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{
"id": "jvasp-101102",
"created_at": "2022-09-04T14:36:34.804026Z",
"updated_at": "2022-09-04T14:36:34.804053Z",
"structure_string": "Te1 Pb3 Cl2 O4\n1.0\n6.869743 0.038488 0.000000\n-4.603843 5.098968 0.000000\n-0.000000 -0.000000 5.610859\nTe Pb Cl O\n1 3 2 4\ndirect\n0.071903 0.928098 0.500000 Te\n0.611506 0.388495 -0.000000 Pb\n0.389251 0.610749 0.500000 Pb\n0.895121 0.104880 -0.000000 Pb\n0.259757 0.740244 -0.000000 Cl\n0.748874 0.251127 0.500000 Cl\n0.772818 0.761024 0.266570 O\n0.772818 0.761024 0.733430 O\n0.238977 0.227183 0.266570 O\n0.238977 0.227183 0.733430 O\n",
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{
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"structure_string": "Ba1 Bi1 Br1 O2\n1.0\n3.908774 -0.048238 -6.295776\n-0.358782 3.892572 -6.295776\n0.044544 0.048238 7.410353\nBa Bi Br O\n1 1 1 2\ndirect\n0.857764 0.857764 -0.000002 Ba\n0.168485 0.168485 -0.000000 Bi\n0.494895 0.494895 -0.000001 Br\n0.739427 0.239428 0.499998 O\n0.239427 0.739428 0.499999 O\n",
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{
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"created_at": "2022-09-04T14:36:12.370662Z",
"updated_at": "2022-09-04T14:36:12.370681Z",
"structure_string": "Li4 H12 C4 O12\n1.0\n4.799316 0.000000 0.000000\n0.000000 6.281612 0.000000\n0.000000 0.000000 9.939717\nLi H C O\n4 12 4 12\ndirect\n0.727067 0.384447 0.550898 Li\n0.227066 0.884447 0.949103 Li\n0.227066 0.615553 0.449103 Li\n0.727067 0.115553 0.050898 Li\n0.626003 0.395822 0.870815 H\n0.621612 0.658024 0.208916 H\n0.850983 0.479862 0.980571 H\n0.126003 0.604178 0.129186 H\n0.621612 0.841976 0.708917 H\n0.121612 0.158024 0.291084 H\n0.121612 0.341976 0.791084 H\n0.350982 0.979862 0.519429 H\n0.126003 0.895822 0.629186 H\n0.850983 0.020138 0.480571 H\n0.350982 0.520137 0.019429 H\n0.626003 0.104178 0.370815 H\n0.743958 0.611383 0.299089 C\n0.243957 0.388617 0.700911 C\n0.743958 0.888617 0.799089 C\n0.243957 0.111383 0.200911 C\n0.006404 0.903332 0.786207 O\n0.506404 0.096667 0.213794 O\n0.176178 0.896112 0.530675 O\n0.676179 0.396113 0.969325 O\n0.112999 0.421626 0.592428 O\n0.612999 0.578373 0.407572 O\n0.176178 0.603887 0.030675 O\n0.006404 0.596667 0.286206 O\n0.612999 0.921626 0.907572 O\n0.506404 0.403332 0.713794 O\n0.676179 0.103887 0.469325 O\n0.112999 0.078374 0.092428 O\n",
"nsites": 32,
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"elements": [
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"density_atomic": 0.10678875056013679,
"volume": 299.6570315894799,
"volume_molar": 5.639302574861295,
"formula_full": "Li4 H12 C4 O12",
"formula_reduced": "LiH3CO3",
"formula_anonymous": "ABC3D3",
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"spacegroup": 33
},
{
"id": "jvasp-99591",
"created_at": "2022-09-04T14:36:34.652235Z",
"updated_at": "2022-09-04T14:36:34.652257Z",
"structure_string": "K2 Rb1 Bi1 F6\n1.0\n5.960051 -0.000000 3.441037\n1.986684 5.619190 3.441037\n-0.000000 -0.000000 6.882074\nK Rb Bi F\n2 1 1 6\ndirect\n0.749999 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 Bi\n0.767729 0.232270 0.232271 F\n0.232270 0.232270 0.767730 F\n0.232270 0.767730 0.767730 F\n0.232270 0.767730 0.232271 F\n0.767729 0.232270 0.767730 F\n0.767729 0.767730 0.232271 F\n",
"nsites": 10,
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"elements": [
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],
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"volume": 230.485193400109,
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"formula_full": "K2 Rb1 Bi1 F6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-86930",
