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{
"id": "jvasp-2346",
"created_at": "2022-09-04T14:36:46.938719Z",
"updated_at": "2022-09-04T14:36:46.938744Z",
"structure_string": "Cd1 Ga2 S4\n1.0\n5.045958 -0.000000 -2.378139\n-1.120806 4.919907 -2.378139\n-0.026683 -0.033446 6.485734\nCd Ga S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 -0.000000 Ga\n0.865850 0.870777 0.275273 S\n0.595502 0.134149 0.724726 S\n0.129224 0.590576 0.724726 S\n0.409424 0.404499 0.275274 S\n",
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{
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"created_at": "2022-09-04T14:37:03.066839Z",
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"structure_string": "Cd1 Ga2 Se4\n1.0\n5.247447 -0.000000 -2.471687\n-1.164230 5.116665 -2.471687\n0.011068 0.013869 6.829565\nCd Ga Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250001 0.750001 0.500000 Ga\n0.500000 0.500000 -0.000000 Ga\n0.862664 0.882673 0.279292 Se\n0.416629 0.396620 0.279292 Se\n0.117328 0.583373 0.720707 Se\n0.603381 0.137337 0.720707 Se\n",
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"formula_full": "Cd1 Ga2 Se4",
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{
"id": "jvasp-3246",
"created_at": "2022-09-04T14:36:45.042300Z",
"updated_at": "2022-09-04T14:36:45.042319Z",
"structure_string": "Cd1 Ga2 Te4\n1.0\n5.634957 -0.000001 -2.583600\n-1.184568 5.509041 -2.583601\n-0.009103 -0.011267 7.417002\nCd Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.417941 0.387478 0.278525 Te\n0.108953 0.582058 0.721475 Te\n0.612523 0.139417 0.721475 Te\n0.860583 0.891047 0.278525 Te\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.5052214156986565,
"density_atomic": 0.03044544399622776,
"volume": 229.91945858524224,
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"formula_full": "Cd1 Ga2 Te4",
"formula_reduced": "Cd(GaTe2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"id": "jvasp-10175",
"created_at": "2022-09-04T14:37:18.768128Z",
"updated_at": "2022-09-04T14:37:18.768153Z",
"structure_string": "Cd2 Ge4 O10\n1.0\n5.394610 -0.073318 0.043379\n-1.613095 5.389770 -0.011519\n-1.485566 -2.374064 6.412585\nCd Ge O\n2 4 10\ndirect\n0.658908 0.308525 0.768346 Cd\n0.341090 0.691476 0.231655 Cd\n0.686821 0.319489 0.250903 Ge\n0.313177 0.680511 0.749098 Ge\n-0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.290185 0.872134 0.586043 O\n0.709814 0.127866 0.413957 O\n0.619332 0.783523 0.956154 O\n0.380667 0.216477 0.043846 O\n0.057004 0.673485 0.877033 O\n0.942995 0.326515 0.122967 O\n0.089219 0.945173 0.251437 O\n0.910780 0.054828 0.748564 O\n0.718659 0.644030 0.398918 O\n0.281340 0.355970 0.601083 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cd-Ge-O",
"density": 6.027668924775851,
"density_atomic": 0.08599528732373633,
"volume": 186.05670726776788,
"volume_molar": 7.002873003178832,
"formula_full": "Cd2 Ge4 O10",
"formula_reduced": "CdGe2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 2
},
{
"id": "jvasp-8076",
"created_at": "2022-09-04T14:37:05.566352Z",
"updated_at": "2022-09-04T14:37:05.566374Z",
"structure_string": "Cd2 Ge2 As4\n1.0\n5.468483 -0.000000 -2.562203\n-1.200494 5.335083 -2.562203\n0.017366 0.021708 7.153828\nCd Ge As\n2 2 4\ndirect\n0.750000 0.250000 0.500001 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Ge\n0.250001 0.750000 0.500001 Ge\n0.349343 0.875000 0.250001 As\n0.625001 0.650657 0.750001 As\n0.900657 0.375000 0.250000 As\n0.125001 0.099343 0.750001 As\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "As-Cd-Ge",
"density": 5.313445293556097,
"density_atomic": 0.038219014231255455,
"volume": 209.31989379929144,
