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{
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{
"id": "jvasp-118308",
"created_at": "2022-09-04T14:38:51.089772Z",
"updated_at": "2022-09-04T14:38:51.089806Z",
"structure_string": "Si2 O2 F2\n1.0\n3.666965 0.000000 0.000000\n0.000000 2.782561 0.000000\n0.000000 0.000000 7.690181\nSi O F\n2 2 2\ndirect\n0.500000 0.000000 0.247503 Si\n0.000000 0.500000 0.752496 Si\n0.000000 0.000000 0.872440 O\n0.500000 0.500000 0.127560 O\n0.500000 0.500000 0.685966 F\n0.000000 0.000000 0.314033 F\n",
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{
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"structure_string": "Pr2 Fe17\n1.0\n6.287186 0.030224 0.787971\n0.699108 6.248270 0.787971\n0.033631 0.030224 6.336283\nPr Fe\n2 17\ndirect\n0.344923 0.344922 0.344923 Pr\n0.655078 0.655076 0.655076 Pr\n0.849062 0.334426 0.334427 Fe\n0.150939 0.665572 0.665573 Fe\n0.665574 0.665572 0.150938 Fe\n0.665573 0.150938 0.665573 Fe\n0.285332 -0.000001 0.714668 Fe\n0.000000 0.714668 0.285332 Fe\n0.714669 0.285332 -0.000000 Fe\n0.334427 0.334426 0.849061 Fe\n0.285332 0.714668 -0.000000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.909006 0.909004 0.909004 Fe\n0.090995 0.090995 0.090995 Fe\n0.334427 0.849061 0.334427 Fe\n0.000000 0.285332 0.714668 Fe\n0.714668 -0.000001 0.285332 Fe\n",
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{
"id": "jvasp-57442",
"created_at": "2022-09-04T14:37:31.532243Z",
"updated_at": "2022-09-04T14:37:31.532259Z",
"structure_string": "Nd4 Cu2 Ge4 O16\n1.0\n5.199462 0.013888 -0.000125\n-0.122966 8.442519 -0.000252\n-2.538125 -4.227915 7.746059\nNd Cu Ge O\n4 2 4 16\ndirect\n0.348949 0.638482 0.758468 Nd\n0.580697 0.377074 0.240087 Nd\n0.340626 0.136988 0.759917 Nd\n0.590475 0.880014 0.241532 Nd\n0.771108 0.760866 0.586692 Cu\n0.184400 0.174165 0.413301 Cu\n0.772186 0.305839 0.578872 Ge\n0.922280 0.504000 0.000004 Ge\n0.004793 0.000819 -0.000003 Ge\n0.193315 0.726970 0.421132 Ge\n0.223103 0.838042 -0.000003 O\n0.891375 0.089876 0.187451 O\n0.825086 0.677385 0.343456 O\n0.386038 0.929842 0.466568 O\n0.229163 0.595885 0.184934 O\n0.147530 0.837358 0.651772 O\n0.481631 0.333930 0.656546 O\n0.716149 0.669973 0.000002 O\n0.044229 0.410953 0.815070 O\n0.495751 0.185588 0.348230 O\n0.213793 0.170932 0.000000 O\n0.919473 0.463272 0.533433 O\n0.716639 0.333971 0.000004 O\n0.938673 0.108614 0.517266 O\n0.703926 0.902429 0.812542 O\n0.421413 0.591353 0.482739 O\n",
"nsites": 26,
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"density": 6.107360418570125,
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"volume": 340.03027232220444,
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"formula_full": "Nd4 Cu2 Ge4 O16",
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"formula_anonymous": "AB2C2D8",
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{
"id": "jvasp-18600",
"created_at": "2022-09-04T14:36:47.474748Z",
"updated_at": "2022-09-04T14:36:47.474772Z",
"structure_string": "Be4 Au4\n1.0\n4.712092 0.000000 -0.000000\n0.000000 4.712092 0.000000\n-0.000000 0.000000 4.712092\nBe Au\n4 4\ndirect\n0.153697 0.346303 0.653697 Be\n0.346303 0.653697 0.153697 Be\n0.653697 0.153697 0.346303 Be\n0.846303 0.846303 0.846303 Be\n0.839212 0.660788 0.339212 Au\n0.660788 0.339212 0.839212 Au\n0.339212 0.839212 0.660788 Au\n0.160788 0.160788 0.160788 Au\n",
