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{
"id": "jvasp-56637",
"created_at": "2022-09-04T14:37:36.143411Z",
"updated_at": "2022-09-04T14:37:36.143430Z",
"structure_string": "Cu3 Ni1 H6 Cl2 O6\n1.0\n5.706781 -0.024785 1.995657\n1.408348 5.530328 1.995657\n-0.032030 -0.024785 6.045575\nCu Ni H Cl O\n3 1 6 2 6\ndirect\n0.500000 0.500001 0.000000 Cu\n0.500000 0.000001 0.500000 Cu\n0.000000 0.500001 0.500000 Cu\n0.500000 0.500001 0.500000 Ni\n0.228735 0.820027 0.228735 H\n0.820026 0.228736 0.228735 H\n0.771265 0.179975 0.771264 H\n0.771265 0.771266 0.179974 H\n0.179974 0.771266 0.771264 H\n0.228735 0.228736 0.820026 H\n0.821266 0.821268 0.821266 Cl\n0.178733 0.178734 0.178733 Cl\n0.727581 0.727583 0.360464 O\n0.272419 0.272420 0.639536 O\n0.272419 0.639537 0.272419 O\n0.360464 0.727583 0.727581 O\n0.727581 0.360465 0.727581 O\n0.639536 0.272420 0.272419 O\n",
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{
"id": "jvasp-86754",
"created_at": "2022-09-04T14:36:21.260917Z",
"updated_at": "2022-09-04T14:36:21.260942Z",
"structure_string": "Rb8 Te4\n1.0\n5.553327 0.000000 0.000000\n0.000000 8.888047 0.000000\n0.000000 0.000000 10.975667\nRb Te\n8 4\ndirect\n0.250000 0.030861 0.179403 Rb\n0.750000 0.969139 0.820597 Rb\n0.750000 0.347256 0.071000 Rb\n0.250000 0.152745 0.571000 Rb\n0.250000 0.652745 0.929000 Rb\n0.250000 0.530862 0.320597 Rb\n0.750000 0.847256 0.429000 Rb\n0.750000 0.469139 0.679403 Rb\n0.250000 0.246568 0.884922 Te\n0.750000 0.253432 0.384922 Te\n0.250000 0.746568 0.615079 Te\n0.750000 0.753432 0.115078 Te\n",
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"formula_full": "Rb8 Te4",
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"spacegroup": 62
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{
"id": "jvasp-87256",
"created_at": "2022-09-04T14:36:04.789647Z",
"updated_at": "2022-09-04T14:36:04.789674Z",
"structure_string": "Mn8 F32\n1.0\n5.538455 -0.000356 1.908685\n2.769717 9.006001 0.954118\n-0.165760 0.000092 9.469126\nMn F\n8 32\ndirect\n0.610545 0.242503 0.500649 Mn\n0.111204 -0.000656 0.242501 Mn\n0.353048 0.500663 0.257488 Mn\n0.353711 0.257487 -0.000667 Mn\n0.389455 0.757496 0.499351 Mn\n0.888795 0.000655 0.757499 Mn\n0.646952 0.499337 0.742512 Mn\n0.646289 0.742512 0.000667 Mn\n0.923007 0.890911 0.336802 F\n0.150736 0.609090 0.163165 F\n0.259833 0.163147 0.890913 F\n0.686082 0.663166 0.390942 F\n0.076993 0.109088 0.663198 F\n0.849264 0.390910 0.836835 F\n0.146452 0.407434 0.362906 F\n0.509387 0.137053 0.407427 F\n0.916813 0.092571 0.137063 F\n0.313919 0.336834 0.609058 F\n0.053893 0.362939 0.092532 F\n0.490613 0.862947 0.592573 F\n0.083187 0.907428 0.862937 F\n0.740167 0.836852 0.109087 F\n0.605886 0.388529 0.352738 F\n0.394115 0.611470 0.647262 F\n0.494428 0.352757 0.111448 F\n0.347149 0.111479 0.147263 F\n0.853548 0.592566 0.637094 F\n0.041367 0.852754 0.611457 F\n0.505572 0.647242 0.888552 F\n0.652851 0.888520 0.852737 F\n0.607835 0.594251 0.144760 F\n0.752607 0.355262 0.594222 F\n0.702085 0.144726 0.905788 F\n0.346831 0.905757 0.355254 F\n0.392165 0.405748 0.855240 F\n0.247393 0.644737 0.405778 F\n0.297915 0.855273 0.094212 F\n0.653169 0.094242 0.644746 F\n0.958633 0.147245 0.388543 F\n0.946107 0.637061 0.907469 F\n",
"nsites": 40,
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"elements": [
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{
"id": "jvasp-92898",
"created_at": "2022-09-04T14:36:10.450925Z",
"updated_at": "2022-09-04T14:36:10.450963Z",
"structure_string": "Mg6 Sb1 Mo1\n1.0\n6.171212 0.097835 0.000000\n-3.000879 5.197675 0.000000\n0.000000 0.000000 5.094603\nMg Sb Mo\n6 1 1\ndirect\n0.664093 0.329396 0.250000 Mg\n0.664092 0.834694 0.250000 Mg\n0.333086 0.179890 0.749999 Mg\n0.333085 0.653196 0.749999 Mg\n0.852502 0.176251 0.749999 Mg\n0.826389 0.663194 0.749999 Mg\n0.158247 0.829123 0.250000 Sb\n0.168501 0.334249 0.250000 Mo\n",
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"density": 3.6605168276876228,
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"volume": 164.90998274209053,
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"formula_full": "Mg6 Sb1 Mo1",
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"spacegroup": 38
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{
"id": "jvasp-86152",
"created_at": "2022-09-04T14:36:20.057075Z",
"updated_at": "2022-09-04T14:36:20.057098Z",
