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{
"id": "jvasp-45686",
"created_at": "2022-09-04T14:36:34.752847Z",
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"structure_string": "Pr2 Mg2 Ni4 O12\n1.0\n0.000000 5.372503 -0.000236\n5.198097 0.000000 0.000000\n0.000000 0.000081 -7.433679\nPr Mg Ni O\n2 2 4 12\ndirect\n0.289959 0.990637 0.750000 Pr\n0.710040 0.490637 0.250001 Pr\n0.812555 0.529491 0.749999 Mg\n0.187444 0.029491 0.250002 Mg\n0.750487 0.002876 0.998495 Ni\n0.750490 0.002876 0.501506 Ni\n0.249509 0.502876 0.498494 Ni\n0.249512 0.502876 0.001506 Ni\n0.449687 0.193242 0.055352 O\n0.990175 0.265695 0.443041 O\n0.990178 0.265690 0.056960 O\n0.201019 0.427425 0.750001 O\n0.265142 0.628855 0.250000 O\n0.009822 0.765691 0.943041 O\n0.550311 0.693243 0.555351 O\n0.009825 0.765695 0.556959 O\n0.449688 0.193242 0.444650 O\n0.798980 0.927425 0.250000 O\n0.550312 0.693242 0.944649 O\n0.734857 0.128855 0.750001 O\n",
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{
"id": "jvasp-91269",
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"updated_at": "2022-09-04T14:36:15.075341Z",
"structure_string": "Er4 Mn4 O12\n1.0\n5.229926 0.000000 0.000000\n-0.000000 5.644356 0.000000\n0.000000 0.000000 7.520106\nEr Mn O\n4 4 12\ndirect\n0.979401 0.077183 0.250000 Er\n0.520600 0.577183 0.250000 Er\n0.020599 0.922818 0.750000 Er\n0.479401 0.422818 0.750000 Er\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.884646 0.539036 0.750000 O\n0.384645 0.960965 0.250000 O\n0.693945 0.311329 0.442452 O\n0.693945 0.311329 0.057549 O\n0.193945 0.188672 0.942452 O\n0.806056 0.811329 0.442452 O\n0.306055 0.688672 0.557549 O\n0.306055 0.688672 0.942452 O\n0.806056 0.811329 0.057549 O\n0.193945 0.188672 0.557549 O\n0.115355 0.460965 0.250000 O\n0.615355 0.039036 0.750000 O\n",
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{
"id": "jvasp-52803",
"created_at": "2022-09-04T14:36:15.259714Z",
"updated_at": "2022-09-04T14:36:15.259738Z",
"structure_string": "Na1 Ca1 Fe2 Si4 O12\n1.0\n5.150350 0.141722 1.228950\n1.030649 6.518486 0.633616\n-0.222107 0.085997 6.625530\nNa Ca Fe Si O\n1 1 2 4 12\ndirect\n0.250000 0.700300 0.299701 Na\n0.750000 0.304243 0.695758 Ca\n0.249999 0.087813 0.912187 Fe\n0.750000 0.900674 0.099327 Fe\n0.268815 0.196498 0.381480 Si\n0.231184 0.618521 0.803503 Si\n0.764948 0.382960 0.195789 Si\n0.735052 0.804212 0.617041 Si\n0.648705 0.972412 0.793769 O\n0.851294 0.206231 0.027588 O\n0.684628 0.615465 0.103195 O\n0.501202 0.663634 0.634790 O\n0.505329 0.332425 0.373006 O\n0.179493 0.110982 0.617302 O\n0.142350 0.798365 0.966437 O\n0.357649 0.033564 0.201635 O\n0.815372 0.896806 0.384536 O\n-0.005329 0.626995 0.667576 O\n0.320506 0.382698 0.889019 O\n0.998798 0.365210 0.336367 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Na1 Ca1 Fe2 Si4 O12",
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{
"id": "jvasp-4855",
"created_at": "2022-09-04T14:36:34.175783Z",
"updated_at": "2022-09-04T14:36:34.175810Z",
