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{
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{
"id": "jvasp-29359",
"created_at": "2022-09-04T14:38:04.936229Z",
"updated_at": "2022-09-04T14:38:04.936264Z",
"structure_string": "Ga6 Te6\n1.0\n4.143339 -0.000000 0.000000\n-2.071669 8.511869 -2.169861\n0.000000 0.042521 10.574111\nGa Te\n6 6\ndirect\n0.136313 0.272626 0.417943 Ga\n0.863687 0.727374 0.582057 Ga\n0.240032 0.480065 0.299464 Ga\n0.759968 0.519935 0.700536 Ga\n0.563064 0.126129 0.082001 Ga\n0.436936 0.873871 0.917999 Ga\n0.156608 0.313216 0.049240 Te\n0.843392 0.686784 0.950760 Te\n0.158845 0.317690 0.678038 Te\n0.841155 0.682310 0.321962 Te\n0.538928 0.077857 0.327556 Te\n0.461072 0.922143 0.672444 Te\n",
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{
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"created_at": "2022-09-04T14:38:34.536122Z",
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"structure_string": "Ga6 Te6\n1.0\n4.143298 -0.000000 0.000000\n-2.071649 8.513650 -2.171211\n0.000000 0.041204 10.575395\nGa Te\n6 6\ndirect\n0.136297 0.272595 0.417897 Ga\n0.863702 0.727405 0.582103 Ga\n0.239995 0.479990 0.299481 Ga\n0.760005 0.520010 0.700519 Ga\n0.563075 0.126152 0.081963 Ga\n0.436924 0.873848 0.918036 Ga\n0.156610 0.313220 0.049241 Te\n0.843390 0.686779 0.950759 Te\n0.158897 0.317794 0.677983 Te\n0.841103 0.682205 0.322017 Te\n0.538943 0.077887 0.327490 Te\n0.461057 0.922113 0.672509 Te\n",
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"spacegroup": 12
},
{
"id": "jvasp-38040",
"created_at": "2022-09-04T14:37:54.008760Z",
"updated_at": "2022-09-04T14:37:54.008791Z",
"structure_string": "Ca6 In2 N1 F1\n1.0\n0.000002 4.928797 4.928806\n4.928797 0.000003 4.928805\n4.928802 4.928801 -0.000001\nCa In N F\n6 2 1 1\ndirect\n0.240744 0.759256 0.759256 Ca\n0.240744 0.759256 0.240745 Ca\n0.759256 0.240744 0.759255 Ca\n0.759255 0.759255 0.240746 Ca\n0.240745 0.240745 0.759255 Ca\n0.759255 0.240745 0.240744 Ca\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
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"elements": [
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"In",
"N",
"F"
],
"chemical_system": "Ca-F-In-N",
"density": 3.4886509061062196,
"density_atomic": 0.04175862987313465,
"volume": 239.4714584836866,
"volume_molar": 14.421308309912568,
"formula_full": "Ca6 In2 N1 F1",
"formula_reduced": "Ca6In2NF",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0486305992499999,
"spacegroup": 225
},
{
"id": "jvasp-94394",
"created_at": "2022-09-04T14:35:50.575796Z",
"updated_at": "2022-09-04T14:35:50.575811Z",
"structure_string": "Mg5 Zn1\n1.0\n3.180714 0.000000 0.000000\n-1.590357 2.754579 -0.000000\n0.000000 0.000000 14.716672\nMg Zn\n5 1\ndirect\n0.000000 0.000000 0.852319 Mg\n0.666666 0.333333 0.676311 Mg\n0.000000 0.000000 0.500000 Mg\n0.666666 0.333333 0.323689 Mg\n0.000000 0.000000 0.147681 Mg\n0.666666 0.333333 0.000000 Zn\n",
"nsites": 6,
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"elements": [
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"Zn"
],
"chemical_system": "Mg-Zn",
"density": 2.4073982099771483,
"density_atomic": 0.046533078704348634,
"volume": 128.9405336389076,
"volume_molar": 12.941634054050278,
"formula_full": "Mg5 Zn1",
"formula_reduced": "Mg5Zn",
"formula_anonymous": "AB5",
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"spacegroup": 187
},
{
"id": "jvasp-52302",
"created_at": "2022-09-04T14:36:17.621657Z",
"updated_at": "2022-09-04T14:36:17.621677Z",
"structure_string": "Li2 Ag4 F8\n1.0\n3.253589 -5.635382 -0.000000\n3.253589 5.635382 0.000000\n-0.000000 -3.756922 5.313089\nLi Ag F\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.750000 0.250000 Li\n0.125000 0.375000 0.625000 Ag\n0.625000 0.375000 0.625000 Ag\n0.625000 0.375000 0.125000 Ag\n0.625000 0.875000 0.625000 Ag\n0.359311 0.119771 0.880230 F\n0.369770 0.109312 0.369770 F\n0.880230 0.119771 0.359312 F\n0.880230 0.119771 0.880230 F\n0.369770 0.630230 0.890689 F\n0.369770 0.630230 0.369770 F\n0.880230 0.640689 0.880230 F\n0.890688 0.630230 0.369770 F\n",
"nsites": 14,
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"elements": [
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"density": 5.091069545662651,
"density_atomic": 0.07185630772223175,
"volume": 194.8332782992204,
"volume_molar": 8.380810190358277,
"formula_full": "Li2 Ag4 F8",
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},
{
"id": "jvasp-17171",
"created_at": "2022-09-04T14:37:39.666250Z",
"updated_at": "2022-09-04T14:37:39.666269Z",
"structure_string": "Ce1 Zn3 Pd2\n1.0\n2.658242 -4.604211 -0.000000\n2.658242 4.604211 -0.000000\n-0.000000 -0.000000 4.375558\nCe Zn Pd\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 -0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n-0.000000 0.500000 0.500000 Zn\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n",
"nsites": 6,
