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{
"id": "jvasp-87334",
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"structure_string": "Fe24 O32\n1.0\n8.144257 -0.000000 0.000000\n0.000000 8.144257 0.000000\n0.000000 0.000000 8.144257\nFe O\n24 32\ndirect\n0.500000 0.500000 0.500000 Fe\n0.375000 0.375000 0.875000 Fe\n0.625000 0.625000 0.125000 Fe\n0.875000 0.375000 0.375000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.875000 0.875000 0.875000 Fe\n0.125000 0.125000 0.125000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.750000 0.750000 Fe\n0.500000 0.250000 0.250000 Fe\n0.000000 0.500000 0.000000 Fe\n0.375000 0.875000 0.375000 Fe\n0.750000 0.500000 0.750000 Fe\n0.250000 0.500000 0.250000 Fe\n0.250000 0.750000 0.000000 Fe\n0.750000 0.250000 0.000000 Fe\n0.250000 0.000000 0.750000 Fe\n0.750000 0.000000 0.250000 Fe\n0.000000 0.750000 0.250000 Fe\n0.500000 0.000000 0.000000 Fe\n0.250000 0.250000 0.500000 Fe\n0.750000 0.750000 0.500000 Fe\n0.000000 0.250000 0.750000 Fe\n0.511545 0.511545 0.738455 O\n0.988455 0.988455 0.261545 O\n0.988455 0.261545 0.988455 O\n0.011545 0.738455 0.011545 O\n0.011545 0.011545 0.738455 O\n0.511545 0.738455 0.511545 O\n0.738455 0.011545 0.011545 O\n0.761545 0.261545 0.761545 O\n0.238455 0.738455 0.238455 O\n0.261545 0.488455 0.488455 O\n0.738455 0.511545 0.511545 O\n0.261545 0.988455 0.988455 O\n0.488455 0.488455 0.261545 O\n0.488455 0.261545 0.488455 O\n0.738455 0.238455 0.238455 O\n0.511545 0.011545 0.238455 O\n0.761545 0.988455 0.488455 O\n0.238455 0.011545 0.511545 O\n0.488455 0.761545 0.988455 O\n0.511545 0.238455 0.011545 O\n0.988455 0.488455 0.761545 O\n0.011545 0.511545 0.238455 O\n0.238455 0.511545 0.011545 O\n0.761545 0.488455 0.988455 O\n0.011545 0.238455 0.511545 O\n0.988455 0.761545 0.488455 O\n0.761545 0.761545 0.261545 O\n0.488455 0.988455 0.761545 O\n0.738455 0.738455 0.738455 O\n0.261545 0.261545 0.261545 O\n0.261545 0.761545 0.761545 O\n0.238455 0.238455 0.738455 O\n",
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{
"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",
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"elements": [
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"H",
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],
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"volume": 408.7965127484081,
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"formula_full": "Al8 H24 O24",
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},
{
"id": "jvasp-22035",
"created_at": "2022-09-04T14:37:36.072589Z",
"updated_at": "2022-09-04T14:37:36.072614Z",
"structure_string": "Sr8 Ga16 S32\n1.0\n11.598408 0.015575 -3.104224\n-6.741207 9.438190 -3.104224\n-0.020966 -0.040807 12.123452\nSr Ga S\n8 16 32\ndirect\n0.875000 0.124999 0.250000 Sr\n0.873064 0.623064 0.246131 Sr\n0.376935 0.126935 0.253870 Sr\n0.126935 0.376935 0.753869 Sr\n0.124999 0.875000 0.750000 Sr\n0.624999 0.374999 0.750000 Sr\n0.375000 0.625000 0.250000 Sr\n0.623064 0.873064 0.746131 Sr\n0.888141 0.863131 0.998955 Ga\n0.864177 0.389187 0.501045 Ga\n0.136868 0.111858 0.501045 Ga\n0.610812 0.135822 0.998955 Ga\n0.111858 0.136868 0.001045 Ga\n0.135822 0.610812 0.498955 Ga\n0.389187 0.864178 0.001045 Ga\n0.863131 0.888141 0.498956 Ga\n0.360064 0.467926 0.500368 Ga\n0.967558 0.359696 0.999632 Ga\n0.467927 0.360064 0.000368 Ga\n0.359696 0.967559 0.499633 Ga\n0.639935 0.532073 0.499632 Ga\n0.032441 0.640303 0.000368 Ga\n0.532072 0.639935 0.999632 Ga\n0.640303 0.032440 0.500368 Ga\n0.084476 0.583780 0.665881 S\n0.081404 0.082101 0.665881 S\n0.416219 0.915523 0.834119 S\n0.917898 0.918595 0.834119 S\n0.812432 0.154590 0.997839 S\n0.082101 0.081404 0.165881 S\n0.156751 0.314594 0.502161 S\n0.845409 0.187566 0.502161 S\n0.685404 0.843248 0.997839 S\n0.187567 0.845410 0.002161 S\n0.843248 0.685405 0.497839 S\n0.154590 0.812433 0.497839 S\n0.314595 0.156751 0.002161 S\n0.152390 0.341622 0.002171 S\n0.339450 0.650219 0.497829 S\n0.658378 0.847609 0.497829 S\n0.349780 0.660549 0.002171 S\n0.583780 0.084476 0.165881 S\n0.847609 0.658378 0.997829 S\n0.341621 0.152390 0.502171 S\n0.650219 0.339450 0.997829 S\n0.582159 0.082245 0.666502 S\n0.415742 0.415656 0.833497 S\n0.917754 0.417840 0.833498 S\n0.584342 0.584256 0.666503 S\n0.417840 0.917754 0.333498 S\n0.584257 0.584343 0.166503 S\n0.082245 0.582159 0.166503 S\n0.415657 0.415743 0.333498 S\n0.915523 0.416219 0.334119 S\n0.660549 0.349780 0.502171 S\n0.918595 0.917899 0.334120 S\n",
