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{
"id": "jvasp-10245",
"created_at": "2022-09-04T14:37:29.931912Z",
"updated_at": "2022-09-04T14:37:29.931942Z",
"structure_string": "Ca2 Ti2 F10\n1.0\n5.303688 0.015861 1.921306\n1.149688 5.177604 1.921306\n-0.003196 -0.002573 7.718692\nCa Ti F\n2 2 10\ndirect\n0.456788 0.543212 0.750000 Ca\n0.543212 0.456788 0.250000 Ca\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.204867 0.255004 0.879540 F\n0.744996 0.795132 0.620460 F\n0.795133 0.744995 0.120460 F\n0.255004 0.204867 0.379541 F\n0.093222 0.906778 0.750000 F\n0.906778 0.093222 0.250000 F\n0.286343 0.684835 0.469663 F\n0.315165 0.713657 0.030338 F\n0.713657 0.315165 0.530338 F\n0.684835 0.286343 0.969663 F\n",
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{
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"structure_string": "Ac2 Mg1 Ga1\n1.0\n4.894019 -0.000000 2.825563\n1.631340 4.614125 2.825563\n-0.000000 -0.000000 5.651126\nAc Mg Ga\n2 1 1\ndirect\n0.750000 0.750001 0.749999 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500001 0.500000 Ga\n",
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{
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"created_at": "2022-09-04T14:37:13.909134Z",
"updated_at": "2022-09-04T14:37:13.909146Z",
"structure_string": "Sr8 Sn4\n1.0\n5.373053 -0.000000 0.000000\n-0.000000 8.309004 0.000000\n0.000000 0.000000 10.063290\nSr Sn\n8 4\ndirect\n0.250000 0.479296 0.182992 Sr\n0.750000 0.520703 0.817008 Sr\n0.250000 0.979296 0.317008 Sr\n0.750000 0.020703 0.682992 Sr\n0.750000 0.157914 0.074406 Sr\n0.250000 0.842085 0.925594 Sr\n0.750000 0.657914 0.425594 Sr\n0.250000 0.342085 0.574406 Sr\n0.250000 0.750459 0.605270 Sn\n0.750000 0.249541 0.394730 Sn\n0.250000 0.250459 0.894730 Sn\n0.750000 0.749540 0.105270 Sn\n",
"nsites": 12,
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"elements": [
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"formula_full": "Sr8 Sn4",
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"spacegroup": 62
},
{
"id": "jvasp-10211",
"created_at": "2022-09-04T14:37:29.747365Z",
"updated_at": "2022-09-04T14:37:29.747378Z",
"structure_string": "Ca2 Pd2 F8\n1.0\n5.055321 -0.000000 -2.340491\n-1.083590 4.937823 -2.340491\n-0.014110 -0.017542 6.599363\nCa Pd F\n2 2 8\ndirect\n0.250000 0.250000 0.500000 Ca\n0.750000 0.750000 0.500000 Ca\n-0.000000 0.500000 -0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.960045 0.460045 0.272855 F\n0.687190 0.187190 0.727145 F\n0.039955 0.539955 0.727145 F\n0.187190 0.039955 0.727145 F\n0.312810 0.812810 0.272855 F\n0.460045 0.312810 0.272855 F\n0.812810 0.960045 0.272855 F\n0.539955 0.687190 0.727145 F\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ca-F-Pd",
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"volume": 164.32003614903297,
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"formula_full": "Ca2 Pd2 F8",
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"spacegroup": 140
},
{
"id": "jvasp-104998",
"created_at": "2022-09-04T14:37:13.777311Z",
"updated_at": "2022-09-04T14:37:13.777325Z",
