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{
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{
"id": "mp-1211013",
"created_at": "2022-09-04T14:47:01.646201Z",
"structure_string": "Na8 Mo4 O8\n1.0\n-6.290731 -5.580111 0.000000\n-6.290731 5.580111 0.000000\n6.290731 0.000000 -8.234685\nNa Mo O\n8 4 8\ndirect\n0.295165 0.112101 0.657414 Na\n0.362249 0.545313 0.657414 Na\n0.887899 0.704835 0.342586 Na\n0.954835 0.637899 0.842586 Na\n0.454687 0.637751 0.342586 Na\n0.887751 0.204687 0.842586 Na\n0.362101 0.045165 0.157414 Na\n0.795313 0.112249 0.157414 Na\n0.625000 0.875000 0.750000 Mo\n0.125000 0.875000 0.750000 Mo\n0.125000 0.375000 0.250000 Mo\n0.125000 0.875000 0.250000 Mo\n0.650851 0.647865 0.739174 O\n0.088322 0.091308 0.739174 O\n0.352135 0.349149 0.260826 O\n0.599149 0.102135 0.760826 O\n0.908692 0.911678 0.260826 O\n0.161678 0.658692 0.760826 O\n0.897865 0.400851 0.239174 O\n0.341308 0.838322 0.239174 O\n",
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"spacegroup": 70
},
{
"id": "mp-1520904",
"created_at": "2022-09-04T14:47:01.713112Z",
"structure_string": "Na1 Sr1 Nb1 Sn1 O6\n1.0\n-0.000000 -4.063548 -4.063548\n4.063548 0.000000 -4.063548\n4.063548 -4.063548 -0.000000\nNa Sr Nb Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Sn\n0.753649 0.246351 0.246351 O\n0.246351 0.753649 0.753649 O\n0.753649 0.246351 0.753649 O\n0.246351 0.753649 0.246351 O\n0.753649 0.753649 0.246351 O\n0.246351 0.246351 0.753649 O\n",
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"formula_full": "Na1 Sr1 Nb1 Sn1 O6",
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"updated_at": "2021-11-28T01:37:46.582000Z",
"spacegroup": 216
},
{
"id": "mp-1199435",
"created_at": "2022-09-04T14:47:01.734755Z",
"structure_string": "H8 N8 O24\n1.0\n8.083698 0.000000 0.000000\n0.000000 8.690440 0.000000\n-4.402441 0.000000 7.203498\nH N O\n8 8 24\ndirect\n0.030234 0.551089 0.751681 H\n0.030234 0.948911 0.251681 H\n0.969766 0.448911 0.248319 H\n0.969766 0.051089 0.748319 H\n0.487822 0.792167 0.695995 H\n0.487822 0.707833 0.195995 H\n0.512178 0.207833 0.304005 H\n0.512178 0.292167 0.804005 H\n0.012836 0.770587 0.731863 N\n0.012836 0.729413 0.231863 N\n0.987164 0.229413 0.268137 N\n0.987164 0.270587 0.768137 N\n0.482314 0.573479 0.720869 N\n0.482314 0.926521 0.220869 N\n0.517686 0.426521 0.279131 N\n0.517686 0.073479 0.779131 N\n0.891946 0.763902 0.776816 O\n0.891946 0.736098 0.276816 O\n0.108054 0.236098 0.223184 O\n0.108054 0.263902 0.723184 O\n0.075951 0.886698 0.696802 O\n0.075951 0.613302 0.196802 O\n0.924049 0.113302 0.303198 O\n0.924049 0.386698 0.803198 O\n0.092797 0.634594 0.717606 O\n0.092797 0.865406 0.217606 O\n0.907203 0.365406 0.282394 O\n0.907203 0.134594 0.782394 O\n0.599657 0.587872 0.886774 O\n0.599657 0.912128 0.386774 O\n0.400343 0.412128 0.113226 O\n0.400343 0.087872 0.613226 O\n0.407348 0.453247 0.635898 O\n0.407348 0.046753 0.135898 O\n0.592652 0.546753 0.364102 O\n0.592652 0.953247 0.864102 O\n0.421648 0.703164 0.609307 O\n0.421648 0.796836 0.109307 O\n0.578352 0.296836 0.390693 O\n0.578352 0.203164 0.890693 O\n",