"structure_string": "Er2 Ag2 P4 Se12\n1.0\n3.307377 -5.728544 0.000000\n3.307377 5.728544 0.000000\n0.000000 0.000000 13.496468\nEr Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.333334 0.666667 0.250000 Ag\n0.666667 0.333334 0.750000 Ag\n0.666667 0.333334 0.334771 P\n0.666667 0.333334 0.165229 P\n0.333334 0.666667 0.665229 P\n0.333334 0.666667 0.834771 P\n0.341044 0.321868 0.384063 Se\n0.678133 0.658957 0.115937 Se\n0.341044 0.019176 0.115937 Se\n0.980825 0.321868 0.115937 Se\n0.019176 0.341044 0.615937 Se\n0.658957 0.980825 0.884063 Se\n0.658957 0.678133 0.615937 Se\n0.321868 0.341044 0.884063 Se\n0.678133 0.019176 0.384063 Se\n0.019176 0.678133 0.884063 Se\n0.321868 0.980825 0.615937 Se\n0.980825 0.658957 0.384063 Se\n",
"nsites": 20,
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"density_atomic": 0.03910676715640527,
"volume": 511.4204383095935,
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"formula_full": "Er2 Ag2 P4 Se12",
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"spacegroup": 163
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{
"id": "jvasp-88169",
"created_at": "2022-09-04T14:36:07.044580Z",
"updated_at": "2022-09-04T14:36:07.044596Z",
"structure_string": "Ca8 Cd4 Sb8\n1.0\n4.623669 -0.000000 0.000000\n-0.000000 7.254246 0.000000\n0.000000 0.000000 17.588269\nCa Cd Sb\n8 4 8\ndirect\n0.750000 0.277438 0.945863 Ca\n0.250000 0.222562 0.445863 Ca\n0.250000 0.037314 0.227324 Ca\n0.750000 0.462686 0.727324 Ca\n0.750000 0.777438 0.554137 Ca\n0.250000 0.722563 0.054137 Ca\n0.750000 0.962686 0.772676 Ca\n0.250000 0.537314 0.272676 Ca\n0.250000 0.637747 0.850024 Cd\n0.750000 0.862254 0.350024 Cd\n0.750000 0.362254 0.149976 Cd\n0.250000 0.137746 0.649976 Cd\n0.750000 0.757927 0.182950 Sb\n0.250000 0.242074 0.817050 Sb\n0.250000 0.742074 0.682951 Sb\n0.750000 0.262962 0.569054 Sb\n0.750000 0.257926 0.317050 Sb\n0.250000 0.737039 0.430946 Sb\n0.750000 0.762962 0.930946 Sb\n0.250000 0.237038 0.069054 Sb\n",
"nsites": 20,
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"elements": [
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"volume": 589.9322171382213,
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"formula_full": "Ca8 Cd4 Sb8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 62
},
{
"id": "jvasp-45671",
"created_at": "2022-09-04T14:36:34.385478Z",
"updated_at": "2022-09-04T14:36:34.385499Z",
"structure_string": "Pr2 Zn2 Bi4 O12\n1.0\n0.000000 6.508658 -0.000795\n5.703384 0.000000 0.000000\n0.000000 -0.000875 -8.557640\nPr Zn Bi O\n2 2 4 12\ndirect\n0.836843 0.036977 0.249996 Pr\n0.163158 0.536977 0.750005 Pr\n0.101457 0.527127 0.249995 Zn\n0.898544 0.027127 0.750006 Zn\n0.283634 0.008565 0.008064 Bi\n0.283628 0.008563 0.491929 Bi\n0.716373 0.508562 0.508071 Bi\n0.716367 0.508565 0.991936 Bi\n0.957023 0.810841 0.925850 O\n0.410844 0.658817 0.564937 O\n0.410846 0.658813 0.935059 O\n0.763705 0.628935 0.250005 O\n0.810080 0.350522 0.750004 O\n0.589155 0.158814 0.064941 O\n0.042976 0.310835 0.425840 O\n0.589157 0.158818 0.435064 O\n0.957025 0.810835 0.574161 O\n0.236297 0.128936 0.749995 O\n0.042978 0.310842 0.074151 O\n0.189922 0.850521 0.249997 O\n",
"nsites": 20,
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],
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"density_atomic": 0.0629581434165872,
"volume": 317.6713752129279,
