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{
"id": "jvasp-99540",
"created_at": "2022-09-04T14:36:35.818818Z",
"updated_at": "2022-09-04T14:36:35.818850Z",
"structure_string": "Nd1 Cd1 Hg2\n1.0\n4.485020 -0.000000 2.589428\n1.495007 4.228517 2.589428\n-0.000000 -0.000000 5.178855\nNd Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500001 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750001 Hg\n",
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{
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"structure_string": "In12 Sn4 I20\n1.0\n8.793286 0.000000 -1.443823\n0.000000 9.010718 0.000000\n0.000097 0.000000 17.597936\nIn Sn I\n12 4 20\ndirect\n0.383036 0.180117 0.249335 In\n0.383037 0.319883 0.749335 In\n0.889993 0.397638 0.247516 In\n0.110007 0.897638 0.252484 In\n0.616964 0.680117 0.250665 In\n0.782362 0.454125 0.971394 In\n0.217639 0.545875 0.028607 In\n0.889993 0.102362 0.747516 In\n0.217639 0.954125 0.528607 In\n0.110008 0.602362 0.752485 In\n0.616964 0.819883 0.750666 In\n0.782362 0.045875 0.471394 In\n0.705530 0.035915 0.083763 Sn\n0.294470 0.535915 0.416238 Sn\n0.705531 0.464085 0.583763 Sn\n0.294471 0.964085 0.916238 Sn\n0.619989 0.119196 0.895662 I\n0.868732 0.778808 0.611864 I\n0.619989 0.380804 0.395662 I\n0.250387 0.960632 0.737697 I\n0.250387 0.539368 0.237697 I\n0.016395 0.293873 0.604798 I\n0.131269 0.278808 0.888137 I\n0.457103 0.647014 0.898643 I\n0.131269 0.221192 0.388137 I\n0.380012 0.880804 0.104338 I\n0.983606 0.706127 0.395203 I\n0.016394 0.206127 0.104797 I\n0.868732 0.721192 0.111863 I\n0.983606 0.793874 0.895203 I\n0.542898 0.352986 0.101357 I\n0.749614 0.460632 0.762304 I\n0.457103 0.852986 0.398643 I\n0.380012 0.619196 0.604338 I\n0.749614 0.039368 0.262304 I\n0.542898 0.147014 0.601357 I\n",
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{
"id": "jvasp-87104",
"created_at": "2022-09-04T14:35:53.217605Z",
"updated_at": "2022-09-04T14:35:53.217633Z",
"structure_string": "Na4 Li4 Te4\n1.0\n4.572198 0.000000 0.000000\n0.000000 7.677893 0.000000\n0.000000 0.000000 8.308570\nNa Li Te\n4 4 4\ndirect\n0.750000 0.484718 0.684298 Na\n0.250000 0.015282 0.184298 Na\n0.750000 0.984717 0.815702 Na\n0.250000 0.515282 0.315702 Na\n0.250000 0.642526 0.928876 Li\n0.250000 0.142527 0.571124 Li\n0.750000 0.357473 0.071124 Li\n0.750000 0.857473 0.428876 Li\n0.250000 0.774558 0.608270 Te\n0.250000 0.274558 0.891730 Te\n0.750000 0.725442 0.108270 Te\n0.750000 0.225442 0.391730 Te\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.587410828136986,
"density_atomic": 0.04114223477203147,
"volume": 291.6710787951074,
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"formula_full": "Na4 Li4 Te4",
"formula_reduced": "NaLiTe",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-97337",
"created_at": "2022-09-04T14:35:47.570958Z",
"updated_at": "2022-09-04T14:35:47.570993Z",
"structure_string": "Na12 Hg8\n1.0\n7.745991 0.000000 0.000000\n0.000000 8.449348 0.000000\n0.000000 0.000000 8.449348\nNa Hg\n12 8\ndirect\n0.750000 0.500000 0.000000 Na\n0.000000 0.697478 0.302522 Na\n0.500000 0.197478 0.197478 Na\n0.000000 0.302522 0.697478 Na\n0.000000 0.140497 0.140497 Na\n0.500000 0.359503 0.640497 Na\n0.500000 0.802522 0.802522 Na\n0.000000 0.859503 0.859503 Na\n0.250000 0.000000 0.500000 Na\n0.750000 0.000000 0.500000 Na\n0.250000 0.500000 0.000000 Na\n0.500000 0.640497 0.359503 Na\n0.698620 0.130498 0.869502 Hg\n0.801380 0.630498 0.630498 Hg\n0.801380 0.369502 0.369502 Hg\n0.301380 0.130498 0.869502 Hg\n0.301380 0.869502 0.130498 Hg\n0.198620 0.630498 0.630498 Hg\n0.698620 0.869502 0.130498 Hg\n0.198620 0.369502 0.369502 Hg\n",
"nsites": 20,
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"elements": [
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"formula_full": "Na12 Hg8",
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{
"id": "jvasp-105626",
"created_at": "2022-09-04T14:35:44.357565Z",
"updated_at": "2022-09-04T14:35:44.357591Z",
"structure_string": "Na3 Sb1 I6\n1.0\n7.384719 -0.000000 4.263569\n2.461573 6.962380 4.263569\n-0.000000 0.000000 8.527138\nNa Sb I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.751589 0.248411 0.248411 I\n0.248411 0.248411 0.751589 I\n0.248411 0.751589 0.751590 I\n0.248411 0.751589 0.248411 I\n0.751589 0.248411 0.751589 I\n0.751589 0.751589 0.248411 I\n",
"nsites": 10,
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"density_atomic": 0.022808935187682507,
"volume": 438.4246751422352,
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"formula_full": "Na3 Sb1 I6",
