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{
"id": "jvasp-95821",
"created_at": "2022-09-04T14:36:15.586072Z",
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"structure_string": "K4 Sb4 F24\n1.0\n8.291301 0.000000 -2.931418\n-4.145651 7.180478 -2.931418\n-0.000000 -0.000000 8.794254\nK Sb F\n4 4 24\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.500000 -0.000000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.166645 0.751816 0.702291 F\n0.464354 0.797709 0.549524 F\n0.333355 0.035647 0.585171 F\n0.751816 0.702291 0.166644 F\n0.950475 0.748184 0.914828 F\n0.035647 0.585172 0.333355 F\n0.748184 0.914829 0.950474 F\n0.914829 0.950475 0.748183 F\n0.702291 0.166645 0.751816 F\n0.549525 0.464354 0.797708 F\n0.414829 0.666645 0.964353 F\n0.251816 0.085171 0.049525 F\n0.297709 0.833356 0.248184 F\n0.049525 0.251816 0.085171 F\n0.797709 0.549525 0.464353 F\n0.964353 0.414829 0.666644 F\n0.450475 0.535647 0.202291 F\n0.248184 0.297709 0.833355 F\n0.666645 0.964354 0.414828 F\n0.535647 0.202291 0.450475 F\n0.833355 0.248184 0.297708 F\n0.085171 0.049525 0.251816 F\n0.202291 0.450475 0.535646 F\n0.585171 0.333355 0.035646 F\n",
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{
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"spacegroup": 36
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{
"id": "jvasp-9584",
"created_at": "2022-09-04T14:38:09.965597Z",
"updated_at": "2022-09-04T14:38:09.965623Z",
"structure_string": "Ca2 Sn2 O6\n1.0\n4.923371 -0.014263 3.496394\n1.797674 4.583465 3.496394\n-0.020979 -0.014263 6.038535\nCa Sn O\n2 2 6\ndirect\n0.362363 0.362363 0.362363 Ca\n0.637636 0.637637 0.637636 Ca\n0.153432 0.153432 0.153432 Sn\n0.846567 0.846568 0.846567 Sn\n0.790371 0.444034 0.035489 O\n0.444033 0.035490 0.790371 O\n0.035489 0.790371 0.444033 O\n0.209628 0.555966 0.964509 O\n0.964510 0.209629 0.555965 O\n0.555966 0.964510 0.209628 O\n",
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"volume": 136.9141288172548,
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"formula_full": "Ca2 Sn2 O6",
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"formula_anonymous": "ABC3",
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{
"id": "jvasp-9585",
"created_at": "2022-09-04T14:38:09.892013Z",
"updated_at": "2022-09-04T14:38:09.892043Z",
"structure_string": "Ag6 P2 O8\n1.0\n6.047902 0.000000 0.000000\n0.000000 6.047902 0.000000\n0.000000 -0.000000 6.047902\nAg P O\n6 2 8\ndirect\n0.000000 0.500000 0.250000 Ag\n0.000000 0.500000 0.750000 Ag\n0.750000 0.000000 0.500000 Ag\n0.500000 0.250000 0.000000 Ag\n0.250000 0.000000 0.500000 Ag\n0.500000 0.750000 0.000000 Ag\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.850802 0.850802 0.850802 O\n0.649197 0.350802 0.649197 O\n0.350802 0.649197 0.649197 O\n0.649197 0.649197 0.350802 O\n0.350802 0.350802 0.350802 O\n0.149198 0.149198 0.850802 O\n0.149198 0.850802 0.149198 O\n0.850802 0.149198 0.149198 O\n",
"nsites": 16,
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{
"id": "jvasp-95859",
"created_at": "2022-09-04T14:36:18.832035Z",
"updated_at": "2022-09-04T14:36:18.832068Z",