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"formula_full": "Cd2 Ge2 As4",
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{
"id": "jvasp-100419",
"created_at": "2022-09-04T14:36:40.773015Z",
"updated_at": "2022-09-04T14:36:40.773035Z",
"structure_string": "Cd2 Ge2 As2 P2\n1.0\n5.389969 0.013288 -4.482647\n-1.163459 5.212346 -4.541354\n0.007044 -0.013288 7.010410\nCd Ge As P\n2 2 2 2\ndirect\n0.866161 0.616162 0.250000 Cd\n0.633839 0.883840 0.750000 Cd\n0.372049 0.122050 0.250000 Ge\n0.127950 0.377951 0.750000 Ge\n0.250000 0.478538 0.228537 As\n0.750000 0.021463 0.271463 As\n0.465772 0.250000 0.715773 P\n0.034227 0.750000 0.784227 P\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.909059008602095,
"density_atomic": 0.040643978712700625,
"volume": 196.83112365916386,
"volume_molar": 14.816809157805638,
"formula_full": "Cd2 Ge2 As2 P2",
"formula_reduced": "CdGeAsP",
"formula_anonymous": "ABCD",
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"spacegroup": 24
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{
"id": "jvasp-97412",
"created_at": "2022-09-04T14:35:49.998286Z",
"updated_at": "2022-09-04T14:35:49.998314Z",
"structure_string": "Cd4 Ge4 Bi8 O24\n1.0\n5.683779 0.000000 0.000000\n0.000000 10.125678 -0.033041\n0.000000 0.034838 10.610243\nCd Ge Bi O\n4 4 8 24\ndirect\n0.749980 0.611447 0.499996 Cd\n0.249980 0.888554 0.000004 Cd\n0.750020 0.111447 -0.000004 Cd\n0.250020 0.388554 0.500004 Cd\n0.749938 0.651799 0.999987 Ge\n0.249938 0.848202 0.500013 Ge\n0.750063 0.151799 0.499987 Ge\n0.250062 0.348202 0.000013 Ge\n0.784711 0.887744 0.259071 Bi\n0.715288 0.887758 0.740888 Bi\n0.284711 0.612257 0.240929 Bi\n0.215289 0.112256 0.740929 Bi\n0.784712 0.387758 0.240889 Bi\n0.215288 0.612242 0.759111 Bi\n0.284712 0.112242 0.259111 Bi\n0.715289 0.387744 0.759071 Bi\n0.621617 0.553615 0.121438 O\n0.534437 0.749948 0.920974 O\n0.534688 0.250040 0.578995 O\n0.965563 0.249948 0.420974 O\n0.014594 0.468320 0.647909 O\n0.878373 0.553635 0.878565 O\n0.034688 0.249960 0.921004 O\n0.034437 0.750052 0.579025 O\n0.014586 0.968333 0.852087 O\n0.465312 0.749960 0.421005 O\n0.378372 0.946366 0.621434 O\n0.121617 0.946385 0.378562 O\n0.378383 0.446385 0.878562 O\n0.621628 0.053634 0.378565 O\n0.985406 0.531681 0.352091 O\n0.121628 0.446366 0.121434 O\n0.985414 0.031668 0.147913 O\n0.878384 0.053615 0.621438 O\n0.514586 0.531668 0.647913 O\n0.965312 0.750040 0.078995 O\n0.514594 0.031681 0.852091 O\n0.485406 0.968320 0.147909 O\n0.465563 0.250052 0.079026 O\n0.485414 0.468332 0.352087 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Bi-Cd-Ge-O",
"density": 7.603264172107541,
"density_atomic": 0.06550413442320105,
"volume": 610.648478179605,
"volume_molar": 9.193527726193427,
"formula_full": "Cd4 Ge4 Bi8 O24",
"formula_reduced": "CdGe(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.66655153,
"spacegroup": 60
},
{
"id": "jvasp-100046",
"created_at": "2022-09-04T14:36:40.147358Z",
"updated_at": "2022-09-04T14:36:40.147383Z",
"structure_string": "Cd2 Ge2 N4\n1.0\n3.501562 0.000000 -4.391783\n-3.501562 3.501563 0.000000\n-0.000000 -0.000000 8.783567\nCd Ge N\n2 2 4\ndirect\n-0.000000 0.500000 0.750000 Cd\n0.000000 0.000000 0.500000 Cd\n-0.000000 0.500000 0.250000 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.066564 0.125000 N\n0.499999 0.933435 0.625000 N\n0.366872 0.433436 0.308436 N\n0.633127 0.566563 0.941564 N\n",
"nsites": 8,
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"elements": [
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"Ge",
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],
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"density": 6.570452818594055,
