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{
"id": "jvasp-45396",
"created_at": "2022-09-04T14:37:06.455325Z",
"updated_at": "2022-09-04T14:37:06.455341Z",
"structure_string": "Al4 Ge4 O14\n1.0\n5.166484 -0.001359 -1.268531\n-0.761190 5.110103 -1.268531\n0.004569 0.005299 9.817912\nAl Ge O\n4 4 14\ndirect\n0.595630 0.748477 0.979419 Al\n0.251523 0.404370 0.520580 Al\n0.404369 0.251523 0.020580 Al\n0.748477 0.595630 0.479419 Al\n0.509407 0.007201 0.705123 Ge\n0.490593 0.992798 0.294877 Ge\n0.007201 0.509407 0.205123 Ge\n0.992798 0.490593 0.794877 Ge\n0.141035 0.278181 0.099635 O\n0.721818 0.858964 0.400365 O\n0.858964 0.721818 0.900365 O\n0.981947 0.437894 0.371835 O\n0.836386 0.163614 0.750000 O\n0.518790 0.681778 0.602911 O\n0.318221 0.481210 0.897089 O\n0.481210 0.318221 0.397089 O\n0.681778 0.518790 0.102911 O\n0.437894 0.981947 0.871835 O\n0.018052 0.562105 0.628165 O\n0.562105 0.018052 0.128165 O\n0.163613 0.836386 0.250000 O\n0.278181 0.141035 0.599635 O\n",
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{
"id": "jvasp-101237",
"created_at": "2022-09-04T14:36:42.871318Z",
"updated_at": "2022-09-04T14:36:42.871345Z",
"structure_string": "Al4 Ge2 W3\n1.0\n4.866229 -0.000494 0.012746\n-2.438838 4.210969 0.012746\n-0.006757 -0.011720 6.729312\nAl Ge W\n4 2 3\ndirect\n0.153479 0.846521 0.500000 Al\n0.349664 0.174217 0.169595 Al\n0.825783 0.650337 0.830406 Al\n0.819681 0.180320 0.500000 Al\n0.694099 0.844302 0.170192 Ge\n0.155698 0.305902 0.829809 Ge\n0.029700 0.514659 0.159680 W\n0.485341 0.970301 0.840321 W\n0.486941 0.513059 0.500000 W\n",
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"formula_full": "Al4 Ge2 W3",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 5
},
{
"id": "jvasp-51753",
"created_at": "2022-09-04T14:37:00.058693Z",
"updated_at": "2022-09-04T14:37:00.058721Z",
"structure_string": "Al4 Ge2 H4 O12\n1.0\n2.496927 4.245657 -0.977912\n-2.496927 4.245657 0.977912\n0.021409 0.000000 9.470470\nAl Ge H O\n4 2 4 12\ndirect\n0.469793 0.297909 0.914227 Al\n0.297909 0.469792 0.585773 Al\n0.530208 0.702091 0.085773 Al\n0.702092 0.530208 0.414227 Al\n0.027447 0.027446 0.750000 Ge\n0.972554 0.972554 0.250000 Ge\n0.920328 0.387266 0.947703 H\n0.387266 0.920328 0.552297 H\n0.079673 0.612735 0.052297 H\n0.612735 0.079672 0.447703 H\n0.484660 0.713078 0.541098 O\n0.713079 0.484660 0.958903 O\n0.356722 0.836549 0.237776 O\n0.836549 0.356722 0.262224 O\n0.643279 0.163452 0.762224 O\n0.069441 0.246557 0.588866 O\n0.753443 0.930560 0.088866 O\n0.930560 0.753443 0.411134 O\n0.246558 0.069441 0.911134 O\n0.286922 0.515341 0.041097 O\n0.163452 0.643279 0.737776 O\n0.515341 0.286922 0.458903 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.7117774095192897,
"density_atomic": 0.10946771827141032,
"volume": 200.9724907707859,
"volume_molar": 5.501293765043061,
"formula_full": "Al4 Ge2 H4 O12",
"formula_reduced": "Al2Ge(HO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 15
},
{
"id": "jvasp-50544",
"created_at": "2022-09-04T14:37:18.061719Z",
"updated_at": "2022-09-04T14:37:18.061740Z",
