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{
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{
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"structure_string": "Li8 Co6 Ni2 O16\n1.0\n-5.800519 -0.000111 -0.001148\n-2.901183 1.722154 -4.846402\n-0.000284 -10.226497 0.036895\nLi Co Ni O\n8 6 2 16\ndirect\n0.749753 0.500363 0.750324 Li\n0.250262 0.499612 0.249674 Li\n0.000009 0.500009 0.500040 Li\n0.499989 0.499968 0.999964 Li\n0.251490 0.497011 0.743639 Li\n0.748538 0.502926 0.256349 Li\n0.000020 0.500025 0.999968 Li\n0.499982 0.499999 0.500036 Li\n0.249043 0.002132 0.249899 Co\n0.750915 0.997844 0.750122 Co\n0.000011 0.000005 0.500008 Co\n0.500033 0.000011 0.000007 Co\n0.251226 0.997724 0.750044 Co\n0.748778 0.002292 0.249911 Co\n0.000040 0.000072 0.000049 Ni\n0.499903 0.000002 0.499987 Ni\n0.880117 0.240050 0.371791 O\n0.387311 0.225389 0.880196 O\n0.612547 0.774523 0.119823 O\n0.119940 0.759838 0.628198 O\n0.842627 0.778269 0.883835 O\n0.355795 0.768832 0.377125 O\n0.124049 0.231251 0.622699 O\n0.620835 0.221764 0.116176 O\n0.889624 0.220614 0.864471 O\n0.386724 0.226600 0.362260 O\n0.613352 0.773377 0.637723 O\n0.110195 0.779627 0.135457 O\n0.379165 0.778265 0.883850 O\n0.875926 0.768660 0.377268 O\n0.644316 0.231089 0.622850 O\n0.157499 0.221863 0.116257 O\n",
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{
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{
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{
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{
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"formula_full": "Mn1 Zn1 Ni2",
"formula_reduced": "MnZnNi2",
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{
"id": "mp-1113934",
"created_at": "2022-09-04T14:47:55.191537Z",
"structure_string": "Rb2 Ta1 Hg1 F6\n1.0\n0.000000 4.972735 4.972735\n4.972735 0.000000 4.972735\n4.972735 4.972735 0.000000\nRb Ta Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Hg\n0.799368 0.200632 0.200632 F\n0.200632 0.200632 0.799368 F\n0.200632 0.799368 0.799368 F\n0.200632 0.799368 0.200632 F\n0.799368 0.200632 0.799368 F\n0.799368 0.799368 0.200632 F\n",
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"volume": 245.93251087022634,
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"formula_full": "Rb2 Ta1 Hg1 F6",
"formula_reduced": "Rb2TaHgF6",
"formula_anonymous": "ABC2D6",
"energy": -53.80037217,
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{
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"structure_string": "V4 Zn4 P8 O28\n1.0\n8.561482 0.000000 0.000000\n0.000000 7.114961 0.000000\n0.000000 3.602239 8.458716\nV Zn P O\n4 4 8 28\ndirect\n0.073813 0.235502 0.390156 V\n0.926187 0.764498 0.609844 V\n0.573813 0.764498 0.109844 V\n0.426187 0.235502 0.890156 V\n0.943165 0.698087 0.183546 Zn\n0.443165 0.301913 0.316454 Zn\n0.556835 0.698087 0.683546 Zn\n0.056835 0.301913 0.816454 Zn\n0.733456 0.061436 0.757554 P\n0.224135 0.532624 0.030260 P\n0.766544 0.061436 0.257554 P\n0.275865 0.532624 0.530260 P\n0.233456 0.938564 0.742446 P\n0.724135 0.467376 0.469740 P\n0.775865 0.467376 0.969740 P\n0.266544 0.938564 0.242446 P\n0.175837 0.748507 0.898504 O\n0.611272 0.111322 0.311705 O\n0.888728 0.111322 0.811705 O\n0.384403 0.549161 0.100723 O\n0.824163 0.251493 0.101496 O\n0.100004 0.973594 0.623145 O\n0.615597 0.450839 0.899277 O\n0.090976 0.489006 0.151938 O\n0.271076 0.378701 0.450769 O\n0.899996 0.026406 0.376855 O\n0.399996 0.973594 0.123145 O\n0.760828 0.883855 0.201021 O\n0.260828 0.116145 0.298979 O\n0.324163 0.748507 0.398504 O\n0.600004 0.026406 0.876855 O\n0.111272 0.888678 0.188295 O\n0.239172 0.116145 0.798979 O\n0.909024 0.510994 0.848062 O\n0.228924 0.378701 0.950769 O\n0.771076 0.621299 0.049231 O\n0.884403 0.450839 0.399277 O\n0.409024 0.489006 0.651938 O\n0.590976 0.510994 0.348062 O\n0.388728 0.888678 0.688295 O\n0.739172 0.883855 0.701021 O\n0.115597 0.549161 0.600723 O\n0.728924 0.621299 0.549231 O\n0.675837 0.251493 0.601496 O\n",
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"elements": [
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],
"chemical_system": "O-P-V-Zn",
"density": 3.742148084676831,
"density_atomic": 0.08539388275213104,
"volume": 515.2593907425056,
"volume_molar": 7.052192224916386,
"formula_full": "V4 Zn4 P8 O28",
"formula_reduced": "VZnP2O7",
"formula_anonymous": "ABC2D7",
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"updated_at": "2021-11-28T01:38:17.858000Z",
"spacegroup": 14
}
]
}