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{
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{
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{
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{
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"structure_string": "Ca2 Mg12 Sb2\n1.0\n5.204807 0.000000 0.000000\n0.000000 6.739856 0.000000\n0.000000 0.000000 11.323014\nCa Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.670917 Ca\n0.000000 0.000000 0.170917 Ca\n0.000000 0.245506 0.919839 Mg\n0.000000 0.754494 0.919839 Mg\n0.000000 0.500000 0.163571 Mg\n0.500000 0.262313 0.079276 Mg\n0.500000 0.737687 0.079276 Mg\n0.500000 0.500000 0.332383 Mg\n0.000000 0.745506 0.419839 Mg\n0.000000 0.254494 0.419839 Mg\n0.000000 0.000000 0.663571 Mg\n0.500000 0.762313 0.579276 Mg\n0.500000 0.237687 0.579276 Mg\n0.500000 0.000000 0.832383 Mg\n0.500000 0.500000 0.834898 Sb\n0.500000 0.000000 0.334898 Sb\n",
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"formula_full": "Ca2 Mg12 Sb2",
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{
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"structure_string": "Na1 S1\n1.0\n3.400517 0.000000 0.000000\n0.000000 3.400517 0.000000\n0.000000 0.000000 3.400517\nNa S\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 S\n",
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{
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"structure_string": "Sr1 Eu1 Ge4 O12\n1.0\n5.373224 -0.000000 -0.000000\n0.000000 5.373224 -0.000000\n-0.000000 -0.000000 7.634467\nSr Eu Ge O\n1 1 4 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Eu\n0.000000 0.500000 0.754182 Ge\n0.000000 0.500000 0.245818 Ge\n0.500000 0.000000 0.754182 Ge\n0.500000 0.000000 0.245818 Ge\n0.255437 0.255437 0.743062 O\n0.255437 0.255437 0.256938 O\n0.744563 0.744563 0.256938 O\n0.744563 0.744563 0.743062 O\n0.744563 0.255437 0.743062 O\n0.744563 0.255437 0.256938 O\n0.255437 0.744563 0.256938 O\n0.255437 0.744563 0.743062 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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{
"id": "mp-1201698",
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"structure_string": "Co8 As8 O40\n1.0\n6.619797 0.000000 0.000000\n-0.836035 7.367080 0.000000\n-1.473628 -0.437395 15.114100\nCo As O\n8 8 40\ndirect\n0.610349 0.908159 0.931120 Co\n0.389651 0.091841 0.068880 Co\n0.641396 0.850866 0.550936 Co\n0.358604 0.149134 0.449064 Co\n0.861460 0.594953 0.432939 Co\n0.138540 0.405047 0.567061 Co\n0.871789 0.651766 0.048110 Co\n0.128211 0.348234 0.951890 Co\n0.097230 0.931118 0.888181 As\n0.902770 0.068882 0.111819 As\n0.146709 0.832617 0.595148 As\n0.853291 0.167383 0.404852 As\n0.352071 0.564417 0.390054 As\n0.647929 0.435583 0.609946 As\n0.399351 0.667827 0.093003 As\n0.600649 0.332173 0.906997 As\n0.322349 0.930288 0.962472 O\n0.677651 0.069712 0.037528 O\n0.900797 0.836593 0.949815 O\n0.099203 0.163407 0.050185 O\n0.548683 0.783325 0.837769 O\n0.451317 0.216675 0.162231 O\n0.578627 0.664936 0.452351 O\n0.421373 0.335064 0.547649 O\n0.347239 0.927007 0.537260 O\n0.652761 0.072993 0.462740 O\n0.617568 0.663284 0.632103 O\n0.382432 0.336716 0.367897 O\n0.713969 0.995015 0.635485 O\n0.286031 0.004985 0.364515 O\n0.921508 0.814817 0.520011 O\n0.078492 0.185183 0.479989 O\n0.887002 0.706837 0.343872 O\n0.112998 0.293163 0.656128 O\n0.582162 0.693043 0.013244 O\n0.417838 0.306957 0.986756 O\n0.817325 0.508866 0.130456 O\n0.182675 0.491134 0.869544 O\n0.933054 0.846460 0.133235 O\n0.066946 0.153540 0.866765 O\n0.112772 0.799335 0.797394 O\n0.887228 0.200665 0.202606 O\n0.112446 0.975971 0.682920 O\n0.887554 0.024029 0.317080 O\n0.194709 0.629360 0.638129 O\n0.805291 0.370640 0.361871 O\n0.161349 0.559543 0.463850 O\n0.838651 0.440457 0.536150 O\n0.291756 0.677003 0.299576 O\n0.708244 0.322997 0.700424 O\n0.377818 0.883752 0.136875 O\n0.622182 0.116248 0.863125 O\n0.164189 0.573516 0.041233 O\n0.835811 0.426484 0.958767 O\n0.498949 0.532682 0.171373 O\n0.501051 0.467318 0.828627 O\n",
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{
