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{
"id": "jvasp-63341",
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{
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"structure_string": "Ba1 Cd2 Bi1\n1.0\n4.235881 0.000000 0.000000\n0.000000 4.235881 -0.000000\n0.000000 0.000000 7.243057\nBa Cd Bi\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.712214 Cd\n0.000000 0.000000 0.287786 Cd\n0.500000 0.500000 0.500000 Bi\n",
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{
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"structure_string": "Ba2 Ca4 I12\n1.0\n0.000000 7.688241 0.066255\n8.658168 0.000000 0.000000\n0.000000 -7.588680 -11.615176\nBa Ca I\n2 4 12\ndirect\n0.051493 0.363918 0.498325 Ba\n0.051493 0.636083 -0.001675 Ba\n0.263162 0.759141 0.744570 Ca\n0.770630 0.759263 0.252084 Ca\n0.263162 0.240859 0.244570 Ca\n0.770630 0.240737 0.752084 Ca\n0.645865 0.196484 0.498317 I\n0.538224 0.434740 0.185223 I\n0.856644 0.720354 0.498329 I\n0.164447 0.434638 0.811484 I\n0.998165 0.071761 0.315343 I\n0.538224 0.565260 0.685223 I\n0.645865 0.803516 0.998317 I\n0.363998 0.928382 0.181161 I\n0.856643 0.279646 -0.001671 I\n0.164447 0.565362 0.311484 I\n0.363998 0.071618 0.681162 I\n0.998165 0.928239 0.815343 I\n",
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"formula_full": "Ba2 Ca4 I12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 31
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{
"id": "jvasp-29625",
"created_at": "2022-09-04T14:38:02.957016Z",
"updated_at": "2022-09-04T14:38:02.957035Z",
"structure_string": "Cd3 I6\n1.0\n4.285524 -0.000000 -0.000000\n-2.142762 3.711373 0.000000\n0.000000 -0.000000 20.624670\nCd I\n3 6\ndirect\n0.666666 0.333333 0.083316 Cd\n0.000000 0.000000 0.416694 Cd\n0.000000 0.000000 0.749913 Cd\n0.666666 0.333333 0.665875 I\n0.333333 0.666666 0.834045 I\n0.333333 0.666666 0.167442 I\n0.666666 0.333333 0.332642 I\n0.000000 0.000000 -0.000713 I\n0.333333 0.666666 0.500786 I\n",
"nsites": 9,
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"formula_full": "Cd3 I6",
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{
"id": "jvasp-69127",
"created_at": "2022-09-04T14:35:58.877313Z",
"updated_at": "2022-09-04T14:35:58.877340Z",
"structure_string": "Ba1 Na2 Cd1\n1.0\n4.221413 0.000000 0.000000\n0.000000 4.222173 0.000000\n0.000000 0.000000 8.137237\nBa Na Cd\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.689398 Na\n0.000000 0.000000 0.310602 Na\n0.500000 0.500000 0.500000 Cd\n",
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{
"id": "jvasp-65781",
"created_at": "2022-09-04T14:36:13.126646Z",
"updated_at": "2022-09-04T14:36:13.126667Z",
"structure_string": "Ba1 Li1 Ca2\n1.0\n4.141907 0.000000 0.000000\n0.000000 4.141907 -0.000000\n0.000000 -0.000000 9.407807\nBa Li Ca\n1 1 2\ndirect\n0.500000 0.500000 0.714722 Ba\n0.000000 0.000000 0.467958 Li\n0.000000 0.000000 0.028107 Ca\n0.500000 0.500000 0.289213 Ca\n",
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"spacegroup": 99
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{
"id": "jvasp-86139",
"created_at": "2022-09-04T14:36:19.834021Z",
"updated_at": "2022-09-04T14:36:19.834048Z",
