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{
"id": "jvasp-110165",
"created_at": "2022-09-04T14:38:27.167146Z",
"updated_at": "2022-09-04T14:38:27.167156Z",
"structure_string": "Sr1 La1 Co1 O4\n1.0\n3.658777 0.000020 1.071098\n-0.313550 3.645335 1.071084\n0.007320 0.007977 6.759962\nSr La Co O\n1 1 1 4\ndirect\n0.359599 0.359597 0.280751 Sr\n0.639541 0.639543 0.721170 La\n0.992903 0.992902 0.014154 Co\n0.506613 0.006656 0.986735 O\n0.006656 0.506613 0.986736 O\n0.160793 0.160793 0.678314 O\n0.833899 0.833897 0.332138 O\n",
"nsites": 7,
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{
"id": "jvasp-109750",
"created_at": "2022-09-04T14:38:20.588579Z",
"updated_at": "2022-09-04T14:38:20.588604Z",
"structure_string": "Ga1 Cu1 Sn1 Se4\n1.0\n5.140667 0.028221 -4.604878\n-1.007641 5.041023 -4.604878\n-0.023009 -0.028221 6.901509\nGa Cu Sn Se\n1 1 1 4\ndirect\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 -0.000000 Sn\n0.653507 0.655881 0.556700 Se\n0.099181 0.096805 0.443299 Se\n0.903195 0.346493 0.002375 Se\n0.344119 0.900819 0.997625 Se\n",
"nsites": 7,
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"elements": [
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"spacegroup": 82
},
{
"id": "jvasp-24915",
"created_at": "2022-09-04T14:38:26.897586Z",
"updated_at": "2022-09-04T14:38:26.897595Z",
"structure_string": "Cu2 As2 Pb2 O8\n1.0\n4.895984 -0.033777 0.044465\n0.540398 5.839303 -0.030531\n2.092024 1.361159 7.613345\nCu As Pb O\n2 2 2 8\ndirect\n0.363868 0.807282 0.995592 Cu\n0.636131 0.192717 0.004409 Cu\n0.580535 0.796308 0.313085 As\n0.419464 0.203691 0.686917 As\n0.071923 0.289655 0.316781 Pb\n0.928076 0.710344 0.683220 Pb\n0.781090 0.030354 0.185981 O\n0.218909 0.969644 0.814020 O\n0.223378 0.378048 0.562391 O\n0.492941 0.371784 0.826900 O\n0.727657 0.091213 0.563326 O\n0.272341 0.908786 0.436675 O\n0.776621 0.621951 0.437610 O\n0.507058 0.628214 0.173101 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Pb",
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],
"chemical_system": "As-Cu-O-Pb",
"density": 6.255510747463308,
"density_atomic": 0.06436987174393807,
"volume": 217.49305413706105,
"volume_molar": 9.355527045254872,
"formula_full": "Cu2 As2 Pb2 O8",
"formula_reduced": "CuAsPbO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-117287",
"created_at": "2022-09-04T14:38:26.292913Z",
"updated_at": "2022-09-04T14:38:26.292940Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.556827 -0.000335 0.000155\n0.000520 7.498127 -2.554075\n-0.000244 -0.501815 7.816792\nLi V Si O\n4 4 4 16\ndirect\n0.833424 0.972410 0.076309 Li\n0.166577 0.972409 0.576307 Li\n0.338703 0.528870 0.337530 Li\n0.661299 0.528870 0.837530 Li\n0.665172 0.831195 0.648222 V\n0.843748 0.405701 0.442512 V\n0.334829 0.831194 0.148221 V\n0.156255 0.405700 0.942511 V\n0.162987 0.733761 0.790761 Si\n0.837014 0.733761 0.290762 Si\n0.347007 0.244251 0.524780 Si\n0.652995 0.244249 0.024780 Si\n0.818109 0.379300 0.956002 O\n0.181894 0.379300 0.456002 O\n0.306469 0.597335 0.874897 O\n0.693533 0.597335 0.374898 O\n0.228704 0.223279 0.708267 O\n0.771298 0.223280 0.208267 O\n0.887794 0.662596 0.713929 O\n0.850701 0.914000 0.487546 O\n0.318592 0.773593 0.632367 O\n0.681409 0.773592 0.132368 O\n0.611662 0.342083 0.581016 O\n0.388340 0.342082 0.081016 O\n0.340079 0.030440 0.379674 O\n0.149300 0.913999 -0.012455 O\n0.112207 0.662596 0.213929 O\n0.659922 0.030440 0.879675 O\n",
