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{
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{
"id": "jvasp-116990",
"created_at": "2022-09-04T14:38:47.781356Z",
"updated_at": "2022-09-04T14:38:47.781382Z",
"structure_string": "Ca6 Ge4 Au18\n1.0\n4.532002 -0.000000 0.000000\n0.000000 9.434677 0.000000\n-0.000000 -0.000000 13.680327\nCa Ge Au\n6 4 18\ndirect\n-0.000000 0.991021 0.184392 Ca\n-0.000000 0.008980 0.815608 Ca\n0.500000 0.508980 0.684392 Ca\n0.500000 0.491021 0.315608 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.500000 0.838298 0.314986 Ge\n0.500000 0.161703 0.685014 Ge\n-0.000000 0.338297 0.185014 Ge\n-0.000000 0.661703 0.814986 Ge\n-0.000000 0.733791 0.363912 Au\n0.500000 0.099761 0.339222 Au\n0.500000 0.900240 0.660778 Au\n-0.000000 0.400240 0.839222 Au\n-0.000000 0.599761 0.160778 Au\n0.500000 0.766210 0.863912 Au\n0.500000 0.233791 0.136088 Au\n-0.000000 0.266210 0.636088 Au\n0.500000 0.711430 0.497461 Au\n0.500000 0.224910 0.867631 Au\n-0.000000 0.724910 0.632369 Au\n-0.000000 0.275090 0.367631 Au\n0.500000 0.000000 -0.000000 Au\n0.500000 0.288570 0.502539 Au\n-0.000000 0.788570 0.997461 Au\n-0.000000 0.211430 0.002539 Au\n0.500000 0.775090 0.132369 Au\n-0.000000 0.500000 0.500000 Au\n",
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{
"id": "jvasp-23701",
"created_at": "2022-09-04T14:37:37.131239Z",
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"structure_string": "Sr2 In8 Ir2\n1.0\n4.361970 0.000000 0.000000\n0.000000 7.767184 -0.000000\n0.000000 0.000000 8.738051\nSr In Ir\n2 8 2\ndirect\n0.000000 0.394921 0.250000 Sr\n0.000000 0.605079 0.750000 Sr\n0.000000 0.000000 0.000000 In\n0.500000 0.310965 0.565492 In\n0.500000 0.062493 0.250000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.937507 0.750000 In\n0.500000 0.310965 0.934507 In\n0.500000 0.689035 0.065492 In\n0.500000 0.689035 0.434508 In\n0.000000 0.807899 0.250000 Ir\n0.000000 0.192101 0.750000 Ir\n",
"nsites": 12,
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"elements": [
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"In",
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"density": 8.291378495196248,
"density_atomic": 0.04053408772705853,
"volume": 296.04712164249355,
"volume_molar": 14.856978651032822,
"formula_full": "Sr2 In8 Ir2",
"formula_reduced": "SrIn4Ir",
"formula_anonymous": "ABC4",
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"spacegroup": 51
},
{
"id": "jvasp-42854",
"created_at": "2022-09-04T14:36:11.089515Z",
"updated_at": "2022-09-04T14:36:11.089540Z",
"structure_string": "Ag1 Hg1 Pd2\n1.0\n-0.000001 3.250592 3.250591\n3.250591 0.000000 3.250591\n3.250591 3.250592 -0.000001\nAg Hg Pd\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Ag\n0.750000 0.750001 0.750000 Hg\n0.499999 0.499999 0.499999 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"Pd"
],
"chemical_system": "Ag-Hg-Pd",
"density": 12.601379016299163,
"density_atomic": 0.058229457329788514,
"volume": 68.69375370176625,
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"formula_full": "Ag1 Hg1 Pd2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-117718",
"created_at": "2022-09-04T14:38:53.449194Z",
"updated_at": "2022-09-04T14:38:53.449215Z",