"created_at": "2022-09-04T14:36:21.531722Z",
"updated_at": "2022-09-04T14:36:21.531745Z",
"structure_string": "Ba2 Li1 Re1 O6\n1.0\n5.011124 0.000000 2.893174\n1.670374 4.724533 2.893174\n-0.000000 0.000000 5.786348\nBa Li Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.750000 Ba\n0.000000 0.000000 0.000000 Li\n0.499999 0.500000 0.500000 Re\n0.733377 0.266622 0.733378 O\n0.266621 0.733377 0.733378 O\n0.266621 0.733377 0.266622 O\n0.733377 0.266622 0.266622 O\n0.733377 0.733377 0.266622 O\n0.266622 0.266622 0.733378 O\n",
"nsites": 10,
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"elements": [
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"formula_full": "Ba2 Li1 Re1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-58154",
"created_at": "2022-09-04T14:36:36.041631Z",
"updated_at": "2022-09-04T14:36:36.041643Z",
"structure_string": "Ba1 Zn1 Sb4 O8\n1.0\n3.051338 -5.285073 -0.000000\n3.051338 5.285073 -0.000000\n0.000000 -0.000000 7.159390\nBa Zn Sb O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.716603 Sb\n0.666667 0.333333 0.716603 Sb\n0.333333 0.666667 0.283397 Sb\n0.666667 0.333333 0.283397 Sb\n0.715388 0.000000 0.701375 O\n0.000000 0.715388 0.701375 O\n0.284612 0.284612 0.701375 O\n0.284612 0.000000 0.298625 O\n0.715388 0.715388 0.298625 O\n0.000000 0.284612 0.298625 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
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"volume": 230.9124368085169,
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"formula_full": "Ba1 Zn1 Sb4 O8",
"formula_reduced": "BaZn(SbO2)4",
"formula_anonymous": "ABC4D8",
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"spacegroup": 162
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{
"id": "jvasp-88284",
"created_at": "2022-09-04T14:36:10.280431Z",
"updated_at": "2022-09-04T14:36:10.280455Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n4.857627 -0.000000 0.000000\n0.000000 6.397389 0.000000\n0.000000 0.000000 11.133673\nCa Mg Si O\n4 4 4 16\ndirect\n0.522073 0.250000 0.776358 Ca\n0.977928 0.250000 0.276358 Ca\n0.022073 0.750000 0.723642 Ca\n0.477927 0.750000 0.223642 Ca\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.587595 0.750000 0.918989 Si\n0.912405 0.750000 0.418989 Si\n0.412405 0.250000 0.081010 Si\n0.087595 0.250000 0.581010 Si\n0.248747 0.750000 0.422996 O\n0.748747 0.250000 0.077004 O\n0.227957 0.456132 0.647355 O\n0.752122 0.750000 0.552195 O\n0.252122 0.250000 0.947804 O\n0.247879 0.250000 0.447804 O\n0.747879 0.750000 0.052195 O\n0.727957 0.956132 0.852645 O\n0.227957 0.043868 0.647355 O\n0.272044 0.456132 0.147355 O\n0.772044 0.543868 0.352645 O\n0.272044 0.043868 0.147355 O\n0.772044 0.956132 0.352645 O\n0.727957 0.543868 0.852645 O\n0.251254 0.750000 0.922996 O\n0.751254 0.250000 0.577003 O\n",
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],
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"formula_full": "Ca4 Mg4 Si4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
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{
"id": "jvasp-97031",
"created_at": "2022-09-04T14:36:35.569971Z",
"updated_at": "2022-09-04T14:36:35.569998Z",
"structure_string": "La2 Fe2 As2 O2\n1.0\n4.024660 -0.000000 0.000000\n0.000000 4.024660 -0.000000\n0.000000 0.000000 8.562617\nLa Fe As O\n2 2 2 2\ndirect\n0.250000 0.250000 0.146056 La\n0.750000 0.750000 0.853944 La\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.250000 0.250000 0.639852 As\n0.750000 0.750000 0.360148 As\n0.750000 0.250000 0.000000 O\n0.250000 0.750000 0.000000 O\n",
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],
