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{
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{
"id": "jvasp-80716",
"created_at": "2022-09-04T14:37:13.373458Z",
"updated_at": "2022-09-04T14:37:13.373485Z",
"structure_string": "Na1 Hg2 Pd1\n1.0\n-11.903757 2.082643 -3.471701\n-7.649070 -0.176512 0.458295\n-6.158718 4.038843 -2.123072\nNa Hg Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.629446 0.080431 0.080430 Hg\n0.370555 0.919568 0.919568 Hg\n0.500000 0.000000 -0.000000 Pd\n",
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{
"id": "jvasp-17816",
"created_at": "2022-09-04T14:37:30.137852Z",
"updated_at": "2022-09-04T14:37:30.137873Z",
"structure_string": "Yb2 In4 Au2\n1.0\n4.562113 0.000000 -0.000000\n-2.281057 5.367689 -0.000000\n0.000000 0.000000 7.713363\nYb In Au\n2 4 2\ndirect\n0.922551 0.845104 0.250000 Yb\n0.077448 0.154896 0.750000 Yb\n0.366423 0.732849 0.548838 In\n0.633576 0.267151 0.451162 In\n0.366423 0.732849 0.951162 In\n0.633576 0.267151 0.048838 In\n0.789977 0.579955 0.750000 Au\n0.210022 0.420045 0.250000 Au\n",
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"formula_full": "Yb2 In4 Au2",
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{
"id": "jvasp-36001",
"created_at": "2022-09-04T14:37:13.459679Z",
"updated_at": "2022-09-04T14:37:13.459715Z",
"structure_string": "Na1 Li1 I1 Cl1\n1.0\n4.051373 0.000000 0.000000\n0.000000 4.051373 -0.000000\n-0.000000 0.000000 6.098731\nNa Li I Cl\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.189759086037786,
"density_atomic": 0.0399591327793592,
"volume": 100.10227254146496,
"volume_molar": 15.07074939101462,
"formula_full": "Na1 Li1 I1 Cl1",
"formula_reduced": "NaLiICl",
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},
{
"id": "jvasp-79398",
"created_at": "2022-09-04T14:37:13.644186Z",
"updated_at": "2022-09-04T14:37:13.644213Z",
"structure_string": "Tm2 Zn1 Hg1\n1.0\n-0.000126 3.582891 3.582891\n3.582891 -0.000126 3.582891\n3.582891 3.582891 -0.000126\nTm Zn Hg\n2 1 1\ndirect\n0.000004 0.000004 0.000004 Tm\n0.499994 0.499994 0.499994 Tm\n0.749998 0.749998 0.749998 Zn\n0.250004 0.250004 0.250004 Hg\n",
"nsites": 4,
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"elements": [
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"Zn",
"Hg"
],
"chemical_system": "Hg-Tm-Zn",
"density": 10.900263682026528,
"density_atomic": 0.04348167830413134,
"volume": 91.99276927680012,
"volume_molar": 13.849835137177344,
"formula_full": "Tm2 Zn1 Hg1",
"formula_reduced": "Tm2ZnHg",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-82068",
"created_at": "2022-09-04T14:37:13.771411Z",
"updated_at": "2022-09-04T14:37:13.771451Z",
"structure_string": "Rb2 Na1 Hg1\n1.0\n-15.159398 4.229011 -1.846334\n-10.961847 1.135321 1.989965\n-9.095614 6.413821 -1.242443\nRb Na Hg\n2 1 1\ndirect\n0.749658 0.000263 0.000262 Rb\n0.250341 -0.000262 -0.000262 Rb\n0.000000 0.000000 0.000000 Na\n0.500000 0.000001 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Na",
"Hg"
],
"chemical_system": "Hg-Na-Rb",
"density": 3.4214664647655115,
"density_atomic": 0.020891001231370825,
"volume": 191.46999972377716,
"volume_molar": 28.82648224134368,
"formula_full": "Rb2 Na1 Hg1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-82020",
"created_at": "2022-09-04T14:37:13.532014Z",
"updated_at": "2022-09-04T14:37:13.532041Z",
"structure_string": "K1 Ba1 Au2\n1.0\n-10.518711 -0.000000 -6.072980\n-7.448699 0.380112 0.755565\n-6.168324 4.001562 -1.462111\nK Ba Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 -0.000000 0.000000 Ba\n0.749422 -0.000000 0.000000 Au\n0.250578 -0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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"Ba",
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],
"chemical_system": "Au-Ba-K",
"density": 4.633042036412186,
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"volume": 204.42345673111726,
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"formula_full": "K1 Ba1 Au2",
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},
{
"id": "jvasp-53161",
"created_at": "2022-09-04T14:37:33.681552Z",
"updated_at": "2022-09-04T14:37:33.681583Z",
"structure_string": "Rb2 Bi2 F6\n1.0\n4.971538 0.006454 1.501355\n-0.645811 5.179750 -0.031704\n2.319131 -0.855871 8.218059\nRb Bi F\n2 2 6\ndirect\n0.508605 0.492179 0.373691 Rb\n-0.007145 0.006952 0.375966 Rb\n0.924986 -0.015704 -0.064277 Bi\n0.576378 0.514749 0.813964 Bi\n0.910100 0.533231 0.498796 F\n0.502664 0.270046 0.049039 F\n-0.001391 0.228933 0.700646 F\n0.098110 0.676458 0.049596 F\n0.591286 -0.034081 0.250919 F\n0.403296 0.822630 0.700122 F\n",
"nsites": 10,