"nsites": 8,
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],
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{
"id": "jvasp-30246",
"created_at": "2022-09-04T14:38:01.635722Z",
"updated_at": "2022-09-04T14:38:01.635740Z",
"structure_string": "Mn6 O2 F12\n1.0\n7.409670 0.582232 -0.007945\n-0.336759 4.915507 0.375669\n3.186600 -1.228719 7.027403\nMn O F\n6 2 12\ndirect\n0.269497 0.455859 0.074990 Mn\n0.146690 0.959064 0.789406 Mn\n0.482255 0.712061 0.362184 Mn\n0.517745 0.287939 0.637815 Mn\n0.853310 0.040936 0.210593 Mn\n0.730503 0.544140 0.925009 Mn\n0.683882 0.796665 0.140342 O\n0.316118 0.203335 0.859657 O\n0.937440 0.739895 0.758395 F\n0.663396 0.386319 0.380114 F\n0.679973 0.914014 0.468278 F\n0.473018 0.666159 0.897103 F\n0.526983 0.333841 0.102896 F\n0.255545 0.710180 0.288614 F\n0.336604 0.613681 0.619885 F\n0.062560 0.260105 0.241604 F\n0.744455 0.289819 0.711385 F\n0.080974 0.765452 0.031546 F\n0.320027 0.085986 0.531721 F\n0.919026 0.234548 -0.031547 F\n",
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"elements": [
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"density": 3.743035025050037,
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"volume": 261.57034580819237,
"volume_molar": 7.876067205494051,
"formula_full": "Mn6 O2 F12",
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{
"id": "jvasp-97429",
"created_at": "2022-09-04T14:35:48.395837Z",
"updated_at": "2022-09-04T14:35:48.395868Z",
"structure_string": "Cd4 P8 O24\n1.0\n7.478228 0.000000 0.000000\n0.000000 7.396209 0.000000\n0.000000 0.000000 8.512433\nCd P O\n4 8 24\ndirect\n0.856915 0.977724 0.796364 Cd\n0.356915 0.022276 0.703635 Cd\n0.643085 0.477724 0.203635 Cd\n0.143085 0.522276 0.296365 Cd\n0.163587 0.654409 0.906606 P\n0.663588 0.345591 0.593394 P\n0.440230 0.881350 0.336988 P\n0.336413 0.154409 0.093394 P\n0.059770 0.381350 0.663012 P\n0.559770 0.618650 0.836988 P\n0.940230 0.118650 0.163012 P\n0.836413 0.845591 0.406606 P\n0.396920 0.168387 0.927842 O\n0.364270 0.578553 0.903032 O\n0.922494 0.316903 0.203004 O\n0.077506 0.183097 0.703004 O\n0.864271 0.421447 0.596968 O\n0.853027 0.676654 0.308606 O\n0.603080 0.331613 0.427842 O\n0.442340 0.988871 0.173102 O\n0.646974 0.176654 0.691393 O\n0.577506 0.816904 0.796996 O\n0.810025 0.037981 0.048997 O\n0.557660 0.511129 0.673101 O\n0.689975 0.537981 0.951003 O\n0.057660 0.488871 0.826898 O\n0.942340 0.011129 0.326898 O\n0.135730 0.078553 0.096968 O\n0.103080 0.668387 0.072158 O\n0.146974 0.823346 0.808606 O\n0.189975 0.462019 0.548997 O\n0.353027 0.323346 0.191393 O\n0.310025 0.962019 0.451003 O\n0.896920 0.831613 0.572158 O\n0.422494 0.683097 0.296996 O\n0.635730 0.921447 0.403032 O\n",
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],
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"formula_full": "Cd4 P8 O24",
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},
{
"id": "jvasp-87115",
"created_at": "2022-09-04T14:36:10.251329Z",
"updated_at": "2022-09-04T14:36:10.251356Z",