"structure_string": "Rb2 Au2 I6\n1.0\n7.023954 -0.057067 3.262496\n2.600974 6.524885 3.262496\n-0.126620 -0.085086 8.711031\nRb Au I\n2 2 6\ndirect\n0.276596 0.276596 0.221418 Rb\n0.723403 0.723403 0.778583 Rb\n0.000000 0.000000 0.000000 Au\n0.500000 0.499999 0.500001 Au\n0.723819 0.723818 0.356835 I\n0.199397 0.721284 0.813797 I\n0.800602 0.278714 0.186204 I\n0.278714 0.800602 0.186204 I\n0.721285 0.199396 0.813797 I\n0.276181 0.276180 0.643167 I\n",
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"density": 5.445057459712777,
"density_atomic": 0.02472367662111269,
"volume": 404.4705871723196,
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"formula_anonymous": "ABC3",
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"spacegroup": 12
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{
"id": "jvasp-69136",
"created_at": "2022-09-04T14:36:14.534148Z",
"updated_at": "2022-09-04T14:36:14.534164Z",
"structure_string": "Ba1 Ca2 Mg1\n1.0\n4.232958 0.000000 0.000000\n0.000000 4.232958 0.000000\n0.000000 -0.000000 9.010209\nBa Ca Mg\n1 2 1\ndirect\n0.500000 0.500000 0.717346 Ba\n0.000000 0.000000 0.032908 Ca\n0.500000 0.500000 0.284466 Ca\n0.000000 0.000000 0.465282 Mg\n",
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},
{
"id": "jvasp-69320",
"created_at": "2022-09-04T14:35:41.601262Z",
"updated_at": "2022-09-04T14:35:41.601301Z",
"structure_string": "Ba1 Tl2 Bi1\n1.0\n4.245892 -0.000000 -0.000000\n0.000000 4.245892 -0.000000\n0.000000 -0.000000 7.553175\nBa Tl Bi\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.789125 Tl\n0.000000 0.000000 0.210875 Tl\n0.500000 0.500000 0.000000 Bi\n",
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{
"id": "jvasp-86369",
"created_at": "2022-09-04T14:35:45.633946Z",
"updated_at": "2022-09-04T14:35:45.633975Z",
"structure_string": "La1 Zn5\n1.0\n5.478266 -0.000000 0.000000\n-2.739133 4.744317 0.000000\n0.000000 -0.000000 4.260974\nLa Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 Zn\n0.333334 0.666667 0.000000 Zn\n0.666668 0.333333 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500001 0.500000 0.500000 Zn\n",
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{
"id": "jvasp-86754",
"created_at": "2022-09-04T14:36:21.260917Z",
"updated_at": "2022-09-04T14:36:21.260942Z",
"structure_string": "Rb8 Te4\n1.0\n5.553327 0.000000 0.000000\n0.000000 8.888047 0.000000\n0.000000 0.000000 10.975667\nRb Te\n8 4\ndirect\n0.250000 0.030861 0.179403 Rb\n0.750000 0.969139 0.820597 Rb\n0.750000 0.347256 0.071000 Rb\n0.250000 0.152745 0.571000 Rb\n0.250000 0.652745 0.929000 Rb\n0.250000 0.530862 0.320597 Rb\n0.750000 0.847256 0.429000 Rb\n0.750000 0.469139 0.679403 Rb\n0.250000 0.246568 0.884922 Te\n0.750000 0.253432 0.384922 Te\n0.250000 0.746568 0.615079 Te\n0.750000 0.753432 0.115078 Te\n",
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},
{
"id": "jvasp-86152",
"created_at": "2022-09-04T14:36:20.057075Z",
"updated_at": "2022-09-04T14:36:20.057098Z",
"structure_string": "Rb8 Te4\n1.0\n5.552971 -0.000000 0.000000\n0.000000 8.886730 0.000000\n0.000000 0.000000 10.977196\nRb Te\n8 4\ndirect\n0.250000 0.030921 0.179378 Rb\n0.750000 0.969079 0.820622 Rb\n0.750000 0.347175 0.070999 Rb\n0.250000 0.152825 0.570999 Rb\n0.250000 0.652825 0.929001 Rb\n0.250000 0.530921 0.320622 Rb\n0.750000 0.847175 0.429001 Rb\n0.750000 0.469079 0.679378 Rb\n0.250000 0.246536 0.884899 Te\n0.750000 0.253464 0.384899 Te\n0.250000 0.746536 0.615102 Te\n0.750000 0.753464 0.115101 Te\n",
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