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{
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{
"id": "jvasp-97811",
"created_at": "2022-09-04T14:38:18.147648Z",
"updated_at": "2022-09-04T14:38:18.147668Z",
"structure_string": "V8 Cd4 P8 O36\n1.0\n6.363770 0.000000 0.000000\n-0.000000 7.273818 0.000000\n0.000000 0.000000 14.408958\nV Cd P O\n8 4 8 36\ndirect\n0.000000 0.500000 0.500000 V\n0.500001 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.250000 0.845899 0.619572 V\n0.250000 0.654101 0.119572 V\n0.749999 0.345899 0.880429 V\n0.500001 0.000000 0.000000 V\n0.749999 0.154101 0.380429 V\n0.250000 0.129999 0.220849 Cd\n0.749999 0.870001 0.779151 Cd\n0.749999 0.629998 0.279151 Cd\n0.250000 0.370001 0.720849 Cd\n0.749999 0.634458 0.067963 P\n0.749999 0.865541 0.567963 P\n0.250000 0.134458 0.432037 P\n0.250000 0.365541 0.932037 P\n0.250000 0.883182 0.807501 P\n0.749999 0.116817 0.192499 P\n0.749999 0.383183 0.692499 P\n0.250000 0.616817 0.307501 P\n0.749999 0.491713 0.992720 O\n0.749999 0.957754 0.264916 O\n0.250000 0.508286 0.007280 O\n0.250000 0.991714 0.507280 O\n0.749999 0.008286 0.492720 O\n0.749999 0.542245 0.764916 O\n0.250000 0.457755 0.235084 O\n0.250000 0.042245 0.735084 O\n0.048649 0.612852 0.369164 O\n0.059414 0.123840 0.365523 O\n0.548648 0.387147 0.630836 O\n0.951350 0.112853 0.130836 O\n0.451351 0.887147 0.869164 O\n0.951350 0.387147 0.630836 O\n0.451351 0.612852 0.369164 O\n0.048649 0.887147 0.869164 O\n0.548648 0.112853 0.130836 O\n0.250000 0.328668 0.478337 O\n0.749999 0.671333 0.521663 O\n0.749999 0.828667 0.021663 O\n0.250000 0.171332 0.978337 O\n0.440586 0.376161 0.865523 O\n0.749999 0.131738 0.946768 O\n0.250000 0.631738 0.553232 O\n0.749999 0.368262 0.446768 O\n0.749999 0.208430 0.754835 O\n0.250000 0.791571 0.245165 O\n0.250000 0.708430 0.745165 O\n0.749999 0.291570 0.254835 O\n0.440586 0.123840 0.365523 O\n0.940585 0.876161 0.634478 O\n0.559415 0.623840 0.134477 O\n0.059414 0.376161 0.865523 O\n0.559415 0.876161 0.634478 O\n0.250000 0.868263 0.053232 O\n0.940585 0.623840 0.134477 O\n",
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],
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"density_atomic": 0.08396118246757724,
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"volume_molar": 7.172529713151112,
"formula_full": "V8 Cd4 P8 O36",
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{
"id": "jvasp-27075",
"created_at": "2022-09-04T14:38:02.793569Z",
"updated_at": "2022-09-04T14:38:02.793596Z",
"structure_string": "Li4 Al20 O32\n1.0\n7.974386 -0.000000 -0.000000\n-0.000000 7.974386 -0.000000\n0.000000 -0.000000 7.974386\nLi Al O\n4 20 32\ndirect\n0.125000 0.875000 0.375000 Li\n0.375000 0.125000 0.875000 Li\n0.625000 0.625000 0.625000 Li\n0.875000 0.375000 0.125000 Li\n0.881449 0.125000 0.368551 Al\n0.875000 0.868552 0.618552 Al\n0.868552 0.618552 0.875000 Al\n0.752229 0.247772 0.747772 Al\n0.631449 0.381449 0.375000 Al\n0.625000 0.131449 0.118551 Al\n0.618552 0.875000 0.868552 Al\n0.502228 0.002228 0.497772 Al\n0.497772 0.502228 0.002228 Al\n0.747772 0.752229 0.247772 Al\n0.375000 0.631449 0.381449 Al\n0.368551 0.881449 0.125000 Al\n0.252228 0.252228 0.252228 Al\n0.247772 0.747772 0.752229 Al\n0.131449 0.118551 0.625000 Al\n0.125000 0.368551 0.881449 Al\n0.118551 0.625000 0.131449 Al\n0.002228 0.497772 0.502228 Al\n0.997772 0.997772 0.997772 Al\n0.381449 0.375000 0.631449 Al\n0.384717 0.115135 0.132193 O\n0.384866 0.867808 0.884717 O\n0.385422 0.385422 0.385422 O\n0.615135 0.367807 