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{
"id": "jvasp-77457",
"created_at": "2022-09-04T14:38:10.200062Z",
"updated_at": "2022-09-04T14:38:10.200091Z",
"structure_string": "Li1 Ca2 Ag1\n1.0\n-13.935558 2.847807 -10.370923\n-7.975264 1.175267 -2.701055\n-7.613287 4.010226 -4.806801\nLi Ca Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.661570 0.823064 0.176939 Ca\n0.338427 0.176938 0.823065 Ca\n0.499999 0.000001 0.000001 Ag\n",
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{
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"structure_string": "Na3 Ge1\n1.0\n4.486173 -0.000000 2.590093\n1.495391 4.229605 2.590093\n-0.000000 -0.000000 5.180187\nNa Ge\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.749999 0.750000 Na\n0.500000 0.499999 0.500000 Na\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "jvasp-109230",
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"structure_string": "K2 Li1 Bi1 Br6\n1.0\n6.741386 -0.000000 3.892141\n2.247129 6.355839 3.892141\n-0.000000 -0.000000 7.784282\nK Li Bi Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.741791 0.258209 0.258209 Br\n0.258209 0.258209 0.741791 Br\n0.258209 0.741791 0.741790 Br\n0.258209 0.741791 0.258209 Br\n0.741791 0.258209 0.741790 Br\n0.741791 0.741791 0.258209 Br\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.029981914199891532,
"volume": 333.5344078876784,
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"formula_full": "K2 Li1 Bi1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-109147",
"created_at": "2022-09-04T14:38:26.868011Z",
"updated_at": "2022-09-04T14:38:26.868042Z",
"structure_string": "Sr2 Mg3 In5\n1.0\n4.681353 -0.000000 0.000000\n0.000000 4.681353 0.000000\n0.000000 0.000000 12.797767\nSr Mg In\n2 3 5\ndirect\n0.500000 0.000000 0.750193 Sr\n-0.000000 0.500000 0.249807 Sr\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.142004 In\n-0.000000 0.500000 0.635875 In\n-0.000000 0.500000 0.857996 In\n0.500000 0.000000 0.364125 In\n0.500000 0.500000 -0.000000 In\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.868255448248284,
"density_atomic": 0.03565521173752288,
"volume": 280.4639073136168,
"volume_molar": 16.889931279421937,
"formula_full": "Sr2 Mg3 In5",
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"formula_anonymous": "A2B3C5",
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"spacegroup": 115
},
{
"id": "jvasp-109236",
"created_at": "2022-09-04T14:38:27.555941Z",
"updated_at": "2022-09-04T14:38:27.555961Z",
"structure_string": "K2 Hg1 Sb1 F6\n1.0\n5.767211 -0.000000 3.329701\n1.922404 5.437378 3.329701\n-0.000000 -0.000000 6.659401\nK Hg Sb 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 Hg\n0.000000 0.000000 0.000000 Sb\n0.773274 0.226726 0.226726 F\n0.226725 0.226726 0.773274 F\n0.226725 0.773275 0.773274 F\n0.226725 0.773275 0.226726 F\n0.773274 0.226726 0.773274 F\n0.773274 0.773275 0.226726 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 4.091430611500497,
"density_atomic": 0.047886099816593405,
"volume": 208.82886763174682,
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"formula_full": "K2 Hg1 Sb1 F6",
"formula_reduced": "K2HgSbF6",
"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-3057",
"created_at": "2022-09-04T14:37:01.527002Z",
"updated_at": "2022-09-04T14:37:01.527027Z",
"structure_string": "Rb2 Ca2 Sb2\n1.0\n5.349519 0.000000 0.000000\n0.000000 5.349519 0.000000\n0.000000 0.000000 8.445083\nRb Ca Sb\n2 2 2\ndirect\n0.000000 0.500000 0.635253 Rb\n0.500000 0.000000 0.364746 Rb\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.802106 Sb\n0.000000 0.500000 0.197893 Sb\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.3984431086036513,
"density_atomic": 0.024826635006460505,
"volume": 241.67592581268673,
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"formula_full": "Rb2 Ca2 Sb2",
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},
{
"id": "jvasp-105295",
"created_at": "2022-09-04T14:36:56.295121Z",
"updated_at": "2022-09-04T14:36:56.295131Z",
"structure_string": "Rb3 Nd1 F6\n1.0\n6.211025 0.139612 -3.313182\n-2.174791 5.819502 -3.313182\n-0.094562 -0.139612 7.038826\nRb Nd F\n3 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500001 Rb\n0.500000 0.500000 -0.000000 Rb\n0.000000 0.000000 0.000000 Nd\n0.000000 0.315246 0.315246 F\n0.000000 0.684755 0.684755 F\n0.315245 0.000000 0.315246 F\n0.684754 0.000000 0.684755 F\n0.236397 0.236397 -0.000000 F\n0.763602 0.763602 -0.000000 F\n",