"nsites": 28,
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"elements": [
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"Si",
"O"
],
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"density_atomic": 0.08789254594512272,
"volume": 318.5708150664142,
"volume_molar": 6.851708179849553,
"formula_full": "Li4 V4 Si4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-44771",
"created_at": "2022-09-04T14:38:11.401077Z",
"updated_at": "2022-09-04T14:38:11.401101Z",
"structure_string": "Li2 Co2 Sb2 O8\n1.0\n5.886000 0.000000 0.000000\n2.942999 5.394626 0.001302\n2.942999 1.799437 5.085668\nLi Co Sb O\n2 2 2 8\ndirect\n0.143227 0.106773 0.106773 Li\n0.856773 0.893228 0.893227 Li\n-0.000000 0.500001 0.500000 Co\n0.500000 0.500001 0.500000 Co\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.263817 0.253537 0.253537 O\n0.274735 0.243656 0.706876 O\n0.274735 0.706877 0.243655 O\n0.729110 0.253537 0.253537 O\n0.270890 0.746464 0.746463 O\n0.725265 0.756345 0.293123 O\n0.725265 0.293124 0.756344 O\n0.736182 0.746464 0.746463 O\n",
"nsites": 14,
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],
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"density": 5.175497380364196,
"density_atomic": 0.08670327856157728,
"volume": 161.4702492484999,
"volume_molar": 6.945689782333933,
"formula_full": "Li2 Co2 Sb2 O8",
"formula_reduced": "LiCoSbO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-112324",
"created_at": "2022-09-04T14:38:26.567456Z",
"updated_at": "2022-09-04T14:38:26.567490Z",
"structure_string": "Mg4 Fe4 B4 O16\n1.0\n3.003601 -0.000000 0.000000\n0.000000 9.085249 0.000000\n-0.000000 -0.000000 9.310361\nMg Fe B O\n4 4 4 16\ndirect\n0.250000 0.607734 0.178048 Mg\n0.750000 0.392266 0.821952 Mg\n0.750000 0.892266 0.678048 Mg\n0.250000 0.107734 0.321952 Mg\n0.250000 0.613444 0.555599 Fe\n0.750000 0.386557 0.444401 Fe\n0.750000 0.886557 0.055599 Fe\n0.250000 0.113444 0.944401 Fe\n0.250000 0.169323 0.634481 B\n0.750000 0.830677 0.365519 B\n0.750000 0.330677 0.134481 B\n0.250000 0.669323 0.865518 B\n0.750000 0.477088 0.125528 O\n0.250000 0.522912 0.874472 O\n0.250000 0.505032 0.384106 O\n0.750000 0.494968 0.615894 O\n0.750000 0.994968 0.884106 O\n0.250000 0.005032 0.115894 O\n0.250000 0.241950 0.765799 O\n0.750000 0.247069 0.004856 O\n0.750000 0.258050 0.265799 O\n0.250000 0.741950 0.734201 O\n0.250000 0.252931 0.504856 O\n0.750000 0.747069 0.495144 O\n0.750000 0.977088 0.374472 O\n0.250000 0.752931 -0.004856 O\n0.750000 0.758050 0.234201 O\n0.250000 0.022912 0.625528 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.051157961385743,
"density_atomic": 0.11020782612274106,
"volume": 254.0654414942886,
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"formula_full": "Mg4 Fe4 B4 O16",
"formula_reduced": "MgFeBO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-57297",
"created_at": "2022-09-04T14:38:14.674531Z",
"updated_at": "2022-09-04T14:38:14.674558Z",