"structure_string": "Al4 Ga4 O12\n1.0\n4.907146 -0.000000 0.000000\n-0.000000 5.000326 0.000000\n0.000000 0.000000 7.402175\nAl Ga O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.008085 0.961691 0.750000 Ga\n0.491916 0.461691 0.750000 Ga\n0.508085 0.538310 0.250000 Ga\n0.991916 0.038310 0.250000 Ga\n0.822770 0.817432 0.069181 O\n0.677231 0.317432 0.430819 O\n0.677231 0.317432 0.069181 O\n0.627809 0.082459 0.750000 O\n0.372192 0.917541 0.250000 O\n0.177231 0.182568 0.569180 O\n0.322770 0.682569 0.569180 O\n0.177231 0.182568 0.930819 O\n0.822770 0.817432 0.430819 O\n0.127808 0.417541 0.250000 O\n0.322770 0.682569 0.930819 O\n0.872192 0.582460 0.750000 O\n",
"nsites": 20,
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"elements": [
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"density": 5.291748459313534,
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"volume": 181.62960869117228,
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"formula_full": "Al4 Ga4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-96782",
"created_at": "2022-09-04T14:35:58.348785Z",
"updated_at": "2022-09-04T14:35:58.348803Z",
"structure_string": "Al4 Ga4 Cl16\n1.0\n7.148255 0.187942 0.000000\n-0.269104 9.413469 0.000000\n0.000000 0.000000 9.492050\nAl Ga Cl\n4 4 16\ndirect\n0.250083 0.682970 0.499777 Al\n0.249918 0.817030 0.999777 Al\n0.749918 0.317030 0.500223 Al\n0.750083 0.182970 0.000223 Al\n0.823792 0.750182 0.749878 Ga\n0.676210 0.749818 0.249878 Ga\n0.176209 0.249818 0.250122 Ga\n0.323791 0.250182 0.750122 Ga\n0.669003 0.053301 0.822175 Cl\n0.830998 0.446699 0.322175 Cl\n0.509029 0.184419 0.456331 Cl\n-0.009029 0.315581 -0.043669 Cl\n0.490972 0.815581 0.543669 Cl\n0.009029 0.684419 0.043669 Cl\n0.830691 0.053485 0.178390 Cl\n0.010020 0.815582 0.455900 Cl\n0.169310 0.946515 0.821610 Cl\n0.330691 0.553486 0.321610 Cl\n0.169003 0.553301 0.677825 Cl\n0.489981 0.684418 0.955900 Cl\n0.989981 0.184418 0.544100 Cl\n0.510020 0.315582 0.044100 Cl\n0.669310 0.446514 0.678390 Cl\n0.330998 0.946699 0.177825 Cl\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.478514919519226,
"density_atomic": 0.03754699564367134,
"volume": 639.1989449106635,
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"formula_full": "Al4 Ga4 Cl16",
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"formula_anonymous": "ABC4",
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"spacegroup": 52
},
{
"id": "jvasp-101747",
"created_at": "2022-09-04T14:36:48.902137Z",
"updated_at": "2022-09-04T14:36:48.902168Z",
"structure_string": "Al4 Ga1 Sb5\n1.0\n5.990037 0.002302 -9.973745\n-0.232269 4.314358 -10.802245\n0.001686 -0.002302 11.634265\nAl Ga Sb\n4 1 5\ndirect\n0.400255 0.400180 0.000075 Al\n0.799880 0.800194 0.999689 Al\n0.199494 0.199807 0.999688 Al\n0.599895 0.599820 0.000076 Al\n0.000337 0.000000 0.000337 Ga\n0.750853 0.500000 0.250854 Sb\n0.150253 0.900208 0.250046 Sb\n0.549544 0.299946 0.249599 Sb\n0.949653 0.700054 0.249599 Sb\n0.349838 0.099792 0.250046 Sb\n",
"nsites": 10,
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"Sb"
],
"chemical_system": "Al-Ga-Sb",
"density": 4.344544636467701,
"density_atomic": 0.03326783327513875,
"volume": 300.59066117398936,
"volume_molar": 18.101992727312307,
"formula_full": "Al4 Ga1 Sb5",
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"formula_anonymous": "AB4C5",
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"spacegroup": 44
},
{
"id": "jvasp-12985",
"created_at": "2022-09-04T14:36:57.941294Z",
"updated_at": "2022-09-04T14:36:57.941317Z",