"nsites": 10,
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],
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"density": 3.4060624880547508,
"density_atomic": 0.03985689876657921,
"volume": 250.8975938786586,
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"formula_full": "Rb3 Nd1 F6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 139
},
{
"id": "jvasp-4002",
"created_at": "2022-09-04T14:36:54.962953Z",
"updated_at": "2022-09-04T14:36:54.962972Z",
"structure_string": "Na4 Br2 O1\n1.0\n4.320770 0.000000 -1.253925\n-0.363900 4.305419 -1.253925\n0.006060 0.006593 8.092089\nNa Br O\n4 2 1\ndirect\n0.153100 0.153100 0.306201 Na\n0.000000 0.500000 0.000000 Na\n0.846899 0.846899 0.693800 Na\n0.500000 -0.000000 0.000000 Na\n0.349004 0.349004 0.698009 Br\n0.650996 0.650996 0.301992 Br\n0.000000 0.000000 0.000000 O\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Br-Na-O",
"density": 2.952310356183294,
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"formula_full": "Na4 Br2 O1",
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},
{
"id": "jvasp-105025",
"created_at": "2022-09-04T14:36:43.043843Z",
"updated_at": "2022-09-04T14:36:43.043873Z",
"structure_string": "K2 Sc1 Cu1 Cl6\n1.0\n6.094370 -0.000000 3.518586\n2.031457 5.745828 3.518586\n-0.000000 -0.000000 7.037173\nK Sc Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Cu\n0.750750 0.249250 0.249251 Cl\n0.249250 0.249250 0.750749 Cl\n0.249251 0.750750 0.750750 Cl\n0.249251 0.750750 0.249251 Cl\n0.750750 0.249250 0.750750 Cl\n0.750750 0.750750 0.249251 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.6915065786981383,
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"volume": 246.42210696059868,
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},
{
"id": "jvasp-79894",
"created_at": "2022-09-04T14:36:43.046511Z",
"updated_at": "2022-09-04T14:36:43.046540Z",
"structure_string": "Yb2 Cd1 Ge1\n1.0\n-0.000000 3.629269 3.629269\n3.629269 -0.000000 3.629269\n3.629269 3.629269 0.000000\nYb Cd Ge\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Ge\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.224934147266048,
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"volume": 95.60651175420132,
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},
{
"id": "jvasp-104541",
"created_at": "2022-09-04T14:36:49.096995Z",
"updated_at": "2022-09-04T14:36:49.097016Z",
"structure_string": "Rb2 Li1 Al1 F6\n1.0\n4.958634 -0.000000 2.862869\n1.652878 4.675045 2.862869\n-0.000000 -0.000000 5.725737\nRb Li Al F\n2 1 1 6\ndirect\n0.750000 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.499999 0.500001 Li\n0.000000 0.000000 0.000000 Al\n0.771355 0.228644 0.228645 F\n0.228645 0.228644 0.771356 F\n0.228645 0.771355 0.771356 F\n0.228645 0.771355 0.228645 F\n0.771355 0.228644 0.771356 F\n0.771355 0.771355 0.228646 F\n",
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],
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"density_atomic": 0.07533915672331755,
"volume": 132.7331023457685,
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},
{
"id": "jvasp-49631",
"created_at": "2022-09-04T14:36:42.647820Z",
"updated_at": "2022-09-04T14:36:42.647846Z",
"structure_string": "Mg4 Sb4 F20\n1.0\n0.000000 5.607307 0.028622\n10.070110 0.000000 0.000000\n0.000000 -4.020165 -6.900382\nMg Sb F\n4 4 20\ndirect\n0.470083 0.026358 0.189150 Mg\n0.529917 0.526358 0.310850 Mg\n0.529916 0.973642 0.810850 Mg\n0.470083 0.473642 0.689150 Mg\n0.052122 0.777933 0.327783 Sb\n0.947878 0.277933 0.172217 Sb\n0.947878 0.222067 0.672217 Sb\n0.052122 0.722067 0.827783 Sb\n0.195575 0.082459 0.651759 F\n0.161800 0.155006 0.054575 F\n0.838200 0.655006 0.445425 F\n0.691579 0.176565 0.385007 F\n0.161799 0.344994 0.554575 F\n0.308422 0.676565 0.114993 F\n0.804424 0.582459 0.848240 F\n0.838200 0.844994 0.945425 F\n0.804425 0.917541 0.348241 F\n0.644753 0.100498 0.037253 F\n0.355246 0.899502 0.962747 F\n0.644753 0.399502 0.537253 F\n0.691578 0.323435 0.885007 F\n0.355247 0.600498 0.462747 F\n0.282443 0.560588 0.811991 F\n0.717556 0.060588 0.688009 F\n0.717557 0.439412 0.188009 F\n0.282443 0.939412 0.311991 F\n0.195576 0.417541 0.151760 F\n0.308421 0.823435 0.614993 F\n",
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}
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}