.837820 0.677420 0.698309 Fe\n0.686763 0.354747 0.315474 Fe\n0.313238 0.684526 0.645252 Fe\n0.162180 0.301691 0.322580 Fe\n0.500000 0.979892 0.020107 Fe\n0.000000 0.992584 0.007415 Fe\n0.661887 0.639723 0.033320 O\n0.338113 0.966680 0.360276 O\n0.966500 0.222689 0.227520 O\n0.033500 0.772479 0.777311 O\n0.000000 0.303724 0.696274 F\n0.658762 0.043933 0.631122 F\n0.341238 0.368877 0.956066 F\n0.300428 0.903605 0.894381 F\n0.632574 0.569198 0.572122 F\n0.367426 0.427877 0.430801 F\n0.699573 0.105619 0.096394 F\n0.000000 0.684730 0.315268 F\n",
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"formula_full": "Fe6 O4 F8",
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{
"id": "jvasp-26735",
"created_at": "2022-09-04T14:38:29.080775Z",
"updated_at": "2022-09-04T14:38:29.080796Z",
"structure_string": "Al2 S2 Cl14\n1.0\n0.000000 6.577717 -0.111652\n6.256506 0.000000 0.000000\n0.000000 -2.806451 -11.883786\nAl S Cl\n2 2 14\ndirect\n0.540727 0.495698 0.145811 Al\n0.540727 0.504303 0.645811 Al\n0.882893 0.084938 0.305726 S\n0.882893 0.915062 0.805726 S\n0.815606 0.879244 0.421703 Cl\n0.517631 0.623673 0.809006 Cl\n0.852693 0.575638 0.623373 Cl\n0.502462 0.838273 0.136314 Cl\n0.852693 0.424362 0.123373 Cl\n0.502462 0.161728 0.636314 Cl\n0.106791 0.926392 0.245483 Cl\n0.517631 0.376328 0.309006 Cl\n0.057856 0.305321 0.405952 Cl\n0.315045 0.336795 0.018734 Cl\n0.815606 0.120757 0.921703 Cl\n0.057856 0.694679 0.905952 Cl\n0.315045 0.663206 0.518734 Cl\n0.106792 0.073609 0.745484 Cl\n",
"nsites": 18,
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"volume": 491.02014496266344,
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"formula_full": "Al2 S2 Cl14",
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"spacegroup": 7
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{
"id": "jvasp-86582",
"created_at": "2022-09-04T14:38:08.813427Z",
"updated_at": "2022-09-04T14:38:08.813453Z",
"structure_string": "Sr6 Cu3 Cl3 O6\n1.0\n4.016557 0.000000 -0.000000\n-2.008279 3.478441 0.000000\n-0.000000 -0.000000 27.634859\nSr Cu Cl O\n6 3 3 6\ndirect\n0.332767 0.999169 0.576609 Sr\n0.666402 0.667233 0.243276 Sr\n0.333598 0.000831 0.090058 Sr\n0.667234 0.666402 0.756724 Sr\n0.999169 0.332767 0.423391 Sr\n0.000831 0.333598 0.909942 Sr\n0.667279 0.667278 0.000000 Cu\n0.332722 -0.000000 0.333333 Cu\n-0.000000 0.332722 0.666667 Cu\n-0.000000 0.334094 0.166667 Cl\n0.665907 0.665906 0.500000 Cl\n0.334094 -0.000000 0.833333 Cl\n0.666930 0.667507 0.065817 O\n0.999423 0.332493 0.600849 O\n0.667507 0.666929 0.934183 O\n0.332493 0.999422 0.399151 O\n0.000578 0.333071 0.732484 O\n0.333071 0.000578 0.267516 O\n",
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{
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"structure_string": "Li2 Ca2 Ni2 F12\n1.0\n2.531000 -4.383820 -0.000000\n2.531000 4.383820 -0.000000\n0.000000 -0.000000 9.789304\nLi Ca Ni F\n2 2 2 12\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.250000 Ni\n0.016886 0.368560 0.359701 F\n0.368560 0.016886 0.859701 F\n0.631440 0.648326 0.359701 F\n0.016886 0.648325 0.140299 F\n0.631440 0.983114 0.140299 F\n0.368560 0.351675 0.640298 F\n0.648325 0.016886 0.640298 F\n0.648326 0.631440 0.859701 F\n0.983114 0.631440 0.640298 F\n0.351675 0.368560 0.140299 F\n0.351675 0.983114 0.359701 F\n0.983114 0.351675 0.859701 F\n",