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],
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"volume": 107.10584559276818,
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"formula_full": "Ce1 Zn3 Pd2",
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"formula_anonymous": "AB2C3",
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"spacegroup": 191
},
{
"id": "jvasp-120868",
"created_at": "2022-09-04T14:38:49.489968Z",
"updated_at": "2022-09-04T14:38:49.490007Z",
"structure_string": "Ba1 Tl1 O1\n1.0\n3.876571 1.558759 0.000000\n1.366294 7.492722 0.000000\n0.000000 0.000000 3.914780\nBa Tl O\n1 1 1\ndirect\n-0.002605 -0.107134 0.000000 Ba\n-0.034197 0.425835 0.000000 Tl\n0.313305 0.081957 0.000000 O\n",
"nsites": 3,
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"elements": [
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"Tl",
"O"
],
"chemical_system": "Ba-O-Tl",
"density": 5.637107998443931,
"density_atomic": 0.028470677080618227,
"volume": 105.37157200389477,
"volume_molar": 21.152081290330983,
"formula_full": "Ba1 Tl1 O1",
"formula_reduced": "BaTlO",
"formula_anonymous": "ABC",
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"spacegroup": 25
},
{
"id": "jvasp-115167",
"created_at": "2022-09-04T14:38:44.616901Z",
"updated_at": "2022-09-04T14:38:44.616928Z",
"structure_string": "K2 Te1\n1.0\n6.903409 0.797752 -1.348877\n-2.219122 -3.597213 1.596970\n1.405037 1.811513 -6.689690\nK Te\n2 1\ndirect\n0.203251 0.166750 0.306209 K\n0.703046 0.166483 0.806171 K\n0.703326 0.166764 0.306146 Te\n",
"nsites": 3,
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"elements": [
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],
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"density": 2.5368768146112477,
"density_atomic": 0.02227067299505761,
"volume": 134.70630190052051,
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"formula_full": "K2 Te1",
"formula_reduced": "K2Te",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0491566666666667,
"spacegroup": 123
},
{
"id": "jvasp-50736",
"created_at": "2022-09-04T14:36:59.948021Z",
"updated_at": "2022-09-04T14:36:59.948039Z",
"structure_string": "Li2 Ag4 F8\n1.0\n5.709910 0.000001 0.000002\n-2.854956 6.675850 -0.061859\n-0.000002 2.489481 5.138633\nLi Ag F\n2 4 8\ndirect\n0.375000 0.250000 0.874999 Li\n0.625000 0.750000 0.125000 Li\n-0.000000 0.500000 -0.000000 Ag\n-0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.000000 0.499999 Ag\n0.063563 0.200321 0.085272 F\n0.363243 0.799680 0.285592 F\n0.214408 0.299680 0.563563 F\n0.414728 0.700321 0.863243 F\n0.585272 0.299679 0.136756 F\n0.785592 0.700321 0.436436 F\n0.636757 0.200321 0.714407 F\n0.936437 0.799680 0.914727 F\n",
"nsites": 14,
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"density": 5.041311251275947,
"density_atomic": 0.07115400984923756,
"volume": 196.75630410237542,
"volume_molar": 8.463529705156217,
"formula_full": "Li2 Ag4 F8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 88
},
{
"id": "jvasp-93827",
"created_at": "2022-09-04T14:36:17.660116Z",
"updated_at": "2022-09-04T14:36:17.660145Z",
"structure_string": "Lu2 Ga4\n1.0\n-4.159684 0.000000 0.000000\n-2.079842 -3.400123 4.080766\n-2.079842 3.400123 4.080766\nLu Ga\n2 4\ndirect\n0.563477 0.686522 0.186522 Lu\n0.436520 0.313479 0.813479 Lu\n0.158444 0.290801 0.392309 Ga\n0.841553 0.709200 0.607692 Ga\n0.841554 0.107691 0.209199 Ga\n0.158443 0.892310 0.790802 Ga\n",
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"density": 9.045923947276755,
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"volume": 115.43211563349053,
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"formula_full": "Lu2 Ga4",
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"spacegroup": 74
},
{
"id": "jvasp-16448",
"created_at": "2022-09-04T14:37:54.857474Z",
"updated_at": "2022-09-04T14:37:54.857484Z",
"structure_string": "Mg6 Au2\n1.0\n2.303722 -3.990164 0.000000\n2.303722 3.990164 0.000000\n-0.000000 0.000000 9.510115\nMg Au\n6 2\ndirect\n0.333333 0.666666 0.089959 Mg\n0.666666 0.333333 0.589959 Mg\n0.333333 0.666666 0.750000 Mg\n0.666666 0.333333 0.250000 Mg\n0.333333 0.666666 0.410041 Mg\n0.666666 0.333333 0.910041 Mg\n0.000000 0.000000 0.250000 Au\n0.000000 0.000000 0.750000 Au\n",
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"volume": 174.83830200213598,
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{
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"structure_string": "Mg6 Au2\n1.0\n2.303722 -3.990164 -0.000000\n2.303722 3.990164 -0.000000\n-0.000000 0.000000 9.510115\nMg Au\n6 2\ndirect\n0.333333 0.666666 0.089959 Mg\n0.666666 0.333333 0.589959 Mg\n0.333333 0.666666 0.750000 Mg\n0.666666 0.333333 0.250000 Mg\n0.333333 0.666666 0.410041 Mg\n0.666666 0.333333 0.910041 Mg\n0.000000 0.000000 0.250000 Au\n0.000000 0.000000 0.750000 Au\n",
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}