"structure_string": "Rb8 Te4\n1.0\n5.552971 -0.000000 0.000000\n0.000000 8.886730 0.000000\n0.000000 0.000000 10.977196\nRb Te\n8 4\ndirect\n0.250000 0.030921 0.179378 Rb\n0.750000 0.969079 0.820622 Rb\n0.750000 0.347175 0.070999 Rb\n0.250000 0.152825 0.570999 Rb\n0.250000 0.652825 0.929001 Rb\n0.250000 0.530921 0.320622 Rb\n0.750000 0.847175 0.429001 Rb\n0.750000 0.469079 0.679378 Rb\n0.250000 0.246536 0.884899 Te\n0.750000 0.253464 0.384899 Te\n0.250000 0.746536 0.615102 Te\n0.750000 0.753464 0.115101 Te\n",
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"elements": [
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"density": 3.6605505355353642,
"density_atomic": 0.022152484251498385,
"volume": 541.699967541488,
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"formula_full": "Rb8 Te4",
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"spacegroup": 62
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{
"id": "jvasp-114277",
"created_at": "2022-09-04T14:38:40.717541Z",
"updated_at": "2022-09-04T14:38:40.717568Z",
"structure_string": "Ga1 Mo1 Se4\n1.0\n3.411320 -0.000000 0.000000\n-1.705660 2.954290 -0.000000\n0.000000 0.000000 21.671382\nGa Mo Se\n1 1 4\ndirect\n0.333333 0.666667 0.150919 Ga\n0.666667 0.333333 0.450733 Mo\n0.333333 0.666667 0.526791 Se\n0.666667 0.333333 0.072720 Se\n0.666667 0.333333 0.229767 Se\n0.333333 0.666667 0.374674 Se\n",
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},
{
"id": "jvasp-48124",
"created_at": "2022-09-04T14:36:11.399128Z",
"updated_at": "2022-09-04T14:36:11.399155Z",
"structure_string": "Li4 V2 O4 F2\n1.0\n0.000012 -2.037318 -2.037341\n-0.012072 4.178653 -4.178671\n6.167695 0.018214 -2.055558\nLi V O F\n4 2 4 2\ndirect\n0.000899 0.516336 -0.001784 Li\n0.332434 0.650330 0.335117 Li\n0.665469 0.356537 0.669092 Li\n0.667864 0.810131 0.664242 Li\n0.992627 0.986884 0.014685 V\n0.340709 0.179782 0.318648 V\n0.500163 0.239286 -0.000348 O\n0.504304 0.767121 0.991326 O\n0.829033 0.399544 0.342008 O\n0.833173 0.927380 0.333681 O\n0.166669 0.083332 0.666667 F\n0.166667 0.583333 0.666667 F\n",
"nsites": 12,
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"elements": [
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"formula_full": "Li4 V2 O4 F2",
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{
"id": "jvasp-118548",
"created_at": "2022-09-04T14:38:34.769332Z",
"updated_at": "2022-09-04T14:38:34.769353Z",
"structure_string": "Sr1 In1 I1\n1.0\n3.990592 0.000000 0.000000\n0.000000 3.990592 -0.000000\n0.000000 -0.000000 9.380057\nSr In I\n1 1 1\ndirect\n0.000000 0.000000 -0.028963 Sr\n0.000000 0.000000 0.615773 In\n0.000000 0.000000 0.300776 I\n",
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],
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{
"id": "jvasp-114957",
"created_at": "2022-09-04T14:38:44.327736Z",
"updated_at": "2022-09-04T14:38:44.327772Z",
"structure_string": "Ga1 I3\n1.0\n7.305507 0.000000 0.000000\n-3.652753 6.326754 -0.000000\n0.000000 -0.000000 4.419587\nGa I\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.341807 0.000000 0.000000 I\n1.000000 0.341807 0.000000 I\n0.658193 0.658193 0.000000 I\n",
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{
"id": "jvasp-107628",
"created_at": "2022-09-04T14:36:53.215133Z",
"updated_at": "2022-09-04T14:36:53.215158Z",
"structure_string": "K2 Rb1 Mo1 I6\n1.0\n7.520408 -0.000000 4.341910\n2.506803 7.090309 4.341910\n-0.000000 -0.000000 8.683819\nK Rb Mo I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Mo\n0.772358 0.227642 0.227642 I\n0.227642 0.227642 0.772358 I\n0.227641 0.772358 0.772359 I\n0.227641 0.772358 0.227642 I\n0.772358 0.227642 0.772358 I\n0.772358 0.772358 0.227642 I\n",
"nsites": 10,
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],
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"formula_full": "K2 Rb1 Mo1 I6",
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{
"id": "jvasp-117494",
"created_at": "2022-09-04T14:38:45.422754Z",
"updated_at": "2022-09-04T14:38:45.422778Z",
"structure_string": "B1 I1\n1.0\n4.352420 -0.000000 0.000000\n-2.176210 3.769307 -0.000000\n-0.000000 0.000000 3.806660\nB I\n1 1\ndirect\n0.000000 0.000000 0.000000 B\n0.333333 0.666667 0.000000 I\n",
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{
"id": "jvasp-8679",
"created_at": "2022-09-04T14:37:06.958747Z",
"updated_at": "2022-09-04T14:37:06.958756Z",
"structure_string": "Li2 Mg1 Br4\n1.0\n3.849650 0.000000 0.000000\n0.000000 6.299723 -2.253718\n0.000000 -0.001601 6.690721\nLi Mg Br\n2 1 4\ndirect\n0.500000 0.500000 -0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.242295 0.242295 Br\n0.500000 0.757706 0.757706 Br\n0.000000 0.244071 0.755928 Br\n0.000000 0.755928 0.244071 Br\n",
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}
]
}