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{
"id": "jvasp-95091",
"created_at": "2022-09-04T14:36:11.532113Z",
"updated_at": "2022-09-04T14:36:11.532124Z",
"structure_string": "Ba7 Al4 Ge9\n1.0\n6.638392 0.037429 -1.397481\n-1.491168 6.468822 -1.397437\n-0.009304 -0.011668 13.666186\nBa Al Ge\n7 4 9\ndirect\n0.624939 0.624938 0.999999 Ba\n0.170256 0.616526 0.205663 Ba\n0.045587 0.545586 0.500000 Ba\n0.616526 0.170256 0.205663 Ba\n0.964603 0.410865 0.794336 Ba\n0.545587 0.045586 0.500000 Ba\n0.410864 0.964603 0.794336 Ba\n0.934702 0.934701 0.878900 Al\n0.055797 0.055798 0.121097 Al\n0.588613 0.588611 0.599696 Al\n0.988909 0.988909 0.400305 Al\n0.416091 0.416092 0.713871 Ge\n0.702206 0.702206 0.286137 Ge\n0.103137 0.103134 0.594272 Ge\n0.824122 0.210670 -0.000001 Ge\n0.194962 0.194963 0.311725 Ge\n0.883244 0.883248 0.688271 Ge\n0.210669 0.824121 -0.000001 Ge\n0.237636 0.237637 0.000001 Ge\n0.508851 0.508850 0.405730 Ge\n",
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{
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"updated_at": "2022-09-04T14:38:55.093710Z",
"structure_string": "Bi5 N1\n1.0\n2.086356 -3.613682 0.000000\n2.086356 3.613682 -0.000000\n0.000000 -0.000000 11.687598\nBi N\n5 1\ndirect\n0.666667 0.333334 0.152960 Bi\n0.666667 0.333334 0.545114 Bi\n0.333334 0.666667 0.382708 Bi\n0.333334 0.666667 0.931173 Bi\n0.000000 0.000000 0.771442 Bi\n0.000000 0.000000 0.216604 N\n",
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"spacegroup": 156
},
{
"id": "jvasp-10885",
"created_at": "2022-09-04T14:37:16.832175Z",
"updated_at": "2022-09-04T14:37:16.832194Z",
"structure_string": "Rb4 Si2 S6\n1.0\n6.269881 0.000000 2.733008\n2.753423 6.538569 2.241756\n-0.014946 0.007693 8.592761\nRb Si S\n4 2 6\ndirect\n0.803775 0.579265 0.813184 Rb\n0.196224 0.420734 0.186817 Rb\n0.580416 0.200891 0.638275 Rb\n0.419583 0.799109 0.361726 Rb\n0.116369 0.947720 0.819542 Si\n0.883630 0.052280 0.180460 Si\n0.238228 -0.000000 0.000000 S\n0.761772 -0.000000 0.000000 S\n0.888469 0.827342 0.395719 S\n0.111530 0.172658 0.604282 S\n0.709877 0.357509 0.222735 S\n0.290122 0.642490 0.777266 S\n",
"nsites": 12,
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"elements": [
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"Si",
"S"
],
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"density": 2.7814876383600913,
"density_atomic": 0.0340438954776377,
"volume": 352.4861015944077,
"volume_molar": 17.689340997876528,
"formula_full": "Rb4 Si2 S6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 12
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{
"id": "jvasp-21213",
"created_at": "2022-09-04T14:36:19.346101Z",
"updated_at": "2022-09-04T14:36:19.346129Z",
"structure_string": "Hg4\n1.0\n3.503973 0.000000 0.000000\n0.000000 6.072665 0.000000\n0.000000 -0.000000 5.521826\nHg\n4\ndirect\n0.000000 0.166188 0.750001 Hg\n0.500000 0.333812 0.250000 Hg\n0.500000 0.666188 0.750001 Hg\n0.000000 0.833813 0.250000 Hg\n",
"nsites": 4,
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"elements": [
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"formula_full": "Hg4",
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"spacegroup": 194
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{
"id": "jvasp-37317",
"created_at": "2022-09-04T14:37:57.670895Z",
"updated_at": "2022-09-04T14:37:57.670920Z",
"structure_string": "Sn1 Te3\n1.0\n0.000000 3.887450 3.887450\n3.887450 0.000000 3.887450\n3.887450 3.887450 0.000000\nSn Te\n1 3\ndirect\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.250000 0.250000 0.250000 Te\n",
"nsites": 4,
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"volume": 117.49636860518723,
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"formula_full": "Sn1 Te3",
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"spacegroup": 225
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{
"id": "jvasp-56871",
"created_at": "2022-09-04T14:38:33.299115Z",
"updated_at": "2022-09-04T14:38:33.299155Z",
"structure_string": "Ba3 Cl6\n1.0\n4.055656 -7.024601 0.000000\n4.055656 7.024601 0.000000\n-0.000000 0.000000 4.639775\nBa Cl\n3 6\ndirect\n0.000000 0.000000 0.500001 Ba\n0.666667 0.333334 0.000000 Ba\n0.333334 0.666667 0.000000 Ba\n0.000000 0.743655 0.000000 Cl\n0.588897 0.588897 0.500001 Cl\n0.411104 0.000000 0.500001 Cl\n0.256346 0.256346 0.000000 Cl\n0.000000 0.411104 0.500001 Cl\n0.743655 0.000000 0.000000 Cl\n",
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"elements": [
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"spacegroup": 189
},
{
"id": "jvasp-3459",
"created_at": "2022-09-04T14:36:38.576675Z",