0.615284 O\n0.617808 0.365135 0.134716 O\n0.632193 0.115284 0.884866 O\n0.882193 0.634866 0.634717 O\n0.634866 0.634717 0.882193 O\n0.635422 0.135422 0.364578 O\n0.865135 0.365284 0.382193 O\n0.884717 0.384866 0.867808 O\n0.885422 0.114578 0.614578 O\n0.382193 0.865135 0.365284 O\n0.634717 0.882193 0.634866 O\n0.367807 0.615284 0.615135 O\n0.865284 0.117807 0.134865 O\n0.365135 0.134716 0.617808 O\n0.364578 0.635422 0.135422 O\n0.134865 0.865284 0.117807 O\n0.132193 0.384717 0.115135 O\n0.117807 0.134865 0.865284 O\n0.115284 0.884866 0.632193 O\n0.115135 0.132193 0.384717 O\n0.114578 0.614578 0.885422 O\n0.884866 0.632193 0.115284 O\n0.867808 0.884717 0.384866 O\n0.134716 0.617808 0.365135 O\n0.864579 0.864579 0.864579 O\n0.615284 0.615135 0.367807 O\n0.614578 0.885422 0.114578 O\n0.365284 0.382193 0.865135 O\n0.135422 0.364578 0.635422 O\n",
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"elements": [
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"Al",
"O"
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"density_atomic": 0.11043233764277668,
"volume": 507.0978410431478,
"volume_molar": 5.453240317596324,
"formula_full": "Li4 Al20 O32",
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"spacegroup": 212
},
{
"id": "jvasp-29851",
"created_at": "2022-09-04T14:37:09.946013Z",
"updated_at": "2022-09-04T14:37:09.946034Z",
"structure_string": "Al8 H24 O24\n1.0\n8.696277 0.119126 0.157301\n0.068797 5.079924 0.028779\n0.164805 0.052175 9.258694\nAl H O\n8 24 24\ndirect\n0.840452 0.033829 0.510447 Al\n0.340393 0.468694 0.483599 Al\n0.153013 0.500124 0.990630 Al\n0.666681 0.017401 0.017813 Al\n0.170786 0.981261 0.486849 Al\n0.669731 0.534374 0.510679 Al\n0.814173 0.494408 0.021047 Al\n0.335982 0.010762 0.983181 Al\n0.381669 0.643943 0.811500 H\n0.309090 0.167246 0.697556 H\n0.787154 0.322717 0.299852 H\n0.698017 0.714731 0.801705 H\n0.415358 0.369886 0.117322 H\n0.597814 0.987415 0.392435 H\n0.184982 0.668396 0.696416 H\n0.778760 0.817121 0.230556 H\n0.802340 0.210049 0.801915 H\n0.208563 0.790629 0.218763 H\n0.612846 0.161087 0.686742 H\n0.059878 0.911577 0.133760 H\n0.103299 0.144199 0.815354 H\n0.234865 0.277770 0.271607 H\n0.981344 0.681338 0.384823 H\n0.519058 0.337978 0.878507 H\n0.004243 0.353409 0.218981 H\n0.564323 0.358152 0.283203 H\n0.456228 0.825683 0.611839 H\n0.514220 0.682087 0.111546 H\n0.962551 0.836250 0.891502 H\n0.890161 0.653308 0.686658 H\n0.395291 0.847663 0.302039 H\n0.034874 0.336424 0.608000 H\n0.175788 0.652060 0.591777 O\n0.199097 0.288240 0.374369 O\n0.684445 0.862308 0.406664 O\n0.164155 0.826557 0.117047 O\n0.672466 0.691899 0.905384 O\n0.829371 0.354706 0.396466 O\n0.332001 0.143287 0.593719 O\n0.303666 0.702872 0.885032 O\n0.806444 0.814223 0.126060 O\n0.699356 0.233285 0.629533 O\n0.659580 0.323413 0.127025 O\n0.016671 0.145726 0.611079 O\n0.307519 0.779240 0.360764 O\n0.809852 0.724673 0.624525 O\n0.985518 0.645146 0.893428 O\n0.481977 0.869587 0.114166 O\n0.525290 0.372790 0.387983 O\n0.998539 0.362680 0.113651 O\n0.507917 0.145993 0.882394 O\n0.996613 0.872060 0.389433 O\n0.481765 0.634538 0.612175 O\n0.309554 0.315362 0.099734 O\n0.185688 0.201661 0.876986 O\n0.825283 0.180906 0.904605 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Al-H-O",
"density": 2.534815290243726,
"density_atomic": 0.13698746993584296,
"volume": 408.7965127484081,
"volume_molar": 4.396125253514372,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.452403328571429,
"spacegroup": 1
},
{
"id": "jvasp-97504",