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"elements": [
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"Ga",
"S"
],
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"density_atomic": 0.04224928341044348,
"volume": 1325.4662678173972,
"volume_molar": 14.253829352550401,
"formula_full": "Sr8 Ga16 S32",
"formula_reduced": "Sr(GaS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 70
},
{
"id": "jvasp-12810",
"created_at": "2022-09-04T14:38:29.184153Z",
"updated_at": "2022-09-04T14:38:29.184178Z",
"structure_string": "Li4 Ga20 O32\n1.0\n8.295704 0.000000 -0.000000\n-0.000000 8.295704 -0.000000\n0.000000 0.000000 8.295704\nLi Ga O\n4 20 32\ndirect\n0.625000 0.625000 0.625000 Li\n0.375000 0.125000 0.875000 Li\n0.875000 0.375000 0.125000 Li\n0.125000 0.875000 0.375000 Li\n0.253718 0.253718 0.253718 Ga\n0.003718 0.496282 0.503718 Ga\n0.496282 0.503718 0.003718 Ga\n0.503718 0.003718 0.496282 Ga\n0.753717 0.246282 0.746282 Ga\n0.246282 0.746282 0.753717 Ga\n0.746282 0.753717 0.246282 Ga\n0.996282 0.996282 0.996282 Ga\n0.614964 0.875000 0.864964 Ga\n0.125000 0.364964 0.885035 Ga\n0.635035 0.385036 0.375000 Ga\n0.364964 0.885035 0.125000 Ga\n0.885035 0.125000 0.364964 Ga\n0.114964 0.625000 0.135036 Ga\n0.385036 0.375000 0.635035 Ga\n0.864964 0.614964 0.875000 Ga\n0.135036 0.114964 0.625000 Ga\n0.625000 0.135036 0.114964 Ga\n0.375000 0.635035 0.385036 Ga\n0.875000 0.864964 0.614964 Ga\n0.387181 0.387181 0.387181 O\n0.874302 0.884358 0.380293 O\n0.130293 0.865641 0.124302 O\n0.630293 0.634358 0.875697 O\n0.865641 0.124302 0.130293 O\n0.134358 0.624302 0.369707 O\n0.124302 0.130293 0.865641 O\n0.375698 0.869707 0.365641 O\n0.380293 0.874302 0.884358 O\n0.880292 0.625698 0.115642 O\n0.619707 0.374302 0.615641 O\n0.625698 0.115642 0.880292 O\n0.615641 0.619707 0.374302 O\n0.115642 0.880292 0.625698 O\n0.112819 0.612818 0.887181 O\n0.884358 0.380293 0.874302 O\n0.374302 0.615641 0.619707 O\n0.125698 0.384358 0.119707 O\n0.384358 0.119707 0.125698 O\n0.365641 0.375698 0.869707 O\n0.369707 0.134358 0.624302 O\n0.869707 0.365641 0.375698 O\n0.119707 0.125698 0.384358 O\n0.862818 0.862818 0.862818 O\n0.634358 0.875697 0.630293 O\n0.887181 0.112819 0.612818 O\n0.612818 0.887181 0.112819 O\n0.875697 0.630293 0.634358 O\n0.637181 0.137181 0.362818 O\n0.137181 0.362818 0.637181 O\n0.624302 0.369707 0.134358 O\n0.362818 0.637181 0.137181 O\n",
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"elements": [
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"density": 5.625897450719679,
"density_atomic": 0.09809080177192024,
"volume": 570.8996051455532,
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"formula_full": "Li4 Ga20 O32",
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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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],
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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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},
{
"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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"volume": 852.9352398724168,
"volume_molar": 9.011396620484312,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
"formula_anonymous": "AB5C9D9E33",
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"spacegroup": 174
},
{
"id": "jvasp-95248",
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