"structure_string": "Bi1 O1 F2\n1.0\n3.516459 -2.129211 0.154582\n3.516459 2.129211 0.154582\n-0.461581 0.000000 4.109229\nBi O F\n1 1 2\ndirect\n-0.089918 0.089918 0.000000 Bi\n0.838322 0.161678 0.499999 O\n0.537604 0.795009 0.939880 F\n0.204992 0.462397 0.060118 F\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.061750932959199,
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"volume": 61.83776979317809,
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"formula_full": "Bi1 O1 F2",
"formula_reduced": "BiOF2",
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"spacegroup": 5
},
{
"id": "jvasp-49210",
"created_at": "2022-09-04T14:38:30.177100Z",
"updated_at": "2022-09-04T14:38:30.177116Z",
"structure_string": "Na12 Mn2 Te8\n1.0\n5.009161 -8.676121 -0.000000\n5.009161 8.676121 0.000000\n0.000000 0.000000 7.672733\nNa Mn Te\n12 2 8\ndirect\n0.298519 0.149260 0.456600 Na\n0.946908 0.473454 0.129114 Na\n0.473454 0.946908 0.629114 Na\n0.526546 0.053092 0.129114 Na\n0.526546 0.473454 0.129114 Na\n0.053092 0.526546 0.629114 Na\n0.473454 0.526546 0.629114 Na\n0.850740 0.149260 0.456600 Na\n0.850740 0.701481 0.456600 Na\n0.149260 0.298519 0.956599 Na\n0.149260 0.850740 0.956599 Na\n0.701481 0.850740 0.956599 Na\n0.666667 0.333333 0.748130 Mn\n0.333333 0.666667 0.248130 Mn\n0.815276 0.184724 0.858523 Te\n0.666667 0.333333 0.392457 Te\n0.333333 0.666667 0.892457 Te\n0.369449 0.184724 0.858523 Te\n0.184724 0.815276 0.358523 Te\n0.184724 0.369449 0.358523 Te\n0.815276 0.630551 0.858523 Te\n0.630551 0.815276 0.358523 Te\n",
"nsites": 22,
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"Mn",
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"density": 3.502149053156555,
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{
"id": "jvasp-41937",
"created_at": "2022-09-04T14:37:40.171438Z",
"updated_at": "2022-09-04T14:37:40.171466Z",
"structure_string": "Li1 Ca2 Al1\n1.0\n-0.000000 3.779002 3.779002\n3.779002 -0.000000 3.779002\n3.779002 3.779002 0.000000\nLi Ca Al\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.249999 0.249999 0.249999 Al\n",
"nsites": 4,
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"Ca",
"Al"
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"density": 1.755058857618484,
"density_atomic": 0.03705942104807364,
"volume": 107.93476764818271,
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"formula_full": "Li1 Ca2 Al1",
"formula_reduced": "LiCa2Al",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-91821",
"created_at": "2022-09-04T14:35:57.363243Z",
"updated_at": "2022-09-04T14:35:57.363259Z",
"structure_string": "Rb1 Mg6 W1\n1.0\n6.554718 -1.756536 0.000000\n-4.798564 8.311355 0.000000\n0.000000 0.000000 4.263350\nRb Mg W\n1 6 1\ndirect\n0.250001 0.375001 0.250000 Rb\n0.749938 0.374955 0.250000 Mg\n0.749939 0.874981 0.250000 Mg\n0.249997 0.081919 0.750000 Mg\n0.249997 0.668079 0.750000 Mg\n0.663984 0.081993 0.750000 Mg\n0.836084 0.668041 0.750000 Mg\n0.250058 0.875028 0.250000 W\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.511261928296806,
"density_atomic": 0.04074851981147419,
"volume": 196.32614968623514,
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"formula_full": "Rb1 Mg6 W1",
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"formula_anonymous": "ABC6",
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"spacegroup": 123
},
{
"id": "jvasp-91909",
"created_at": "2022-09-04T14:36:05.171005Z",
"updated_at": "2022-09-04T14:36:05.171027Z",