"structure_string": "Pr2 Fe17\n1.0\n6.287299 0.030509 0.788304\n0.699403 6.248352 0.788304\n0.033948 0.030509 6.336435\nPr Fe\n2 17\ndirect\n0.344903 0.344903 0.344903 Pr\n0.655097 0.655097 0.655095 Pr\n0.849037 0.334440 0.334439 Fe\n0.150963 0.665560 0.665559 Fe\n0.665559 0.665560 0.150963 Fe\n0.665560 0.150964 0.665559 Fe\n0.285321 1.000000 0.714677 Fe\n-0.000000 0.714679 0.285321 Fe\n0.714679 0.285321 -0.000001 Fe\n0.334441 0.334440 0.849035 Fe\n0.285321 0.714679 0.999999 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.909004 0.909004 0.909002 Fe\n0.090996 0.090996 0.090996 Fe\n0.334440 0.849036 0.334439 Fe\n1.000000 0.285321 0.714677 Fe\n0.714679 0.000000 0.285320 Fe\n",
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"density": 8.227303140779242,
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"volume": 248.49248304039907,
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"formula_full": "Pr2 Fe17",
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{
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"created_at": "2022-09-04T14:35:54.980536Z",
"updated_at": "2022-09-04T14:35:54.980564Z",
"structure_string": "Be1 Ga2 Ru1\n1.0\n-1.822504 1.822504 3.937571\n1.822504 -1.822504 3.937571\n1.822504 1.822504 -3.937571\nBe Ga Ru\n1 2 1\ndirect\n0.749999 0.250000 0.499999 Be\n0.000000 0.000000 0.000000 Ga\n0.250000 0.749999 0.499999 Ga\n0.500000 0.500000 0.000000 Ru\n",
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{
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"created_at": "2022-09-04T14:36:14.779385Z",
"updated_at": "2022-09-04T14:36:14.779420Z",
"structure_string": "B2 Pt4\n1.0\n-1.518980 -2.483398 -0.000000\n-1.518980 2.483398 0.000000\n0.000000 -0.000000 -10.401619\nB Pt\n2 4\ndirect\n0.673259 0.326741 0.750000 B\n0.326741 0.673259 0.250000 B\n0.669979 0.330021 0.115936 Pt\n0.330021 0.669979 0.884064 Pt\n0.330021 0.669979 0.615936 Pt\n0.669979 0.330021 0.384064 Pt\n",
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{
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"structure_string": "Li1 Nb1 F6\n1.0\n-2.560049 -4.434134 -0.000000\n2.560048 -4.434134 -0.000000\n-0.000000 -2.956089 4.608755\nLi Nb F\n1 1 6\ndirect\n0.499999 0.499999 0.500001 Li\n0.000000 0.000000 0.000000 Nb\n0.879037 0.631014 0.243961 F\n0.631014 0.245986 0.243961 F\n0.245986 0.879037 0.243961 F\n0.120962 0.368985 0.756040 F\n0.368985 0.754013 0.756040 F\n0.754013 0.120962 0.756040 F\n",
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{
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"structure_string": "Li1 Ga1 Rh2\n1.0\n-0.000002 2.968531 2.968531\n2.968528 -0.000001 2.968530\n2.968522 2.968524 0.000005\nLi Ga Rh\n1 1 2\ndirect\n0.749997 0.749999 0.749999 Li\n0.249998 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Rh\n0.499998 0.499999 0.499999 Rh\n",
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},
{
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"created_at": "2022-09-04T14:38:53.904830Z",
"updated_at": "2022-09-04T14:38:53.904865Z",
"structure_string": "Zn1 Ag1 F3\n1.0\n4.028985 0.000000 0.000000\n-0.000000 4.028985 -0.000000\n0.000000 -0.000000 4.028985\nZn Ag F\n1 1 3\ndirect\n0.499999 0.499999 0.499999 Zn\n0.000000 0.000000 0.000000 Ag\n0.499999 0.499999 0.000000 F\n0.499999 0.000000 0.499999 F\n0.000000 0.499999 0.499999 F\n",
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}
]
}