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"elements": [
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"Bi",
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],
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"density": 6.006451296956236,
"density_atomic": 0.05146162113556842,
"volume": 194.3195682401144,
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"formula_full": "Rb2 Bi2 F6",
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"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-35496",
"created_at": "2022-09-04T14:37:30.183390Z",
"updated_at": "2022-09-04T14:37:30.183411Z",
"structure_string": "Tl2 Cu1 F4\n1.0\n4.142786 -0.000000 -0.000000\n-0.000000 4.142786 -0.000000\n-2.071392 -2.071392 6.859882\nTl Cu F\n2 1 4\ndirect\n0.352733 0.352733 0.705466 Tl\n0.647268 0.647268 0.294533 Tl\n0.000000 0.000000 0.000000 Cu\n0.144011 0.144011 0.288021 F\n0.855991 0.855991 0.711979 F\n0.000000 0.500001 0.000000 F\n0.500001 0.000000 0.000000 F\n",
"nsites": 7,
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],
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"density_atomic": 0.059456096775573376,
"volume": 117.73393107897124,
"volume_molar": 10.128718645510048,
"formula_full": "Tl2 Cu1 F4",
"formula_reduced": "Tl2CuF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-105489",
"created_at": "2022-09-04T14:37:13.564523Z",
"updated_at": "2022-09-04T14:37:13.564545Z",
"structure_string": "Hg2 Te1 Se1\n1.0\n4.371359 0.003323 6.578300\n1.988854 3.892718 6.578300\n0.005425 0.003323 7.898277\nHg Te Se\n2 1 1\ndirect\n0.004755 0.004755 0.004755 Hg\n0.495569 0.495569 0.495571 Hg\n0.624058 0.624058 0.624060 Te\n0.125616 0.125616 0.125616 Se\n",
"nsites": 4,
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],
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"density": 7.522311823924302,
"density_atomic": 0.02981565844600608,
"volume": 134.15769459674016,
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"formula_full": "Hg2 Te1 Se1",
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"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-3981",
"created_at": "2022-09-04T14:37:13.584549Z",
"updated_at": "2022-09-04T14:37:13.584568Z",
"structure_string": "K4 Cd1 P2\n1.0\n5.644772 -0.000000 0.000000\n-2.822386 4.593072 -1.673278\n0.000000 0.034435 9.615825\nK Cd P\n4 1 2\ndirect\n0.392219 0.784439 0.676478 K\n0.207805 0.415611 0.123575 K\n0.792193 0.584388 0.876424 K\n0.607779 0.215559 0.323521 K\n-0.000000 -0.000000 0.500000 Cd\n0.910641 0.821285 0.232154 P\n0.089357 0.178713 0.767845 P\n",
"nsites": 7,
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"elements": [
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],
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"density": 2.2001322761177193,
"density_atomic": 0.028041136932623174,
"volume": 249.6332447867394,
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"formula_full": "K4 Cd1 P2",
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"formula_anonymous": "AB2C4",
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"spacegroup": 166
},
{
"id": "jvasp-58367",
"created_at": "2022-09-04T14:37:13.107399Z",
"updated_at": "2022-09-04T14:37:13.107411Z",
"structure_string": "Rb4 Li4 F8\n1.0\n5.791600 -0.000000 0.546764\n2.895800 5.553491 0.273381\n0.066391 0.000000 7.835210\nRb Li F\n4 4 8\ndirect\n0.324313 0.817976 0.568482 Rb\n0.857710 0.817976 0.931517 Rb\n0.675687 0.182023 0.431518 Rb\n0.142290 0.182023 0.068482 Rb\n0.440746 0.604869 0.139206 Li\n0.559254 0.395131 0.860794 Li\n0.045616 0.395131 0.639206 Li\n0.954384 0.604869 0.360793 Li\n0.114013 0.771973 0.250000 F\n0.316869 0.366262 0.750000 F\n0.885987 0.228026 0.750000 F\n0.683131 0.633738 0.250000 F\n0.150571 0.277870 0.415114 F\n0.571560 0.277870 0.084885 F\n0.849429 0.722130 0.584885 F\n0.428440 0.722130 0.915114 F\n",
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},
{
"id": "jvasp-21821",
"created_at": "2022-09-04T14:37:30.065059Z",
"updated_at": "2022-09-04T14:37:30.065090Z",
"structure_string": "Sr2 Ga4 Au4\n1.0\n4.561038 0.000000 0.000000\n0.000000 4.561038 0.000000\n0.000000 0.000000 10.521191\nSr Ga Au\n2 4 4\ndirect\n0.500000 0.000000 0.750873 Sr\n0.000000 0.500000 0.249127 Sr\n0.500000 0.000000 0.125377 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.874623 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.629857 Au\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n0.500000 0.000000 0.370143 Au\n",
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"formula_full": "Sr2 Ga4 Au4",
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}
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}