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{
"id": "jvasp-110248",
"created_at": "2022-09-04T14:38:36.819102Z",
"updated_at": "2022-09-04T14:38:36.819123Z",
"structure_string": "Hf2 Ni1 S4\n1.0\n6.030671 -0.013057 3.012833\n4.986231 3.392147 3.012833\n0.004685 0.001437 6.150277\nHf Ni S\n2 1 4\ndirect\n0.742973 0.742973 0.254815 Hf\n0.257027 0.257028 0.745184 Hf\n0.000000 0.000000 0.000000 Ni\n0.116205 0.116205 0.207558 S\n0.619489 0.619489 0.717081 S\n0.380511 0.380511 0.282918 S\n0.883795 0.883796 0.792441 S\n",
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{
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"updated_at": "2022-09-04T14:38:36.885862Z",
"structure_string": "K2 Cr4 Fe2 O16\n1.0\n5.538074 -0.000153 -0.000136\n-2.768490 7.489545 3.617841\n0.000032 -0.140555 8.500062\nK Cr Fe O\n2 4 2 16\ndirect\n0.499980 0.000000 0.500001 K\n0.000020 -0.000000 0.000001 K\n0.645694 0.291359 0.974216 Cr\n0.145686 0.291359 0.474217 Cr\n0.854306 0.708642 0.525782 Cr\n0.354313 0.708641 0.025782 Cr\n0.750001 0.500002 0.250001 Fe\n0.249999 0.499998 0.749998 Fe\n0.906482 0.313757 0.353951 O\n0.406511 0.313769 0.853936 O\n0.092773 0.686202 0.146122 O\n0.592756 0.686214 0.646108 O\n0.407227 0.313798 0.353878 O\n0.907241 0.313785 0.853891 O\n0.274477 0.549002 0.956764 O\n0.451511 0.903171 0.864948 O\n0.225523 0.451000 0.543232 O\n0.725536 0.451000 0.043234 O\n0.093491 0.686230 0.646062 O\n0.951530 0.903173 0.364947 O\n0.048486 0.096829 0.635051 O\n0.548470 0.096829 0.135053 O\n0.774462 0.549000 0.456767 O\n0.593515 0.686243 0.146048 O\n",
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"elements": [
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"spacegroup": 12
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{
"id": "jvasp-111134",
"created_at": "2022-09-04T14:38:37.088547Z",
"updated_at": "2022-09-04T14:38:37.088561Z",
"structure_string": "Co1 H4 Br2 O2\n1.0\n3.729164 0.098574 -0.406935\n-0.720264 5.634212 -0.646686\n0.125496 -0.101553 5.714478\nCo H Br O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.846281 0.214595 0.615691 H\n0.153720 0.384310 0.785403 H\n0.846280 0.615689 0.214597 H\n0.153722 0.785404 0.384309 H\n0.438961 0.755280 0.755279 Br\n0.561039 0.244719 0.244721 Br\n0.999999 0.767677 0.232322 O\n1.000000 0.232322 0.767678 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"H",
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"O"
],
"chemical_system": "Br-Co-H-O",
"density": 3.5115254311293227,
"density_atomic": 0.07470298421541881,
"volume": 120.47711473007509,
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"formula_full": "Co1 H4 Br2 O2",
"formula_reduced": "CoH4(BrO)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 12
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{
"id": "jvasp-111104",
"created_at": "2022-09-04T14:38:37.183028Z",
"updated_at": "2022-09-04T14:38:37.183053Z",
"structure_string": "Ba2 Cd2 Sn2\n1.0\n5.085322 -0.006417 4.222804\n2.371141 4.498692 4.222804\n-0.011677 -0.007035 8.462472\nBa Cd Sn\n2 2 2\ndirect\n0.545569 0.545568 0.705000 Ba\n0.454430 0.454430 0.295000 Ba\n0.158370 0.158369 0.276883 Cd\n0.841630 0.841628 0.723117 Cd\n0.838171 0.838170 0.103312 Sn\n0.161829 0.161828 0.896688 Sn\n",
"nsites": 6,
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"elements": [
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"density": 6.306470260095228,
"density_atomic": 0.03092304880322744,
"volume": 194.0300271871569,
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"formula_full": "Ba2 Cd2 Sn2",
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{
"id": "jvasp-110739",
"created_at": "2022-09-04T14:38:37.190000Z",
"updated_at": "2022-09-04T14:38:37.190011Z",
"structure_string": "As1 N1 O2 F6\n1.0\n5.167626 0.220859 0.240979\n0.033333 5.172236 0.240979\n-0.116202 -0.120495 4.677441\nAs N O F\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 As\n0.500000 0.500001 0.500000 N\n0.587572 0.587573 0.694221 O\n0.412429 0.412429 0.305780 O\n0.197455 0.197456 0.783316 F\n0.730958 0.082984 0.781707 F\n0.082983 0.730958 0.781707 F\n0.917017 0.269043 0.218294 F\n0.269043 0.917018 0.218294 F\n0.802545 0.802546 0.216684 F\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.07982579531025513,
"volume": 125.27278884141992,
"volume_molar": 7.544103678007882,
"formula_full": "As1 N1 O2 F6",
"formula_reduced": "AsN(OF3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 12
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{
"id": "jvasp-110623",
"created_at": "2022-09-04T14:38:37.447342Z",
"updated_at": "2022-09-04T14:38:37.447373Z",
