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{
"id": "jvasp-40413",
"created_at": "2022-09-04T14:37:43.220672Z",
"updated_at": "2022-09-04T14:37:43.220695Z",
"structure_string": "Al2 Co1 Ir1\n1.0\n0.000001 2.950662 2.950663\n2.950663 0.000001 2.950662\n2.950663 2.950662 0.000001\nAl Co Ir\n2 1 1\ndirect\n0.500000 0.499999 0.499999 Al\n0.000000 0.000000 0.000000 Al\n0.249999 0.249999 0.249999 Co\n0.750000 0.750000 0.750000 Ir\n",
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{
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"created_at": "2022-09-04T14:38:53.263647Z",
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"structure_string": "Al2 Co3 Ge1 O8\n1.0\n5.073135 0.079807 -2.916865\n-1.618679 4.724668 -3.050993\n-0.002611 -0.079807 5.851905\nAl Co Ge O\n2 3 1 8\ndirect\n0.617550 0.376071 0.241480 Al\n0.134592 0.376071 0.758521 Al\n0.245771 0.745771 0.500000 Co\n0.624780 0.394941 0.770161 Co\n0.624780 0.854619 0.229841 Co\n0.013723 0.013723 0.000000 Ge\n0.876760 0.138931 0.262173 O\n0.876760 0.614587 0.737829 O\n0.889165 0.142724 0.746441 O\n0.396284 0.142724 0.253561 O\n0.377671 0.598602 0.220932 O\n0.377671 0.156740 0.779068 O\n0.344976 0.597250 0.747726 O\n0.849525 0.597250 0.252276 O\n",
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{
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"created_at": "2022-09-04T14:36:34.556593Z",
"updated_at": "2022-09-04T14:36:34.556618Z",
"structure_string": "Al2 C1 O1\n1.0\n3.468370 0.000000 0.000000\n-1.734185 3.003697 0.000000\n0.000000 0.000000 4.096854\nAl C O\n2 1 1\ndirect\n0.333334 0.666668 0.000000 Al\n0.666668 0.333333 0.499999 Al\n0.333334 0.666668 0.499999 C\n0.666668 0.333333 0.000000 O\n",
"nsites": 4,
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"density": 3.189252000313501,
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"formula_full": "Al2 C1 O1",
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"spacegroup": 187
},
{
"id": "jvasp-44489",
"created_at": "2022-09-04T14:38:13.243313Z",
"updated_at": "2022-09-04T14:38:13.243339Z",
"structure_string": "Al8 C4 O4\n1.0\n5.123921 0.000000 0.000000\n0.000000 5.638332 0.000000\n0.000000 0.000000 6.310651\nAl C O\n8 4 4\ndirect\n0.104452 0.419644 0.882190 Al\n0.598463 0.077670 0.866219 Al\n0.104452 0.919644 0.617810 Al\n0.598463 0.577670 0.633780 Al\n0.098463 0.422330 0.366219 Al\n0.604452 0.080356 0.382190 Al\n0.098463 0.922330 0.133781 Al\n0.604452 0.580356 0.117810 Al\n0.482622 0.399284 0.876410 C\n0.482622 0.899284 0.623590 C\n0.982622 0.100716 0.376410 C\n0.982622 0.600716 0.123590 C\n0.980460 0.079600 0.876003 O\n0.980460 0.579600 0.623997 O\n0.480460 0.420400 0.376003 O\n0.480460 0.920400 0.123997 O\n",
"nsites": 16,
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"elements": [
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"density": 2.986438833428829,
"density_atomic": 0.08775921903514435,
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"volume_molar": 6.862117537290701,
"formula_full": "Al8 C4 O4",
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"formula_anonymous": "ABC2",
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"spacegroup": 33
},
{
"id": "jvasp-114064",
"created_at": "2022-09-04T14:38:48.132362Z",
"updated_at": "2022-09-04T14:38:48.132384Z",
"structure_string": "Al2 Cl1\n1.0\n5.007071 0.000000 -0.000000\n-2.503536 4.336251 -0.000000\n-0.000000 0.000000 2.951675\nAl Cl\n2 1\ndirect\n0.333333 0.666666 0.000000 Al\n0.666666 0.333333 0.000000 Al\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"density": 2.316850499108807,
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"volume": 64.08652152127857,
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"formula_full": "Al2 Cl1",
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"spacegroup": 191
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{
"id": "jvasp-2670",
"created_at": "2022-09-04T14:36:35.653231Z",
"updated_at": "2022-09-04T14:36:35.653255Z",
"structure_string": "Al2 Cd1 Te4\n1.0\n5.694669 0.000001 -2.515219\n-1.110922 5.585258 -2.515218\n-0.130260 -0.158721 7.409296\nAl Cd Te\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.000000 0.000000 0.000000 Cd\n0.414415 0.391058 0.277022 Te\n0.114036 0.585585 0.722978 Te\n0.608942 0.137393 0.722978 Te\n0.862608 0.885964 0.277022 Te\n",
"nsites": 7,
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"elements": [
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"density": 4.862563010048227,
"density_atomic": 0.030287991115891862,
"volume": 231.1147006487055,
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"formula_full": "Al2 Cd1 Te4",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-9440",