"structure_string": "Er4 Mo4 O16 F4\n1.0\n0.000000 5.183504 -0.002452\n12.224342 0.000000 0.000000\n0.000000 -2.617513 -6.088565\nEr Mo O F\n4 4 16 4\ndirect\n0.360891 0.050501 0.199667 Er\n0.360891 0.449499 0.699667 Er\n0.639109 0.949499 0.800334 Er\n0.639109 0.550501 0.300333 Er\n0.076810 0.144228 0.628698 Mo\n0.076810 0.355772 0.128698 Mo\n0.923190 0.644228 0.871303 Mo\n0.923190 0.855772 0.371302 Mo\n0.241552 0.654349 0.096095 O\n0.189755 0.279087 0.705256 O\n0.002270 0.069151 0.837175 O\n0.758448 0.154349 0.403905 O\n0.002270 0.430849 0.337175 O\n0.997730 0.569150 0.662826 O\n0.997730 0.930849 0.162825 O\n0.810245 0.779087 0.794744 O\n0.308945 0.065214 0.537269 O\n0.189755 0.220913 0.205256 O\n0.758448 0.345651 0.903906 O\n0.308944 0.434786 0.037268 O\n0.810245 0.720913 0.294744 O\n0.241552 0.845651 0.596095 O\n0.691055 0.934786 0.462732 O\n0.691056 0.565214 0.962732 O\n0.545112 0.099444 0.963566 F\n0.545111 0.400556 0.463565 F\n0.454888 0.900556 0.036435 F\n0.454888 0.599444 0.536435 F\n",
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],
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"density": 5.959059163751338,
"density_atomic": 0.07256143194840887,
"volume": 385.87992612808387,
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"formula_full": "Er4 Mo4 O16 F4",
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"spacegroup": 14
},
{
"id": "jvasp-48075",
"created_at": "2022-09-04T14:38:08.724597Z",
"updated_at": "2022-09-04T14:38:08.724632Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n0.000000 5.138489 -0.060145\n6.474051 0.000000 0.000000\n0.000000 -0.001425 -5.140634\nLi Co Si O\n2 2 2 8\ndirect\n0.810952 0.251427 0.810764 Li\n0.189047 0.751427 0.189234 Li\n0.818993 0.751335 0.818850 Co\n0.181007 0.251335 0.181148 Co\n0.321074 0.001394 0.679096 Si\n0.678926 0.501394 0.320903 Si\n0.195721 0.208166 0.819214 O\n0.181071 0.794635 0.804620 O\n0.636065 0.990799 0.735291 O\n0.735657 0.511978 0.635689 O\n0.264342 0.011979 0.364309 O\n0.363935 0.490799 0.264708 O\n0.818928 0.294635 0.195379 O\n0.804278 0.708166 0.180785 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.08186502425031139,
"volume": 171.013202869072,
"volume_molar": 7.356182710685625,
"formula_full": "Li2 Co2 Si2 O8",
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"spacegroup": 20
},
{
"id": "jvasp-117394",
"created_at": "2022-09-04T14:38:27.252775Z",
"updated_at": "2022-09-04T14:38:27.252801Z",
"structure_string": "Zr2 Cr2 Ag2 S8\n1.0\n12.648823 0.000000 -6.114781\n0.000000 3.593641 0.000000\n-0.079978 -0.000000 6.171207\nZr Cr Ag S\n2 2 2 8\ndirect\n0.752012 0.000000 0.754970 Zr\n0.747988 0.500000 0.245030 Zr\n0.242009 0.000000 0.226927 Cr\n0.257991 0.500000 0.773073 Cr\n0.015525 0.500000 0.501763 Ag\n0.484474 0.000000 0.498237 Ag\n0.142899 0.500000 0.973712 S\n0.873599 0.500000 0.038767 S\n0.626401 0.000000 0.961233 S\n0.357101 0.000000 0.026288 S\n0.154458 0.000000 0.487841 S\n0.871084 0.000000 0.541007 S\n0.628915 0.500000 0.458994 S\n0.345541 0.500000 0.512160 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.05022299344025439,
"volume": 278.75678132675415,
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},
{
"id": "jvasp-44360",
"created_at": "2022-09-04T14:38:08.885443Z",
"updated_at": "2022-09-04T14:38:08.885474Z",