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{
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"created_at": "2022-09-04T14:38:09.182172Z",
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"structure_string": "Li4 Ti1 V3 O10\n1.0\n6.644193 0.000000 0.000000\n0.000000 6.644193 0.000000\n0.000000 0.000000 4.519162\nLi Ti V O\n4 1 3 10\ndirect\n0.751019 0.751019 0.000000 Li\n0.751019 0.248980 0.000000 Li\n0.248980 0.248980 0.000000 Li\n0.248980 0.751019 0.000000 Li\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.606579 V\n0.500000 0.000000 0.393420 V\n0.000000 0.000000 0.500000 V\n0.500000 0.279045 0.258191 O\n0.500000 0.720955 0.258191 O\n0.279045 0.500000 0.741809 O\n0.217491 0.000000 0.264851 O\n0.782508 0.000000 0.264851 O\n0.000000 0.217491 0.735148 O\n0.000000 0.500000 0.235851 O\n0.500000 0.000000 0.764149 O\n0.000000 0.782508 0.735148 O\n0.720955 0.500000 0.741809 O\n",
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"formula_full": "Li4 Ti1 V3 O10",
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{
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"created_at": "2022-09-04T14:38:27.656097Z",
"updated_at": "2022-09-04T14:38:27.656108Z",
"structure_string": "Mn6 O10 F2\n1.0\n5.083890 -0.018551 1.728808\n1.257019 4.926073 1.728808\n0.006822 0.005280 7.110268\nMn O F\n6 10 2\ndirect\n0.326139 0.326139 0.155344 Mn\n0.673402 0.673402 0.332531 Mn\n0.345105 0.345105 0.681273 Mn\n0.669280 0.669280 0.837476 Mn\n0.995888 0.995888 0.491738 Mn\n0.994016 0.994016 0.009649 Mn\n0.302519 0.692643 -0.000599 O\n0.692643 0.302519 -0.000599 O\n0.361278 0.971019 0.332674 O\n0.032045 0.638007 0.666045 O\n0.570160 0.570160 0.627599 O\n0.767524 0.767523 0.038905 O\n0.897186 0.897185 0.296622 O\n0.638007 0.032045 0.666045 O\n0.971019 0.361278 0.332674 O\n0.227503 0.227503 0.965862 O\n0.103877 0.103877 0.700501 F\n0.432409 0.432409 0.366267 F\n",
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{
"id": "jvasp-12601",
"created_at": "2022-09-04T14:38:14.973830Z",
"updated_at": "2022-09-04T14:38:14.973854Z",
"structure_string": "Cu2 H4 S2 O10\n1.0\n5.026271 0.102636 0.021590\n0.067554 5.224414 -0.047086\n-2.424991 -2.662924 6.829475\nCu H S O\n2 4 2 10\ndirect\n0.499999 0.500000 0.499999 Cu\n0.000000 0.000000 0.000000 Cu\n0.809274 0.418556 0.790190 H\n0.190725 0.581444 0.209809 H\n0.010143 0.450860 0.675779 H\n0.989856 0.549140 0.324220 H\n0.386338 0.080907 0.761854 S\n0.613660 0.919093 0.238144 S\n0.271681 0.210790 0.617333 O\n0.728318 0.789211 0.382666 O\n0.334484 0.776543 0.675014 O\n0.665515 0.223457 0.324985 O\n0.737712 0.819540 0.077634 O\n0.300315 0.836870 0.151743 O\n0.262286 0.180460 0.922364 O\n0.145973 0.462838 0.276428 O\n0.699683 0.163131 0.848256 O\n0.854025 0.537163 0.723570 O\n",
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}
]
}