"created_at": "2022-09-04T14:38:11.609822Z",
"updated_at": "2022-09-04T14:38:11.609847Z",
"structure_string": "Al8 H24 O24\n1.0\n8.703333 0.000000 0.000000\n0.000000 5.052889 -0.015184\n0.000000 0.028755 9.264123\nAl H O\n8 24 24\ndirect\n0.334536 0.968528 0.486850 Al\n0.665464 0.031472 0.513150 Al\n0.834536 0.531472 0.513150 Al\n0.165464 0.468528 0.486850 Al\n0.834538 0.968445 0.013153 Al\n0.165462 0.031554 0.986847 Al\n0.334538 0.531554 0.986847 Al\n0.665462 0.468445 0.013153 Al\n0.460841 0.173566 0.110782 H\n0.539158 0.826434 0.889218 H\n0.691202 0.170610 0.804513 H\n0.308798 0.829389 0.195487 H\n0.387972 0.158543 0.811726 H\n0.887971 0.341456 0.188274 H\n0.112028 0.658543 0.811727 H\n0.039159 0.673566 0.110782 H\n0.612028 0.841456 0.188274 H\n0.191202 0.329389 0.195487 H\n0.960841 0.326434 0.889218 H\n0.808798 0.670610 0.804513 H\n0.387977 0.341551 0.311701 H\n0.612023 0.658448 0.688299 H\n0.960903 0.173563 0.389243 H\n0.539096 0.673563 0.389243 H\n0.460903 0.326437 0.610757 H\n0.191226 0.170672 0.695487 H\n0.039097 0.826437 0.610757 H\n0.691225 0.329328 0.304513 H\n0.308774 0.670672 0.695487 H\n0.887977 0.158448 0.688299 H\n0.112023 0.841551 0.311702 H\n0.808774 0.829328 0.304513 H\n0.196385 0.729758 0.870129 O\n0.983306 0.135084 0.887050 O\n0.803614 0.270242 0.129871 O\n0.829505 0.643050 0.907957 O\n0.170494 0.356949 0.092043 O\n0.329506 0.856949 0.092044 O\n0.670494 0.143050 0.907956 O\n0.516693 0.635084 0.887050 O\n0.483307 0.364915 0.112950 O\n0.016693 0.864916 0.112950 O\n0.696368 0.729644 0.629863 O\n0.829496 0.856879 0.407951 O\n0.196368 0.770355 0.370137 O\n0.803631 0.229644 0.629863 O\n0.329496 0.643120 0.592049 O\n0.670504 0.356879 0.407951 O\n0.170504 0.143120 0.592049 O\n0.483330 0.135070 0.612953 O\n0.516670 0.864930 0.387047 O\n0.983330 0.364929 0.387047 O\n0.016670 0.635070 0.612953 O\n0.303614 0.229758 0.870129 O\n0.303632 0.270355 0.370137 O\n0.696385 0.770242 0.129871 O\n",
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"density_atomic": 0.13745302602954756,
"volume": 407.41191094593995,
"volume_molar": 4.381235491101848,
"formula_full": "Al8 H24 O24",
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},
{
"id": "jvasp-97528",
"created_at": "2022-09-04T14:36:21.978538Z",
"updated_at": "2022-09-04T14:36:21.978575Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.808197 0.000000 0.000000\n-4.904099 8.494148 -0.000000\n-0.000000 -0.000000 10.207303\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662173 Ca\n0.666667 0.333333 0.676345 Ca\n0.333333 0.666667 0.337827 Ca\n0.666667 0.333333 0.323655 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020548 0.400516 0.851017 Si\n0.379968 0.979452 0.148983 Si\n0.406902 0.384368 0.500000 Si\n0.599484 0.620033 0.148983 Si\n0.020548 0.400516 0.148983 Si\n0.977466 0.593098 0.500000 Si\n0.379968 0.979452 0.851017 Si\n0.599484 0.620033 0.851017 Si\n0.615633 0.022535 0.500000 Si\n0.270388 0.262736 0.825951 Pb\n0.992347 0.729612 0.825951 Pb\n0.737265 0.007653 0.174049 Pb\n0.751410 0.746543 0.500000 Pb\n0.992347 0.729612 0.174049 Pb\n0.253457 0.004867 0.500000 Pb\n0.995134 0.248591 0.500000 Pb\n0.737265 0.007653 0.825951 Pb\n0.270388 0.262736 0.174049 Pb\n0.878974 0.398760 0.500000 O\n0.461562 0.868215 0.169841 O\n0.907630 0.645521 0.374089 O\n0.406652 0.538438 0.830159 O\n0.236149 0.929901 0.746166 O\n0.835549 0.344666 0.149780 O\n0.907630 0.645521 0.625911 O\n0.077652 0.370308 0.000000 O\n0.601241 0.480214 0.500000 O\n0.519786 0.121027 0.500000 O\n0.835549 0.344666 0.850219 O\n0.131786 