"structure_string": "Rb1 Au1 Se2 O8\n1.0\n5.322609 0.000000 -0.000000\n-2.661305 4.825058 -2.378464\n-0.000000 0.011852 7.344360\nRb Au Se O\n1 1 2 8\ndirect\n0.500000 -0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.700645 0.401291 0.160627 Se\n0.299356 0.598709 0.839374 Se\n0.141481 0.282960 0.658449 O\n0.323040 0.646078 0.075044 O\n0.858521 0.717041 0.341552 O\n0.676961 0.353923 0.924957 O\n0.865650 0.231464 0.213567 O\n0.134351 0.768536 0.786433 O\n0.365813 0.231464 0.213567 O\n0.634188 0.768536 0.786433 O\n",
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"volume": 188.76714003301265,
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"formula_full": "Rb1 Au1 Se2 O8",
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"formula_anonymous": "ABC2D8",
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{
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"created_at": "2022-09-04T14:38:08.350708Z",
"updated_at": "2022-09-04T14:38:08.350724Z",
"structure_string": "Sc2 P2 O8\n1.0\n5.288270 0.009442 -1.544817\n-2.969869 4.375588 -1.544817\n-0.004992 -0.009442 5.509286\nSc P O\n2 2 8\ndirect\n0.125000 0.875000 0.250000 Sc\n0.875000 0.125000 0.750000 Sc\n0.375000 0.625000 0.750000 P\n0.625000 0.375000 0.250000 P\n0.793457 0.724164 0.430705 O\n0.362752 0.793458 0.569294 O\n0.724164 0.793458 0.930706 O\n0.793457 0.362752 0.069294 O\n0.637248 0.206542 0.430705 O\n0.206543 0.275836 0.569295 O\n0.206543 0.637249 0.930706 O\n0.275836 0.206542 0.069294 O\n",
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"density_atomic": 0.09413142776940935,
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"formula_full": "Sc2 P2 O8",
"formula_reduced": "ScPO4",
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},
{
"id": "jvasp-9587",
"created_at": "2022-09-04T14:38:08.175253Z",
"updated_at": "2022-09-04T14:38:08.175284Z",
"structure_string": "Ba3 Zn3 O6\n1.0\n2.969201 -5.142807 -0.000000\n2.969201 5.142807 0.000000\n0.000000 -0.000000 6.797697\nBa Zn O\n3 3 6\ndirect\n0.654280 0.654280 0.000000 Ba\n-0.000000 0.345720 0.666667 Ba\n0.345720 -0.000000 0.333333 Ba\n0.412362 -0.000000 0.833333 Zn\n-0.000000 0.412362 0.166667 Zn\n0.587638 0.587638 0.500000 Zn\n0.124706 0.701909 0.958398 O\n0.577203 0.875294 0.625065 O\n0.298091 0.422797 0.291731 O\n0.701909 0.124706 0.041603 O\n0.422797 0.298091 0.708269 O\n0.875294 0.577203 0.374936 O\n",
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"formula_full": "Ba3 Zn3 O6",
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},
{
"id": "jvasp-9589",
"created_at": "2022-09-04T14:38:11.241498Z",
"updated_at": "2022-09-04T14:38:11.241524Z",
"structure_string": "Hg2 C4 O8\n1.0\n0.000000 5.110022 -0.066384\n5.277735 0.000000 0.000000\n0.000000 -2.088297 -6.110578\nHg C O\n2 4 8\ndirect\n0.500000 0.242713 0.250000 Hg\n0.499999 0.742714 0.750000 Hg\n0.948749 0.871328 0.282077 C\n0.051250 0.371328 0.717923 C\n0.948747 0.114103 0.782082 C\n0.051252 0.614103 0.217917 C\n0.892163 0.513510 0.583654 O\n0.107836 0.013509 0.416346 O\n0.107834 0.971922 0.916349 O\n0.892165 0.471921 0.083651 O\n0.690703 0.073952 0.680825 O\n0.309296 0.573952 0.319174 O\n0.309298 0.411476 0.819175 O\n0.690701 0.911476 0.180824 O\n",
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"volume": 165.52991746294938,