"structure_string": "Li2 Nb2 Ni2 O8\n1.0\n5.980991 -0.000000 -0.000000\n2.990496 5.242405 -0.090135\n2.990496 1.662489 4.972631\nLi Nb Ni O\n2 2 2 8\ndirect\n0.135551 0.114450 0.114449 Li\n0.864450 0.885552 0.885550 Li\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500001 -0.000000 Nb\n0.000001 0.500001 0.499999 Ni\n0.500000 0.500001 0.499999 Ni\n0.277787 0.246825 0.246824 O\n0.264837 0.257801 0.712525 O\n0.264837 0.712527 0.257800 O\n0.728566 0.246825 0.246824 O\n0.271434 0.753177 0.753175 O\n0.735164 0.742201 0.287474 O\n0.735164 0.287475 0.742199 O\n0.722214 0.753177 0.753175 O\n",
"nsites": 14,
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],
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"volume": 156.81197892866558,
"volume_molar": 6.745312928304131,
"formula_full": "Li2 Nb2 Ni2 O8",
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},
{
"id": "jvasp-112358",
"created_at": "2022-09-04T14:38:26.137711Z",
"updated_at": "2022-09-04T14:38:26.137733Z",
"structure_string": "Li4 Ti4 Cr4 O16\n1.0\n4.950625 0.000011 -0.000001\n-0.000031 9.571740 -0.000007\n-0.000002 0.000003 5.926722\nLi Ti Cr O\n4 4 4 16\ndirect\n0.559924 0.966907 0.125000 Li\n0.559925 0.966907 0.625000 Li\n0.940074 0.466907 0.125000 Li\n0.940075 0.466907 0.624999 Li\n0.504890 0.643328 0.124999 Ti\n0.504890 0.643328 0.625000 Ti\n0.995109 0.143328 0.125000 Ti\n0.995109 0.143328 0.624999 Ti\n0.008287 0.862041 0.875000 Cr\n0.491714 0.362041 0.375000 Cr\n0.008287 0.862041 0.374999 Cr\n0.491714 0.362041 0.874999 Cr\n0.205569 0.214401 0.875000 O\n0.205570 0.214401 0.375000 O\n0.720411 0.285074 0.624999 O\n0.720411 0.285075 0.125000 O\n0.779589 0.785074 0.625000 O\n0.779588 0.785074 0.125000 O\n0.788624 0.037273 0.875000 O\n0.309391 0.457974 0.624999 O\n0.711376 0.537272 0.875000 O\n0.711376 0.537273 0.374999 O\n0.190610 0.957974 0.625000 O\n0.190610 0.957974 0.124999 O\n0.294431 0.714402 0.375000 O\n0.309390 0.457974 0.125000 O\n0.788623 0.037273 0.375000 O\n0.294430 0.714401 0.875000 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.039576129723946,
"density_atomic": 0.09969940141484733,
"volume": 280.8442137329644,
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"formula_full": "Li4 Ti4 Cr4 O16",
"formula_reduced": "LiTiCrO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 26
},
{
"id": "jvasp-11481",
"created_at": "2022-09-04T14:38:14.919227Z",
"updated_at": "2022-09-04T14:38:14.919255Z",
"structure_string": "Rb2 Li2 Cr2 O8\n1.0\n2.690078 -4.659352 -0.000000\n2.690078 4.659352 -0.000000\n0.000000 0.000000 9.213122\nRb Li Cr O\n2 2 2 8\ndirect\n0.000000 0.000000 0.494469 Rb\n0.000000 0.000000 0.994469 Rb\n0.666667 0.333333 0.680383 Li\n0.333333 0.666667 0.180383 Li\n0.333333 0.666667 0.791531 Cr\n0.666667 0.333333 0.291531 Cr\n0.619683 0.965250 0.734360 O\n0.034751 0.654433 0.734360 O\n0.345567 0.380318 0.734360 O\n0.965250 0.619683 0.234360 O\n0.666667 0.333333 0.471939 O\n0.333333 0.666667 0.971938 O\n0.380318 0.345567 0.234360 O\n0.654433 0.034751 0.234360 O\n",
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"elements": [
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],
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"volume": 230.9549165229918,
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"formula_full": "Rb2 Li2 Cr2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 159
}
]
}