"structure_string": "Li3 Mn1 F6\n1.0\n4.938507 0.002462 0.073774\n-2.529876 4.241296 0.073774\n0.004807 0.008469 4.906199\nLi Mn F\n3 1 6\ndirect\n0.320842 0.679159 0.499999 Li\n0.000000 0.000000 0.500000 Li\n0.679159 0.320842 0.499999 Li\n0.000000 0.000000 0.000000 Mn\n0.681013 0.987826 0.275374 F\n0.318988 0.012174 0.724624 F\n0.987826 0.681013 0.275374 F\n0.704049 0.704049 0.772561 F\n0.012175 0.318988 0.724624 F\n0.295952 0.295952 0.227438 F\n",
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"density": 3.0654324975260954,
"density_atomic": 0.09728760763238443,
"volume": 102.78801425343373,
"volume_molar": 6.190038902750643,
"formula_full": "Li3 Mn1 F6",
"formula_reduced": "Li3MnF6",
"formula_anonymous": "AB3C6",
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"spacegroup": 12
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{
"id": "jvasp-110033",
"created_at": "2022-09-04T14:38:37.336037Z",
"updated_at": "2022-09-04T14:38:37.336061Z",
"structure_string": "Sm1 Mg5\n1.0\n7.016512 0.035330 1.607399\n6.269575 3.150416 1.607399\n-0.019106 -0.004581 6.730367\nSm Mg\n1 5\ndirect\n0.499999 0.500001 0.500000 Sm\n0.174476 0.174477 0.669657 Mg\n0.830487 0.830491 0.844576 Mg\n0.499999 0.500001 0.000000 Mg\n0.169510 0.169511 0.155425 Mg\n0.825521 0.825524 0.330344 Mg\n",
"nsites": 6,
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"elements": [
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{
"id": "jvasp-118213",
"created_at": "2022-09-04T14:38:37.485972Z",
"updated_at": "2022-09-04T14:38:37.485982Z",
"structure_string": "Cu1 F1\n1.0\n2.815246 -0.124782 0.310680\n1.293064 -2.507788 0.135298\n-0.046345 -1.808401 -3.546803\nCu F\n1 1\ndirect\n0.955563 0.000646 0.002303 Cu\n0.455787 0.500059 0.502264 F\n",
"nsites": 2,
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"elements": [
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"density": 5.618633439944921,
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"volume": 24.3952925044574,
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"formula_full": "Cu1 F1",
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{
"id": "jvasp-120080",
"created_at": "2022-09-04T14:38:38.123442Z",
"updated_at": "2022-09-04T14:38:38.123460Z",
"structure_string": "Ga2 Te2 Cl2\n1.0\n7.112578 -2.074867 0.551151\n7.112578 2.074867 0.551151\n-3.129213 0.000000 5.857408\nGa Te Cl\n2 2 2\ndirect\n0.318653 0.318653 0.409096 Ga\n0.681347 0.681347 0.590904 Ga\n0.884343 0.884343 0.688439 Te\n0.115657 0.115657 0.311561 Te\n0.372546 0.372546 0.141305 Cl\n0.627455 0.627455 0.858695 Cl\n",
"nsites": 6,
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"formula_full": "Ga2 Te2 Cl2",
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"formula_anonymous": "ABC",
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{
"id": "jvasp-110328",
"created_at": "2022-09-04T14:38:38.151123Z",
"updated_at": "2022-09-04T14:38:38.151155Z",
"structure_string": "Na2 Pt1 O6\n1.0\n5.851123 0.138928 0.966103\n-2.699596 5.192988 0.966103\n0.064492 0.109111 3.755535\nNa Pt O\n2 1 6\ndirect\n0.646516 0.353484 0.499999 Na\n0.353483 0.646517 0.499999 Na\n-0.000000 -0.000000 0.499999 Pt\n0.912627 0.222750 0.809015 O\n0.222749 0.912628 0.809015 O\n0.701036 0.701038 0.781279 O\n0.087372 0.777250 0.190982 O\n0.777250 0.087372 0.190982 O\n0.298962 0.298963 0.218718 O\n",
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"volume": 114.30348438183086,
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{
"id": "jvasp-119677",
"created_at": "2022-09-04T14:38:36.747118Z",
"updated_at": "2022-09-04T14:38:36.747140Z",
"structure_string": "Ta4 Se4 N4\n1.0\n6.612500 -0.021523 2.535770\n1.182773 3.752558 -0.000000\n-0.020846 0.006570 9.269710\nTa Se N\n4 4 4\ndirect\n0.635353 0.682324 0.855372 Ta\n0.364646 0.317678 0.144628 Ta\n0.210021 0.394989 0.884028 Ta\n0.789978 0.605012 0.115973 Ta\n0.807567 0.596217 0.555286 Se\n0.192432 0.403785 0.444715 Se\n0.324824 0.837589 0.703599 Se\n0.675175 0.162412 0.296402 Se\n0.911767 0.544117 0.879064 N\n0.088232 0.455884 0.120936 N\n0.525574 0.237213 0.885999 N\n0.474425 0.762789 0.114002 N\n",
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"density": 7.894207808589935,
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"formula_full": "Ta4 Se4 N4",
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{
"id": "jvasp-106285",
"created_at": "2022-09-04T14:38:38.340029Z",
"updated_at": "2022-09-04T14:38:38.340053Z",
"structure_string": "Ba2 Pr1 Ta1 O6\n1.0\n5.284748 -0.001873 3.059635\n1.751894 4.985925 3.059635\n-0.008856 -0.006273 6.179635\nBa Pr Ta O\n2 1 1 6\ndirect\n0.751647 0.751648 0.743036 Ba\n0.248352 0.248352 0.256962 Ba\n0.000000 0.000000 0.000000 Pr\n0.499999 0.500000 0.499999 Ta\n0.696200 0.232211 0.308648 O\n0.303799 0.767789 0.691351 O\n0.767788 0.303800 0.691350 O\n0.232210 0.696200 0.308648 O\n0.728353 0.728354 0.205687 O\n0.271645 0.271647 0.794311 O\n",
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