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{
"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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"formula_full": "Al4 Fe4 P4 O20",
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{
"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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"elements": [
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],
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"density_atomic": 0.08046150767696543,
"volume": 198.85284854761042,
"volume_molar": 7.484499028004198,
"formula_full": "Al4 Fe6 Si6",
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"formula_anonymous": "A2B3C3",
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"spacegroup": 2
},
{
"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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"elements": [
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"density": 4.344544636467701,
"density_atomic": 0.03326783327513875,
"volume": 300.59066117398936,
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"formula_full": "Al4 Ga1 Sb5",
"formula_reduced": "Al4GaSb5",
"formula_anonymous": "AB4C5",
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"spacegroup": 44
},
{
"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,
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"volume": 639.1989449106635,
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"formula_full": "Al4 Ga4 Cl16",
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{
"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",
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"density": 5.291748459313534,
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"formula_full": "Al4 Ga4 O12",
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"spacegroup": 62
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{
"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",
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"formula_full": "Al4 Ge2 H4 O12",
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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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"density": 9.691096496739828,
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"formula_full": "Al4 Ge2 W3",
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"spacegroup": 5
},
{
"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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"volume": 259.2646151752082,
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{
"id": "jvasp-61729",
"created_at": "2022-09-04T14:35:53.417002Z",
"updated_at": "2022-09-04T14:35:53.417021Z",
"structure_string": "Al4 H12\n1.0\n0.000000 4.535996 4.535996\n4.535996 0.000000 4.535996\n4.535996 4.535996 -0.000000\nAl H\n4 12\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.569409 0.569409 0.180592 H\n0.180592 0.180592 0.569409 H\n0.569409 0.180592 0.569409 H\n0.180592 0.569409 0.180592 H\n0.180592 0.569409 0.569409 H\n0.569409 0.180592 0.180592 H\n0.819409 0.430592 0.819409 H\n0.430592 0.819409 0.430592 H\n0.819409 0.819409 0.430592 H\n0.430592 0.430592 0.819409 H\n0.819409 0.430592 0.430592 H\n0.430592 0.819409 0.819409 H\n",
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{
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"created_at": "2022-09-04T14:37:59.827069Z",
"updated_at": "2022-09-04T14:37:59.827093Z",
"structure_string": "Al4 H12 O12\n1.0\n5.083121 0.000000 0.000000\n0.000000 5.135268 0.000000\n0.000000 0.000000 7.267490\nAl H O\n4 12 12\ndirect\n0.247884 -0.000207 0.499558 Al\n0.252116 0.000207 0.999558 Al\n0.747884 0.500207 0.500442 Al\n0.752116 0.499793 0.000442 Al\n0.965335 0.705541 0.747101 H\n0.918739 0.832687 0.202816 H\n0.715123 0.039654 0.979109 H\n0.581261 0.167314 0.702816 H\n0.534665 0.294460 0.247101 H\n0.784877 0.960347 0.479109 H\n0.418739 0.667314 0.797184 H\n0.284877 0.539654 0.520891 H\n0.215123 0.460346 0.020891 H\n0.081261 0.332687 0.297184 H\n0.034665 0.205540 0.752899 H\n0.465335 0.794460 0.252899 H\n0.868297 0.538473 0.749960 O\n0.631702 0.461528 0.249960 O\n0.585483 0.177404 0.941091 O\n0.572781 0.180938 0.565010 O\n0.427219 0.680938 0.934990 O\n0.131702 0.038472 0.750040 O\n0.368298 0.961528 0.250040 O\n0.085483 0.322596 0.058909 O\n0.072781 0.319062 0.434990 O\n0.914517 0.822596 0.441091 O\n0.414517 0.677405 0.558910 O\n0.927218 0.819062 0.065010 O\n",
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{
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"created_at": "2022-09-04T14:37:38.502355Z",
"updated_at": "2022-09-04T14:37:38.502376Z",
"structure_string": "Al4 H12 O12\n1.0\n-4.271626 2.301107 4.737010\n4.447331 -2.393977 5.431589\n4.209207 2.498453 -6.446661\nAl H O\n4 12 12\ndirect\n0.472360 0.835363 0.303943 Al\n0.527703 0.164634 0.696076 Al\n-0.008911 0.670387 0.653933 Al\n0.008973 0.329610 0.346086 Al\n0.810101 0.598165 0.827051 H\n0.189960 0.401831 0.172968 H\n0.677155 0.908544 0.166937 H\n0.634985 0.829603 0.689313 H\n0.365079 0.170394 0.310707 H\n0.322907 0.091452 0.833082 H\n0.172615 0.714630 0.475048 H\n0.398875 0.465209 0.075101 H\n0.601188 0.534788 0.924919 H\n0.930147 0.943948 0.126401 H\n0.069916 0.056049 0.873618 H\n0.827448 0.285367 0.524971 H\n0.526800 0.189021 0.930496 O\n0.473264 0.810977 0.069524 O\n0.453140 0.867258 0.538988 O\n0.546923 0.132739 0.461031 O\n0.956914 0.388541 0.555356 O\n0.520013 0.438021 0.742315 O\n0.480050 0.561976 0.257704 O\n0.021821 0.057895 0.309677 O\n0.978243 0.942102 0.690343 O\n0.029666 0.283215 0.103583 O\n0.043150 0.611456 0.444664 O\n0.970399 0.716784 0.896437 O\n",
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"spacegroup": 2
},
{
"id": "jvasp-30387",
"created_at": "2022-09-04T14:37:56.204651Z",
"updated_at": "2022-09-04T14:37:56.204676Z",
"structure_string": "Al4 H12 O12\n1.0\n5.046184 0.000000 0.653385\n0.000000 8.706653 0.000000\n0.588161 0.000000 4.752855\nAl H O\n4 12 12\ndirect\n0.045451 0.333994 0.970986 Al\n0.454548 0.833994 0.029015 Al\n0.545451 0.166006 0.970985 Al\n0.954547 0.666006 0.029014 Al\n0.771638 0.181060 0.388796 H\n0.875225 0.958500 0.785919 H\n0.726924 0.883434 0.394675 H\n0.624773 0.458501 0.214080 H\n0.728360 0.681060 0.611204 H\n0.773075 0.383434 0.605325 H\n0.375226 0.541499 0.785920 H\n0.273075 0.116566 0.605326 H\n0.226924 0.616565 0.394675 H\n0.124774 0.041499 0.214081 H\n0.228361 0.818939 0.611204 H\n0.271639 0.318939 0.388797 H\n0.697989 0.802575 0.261779 O\n0.802010 0.302575 0.738221 O\n0.677048 0.669349 0.821746 O\n0.688016 0.981535 0.773784 O\n0.311983 0.018465 0.226216 O\n0.302010 0.197425 0.738222 O\n0.197989 0.697424 0.261779 O\n0.177048 0.830650 0.821747 O\n0.188017 0.518465 0.773784 O\n0.822951 0.169349 0.178253 O\n0.322951 0.330650 0.178254 O\n0.811982 0.481535 0.226216 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.521562504170556,
"density_atomic": 0.13627125773657459,
"volume": 205.47252931448455,
"volume_molar": 4.4192303351609015,
"formula_full": "Al4 H12 O12",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.448803328571429,
"spacegroup": 14
}
]
}