"structure_string": "Na3 Bi1 F6\n1.0\n5.421549 -0.000000 3.130133\n1.807183 5.111486 3.130133\n-0.000000 -0.000000 6.260266\nNa Bi F\n3 1 6\ndirect\n0.749999 0.750001 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.746591 0.253409 0.253409 F\n0.253409 0.253409 0.746591 F\n0.253408 0.746592 0.746591 F\n0.253408 0.746592 0.253409 F\n0.746591 0.253409 0.746591 F\n0.746590 0.746592 0.253408 F\n",
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"density": 3.751504543282276,
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"formula_full": "Na3 Bi1 F6",
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{
"id": "jvasp-21829",
"created_at": "2022-09-04T14:37:32.783963Z",
"updated_at": "2022-09-04T14:37:32.783996Z",
"structure_string": "Li2 Ca2 Ga2 F12\n1.0\n2.557848 -4.430322 0.000000\n2.557848 4.430322 0.000000\n-0.000000 -0.000000 9.803389\nLi Ca Ga F\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.985647 0.350947 0.639749 F\n0.350947 0.985647 0.139749 F\n0.365300 0.014354 0.639749 F\n0.365300 0.350947 0.860251 F\n0.649053 0.014354 0.860251 F\n0.634701 0.985647 0.360251 F\n0.350947 0.365300 0.360251 F\n0.014354 0.365300 0.139749 F\n0.014354 0.649053 0.360251 F\n0.985647 0.634701 0.860251 F\n0.649054 0.634700 0.639749 F\n0.634700 0.649054 0.139749 F\n",
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],
"chemical_system": "Ca-F-Ga-Li",
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"density_atomic": 0.08101328604608424,
"volume": 222.18577814212767,
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"formula_full": "Li2 Ca2 Ga2 F12",
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"formula_anonymous": "ABCD6",
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"spacegroup": 163
},
{
"id": "jvasp-34459",
"created_at": "2022-09-04T14:37:13.741797Z",
"updated_at": "2022-09-04T14:37:13.741823Z",
"structure_string": "Ba4 Zn4 Cl2 F14\n1.0\n0.000000 7.706369 0.018865\n5.854690 0.000000 0.000000\n0.000000 -2.598905 -8.622901\nBa Zn Cl F\n4 4 2 14\ndirect\n0.331888 0.750000 0.588946 Ba\n0.702284 0.250000 0.926423 Ba\n0.297715 0.750000 0.073577 Ba\n0.668111 0.250000 0.411054 Ba\n0.185923 0.250000 0.828327 Zn\n0.826518 0.750000 0.732452 Zn\n0.814076 0.750000 0.171672 Zn\n0.173481 0.250000 0.267547 Zn\n0.117905 0.250000 0.530320 Cl\n0.882094 0.750000 0.469679 Cl\n0.373858 0.006230 0.840883 F\n0.626141 0.506230 0.159116 F\n0.638261 0.000656 0.653547 F\n0.638261 0.499344 0.653547 F\n0.373858 0.493770 0.840883 F\n0.361738 -0.000656 0.346452 F\n0.361738 0.500656 0.346452 F\n0.740990 0.750000 0.930606 F\n0.006344 0.501842 0.832212 F\n0.259009 0.250000 0.069393 F\n0.626141 0.993770 0.159116 F\n0.006344 0.998158 0.832212 F\n0.993655 0.001842 0.167788 F\n0.993655 0.498158 0.167788 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.902744008743624,
"density_atomic": 0.061734037527033415,
"volume": 388.76446384201535,
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"formula_full": "Ba4 Zn4 Cl2 F14",
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"formula_anonymous": "AB2C2D7",
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"spacegroup": 11
},
{
"id": "jvasp-32953",
"created_at": "2022-09-04T14:37:14.458762Z",
"updated_at": "2022-09-04T14:37:14.458794Z",