"structure_string": "Rb1 Mg6 W1\n1.0\n6.555231 -1.757263 0.000000\n-4.799449 8.312889 0.000000\n0.000000 0.000000 4.262857\nRb Mg W\n1 6 1\ndirect\n0.250061 0.375031 0.250000 Rb\n0.749903 0.374885 0.250000 Mg\n0.749903 0.875018 0.250000 Mg\n0.249995 0.081936 0.750001 Mg\n0.249995 0.668061 0.750001 Mg\n0.663896 0.081949 0.750001 Mg\n0.836151 0.668076 0.750001 Mg\n0.250097 0.875048 0.250000 W\n",
"nsites": 8,
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},
{
"id": "jvasp-117444",
"created_at": "2022-09-04T14:38:26.609917Z",
"updated_at": "2022-09-04T14:38:26.609949Z",
"structure_string": "Li3 Mn1 F7\n1.0\n5.068513 -0.029491 2.388897\n1.502989 4.840632 2.388897\n-0.040282 -0.029491 5.603127\nLi Mn F\n3 1 7\ndirect\n0.621292 0.100465 0.621293 Li\n0.100465 0.621292 0.621293 Li\n0.621292 0.621292 0.100466 Li\n0.002634 0.002634 0.002634 Mn\n0.783764 0.211137 0.783765 F\n0.211137 0.783764 0.783765 F\n0.783764 0.783764 0.211137 F\n0.743928 0.743928 0.743929 F\n0.232309 0.790235 0.232310 F\n0.232309 0.232309 0.790235 F\n0.790234 0.232309 0.232310 F\n",
"nsites": 11,
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"elements": [
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"density": 2.50388413933231,
"density_atomic": 0.07945689843777916,
"volume": 138.43983614102234,
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"formula_full": "Li3 Mn1 F7",
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"formula_anonymous": "AB3C7",
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{
"id": "jvasp-39331",
"created_at": "2022-09-04T14:38:00.400889Z",
"updated_at": "2022-09-04T14:38:00.400911Z",
"structure_string": "Nd2 Cd1 Hg1\n1.0\n-0.000000 3.824379 3.824379\n3.824379 -0.000000 3.824379\n3.824379 3.824379 0.000000\nNd Cd Hg\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.249999 0.249999 0.249999 Cd\n0.750000 0.750000 0.750000 Hg\n",
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"spacegroup": 225
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{
"id": "jvasp-2832",
"created_at": "2022-09-04T14:36:58.474322Z",
"updated_at": "2022-09-04T14:36:58.474350Z",
"structure_string": "Pd1 Pt1 F6\n1.0\n4.509842 0.006694 3.339407\n1.686206 4.182755 3.339407\n0.009900 0.006694 5.611615\nPd Pt F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Pd\n0.500001 0.499999 0.500000 Pt\n0.094033 0.434658 0.731641 F\n0.434660 0.731640 0.094033 F\n0.268360 0.905966 0.565341 F\n0.565342 0.268357 0.905968 F\n0.905969 0.565340 0.268359 F\n0.731642 0.094031 0.434659 F\n",
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"density": 6.534152844075586,
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"volume": 105.59053813095898,
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"formula_full": "Pd1 Pt1 F6",
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{
"id": "jvasp-110928",
"created_at": "2022-09-04T14:38:38.447013Z",
"updated_at": "2022-09-04T14:38:38.447044Z",
"structure_string": "Rb2 Fe2 Cl6\n1.0\n7.028207 0.000000 0.000000\n-3.514103 6.086606 0.000000\n0.000000 0.000000 5.750758\nRb Fe Cl\n2 2 6\ndirect\n0.333334 0.666667 0.750000 Rb\n0.666667 0.333334 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.164568 0.329136 0.250000 Cl\n0.835433 0.670865 0.750000 Cl\n0.670865 0.835433 0.250000 Cl\n0.329136 0.164568 0.750000 Cl\n0.164569 0.835433 0.250000 Cl\n0.835433 0.164568 0.750000 Cl\n",
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