0.593348 0.169841 O\n0.166696 0.672955 0.500000 O\n0.406652 0.538438 0.169841 O\n0.070100 0.306249 0.746166 O\n0.461562 0.868215 0.830159 O\n0.327045 0.493741 0.500000 O\n0.506260 0.833305 0.500000 O\n0.629692 0.707344 0.000000 O\n0.292656 0.922348 0.000000 O\n0.737891 0.092370 0.625911 O\n0.354479 0.262109 0.374089 O\n0.693751 0.763851 0.253834 O\n0.070100 0.306249 0.253834 O\n0.509117 0.164452 0.149780 O\n0.655335 0.490883 0.850219 O\n0.509117 0.164452 0.850219 O\n0.131786 0.593348 0.830159 O\n0.655335 0.490883 0.149780 O\n0.236149 0.929901 0.253834 O\n0.693751 0.763851 0.746166 O\n0.354479 0.262109 0.625911 O\n0.737891 0.092370 0.374089 O\n",
"nsites": 57,
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"elements": [
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"O"
],
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"density_atomic": 0.06702778144535189,
"volume": 850.3936542562193,
"volume_molar": 8.984544363757413,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
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"spacegroup": 174
},
{
"id": "jvasp-99354",
"created_at": "2022-09-04T14:36:03.701454Z",
"updated_at": "2022-09-04T14:36:03.701479Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.819561 0.000000 0.000000\n-4.909781 8.503989 -0.000000\n-0.000000 0.000000 10.214128\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662041 Ca\n0.666667 0.333333 0.676631 Ca\n0.333333 0.666667 0.337959 Ca\n0.666667 0.333333 0.323369 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020705 0.400541 0.850828 Si\n0.379836 0.979295 0.149172 Si\n0.406738 0.384274 0.500000 Si\n0.599459 0.620164 0.149172 Si\n0.020705 0.400541 0.149172 Si\n0.977535 0.593262 0.500000 Si\n0.379836 0.979295 0.850828 Si\n0.599459 0.620164 0.850828 Si\n0.615726 0.022464 0.500000 Si\n0.270302 0.262860 0.825828 Pb\n0.992558 0.729698 0.825828 Pb\n0.737140 0.007442 0.174172 Pb\n0.751356 0.746479 0.500000 Pb\n0.992558 0.729698 0.174172 Pb\n0.253521 0.004877 0.500000 Pb\n0.995123 0.248644 0.500000 Pb\n0.737140 0.007442 0.825828 Pb\n0.270302 0.262860 0.174172 Pb\n0.879427 0.398821 0.500000 O\n0.461826 0.868318 0.170065 O\n0.907751 0.645590 0.373886 O\n0.406492 0.538174 0.829935 O\n0.235857 0.929537 0.745954 O\n0.835599 0.344545 0.149746 O\n0.907751 0.645590 0.626114 O\n0.078012 0.370906 0.000000 O\n0.601179 0.480605 0.500000 O\n0.519394 0.120573 0.500000 O\n0.835599 0.344545 0.850254 O\n0.131682 0.593508 0.170065 O\n0.166931 0.673543 0.500000 O\n0.406492 0.538174 0.170065 O\n0.070463 0.306320 0.745954 O\n0.461826 0.868318 0.829935 O\n0.326457 0.493388 0.500000 O\n0.506612 0.833070 0.500000 O\n0.629094 0.707105 0.000000 O\n0.292895 0.921988 0.000000 O\n0.737839 0.092249 0.626114 O\n0.354410 0.262161 0.373886 O\n0.693680 0.764143 0.254046 O\n0.070463 0.306320 0.254046 O\n0.508946 0.164401 0.149746 O\n0.655455 0.491054 0.850254 O\n0.508946 0.164401 0.850254 O\n0.131682 0.593508 0.829935 O\n0.655455 0.491054 0.149746 O\n0.235857 0.929537 0.254046 O\n0.693680 0.764143 0.745954 O\n0.354410 0.262161 0.626114 O\n0.737839 0.092249 0.373886 O\n",
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"elements": [
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"density_atomic": 0.06682805134013003,
"volume": 852.9352398724168,
"volume_molar": 9.011396620484312,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
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"spacegroup": 174
},
{
"id": "jvasp-98324",
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