"created_at": "2022-09-04T14:37:09.977904Z",
"updated_at": "2022-09-04T14:37:09.977934Z",
"structure_string": "Al4 Cd2 Se8\n1.0\n6.692758 0.000000 3.864065\n2.230919 6.309993 3.864065\n0.000000 0.000000 7.728131\nAl Cd Se\n4 2 8\ndirect\n0.500000 -0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500001 Al\n0.500000 0.500000 0.000001 Al\n0.875001 0.875000 0.875001 Cd\n0.125000 0.125000 0.125000 Cd\n0.263613 0.263613 0.709162 Se\n0.736388 0.736387 0.736388 Se\n0.263613 0.263613 0.263613 Se\n0.736388 0.736387 0.290839 Se\n0.290838 0.736387 0.736388 Se\n0.736388 0.290838 0.736388 Se\n0.709162 0.263613 0.263613 Se\n0.263613 0.709162 0.263613 Se\n",
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"density": 4.9069372371052316,
"density_atomic": 0.042896273055509214,
"volume": 326.3686796725564,
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-2211",
"created_at": "2022-09-04T14:36:56.611558Z",
"updated_at": "2022-09-04T14:36:56.611575Z",
"structure_string": "Al2 Cd1 Se4\n1.0\n5.248257 -0.000000 -2.486932\n-1.178454 5.114239 -2.486932\n0.009395 0.011806 6.801079\nAl Cd Se\n2 1 4\ndirect\n0.250000 0.750000 0.500001 Al\n0.500001 0.500000 0.000001 Al\n0.000000 0.000000 0.000000 Cd\n0.864715 0.873895 0.276812 Se\n0.412097 0.402917 0.276812 Se\n0.126106 0.587904 0.723189 Se\n0.597083 0.135286 0.723189 Se\n",
"nsites": 7,
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"volume": 182.85486321136634,
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"formula_full": "Al2 Cd1 Se4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"id": "jvasp-2481",
"created_at": "2022-09-04T14:36:52.675337Z",
"updated_at": "2022-09-04T14:36:52.675358Z",
"structure_string": "Al2 Cd1 S4\n1.0\n5.039406 0.000000 -2.391539\n-1.134947 4.909939 -2.391539\n-0.022436 -0.028213 6.457964\nAl Cd S\n2 1 4\ndirect\n0.249999 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 -0.000000 Cd\n0.911596 0.904236 0.272058 S\n0.360461 0.367821 0.272058 S\n0.095763 0.639539 0.727941 S\n0.632179 0.088404 0.727941 S\n",
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},
{
"id": "jvasp-10594",
"created_at": "2022-09-04T14:37:53.272950Z",
"updated_at": "2022-09-04T14:37:53.272968Z",
"structure_string": "Al4 Cd2 S8\n1.0\n6.336935 -0.000000 3.658631\n2.112312 5.974519 3.658631\n0.000000 0.000000 7.317262\nAl Cd S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Al\n-0.000000 0.500000 0.500000 Al\n0.499999 0.500000 0.500000 Al\n0.499999 0.500000 0.000000 Al\n0.874999 0.875000 0.875000 Cd\n0.125000 0.125000 0.125000 Cd\n0.264431 0.264431 0.706706 S\n0.735568 0.735569 0.735569 S\n0.264431 0.264431 0.264431 S\n0.735568 0.735569 0.293294 S\n0.293293 0.735569 0.735569 S\n0.735568 0.293294 0.735569 S\n0.706705 0.264431 0.264431 S\n0.264431 0.706706 0.264431 S\n",
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"formula_full": "Al4 Cd2 S8",
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{
"id": "jvasp-13341",
"created_at": "2022-09-04T14:36:56.593402Z",
"updated_at": "2022-09-04T14:36:56.593421Z",
"structure_string": "Al4 Cd2 O8\n1.0\n5.976278 -0.000000 -0.000000\n2.988139 5.175608 0.000000\n2.988139 1.725202 4.879609\nAl Cd O\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cd\n0.395350 0.395350 0.395350 O\n0.395350 0.395350 0.813951 O\n0.395350 0.813951 0.395350 O\n0.813952 0.395350 0.395350 O\n0.436049 0.854650 0.854650 O\n0.854651 0.436048 0.854650 O\n0.854651 0.854650 0.436049 O\n0.854651 0.854650 0.854650 O\n",
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{
"id": "jvasp-58863",
"created_at": "2022-09-04T14:38:20.248031Z",
"updated_at": "2022-09-04T14:38:20.248056Z",
"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075466 0.035365\n6.435453 0.000000 0.000000\n0.000000 -0.594877 -12.841670\nAl Cd Cl\n4 2 16\ndirect\n0.438621 0.940254 0.455660 Al\n0.849936 0.432924 0.759444 Al\n0.849936 0.567076 0.259444 Al\n0.438621 0.059745 0.955660 Al\n0.999638 0.752444 0.501144 Cd\n0.999639 0.247556 0.001144 Cd\n0.592078 0.557340 0.171427 Cl\n0.592078 0.442660 0.671427 Cl\n0.946998 0.881604 0.298487 Cl\n0.946998 0.118396 0.798487 Cl\n0.216749 0.918159 0.046497 Cl\n0.216749 0.081841 0.546497 Cl\n0.836432 0.576087 0.914669 Cl\n0.697474 0.951183 0.557550 Cl\n0.697474 0.048816 0.057550 Cl\n0.083561 0.588100 0.685223 Cl\n0.343025 0.381599 0.939682 Cl\n0.343026 0.618400 0.439682 Cl\n0.464088 0.087197 0.311212 Cl\n0.464088 0.912802 0.811212 Cl\n0.836432 0.423913 0.414669 Cl\n0.083562 0.411900 0.185223 Cl\n",
"nsites": 22,
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],
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"formula_full": "Al4 Cd2 Cl16",
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}