"structure_string": "Al4 Fe6 Si6\n1.0\n4.628344 -0.001163 -0.000435\n-1.172537 6.233632 -0.005873\n-2.165146 -1.979078 6.894743\nAl Fe Si\n4 6 6\ndirect\n0.414374 0.675499 0.053410 Al\n0.950099 0.357749 0.728839 Al\n0.049900 0.642251 0.271162 Al\n0.585624 0.324501 0.946590 Al\n0.634508 0.972918 0.767174 Fe\n0.365490 0.027082 0.232827 Fe\n0.863685 0.681846 0.943835 Fe\n0.136313 0.318154 0.056166 Fe\n0.958887 0.707425 0.582662 Fe\n0.041111 0.292575 0.417339 Fe\n0.542235 0.411629 0.347508 Si\n0.274551 0.040052 0.531087 Si\n0.457763 0.588371 0.652492 Si\n0.822919 0.024854 0.114270 Si\n0.177079 0.975146 0.885731 Si\n0.725447 0.959948 0.468914 Si\n",
"nsites": 16,
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],
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"density": 5.106463638219447,
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"volume": 198.85284854761042,
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"formula_full": "Al4 Fe6 Si6",
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"formula_anonymous": "A2B3C3",
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"spacegroup": 2
},
{
"id": "jvasp-97389",
"created_at": "2022-09-04T14:35:51.348805Z",
"updated_at": "2022-09-04T14:35:51.348828Z",
"structure_string": "Al4 Fe4 P4 O20\n1.0\n5.480674 0.006217 0.000007\n-1.055706 7.100451 -0.000014\n0.000017 -0.000018 10.477460\nAl Fe P O\n4 4 4 20\ndirect\n0.546324 0.360085 0.174596 Al\n0.953676 0.639916 0.674597 Al\n0.046323 0.360084 0.325403 Al\n0.453677 0.639915 0.825405 Al\n0.102320 0.016837 0.142019 Fe\n0.897679 0.983164 0.857982 Fe\n0.602318 0.016837 0.357981 Fe\n0.397681 0.983163 0.642019 Fe\n0.441624 0.221794 0.901852 P\n0.558374 0.778206 0.098149 P\n0.941626 0.221793 0.598148 P\n0.058373 0.778207 0.401852 P\n0.603607 0.607711 0.179230 O\n0.396391 0.392289 0.820771 O\n0.896392 0.392288 0.679229 O\n0.103606 0.607712 0.320771 O\n0.691425 0.117756 0.548116 O\n0.259824 0.727616 0.715013 O\n0.240176 0.272385 0.215014 O\n0.108281 0.288187 0.482791 O\n0.391718 0.711812 0.982792 O\n0.891718 0.711813 0.517209 O\n0.608281 0.288188 0.017209 O\n0.429436 0.913971 0.180864 O\n0.070565 0.086029 0.680862 O\n0.570564 0.086029 0.819137 O\n0.929435 0.913971 0.319139 O\n0.191423 0.117756 0.951884 O\n0.308574 0.882244 0.451885 O\n0.808575 0.882244 0.048117 O\n0.759825 0.727615 0.784986 O\n0.740175 0.272384 0.284987 O\n",
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],
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"density_atomic": 0.07846948842997568,
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"formula_full": "Al4 Fe4 P4 O20",
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"spacegroup": 14
},
{
"id": "jvasp-19282",
"created_at": "2022-09-04T14:37:00.103610Z",
"updated_at": "2022-09-04T14:37:00.103643Z",
"structure_string": "Al4 Fe4 O14\n1.0\n5.665597 0.000081 3.271183\n1.888624 5.341846 3.271159\n-0.000243 -0.000203 6.542787\nAl Fe O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n-0.000000 0.500001 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.500000 0.500001 0.500000 Al\n0.000000 0.500000 -0.000000 Fe\n0.500001 -0.000001 -0.000001 Fe\n0.000001 -0.000001 0.500000 Fe\n0.000000 -0.000000 -0.000000 Fe\n0.656699 0.093322 0.093272 O\n0.093389 0.093326 0.656653 O\n0.656682 0.656696 0.093277 O\n0.906611 0.343376 0.343361 O\n0.343347 0.906675 0.343320 O\n0.343317 0.343306 0.906723 O\n0.343301 0.906680 0.906728 O\n0.906610 0.343333 0.906721 O\n0.093390 0.656624 0.656639 O\n0.656654 0.093325 0.656680 O\n0.375037 0.374992 0.374964 O\n0.624963 0.625009 0.625036 O\n0.906611 0.906675 0.343348 O\n0.093389 0.656669 0.093278 O\n",