"nsites": 40,
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],
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"density_atomic": 0.07904323487882631,
"volume": 506.05216324104407,
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"formula_full": "H8 N8 O24",
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"updated_at": "2021-11-28T01:37:47.907000Z",
"spacegroup": 14
},
{
"id": "mp-1199814",
"created_at": "2022-09-04T14:47:02.991655Z",
"structure_string": "Ni2 H96 C36 S12 N28 O12\n1.0\n-7.040245 -12.194063 0.000000\n7.040245 -12.194063 0.000000\n-0.000000 -8.129375 12.361180\nNi H C S N O\n2 96 36 12 28 12\ndirect\n0.249997 0.250000 0.250003 Ni\n0.749997 0.750000 0.750003 Ni\n0.418169 0.033709 0.179548 H\n0.033709 0.368574 0.179548 H\n0.368574 0.418169 0.179548 H\n0.918169 0.868574 0.679548 H\n0.868574 0.533709 0.679548 H\n0.533709 0.918169 0.679548 H\n0.581831 0.966291 0.820452 H\n0.966291 0.631426 0.820452 H\n0.631426 0.581831 0.820452 H\n0.081831 0.131426 0.320452 H\n0.131426 0.466291 0.320452 H\n0.466291 0.081831 0.320452 H\n0.381042 0.767961 0.357561 H\n0.767961 0.493436 0.357561 H\n0.493436 0.381042 0.357561 H\n0.881042 0.993436 0.857561 H\n0.993436 0.267961 0.857561 H\n0.267961 0.881042 0.857561 H\n0.618958 0.232039 0.642439 H\n0.232039 0.506564 0.642439 H\n0.506564 0.618958 0.642439 H\n0.118958 0.006564 0.142439 H\n0.006564 0.732039 0.142439 H\n0.732039 0.118958 0.142439 H\n0.522879 0.792998 0.199019 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H\n0.911934 0.653703 0.322953 H\n0.653703 0.111409 0.322953 H\n0.285286 0.834663 0.548196 H\n0.834663 0.331855 0.548196 H\n0.331855 0.285286 0.548196 H\n0.785286 0.831855 0.048196 H\n0.831855 0.334663 0.048196 H\n0.334663 0.785286 0.048196 H\n0.714714 0.165337 0.451804 H\n0.165337 0.668145 0.451804 H\n0.668145 0.714714 0.451804 H\n0.214714 0.168145 0.951804 H\n0.168145 0.665337 0.951804 H\n0.665337 0.214714 0.951804 H\n0.285110 0.715160 0.535664 H\n0.715160 0.464066 0.535664 H\n0.464066 0.285110 0.535664 H\n0.785110 0.964066 0.035664 H\n0.964066 0.215160 0.035664 H\n0.215160 0.785110 0.035664 H\n0.714890 0.284840 0.464336 H\n0.284840 0.535934 0.464336 H\n0.535934 0.714890 0.464336 H\n0.214890 0.035934 0.964336 H\n0.035934 0.784840 0.964336 H\n0.784840 0.214890 0.964336 H\n0.172399 0.852672 0.511888 H\n0.852672 0.463040 0.511888 H\n0.463040 0.172399 0.511888 H\n0.672399 0.963040 0.011888 H\n0.963040 0.352672 0.011888 H\n0.352672 0.672399 0.011888 H\n0.827601 0.147328 0.488112 H\n0.147328 0.536960 0.488112 H\n0.536960 0.827601 0.488112 H\n0.327601 0.036960 0.988112 H\n0.036960 0.647328 0.988112 H\n0.647328 0.327601 0.988112 H\n0.346037 0.939015 0.328216 C\n0.939015 0.386732 0.328216 C\n0.386732 0.346037 0.328216 C\n0.846037 0.886732 0.828216 C\n0.886732 0.439015 0.828216 C\n0.439015 0.846037 0.828216 C\n0.653963 0.060985 0.671784 C\n0.060985 0.613268 0.671784 C\n0.613268 0.653963 0.671784 C\n0.153963 0.113268 0.171784 C\n0.113268 0.560985 0.171784 C\n0.560985 0.153963 0.171784 C\n0.455924 0.871478 0.167933 C\n0.871478 