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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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{
"id": "jvasp-119217",
"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",
"nsites": 14,
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{
"id": "jvasp-103521",
"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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"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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],
"chemical_system": "Al-C-O",
"density": 2.986438833428829,
"density_atomic": 0.08775921903514435,
"volume": 182.31702806735993,
"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
},
{
"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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],
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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-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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"density_atomic": 0.03828172725112885,
"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-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",
"nsites": 14,
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"volume": 326.3686796725564,
"volume_molar": 14.038843776024896,
"formula_full": "Al4 Cd2 Se8",
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"spacegroup": 227
},
{
"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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"formula_full": "Al2 Cd1 S4",
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"spacegroup": 82
},
{
"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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"spacegroup": 227
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{
"id": "jvasp-13379",
"created_at": "2022-09-04T14:38:09.007541Z",
"updated_at": "2022-09-04T14:38:09.007576Z",
"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075443 0.035339\n6.435455 0.000000 0.000000\n0.000000 -0.594808 -12.841765\nAl Cd Cl\n4 2 16\ndirect\n0.438614 0.940249 0.455681 Al\n0.849948 0.432844 0.759425 Al\n0.849948 0.567157 0.259425 Al\n0.438614 0.059752 0.955681 Al\n0.999644 0.752336 0.501152 Cd\n0.999644 0.247665 0.001152 Cd\n0.592120 0.557416 0.171388 Cl\n0.592120 0.442585 0.671388 Cl\n0.946946 0.881681 0.298510 Cl\n0.946946 0.118320 0.798510 Cl\n0.216731 0.918300 0.046574 Cl\n0.216731 0.081701 0.546574 Cl\n0.836443 0.576113 0.914618 Cl\n0.697480 0.951104 0.557566 Cl\n0.697480 0.048896 0.057566 Cl\n0.083612 0.587897 0.685187 Cl\n0.343024 0.381606 0.939630 Cl\n0.343024 0.618395 0.439630 Cl\n0.464033 0.087328 0.311264 Cl\n0.464033 0.912673 0.811263 Cl\n0.836444 0.423888 0.414618 Cl\n0.083612 0.412104 0.185188 Cl\n",
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],
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}