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"structure_string": "Li8 Fe4 Si4 O20\n1.0\n-0.000007 -0.000487 4.510400\n6.363831 -0.000092 -0.000011\n-0.000189 13.034910 -0.001452\nLi Fe Si O\n8 4 4 20\ndirect\n0.999981 0.000223 0.000036 Li\n0.000073 0.999837 0.499970 Li\n0.000089 0.000038 0.249985 Li\n0.000000 0.999955 0.749985 Li\n0.000094 0.499953 0.249986 Li\n0.000008 0.500039 0.749986 Li\n0.999996 0.499771 0.000036 Li\n0.000071 0.500156 0.499967 Li\n0.601397 0.250002 0.625030 Fe\n0.398607 0.750005 0.874986 Fe\n0.601096 0.250014 0.125019 Fe\n0.398645 0.749988 0.374955 Fe\n0.524821 0.249999 0.375022 Si\n0.524740 0.250005 0.874981 Si\n0.475213 0.750005 0.124976 Si\n0.475216 0.750000 0.625029 Si\n0.213805 0.249969 0.124757 O\n0.214272 0.249961 0.624860 O\n0.786126 0.750028 0.375238 O\n0.785770 0.750045 0.875132 O\n0.298450 0.045461 0.374972 O\n0.298219 0.045574 0.874898 O\n0.736071 0.249980 0.273229 O\n0.735921 0.249988 0.773102 O\n0.735692 0.250027 0.476988 O\n0.735749 0.250034 0.976843 O\n0.298407 0.454519 0.374952 O\n0.298169 0.454407 0.874869 O\n0.701627 0.545485 0.125036 O\n0.701803 0.545597 0.625140 O\n0.264338 0.749969 0.023011 O\n0.264142 0.749963 0.523177 O\n0.263922 0.750012 0.226780 O\n0.264155 0.750013 0.726938 O\n0.701577 0.954545 0.125017 O\n0.701742 0.954437 0.625110 O\n",
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{
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"updated_at": "2021-11-28T01:37:52.279000Z",
"spacegroup": 74
},
{
"id": "mp-28308",
"created_at": "2022-09-04T14:47:01.557181Z",
"structure_string": "Ta4 Ni2 S10\n1.0\n1.714986 -6.599815 0.000000\n1.714986 6.599815 0.000000\n0.000000 0.000000 15.211997\nTa Ni S\n4 2 10\ndirect\n0.777584 0.222416 0.608707 Ta\n0.222416 0.777584 0.391293 Ta\n0.222416 0.777584 0.108707 Ta\n0.777584 0.222416 0.891293 Ta\n0.700166 0.299834 0.250000 Ni\n0.299834 0.700166 0.750000 Ni\n0.311883 0.688117 0.250000 S\n0.688117 0.311883 0.750000 S\n0.843268 0.156732 0.449840 S\n0.156732 0.843268 0.550160 S\n0.156732 0.843268 0.949840 S\n0.843268 0.156732 0.050160 S\n0.405216 0.594784 0.864508 S\n0.594784 0.405216 0.135492 S\n0.594784 0.405216 0.364508 S\n0.405216 0.594784 0.635492 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ni",
"S"
],
"chemical_system": "Ni-S-Ta",
"density": 5.6025080341901266,
"density_atomic": 0.046463445824881724,
"volume": 344.3567242150562,
"volume_molar": 12.961029155472305,
"formula_full": "Ta4 Ni2 S10",
"formula_reduced": "Ta2NiS5",
"formula_anonymous": "AB2C5",
"energy": -120.19853865,
"energy_per_atom": -7.512408665625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -115.16853865,
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"updated_at": "2021-11-28T01:37:51.566000Z",
"spacegroup": 63
},
{
"id": "mp-1048068",
"created_at": "2022-09-04T14:47:01.715599Z",
"structure_string": "Sr4 Y2 Ti4 Al2 O14\n1.0\n-2.758166 2.829991 11.466352\n2.758166 -2.829991 11.466352\n2.758166 2.829991 -11.466352\nSr Y Ti Al O\n4 2 4 2 14\ndirect\n0.819233 0.831077 0.964051 Sr\n0.180767 0.144818 0.011843 Sr\n0.632974 0.644818 0.964051 Sr\n0.367026 0.331077 0.011843 Sr\n0.500000 0.481885 0.981885 Y\n0.000000 0.981885 0.981885 Y\n0.938631 0.420069 0.482742 Ti\n0.061369 0.544111 0.481438 Ti\n0.562673 0.044111 0.482742 Ti\n0.437327 0.920069 0.481438 Ti\n0.177043 0.755388 0.432431 Al\n0.822957 0.255388 0.578345 Al\n0.909251 0.573233 0.982484 O\n0.090749 0.073233 0.663982 O\n0.687993 0.669778 0.492894 O\n0.312007 0.804902 0.981785 O\n0.323117 0.304902 0.492894 O\n0.676883 0.169778 0.981785 O\n0.176391 0.158057 0.473595 O\n0.823609 0.297204 0.981667 O\n0.815538 0.797204 0.473595 O\n0.184462 0.658057 0.981667 O\n0.378291 0.767956 0.509814 O\n0.621709 0.131523 0.389665 O\n0.241858 0.631523 0.509814 O\n0.758142 0.267956 0.389665 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Y",
"Ti",
"Al",
"O"
],
"chemical_system": "Al-O-Sr-Ti-Y",
"density": 4.6276937626979455,
"density_atomic": 0.07262441244412575,
"volume": 358.00633870881,
"volume_molar": 8.292171402602655,
"formula_full": "Sr4 Y2 Ti4 Al2 O14",
"formula_reduced": "Sr2YTi2AlO7",
"formula_anonymous": "ABC2D2E7",
"energy": -212.46567661999995,
"energy_per_atom": -8.171756793076922,
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"formation_energy": null,
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"energy_uncorrected": -202.84767662,
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"updated_at": "2021-11-28T01:37:55.315000Z",
"spacegroup": 46
}
]
}