0.504664 0.167933 C\n0.504664 0.455924 0.167933 C\n0.955924 0.004664 0.667933 C\n0.004664 0.371478 0.667933 C\n0.371478 0.955924 0.667933 C\n0.544076 0.128522 0.832067 C\n0.128522 0.495336 0.832067 C\n0.495336 0.544076 0.832067 C\n0.044076 0.995336 0.332067 C\n0.995336 0.628522 0.332067 C\n0.628522 0.044076 0.332067 C\n0.265176 0.808556 0.502214 C\n0.808556 0.424055 0.502214 C\n0.424055 0.265176 0.502214 C\n0.765176 0.924055 0.002214 C\n0.924055 0.308556 0.002214 C\n0.308556 0.765176 0.002214 C\n0.734824 0.191444 0.497786 C\n0.191444 0.575945 0.497786 C\n0.575945 0.734824 0.497786 C\n0.234824 0.075945 0.997786 C\n0.075945 0.691444 0.997786 C\n0.691444 0.234824 0.997786 C\n0.285511 0.046628 0.385057 S\n0.046628 0.282805 0.385057 S\n0.282805 0.285511 0.385057 S\n0.785511 0.782805 0.885057 S\n0.782805 0.546628 0.885057 S\n0.546628 0.785511 0.885057 S\n0.714489 0.953372 0.614943 S\n0.953372 0.717195 0.614943 S\n0.717195 0.714489 0.614943 S\n0.214489 0.217195 0.114943 S\n0.217195 0.453372 0.114943 S\n0.453372 0.214489 0.114943 S\n0.407772 0.955448 0.222871 N\n0.955448 0.413909 0.222871 N\n0.413909 0.407772 0.222871 N\n0.907772 0.913909 0.722871 N\n0.913909 0.455448 0.722871 N\n0.455448 0.907772 0.722871 N\n0.592228 0.044552 0.777129 N\n0.044552 0.586091 0.777129 N\n0.586091 0.592228 0.777129 N\n0.092228 0.086091 0.277129 N\n0.086091 0.544552 0.277129 N\n0.544552 0.092228 0.277129 N\n0.333908 0.835925 0.388746 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"nsites": 186,
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"elements": [
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],
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"formula_full": "Ni2 H96 C36 S12 N28 O12",
"formula_reduced": "NiH48C18S6(N7O3)2",
"formula_anonymous": "AB6C6D14E18F48",
"energy": -1061.77155622,
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"updated_at": "2021-11-28T01:37:54.285000Z",
"spacegroup": 167
},
{
"id": "mp-1197282",
"created_at": "2022-09-04T14:46:55.244825Z",
"structure_string": "Cu8 Sn24 H216 C72 N8 Cl8\n1.0\n16.324049 0.000000 -0.000000\n-0.000000 16.324049 -0.000000\n-0.000000 -0.000000 16.324049\nCu Sn H C N Cl\n8 24 216 72 8 8\ndirect\n0.231179 0.731179 0.768821 Cu\n0.731179 0.768821 0.231179 Cu\n0.768821 0.231179 0.731179 Cu\n0.268821 0.268821 0.268821 Cu\n0.729906 0.729906 0.729906 Cu\n0.270094 0.229906 0.770094 Cu\n0.229906 0.770094 0.270094 Cu\n0.770094 0.270094 0.229906 Cu\n0.168918 0.544738 0.777463 Sn\n0.222537 0.668918 0.955262 Sn\n0.044738 0.722537 0.831082 Sn\n0.668918 0.955262 0.222537 Sn\n0.722537 0.831082 0.044738 Sn\n0.544738 0.777463 0.168918 Sn\n0.831082 0.044738 0.722537 Sn\n0.777463 0.168918 0.544738 Sn\n0.955262 0.222537 0.668918 Sn\n0.331082 0.455262 0.277463 Sn\n0.277463 0.331082 0.455262 Sn\n0.455262 0.277463 0.331082 Sn\n0.542171 0.718630 0.671095 Sn\n0.328905 0.042171 0.781370 Sn\n0.218630 0.828905 0.457829 Sn\n0.042171 0.781370 0.328905 Sn\n0.828905 0.457829 0.218630 Sn\n0.718630 0.671095 0.542171 Sn\n0.457829 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