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"formula_full": "Pr2 Zn2 Bi4 O12",
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{
"id": "jvasp-45381",
"created_at": "2022-09-04T14:37:00.102897Z",
"updated_at": "2022-09-04T14:37:00.102913Z",
"structure_string": "K4 Cd4 F12\n1.0\n6.105761 0.000000 0.000000\n0.000000 6.242149 0.000000\n0.000000 0.000000 8.690238\nK Cd F\n4 4 12\ndirect\n0.988400 0.046844 0.250000 K\n0.511600 0.546844 0.250000 K\n0.488400 0.453157 0.750000 K\n0.011600 0.953157 0.750000 K\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.413423 0.972066 0.250000 F\n0.086577 0.472066 0.250000 F\n0.704015 0.293535 0.045406 F\n0.795985 0.793535 0.454594 F\n0.204015 0.206465 0.954594 F\n0.795985 0.793535 0.045406 F\n0.295985 0.706465 0.954594 F\n0.204015 0.206465 0.545406 F\n0.586577 0.027934 0.750000 F\n0.704015 0.293535 0.454594 F\n0.295985 0.706465 0.545406 F\n0.913422 0.527935 0.750000 F\n",
"nsites": 20,
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],
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"volume": 331.2116485188215,
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{
"id": "jvasp-37954",
"created_at": "2022-09-04T14:36:10.747686Z",
"updated_at": "2022-09-04T14:36:10.747726Z",
"structure_string": "Nb6 Cr2 Se12\n1.0\n3.033292 -5.253814 0.000000\n3.033292 5.253814 -0.000000\n-0.000000 0.000000 12.741257\nNb Cr Se\n6 2 12\ndirect\n0.666667 0.333333 0.000006 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.666667 0.333333 0.499994 Nb\n0.333333 0.666667 -0.000006 Nb\n0.333333 0.666667 0.500006 Nb\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.333285 0.004594 0.132312 Se\n0.333285 0.328691 0.367688 Se\n0.995405 0.666714 0.367688 Se\n0.004594 0.333285 0.867688 Se\n0.328691 0.333285 0.632313 Se\n0.671308 0.004594 0.367688 Se\n0.666714 0.995405 0.632313 Se\n0.666714 0.671308 0.867688 Se\n0.995405 0.328691 0.132312 Se\n0.328691 0.995405 0.867688 Se\n0.004594 0.671308 0.632313 Se\n0.671308 0.666714 0.132312 Se\n",
"nsites": 20,
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],
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"formula_full": "Nb6 Cr2 Se12",
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},
{
"id": "jvasp-42160",
"created_at": "2022-09-04T14:36:38.363462Z",
"updated_at": "2022-09-04T14:36:38.363477Z",
"structure_string": "Yb4 Hf4 O12\n1.0\n5.492847 -0.000000 0.000000\n0.000000 5.708256 0.000000\n0.000000 0.000000 7.900804\nYb Hf O\n4 4 12\ndirect\n0.983610 0.056239 0.250000 Yb\n0.483610 0.443762 0.750000 Yb\n0.516390 0.556239 0.250000 Yb\n0.016390 0.943762 0.750000 Yb\n0.500000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.804027 0.800900 0.059279 O\n0.304026 0.699101 0.940721 O\n0.304026 0.699101 0.559278 O\n0.888112 0.541961 0.750000 O\n0.111888 0.458040 0.250000 O\n0.195974 0.199101 0.559278 O\n0.695974 0.300900 0.059279 O\n0.195974 0.199101 0.940721 O\n0.804027 0.800900 0.440721 O\n0.611889 0.041961 0.750000 O\n0.695974 0.300900 0.440721 O\n0.388112 0.958040 0.250000 O\n",
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},
{
"id": "jvasp-51763",
"created_at": "2022-09-04T14:37:00.061632Z",
"updated_at": "2022-09-04T14:37:00.061666Z",