"updated_at": "2022-09-04T14:36:38.576700Z",
"structure_string": "In2 Hg1 Se4\n1.0\n5.426906 -0.000000 -2.381922\n-1.045448 5.325256 -2.381922\n-0.076722 -0.093248 7.198419\nIn Hg Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Hg\n0.858946 0.909818 0.280391 Se\n0.629428 0.141054 0.719610 Se\n0.090183 0.578556 0.719610 Se\n0.421445 0.370573 0.280390 Se\n",
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"elements": [
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"density_atomic": 0.03404319072786862,
"volume": 205.62114920296298,
"volume_molar": 17.68970719618864,
"formula_full": "In2 Hg1 Se4",
"formula_reduced": "In2HgSe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"id": "jvasp-78347",
"created_at": "2022-09-04T14:37:08.443293Z",
"updated_at": "2022-09-04T14:37:08.443318Z",
"structure_string": "Tm2\n1.0\n-1.760538 -3.049252 0.000000\n-1.760538 3.049252 0.000000\n0.000000 0.000000 -5.472565\nTm\n2\ndirect\n0.666685 0.333316 0.749999 Tm\n0.333316 0.666685 0.250000 Tm\n",
"nsites": 2,
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"elements": [
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"density": 9.548541793424201,
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"formula_full": "Tm2",
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},
{
"id": "jvasp-90411",
"created_at": "2022-09-04T14:35:41.862374Z",
"updated_at": "2022-09-04T14:35:41.862390Z",
"structure_string": "Cd1 Cu2 Ge1 Te4\n1.0\n6.233132 -0.000000 -0.000000\n-0.000000 6.233132 -0.000000\n-3.116565 -3.116565 6.050203\nCd Cu Ge Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.875551 0.875551 0.275920 Te\n0.400369 0.400369 0.275920 Te\n0.124449 0.599632 0.724080 Te\n0.599632 0.124449 0.724080 Te\n",
"nsites": 8,
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"volume": 235.0620908457247,
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"formula_full": "Cd1 Cu2 Ge1 Te4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-86806",
"created_at": "2022-09-04T14:36:01.585130Z",
"updated_at": "2022-09-04T14:36:01.585140Z",
"structure_string": "Tb10 Sb2 Au4\n1.0\n6.553414 -0.000000 -3.386786\n-1.750281 6.315358 -3.386786\n0.994106 1.307090 9.957395\nTb Sb Au\n10 2 4\ndirect\n0.996967 0.496967 0.667467 Tb\n0.003034 0.503034 0.332532 Tb\n0.503034 0.329499 0.332531 Tb\n0.829498 0.003034 0.332531 Tb\n0.496967 0.670502 0.667468 Tb\n0.670502 0.170502 0.667468 Tb\n0.170502 0.996967 0.667468 Tb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 -0.000000 Tb\n0.329499 0.829499 0.332531 Tb\n0.750000 0.750000 0.499999 Sb\n0.250000 0.250000 0.500000 Sb\n0.127847 0.627847 -0.000000 Au\n0.372153 0.127847 -0.000000 Au\n0.627847 0.872153 -0.000001 Au\n0.872153 0.372153 -0.000001 Au\n",
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"density": 9.256321420642381,
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"volume": 470.13003652069267,
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"formula_full": "Tb10 Sb2 Au4",
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},
{
"id": "jvasp-86204",
"created_at": "2022-09-04T14:35:40.781539Z",
"updated_at": "2022-09-04T14:35:40.781549Z",
"structure_string": "Tb10 Sb2 Au4\n1.0\n6.553416 -0.000000 -3.386787\n-1.750282 6.315360 -3.386787\n0.994105 1.307090 9.957397\nTb Sb Au\n10 2 4\ndirect\n0.996968 0.496967 0.667468 Tb\n0.003034 0.503033 0.332532 Tb\n0.503034 0.329498 0.332532 Tb\n0.829499 0.003033 0.332532 Tb\n0.496967 0.670502 0.667468 Tb\n0.670503 0.170502 0.667468 Tb\n0.170502 0.996967 0.667468 Tb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 -0.000000 Tb\n0.329499 0.829498 0.332532 Tb\n0.750001 0.750000 0.500000 Sb\n0.250001 0.250000 0.500000 Sb\n0.127847 0.627847 -0.000000 Au\n0.372153 0.127847 -0.000000 Au\n0.627848 0.872153 -0.000000 Au\n0.872154 0.372153 -0.000000 Au\n",
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{
"id": "jvasp-87094",
"created_at": "2022-09-04T14:35:59.762664Z",
"updated_at": "2022-09-04T14:35:59.762689Z",
"structure_string": "Rb4 Mn2 S4\n1.0\n5.859638 0.000000 -2.468218\n-1.298522 6.174194 -3.082737\n-0.034271 0.047948 8.108244\nRb Mn S\n4 2 4\ndirect\n0.648581 0.807370 0.297162 Rb\n0.351420 0.192629 0.702837 Rb\n0.851420 0.510208 0.702837 Rb\n0.148581 0.489792 0.297162 Rb\n0.250000 0.000000 -0.000000 Mn\n0.750000 0.000000 -0.000000 Mn\n0.400206 0.714554 0.800410 S\n0.599795 0.285446 0.199589 S\n0.099795 0.914144 0.199589 S\n0.900206 0.085856 0.800410 S\n",
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"volume": 293.84197418239995,
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"formula_full": "Rb4 Mn2 S4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 72
}
]
}