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"volume": 138.69631214273448,
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"formula_full": "La2 Fe2 As2 O2",
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{
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"created_at": "2022-09-04T14:36:10.081145Z",
"updated_at": "2022-09-04T14:36:10.081162Z",
"structure_string": "Li5 Mn3 Nb2 O10\n1.0\n5.311830 0.069730 0.035580\n1.032521 5.121436 0.000193\n2.608117 2.102202 7.251939\nLi Mn Nb O\n5 3 2 10\ndirect\n0.528490 0.780376 0.399617 Li\n0.506277 0.602252 0.786374 Li\n0.000000 0.500000 0.500000 Li\n0.493724 0.397748 0.213626 Li\n0.471511 0.219624 0.600382 Li\n0.500000 -0.000000 -0.000000 Mn\n0.989403 0.306937 0.899043 Mn\n0.010598 0.693063 0.100957 Mn\n0.993071 0.092952 0.323151 Nb\n0.006930 0.907048 0.676849 Nb\n0.248852 0.336166 0.058269 O\n0.233062 0.952985 0.846363 O\n0.751148 0.663835 0.941731 O\n0.747433 0.837740 0.548848 O\n0.257885 0.775445 0.243052 O\n0.230010 0.561284 0.654859 O\n0.769991 0.438717 0.345140 O\n0.742116 0.224555 0.756948 O\n0.252567 0.162260 0.451152 O\n0.766939 0.047015 0.153636 O\n",
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{
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"created_at": "2022-09-04T14:36:21.572496Z",
"updated_at": "2022-09-04T14:36:21.572530Z",
"structure_string": "Na2 Ca2 V2 O8\n1.0\n5.528270 0.016860 -0.000000\n-2.348910 5.004464 -0.000000\n-0.000000 -0.000000 7.129771\nNa Ca V O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.819257 0.180743 0.250000 Ca\n0.180743 0.819256 0.750000 Ca\n0.144915 0.855084 0.250000 V\n0.855085 0.144915 0.750000 V\n0.258873 0.199824 0.250000 O\n0.252539 0.747461 0.053666 O\n0.800176 0.741126 0.250000 O\n0.747461 0.252539 0.553666 O\n0.199824 0.258873 0.750000 O\n0.252539 0.747461 0.446334 O\n0.747461 0.252539 0.946334 O\n0.741127 0.800175 0.750000 O\n",
"nsites": 14,
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],
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"density_atomic": 0.07087358671131691,
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},
{
"id": "jvasp-100128",
"created_at": "2022-09-04T14:36:21.469157Z",
"updated_at": "2022-09-04T14:36:21.469167Z",
"structure_string": "Rb2 Na1 Sc1 Br6\n1.0\n6.685697 -0.000000 3.859988\n2.228566 6.303335 3.859988\n0.000000 0.000000 7.719978\nRb Na Sc Br\n2 1 1 6\ndirect\n0.750001 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.758833 0.241167 0.241167 Br\n0.241168 0.241167 0.758833 Br\n0.241168 0.758832 0.758833 Br\n0.241168 0.758832 0.241167 Br\n0.758833 0.241167 0.758833 Br\n0.758834 0.758832 0.241167 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.6662748121055064,
"density_atomic": 0.03073738084123235,
"volume": 325.3367634559676,
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"formula_full": "Rb2 Na1 Sc1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-100079",
"created_at": "2022-09-04T14:36:35.870472Z",
"updated_at": "2022-09-04T14:36:35.870488Z",
"structure_string": "K2 Li1 Eu1 Cl6\n1.0\n6.302756 0.000000 3.638898\n2.100918 5.942296 3.638898\n-0.000000 -0.000000 7.277796\nK Li Eu Cl\n2 1 1 6\ndirect\n0.750000 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Eu\n0.742677 0.257323 0.257323 Cl\n0.257323 0.257323 0.742677 Cl\n0.257323 0.742677 0.742677 Cl\n0.257323 0.742677 0.257323 Cl\n0.742677 0.257323 0.742677 Cl\n0.742677 0.742677 0.257323 Cl\n",
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],
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"volume": 272.57414200615307,
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"formula_full": "K2 Li1 Eu1 Cl6",
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}
]
}