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"volume_molar": 5.420516426923002,
"formula_full": "Al4 Fe4 O14",
"formula_reduced": "Al2Fe2O7",
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"spacegroup": 227
},
{
"id": "jvasp-43622",
"created_at": "2022-09-04T14:35:43.951540Z",
"updated_at": "2022-09-04T14:35:43.951551Z",
"structure_string": "Al4 Fe4 O12\n1.0\n4.857429 0.000000 0.000000\n-0.000000 5.116886 0.000000\n0.000000 0.000000 7.351298\nAl Fe O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.024807 0.945166 0.750000 Fe\n0.475193 0.445165 0.750000 Fe\n0.524808 0.554835 0.250000 Fe\n0.975193 0.054835 0.250000 Fe\n0.808904 0.804794 0.071639 O\n0.691097 0.304794 0.428361 O\n0.691097 0.304794 0.071639 O\n0.638219 0.057893 0.750000 O\n0.361781 0.942108 0.250000 O\n0.191097 0.195207 0.571640 O\n0.308904 0.695207 0.928361 O\n0.191097 0.195207 0.928361 O\n0.808904 0.804794 0.428361 O\n0.138219 0.442107 0.250000 O\n0.308904 0.695207 0.571640 O\n0.861781 0.557894 0.750000 O\n",
"nsites": 20,
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],
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"density": 4.755790703830712,
"density_atomic": 0.10945957683520803,
"volume": 182.71585345254994,
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"formula_full": "Al4 Fe4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-49693",
"created_at": "2022-09-04T14:37:14.194706Z",
"updated_at": "2022-09-04T14:37:14.194722Z",
"structure_string": "Al4 Fe4 O12\n1.0\n4.852496 -0.000497 -0.000833\n0.000454 4.926671 -0.001774\n0.001159 0.002623 7.258385\nAl Fe O\n4 4 12\ndirect\n0.005165 0.040011 0.749893 Al\n0.505173 0.459996 0.249897 Al\n0.494827 0.540002 0.750104 Al\n0.994835 0.959988 0.250109 Al\n-0.000000 0.500000 0.500001 Fe\n0.500001 -0.000001 0.500001 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.360146 0.897058 0.749973 O\n0.860145 0.602940 0.249972 O\n0.333057 0.670327 0.075010 O\n0.833011 0.829644 0.924792 O\n0.166935 0.170323 0.424997 O\n0.833066 0.829676 0.575004 O\n0.666943 0.329671 0.924991 O\n0.166989 0.170355 0.075209 O\n0.639854 0.102941 0.250029 O\n0.333009 0.670357 0.424795 O\n0.666991 0.329642 0.575206 O\n0.139855 0.397059 0.750030 O\n",
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],
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"formula_full": "Al4 Fe4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-11602",
"created_at": "2022-09-04T14:37:12.697885Z",
"updated_at": "2022-09-04T14:37:12.697899Z",
"structure_string": "Al4 Fe2 O8\n1.0\n5.672464 0.021673 0.019385\n2.855002 4.901660 0.019385\n2.858316 1.650249 4.667611\nAl Fe O\n4 2 8\ndirect\n0.128930 0.128930 0.121070 Al\n0.500000 0.500000 -0.000001 Al\n0.500000 0.500000 0.499999 Al\n0.871071 0.871071 0.878928 Al\n0.000000 0.500000 0.499999 Fe\n0.500000 -0.000000 0.499999 Fe\n0.263000 0.263000 0.239531 O\n0.263000 0.263000 0.734469 O\n0.267950 0.734973 0.248538 O\n0.734972 0.267949 0.248538 O\n0.265028 0.732051 0.751460 O\n0.732051 0.265028 0.751460 O\n0.737001 0.737001 0.265529 O\n0.737001 0.737001 0.760467 O\n",
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"formula_full": "Al4 Fe2 O8",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
}
]
}