"structure_string": "Cd2 In8 I12\n1.0\n9.091683 0.000000 -0.000000\n0.000000 9.091683 -0.000000\n-0.000000 -0.000000 9.803596\nCd In I\n2 8 12\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.854972 0.645028 0.750000 In\n0.854972 0.645028 0.250000 In\n0.645028 0.145028 0.750000 In\n0.645028 0.145028 0.250000 In\n0.145028 0.354972 0.250000 In\n0.145028 0.354972 0.750000 In\n0.354972 0.854972 0.250000 In\n0.354972 0.854972 0.750000 In\n0.352726 0.189988 0.500000 I\n0.810012 0.352726 0.500000 I\n0.500000 0.500000 0.205698 I\n0.000000 0.000000 0.705698 I\n0.647273 0.810012 0.500000 I\n0.852726 0.310012 0.000000 I\n0.000000 0.000000 0.294302 I\n0.689987 0.852726 0.000000 I\n0.147274 0.689987 0.000000 I\n0.500000 0.500000 0.794302 I\n0.189988 0.647273 0.500000 I\n0.310012 0.147274 0.000000 I\n",
"nsites": 22,
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"volume": 810.3524984547741,
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{
"id": "jvasp-80135",
"created_at": "2022-09-04T14:37:14.484495Z",
"updated_at": "2022-09-04T14:37:14.484515Z",
"structure_string": "Na1 Cd1 In2\n1.0\n-12.861880 2.547448 -3.265845\n-8.911538 1.381506 0.633775\n-7.894575 4.257913 -1.127657\nNa Cd In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.499999 0.000001 0.000000 Cd\n0.776166 -0.016592 -0.016592 In\n0.223833 0.016593 0.016593 In\n",
"nsites": 4,
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"spacegroup": 12
},
{
"id": "jvasp-57510",
"created_at": "2022-09-04T14:37:14.550039Z",
"updated_at": "2022-09-04T14:37:14.550065Z",
"structure_string": "Li2 Sc2 F8\n1.0\n4.566332 0.000045 -2.023682\n-0.896730 4.477454 -2.023666\n0.004554 0.005580 6.174328\nLi Sc F\n2 2 8\ndirect\n0.874994 0.624989 0.749987 Li\n0.125004 0.375009 0.250012 Li\n0.624996 0.874996 0.249995 Sc\n0.375002 0.125002 0.750004 Sc\n0.618964 0.257836 0.589802 F\n0.970835 0.831968 0.589804 F\n0.757837 0.470831 0.089810 F\n0.242161 0.529167 0.910189 F\n0.668024 0.881023 0.910188 F\n0.029164 0.168030 0.410195 F\n0.331975 0.118975 0.089811 F\n0.381034 0.742162 0.410197 F\n",
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{
"id": "jvasp-37543",
"created_at": "2022-09-04T14:37:29.853136Z",
"updated_at": "2022-09-04T14:37:29.853157Z",
"structure_string": "Li1 Yb3\n1.0\n-0.000000 4.107014 4.107014\n4.107014 0.000000 4.107014\n4.107014 4.107014 0.000000\nYb Li\n3 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.499998 0.499998 0.499998 Yb\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Li\n",
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},
{
"id": "jvasp-9087",
"created_at": "2022-09-04T14:37:32.847301Z",
"updated_at": "2022-09-04T14:37:32.847320Z",
"structure_string": "Cd8 Sb8\n1.0\n6.618534 -0.000000 0.000000\n0.000000 8.371657 0.000000\n0.000000 0.000000 8.666078\nCd Sb\n8 8\ndirect\n0.450024 0.122808 0.866656 Cd\n0.950024 0.377192 0.133344 Cd\n0.549975 0.622808 0.633344 Cd\n0.049976 0.877192 0.366656 Cd\n0.549975 0.877192 0.133344 Cd\n0.049976 0.622808 0.866656 Cd\n0.450024 0.377192 0.366656 Cd\n0.950024 0.122808 0.633344 Cd\n0.139408 0.074156 0.104181 Sb\n0.639408 0.425844 0.895820 Sb\n0.860592 0.574156 0.395820 Sb\n0.360592 0.925844 0.604181 Sb\n0.860592 0.925844 0.895820 Sb\n0.360592 0.574156 0.104181 Sb\n0.139408 0.425844 0.604181 Sb\n0.639408 0.074156 0.395820 Sb\n",
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"formula_full": "Cd8 Sb8",
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"spacegroup": 61
}
]
}