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"spacegroup": 225
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{
"id": "jvasp-105597",
"created_at": "2022-09-04T14:36:30.925703Z",
"updated_at": "2022-09-04T14:36:30.925724Z",
"structure_string": "K2 Tb1 Au1 Cl6\n1.0\n6.509987 0.000000 3.758543\n2.169995 6.137675 3.758543\n-0.000000 -0.000000 7.517086\nTb K Au Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750001 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Au\n0.753381 0.246619 0.246619 Cl\n0.246620 0.246619 0.753381 Cl\n0.246620 0.753380 0.753381 Cl\n0.246620 0.753380 0.246619 Cl\n0.753381 0.246619 0.753381 Cl\n0.753382 0.753380 0.246618 Cl\n",
"nsites": 10,
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"Cl"
],
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"density": 3.575937812653147,
"density_atomic": 0.03329403806495297,
"volume": 300.3540748193749,
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"formula_full": "K2 Tb1 Au1 Cl6",
"formula_reduced": "K2TbAuCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-104841",
"created_at": "2022-09-04T14:36:40.891764Z",
"updated_at": "2022-09-04T14:36:40.891786Z",
"structure_string": "Cd1 Hg3\n1.0\n4.595493 -0.000000 2.653209\n1.531831 4.332672 2.653209\n-0.000000 -0.000000 5.306418\nCd Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750001 Hg\n0.500000 0.500000 0.500001 Hg\n",
"nsites": 4,
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"elements": [
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"density": 11.224526010275735,
"density_atomic": 0.03785912849628949,
"volume": 105.65483567304074,
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},
{
"id": "jvasp-107946",
"created_at": "2022-09-04T14:35:55.948641Z",
"updated_at": "2022-09-04T14:35:55.948662Z",
"structure_string": "Li2 Ca6\n1.0\n7.426781 -0.000000 0.000000\n-3.713390 6.431781 0.000000\n-0.000000 -0.000000 6.060517\nLi Ca\n2 6\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.168341 0.336683 0.250000 Ca\n0.663317 0.831658 0.250000 Ca\n0.168341 0.831658 0.250000 Ca\n0.831658 0.663317 0.750000 Ca\n0.336683 0.168341 0.750000 Ca\n0.831658 0.168341 0.750000 Ca\n",
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},
{
"id": "jvasp-108001",
"created_at": "2022-09-04T14:35:43.784481Z",
"updated_at": "2022-09-04T14:35:43.784501Z",
"structure_string": "Yb3 Al1\n1.0\n4.719584 -0.000000 2.724853\n1.573195 4.449667 2.724853\n-0.000000 -0.000000 5.449706\nYb Al\n3 1\ndirect\n0.749998 0.750001 0.750000 Yb\n0.249999 0.250000 0.250000 Yb\n0.499999 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Al\n",
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{
"id": "jvasp-105684",
"created_at": "2022-09-04T14:35:43.910691Z",
"updated_at": "2022-09-04T14:35:43.910714Z",
"structure_string": "Rb2 Na1 Sb1 I6\n1.0\n7.415985 0.000000 4.281621\n2.471995 6.991859 4.281621\n0.000000 0.000000 8.563243\nRb Na Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.751951 0.248049 0.248049 I\n0.248049 0.248049 0.751950 I\n0.248049 0.751951 0.751951 I\n0.248049 0.751951 0.248049 I\n0.751951 0.248049 0.751950 I\n0.751951 0.751951 0.248049 I\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:36:45.258648Z",
"updated_at": "2022-09-04T14:36:45.258674Z",
"structure_string": "K6 Na2 Fe2 Cl12\n1.0\n8.253265 0.002951 -0.327209\n-0.340557 8.246237 -0.327209\n0.002830 0.002951 8.259749\nK Na Fe Cl\n6 2 2 12\ndirect\n0.371179 0.750000 0.128821 K\n0.128821 0.371179 0.750000 K\n0.750000 0.128821 0.371179 K\n0.628821 0.250000 0.871179 K\n0.871179 0.628821 0.250000 K\n0.250000 0.871179 0.628821 K\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.210514 0.544712 0.419905 Cl\n0.955289 0.289486 0.080094 Cl\n0.080094 0.955289 0.289486 Cl\n0.289486 0.080094 0.955288 Cl\n0.789486 0.455288 0.580095 Cl\n0.580095 0.789486 0.455288 Cl\n0.455288 0.580095 0.789486 Cl\n0.044712 0.710514 0.919906 Cl\n0.919906 0.044712 0.710514 Cl\n0.710514 0.919906 0.044712 Cl\n0.419906 0.210514 0.544712 Cl\n0.544712 0.419906 0.210514 Cl\n",
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{
"id": "jvasp-40526",
"created_at": "2022-09-04T14:37:52.559086Z",
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"structure_string": "Li1 Ca2 Cd1\n1.0\n-0.000000 3.826529 3.826529\n3.826529 -0.000000 3.826529\n3.826529 3.826529 0.000000\nLi Ca Cd\n1 2 1\ndirect\n0.750001 0.750001 0.750001 Li\n0.500001 0.500001 0.500001 Ca\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Cd\n",
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"formula_full": "Li1 Ca2 Cd1",
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}
]
}