"density_atomic": 0.07428400379262998,
"volume": 107.69478745831566,
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"formula_full": "Cd2 Ge2 N4",
"formula_reduced": "CdGeN2",
"formula_anonymous": "ABC2",
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"spacegroup": 122
},
{
"id": "jvasp-10234",
"created_at": "2022-09-04T14:36:54.252167Z",
"updated_at": "2022-09-04T14:36:54.252183Z",
"structure_string": "Cd2 Ge2 O6\n1.0\n4.646807 -0.006395 3.577047\n1.756957 4.301855 3.577047\n-0.009535 -0.006395 5.864127\nCd Ge O\n2 2 6\ndirect\n0.632435 0.632431 0.632434 Cd\n0.367568 0.367566 0.367567 Cd\n0.841047 0.841042 0.841046 Ge\n0.158956 0.158955 0.158956 Ge\n0.034848 0.810914 0.439478 O\n0.810917 0.439476 0.034847 O\n0.439479 0.034845 0.810916 O\n0.965156 0.189083 0.560524 O\n0.560525 0.965152 0.189086 O\n0.189087 0.560521 0.965154 O\n",
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"density": 6.586895172236715,
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"formula_full": "Cd2 Ge2 O6",
"formula_reduced": "CdGeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-49155",
"created_at": "2022-09-04T14:38:30.700049Z",
"updated_at": "2022-09-04T14:38:30.700062Z",
"structure_string": "Cd4 Ge4 O12\n1.0\n5.297246 0.000000 0.000000\n-0.000000 5.348195 0.000000\n0.000000 0.000000 7.561181\nCd Ge O\n4 4 12\ndirect\n0.008058 0.964862 0.750000 Cd\n0.508058 0.535139 0.250000 Cd\n0.491943 0.464862 0.750000 Cd\n0.991943 0.035139 0.250000 Cd\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.591037 0.029604 0.750000 O\n0.091036 0.470396 0.250000 O\n0.704923 0.290359 0.048156 O\n0.204923 0.209642 0.951844 O\n0.795078 0.790359 0.451844 O\n0.204923 0.209642 0.548155 O\n0.295078 0.709642 0.951844 O\n0.795078 0.790359 0.048156 O\n0.408964 0.970397 0.250000 O\n0.704923 0.290359 0.451844 O\n0.295078 0.709642 0.548155 O\n0.908965 0.529605 0.750000 O\n",
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"density": 7.226195310172564,
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"volume": 214.21358511863153,
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"formula_full": "Cd4 Ge4 O12",
"formula_reduced": "CdGeO3",
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},
{
"id": "jvasp-36626",
"created_at": "2022-09-04T14:37:04.719938Z",
"updated_at": "2022-09-04T14:37:04.719966Z",
"structure_string": "Cd1 Ge1 O3\n1.0\n3.776724 0.000000 0.000000\n-0.000000 3.776724 0.000000\n-0.000000 -0.000000 3.776724\nCd Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.499999 0.499999 0.499999 Ge\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.499999 O\n0.000000 0.499999 0.499999 O\n",
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"density_atomic": 0.09281630175608181,
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"formula_full": "Cd1 Ge1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-17386",
"created_at": "2022-09-04T14:38:19.687069Z",
"updated_at": "2022-09-04T14:38:19.687086Z",
"structure_string": "Cd1 Ge1 P2\n1.0\n4.117258 -0.000000 2.377100\n1.372419 3.881788 2.377100\n0.000000 0.000000 4.754200\nCd Ge P\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 P\n0.250000 0.250000 0.250000 P\n",
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"elements": [
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],
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"density": 5.397915883294796,
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"volume": 75.98315856752266,
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"formula_full": "Cd1 Ge1 P2",
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"formula_anonymous": "ABC2",
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}
]
}