"structure_string": "Ca4 H8 O8\n1.0\n0.000000 5.413346 0.032901\n6.087819 0.000000 0.000000\n0.000000 -1.456287 -5.803589\nCa H O\n4 8 8\ndirect\n0.313575 0.571628 0.686080 Ca\n0.686425 0.071628 0.813920 Ca\n0.686425 0.428372 0.313920 Ca\n0.313576 0.928372 0.186080 Ca\n0.220061 0.219282 0.421820 H\n0.779940 0.719282 0.078181 H\n0.220060 0.280718 0.921820 H\n0.779940 0.780718 0.578181 H\n0.865562 -0.004073 0.303537 H\n0.865562 0.504073 0.803537 H\n0.134438 0.004073 0.696463 H\n0.134438 0.495927 0.196463 H\n0.595643 0.738176 0.003586 O\n0.073811 0.880492 0.773501 O\n0.926189 0.380492 0.726499 O\n0.926190 0.119508 0.226499 O\n0.073811 0.619508 0.273501 O\n0.404358 0.261824 0.996414 O\n0.595643 0.761824 0.503586 O\n0.404358 0.238176 0.496414 O\n",
"nsites": 20,
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"volume": 190.96831936237814,
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"formula_full": "Ca4 H8 O8",
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"spacegroup": 14
},
{
"id": "jvasp-98282",
"created_at": "2022-09-04T14:36:15.180552Z",
"updated_at": "2022-09-04T14:36:15.180578Z",
"structure_string": "Ni8 Pd4 Se8\n1.0\n5.249131 0.000000 2.043494\n2.624566 7.516784 1.021747\n-0.102374 -0.000000 8.026449\nNi Pd Se\n8 4 8\ndirect\n0.096701 0.500000 0.806601 Ni\n0.403301 0.193399 0.500000 Ni\n0.596701 0.806600 0.500000 Ni\n0.903301 0.500000 0.193399 Ni\n0.903301 0.193399 0.500000 Ni\n0.096701 0.806600 0.500000 Ni\n0.403301 0.500000 0.193399 Ni\n0.596701 0.500000 0.806601 Ni\n0.000001 0.500000 0.500000 Pd\n0.500001 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 -0.000000 -0.000000 Pd\n0.500001 0.755693 0.244307 Se\n0.500001 0.244306 0.755693 Se\n0.831045 0.000000 0.337909 Se\n0.168955 0.000000 0.662090 Se\n0.255694 0.244306 0.244307 Se\n0.168955 0.662090 0.000000 Se\n0.831045 0.337909 -0.000000 Se\n0.744308 0.755693 0.755693 Se\n",
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"volume": 318.26877464005145,
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"formula_full": "Ni8 Pd4 Se8",
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"spacegroup": 139
},
{
"id": "jvasp-48221",
"created_at": "2022-09-04T14:38:10.003533Z",
"updated_at": "2022-09-04T14:38:10.003565Z",
"structure_string": "Li4 Fe4 O12\n1.0\n4.809011 -0.059093 0.035542\n2.348518 4.196968 -0.035542\n-0.729116 1.261195 9.468953\nLi Fe O\n4 4 12\ndirect\n0.993528 0.483665 0.998465 Li\n0.516336 0.006471 0.498465 Li\n0.641415 0.124871 0.002454 Li\n0.875129 0.358586 0.502454 Li\n0.084773 0.076383 0.249703 Fe\n0.418227 0.424813 0.250453 Fe\n0.575186 0.581774 0.750453 Fe\n0.923616 0.915228 0.749703 Fe\n0.726498 0.400577 0.138921 O\n0.899726 0.223224 0.861188 O\n0.776777 0.100273 0.361188 O\n0.421182 0.724363 0.357839 O\n0.599422 0.273503 0.638921 O\n0.342685 0.161326 0.138194 O\n0.081425 0.776457 0.142180 O\n0.275637 0.578819 0.857839 O\n0.661352 0.838818 0.862249 O\n0.161183 0.338648 0.362249 O\n0.223542 0.918577 0.642180 O\n0.838674 0.657317 0.638194 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 192.85656976936096,
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"formula_full": "Li4 Fe4 O12",
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"spacegroup": 15
}
]
}