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{
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"created_at": "2022-09-04T14:38:07.920432Z",
"updated_at": "2022-09-04T14:38:07.920456Z",
"structure_string": "K4 S4 O10\n1.0\n0.000000 7.035650 0.132186\n6.154445 0.000000 0.000000\n0.000000 -1.659224 -7.269237\nK S O\n4 4 10\ndirect\n0.364683 0.250000 0.328499 K\n0.635318 0.750001 0.671501 K\n0.784533 0.250000 0.070935 K\n0.215468 0.750001 0.929064 K\n0.958003 0.250000 0.668315 S\n0.041998 0.750001 0.331685 S\n0.297989 0.250000 0.757054 S\n0.702011 0.750001 0.242946 S\n0.919504 0.050170 0.769548 O\n0.080497 0.550170 0.230452 O\n0.636703 0.949567 0.322036 O\n0.363297 0.449567 0.677964 O\n0.355240 0.250000 0.961782 O\n0.636703 0.550434 0.322036 O\n0.644761 0.750001 0.038218 O\n0.080497 0.949831 0.230452 O\n0.363297 0.050434 0.677964 O\n0.919504 0.449830 0.769548 O\n",
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},
{
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"created_at": "2022-09-04T14:38:05.661329Z",
"updated_at": "2022-09-04T14:38:05.661354Z",
"structure_string": "Ho4 Cd2 Se8\n1.0\n7.164712 0.000000 4.136548\n2.388237 6.754955 4.136548\n0.000000 0.000000 8.273096\nHo Cd Se\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 -0.000000 0.500000 Ho\n0.125000 0.125000 0.125000 Cd\n0.875000 0.875001 0.875001 Cd\n0.742938 0.742939 0.742939 Se\n0.257062 0.257062 0.728814 Se\n0.257062 0.728814 0.257062 Se\n0.728813 0.257062 0.257062 Se\n0.742938 0.271187 0.742939 Se\n0.271186 0.742939 0.742938 Se\n0.257062 0.257062 0.257062 Se\n0.742938 0.742939 0.271187 Se\n",
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{
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"created_at": "2022-09-04T14:37:32.674309Z",
"updated_at": "2022-09-04T14:37:32.674337Z",
"structure_string": "Tm4 Cd2 S8\n1.0\n6.817070 -0.000000 3.935837\n2.272357 6.427195 3.935837\n-0.000000 -0.000000 7.871675\nTm Cd S\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.500000 Tm\n0.125000 0.125000 0.125000 Cd\n0.875000 0.875001 0.875000 Cd\n0.741945 0.741946 0.741945 S\n0.258055 0.258055 0.725834 S\n0.258055 0.725835 0.258055 S\n0.725835 0.258055 0.258055 S\n0.741945 0.274166 0.741945 S\n0.274166 0.741946 0.741945 S\n0.258055 0.258055 0.258055 S\n0.741945 0.741946 0.274165 S\n",
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"volume": 344.8945922997918,
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"formula_full": "Tm4 Cd2 S8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-9593",
"created_at": "2022-09-04T14:38:16.945873Z",
"updated_at": "2022-09-04T14:38:16.945904Z",
"structure_string": "Cr4 Cd2 S8\n1.0\n6.302172 -0.000000 3.638561\n2.100724 5.941744 3.638561\n-0.000000 -0.000000 7.277121\nCr Cd S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Cd\n0.874999 0.874999 0.875000 Cd\n0.734239 0.734239 0.734239 S\n0.265761 0.265761 0.702718 S\n0.265760 0.702717 0.265761 S\n0.702717 0.265761 0.265761 S\n0.734239 0.297282 0.734239 S\n0.297282 0.734239 0.734239 S\n0.265761 0.265761 0.265761 S\n0.734239 0.734239 0.297283 S\n",
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"formula_full": "Cr4 Cd2 S8",
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}
]
}