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{
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"structure_string": "Sr12 Ni12 N12\n1.0\n5.223434 0.000000 0.000000\n0.000000 9.130718 0.000000\n0.000000 0.000000 13.286230\nSr Ni N\n12 12 12\ndirect\n0.493132 0.490686 0.750000 Sr\n0.993132 0.009314 0.250000 Sr\n0.006868 0.990686 0.750000 Sr\n0.506868 0.509314 0.250000 Sr\n0.977756 0.332749 0.412831 Sr\n0.477756 0.167251 0.587169 Sr\n0.522244 0.832749 0.087169 Sr\n0.022244 0.667251 0.912831 Sr\n0.022244 0.667251 0.587169 Sr\n0.522244 0.832749 0.412831 Sr\n0.477756 0.167251 0.912831 Sr\n0.977756 0.332749 0.087169 Sr\n0.463283 0.160892 0.160766 Ni\n0.963283 0.339108 0.839234 Ni\n0.036717 0.660892 0.339234 Ni\n0.536717 0.839108 0.660766 Ni\n0.536717 0.839108 0.839234 Ni\n0.036717 0.660892 0.160766 Ni\n0.963283 0.339108 0.660766 Ni\n0.463283 0.160892 0.339234 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.308094 0.757223 0.750000 N\n0.808094 0.742777 0.250000 N\n0.191906 0.257223 0.750000 N\n0.691906 0.242777 0.250000 N\n0.235261 0.080467 0.422639 N\n0.735261 0.419533 0.577361 N\n0.264739 0.580467 0.077361 N\n0.764739 0.919533 0.922639 N\n0.764739 0.919533 0.577361 N\n0.264739 0.580467 0.422639 N\n0.735261 0.419533 0.922639 N\n0.235261 0.080467 0.077361 N\n",
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{
"id": "mp-722912",
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"structure_string": "Hf12 Zn12 C4\n1.0\n0.000000 6.058282 6.058282\n6.058282 0.000000 6.058282\n6.058282 6.058282 0.000000\nHf Zn C\n12 12 4\ndirect\n0.438021 0.438021 0.061979 Hf\n0.061979 0.438021 0.061979 Hf\n0.438021 0.061979 0.061979 Hf\n0.061979 0.061979 0.438021 Hf\n0.438021 0.061979 0.438021 Hf\n0.061979 0.438021 0.438021 Hf\n0.811979 0.811979 0.188021 Hf\n0.188021 0.811979 0.188021 Hf\n0.811979 0.188021 0.188021 Hf\n0.188021 0.188021 0.811979 Hf\n0.811979 0.188021 0.811979 Hf\n0.188021 0.811979 0.811979 Hf\n0.831709 0.831709 0.504872 Zn\n0.831709 0.504872 0.831709 Zn\n0.504872 0.831709 0.831709 Zn\n0.831709 0.831709 0.831709 Zn\n0.418291 0.418291 0.745128 Zn\n0.418291 0.745128 0.418291 Zn\n0.745128 0.418291 0.418291 Zn\n0.418291 0.418291 0.418291 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.125000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.625000 0.625000 Zn\n0.125000 0.125000 0.625000 C\n0.125000 0.625000 0.125000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.125000 0.125000 C\n",
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"updated_at": "2021-11-28T01:37:29.235000Z",
"spacegroup": 227
},
{
"id": "mp-775909",
"created_at": "2022-09-04T14:46:13.791225Z",
"structure_string": "Zr2 O4\n1.0\n4.934397 0.000000 0.000000\n0.000000 4.934397 0.000000\n0.000000 0.000000 3.283376\nZr O\n2 4\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.305412 0.694588 0.500000 O\n0.194588 0.194588 0.000000 O\n0.805412 0.805412 0.000000 O\n0.694588 0.305412 0.500000 O\n",
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"updated_at": "2021-11-28T01:37:28.042000Z",
"spacegroup": 136
},
{
"id": "mp-1205136",
"created_at": "2022-09-04T14:46:13.794194Z",
"structure_string": "Mn2 H60 C12 Se8 N12\n1.0\n6.143664 6.274576 0.000000\n-6.143664 6.274576 0.000000\n0.000000 3.944304 13.782452\nMn H C Se N\n2 60 12 8 12\ndirect\n0.334712 0.665288 0.750000 Mn\n0.665288 0.334712 0.250000 Mn\n0.482694 0.387933 0.825414 H\n0.612067 0.517306 0.674586 H\n0.517306 0.612067 0.174586 H\n0.387933 0.482694 0.325414 H\n0.425943 0.482569 0.911363 H\n0.517431 0.574057 0.588637 H\n0.574057 0.517431 0.088637 H\n0.482569 0.425943 0.411363 H\n0.150394 0.371214 0.915889 H\n0.628786 0.849606 0.584111 H\n0.849606 0.628786 0.084111 H\n0.371214 0.150394 0.415889 H\n0.286361 0.253844 0.973435 H\n0.746156 0.713639 0.526565 H\n0.713639 0.746156 0.026565 H\n0.253844 0.286361 0.473435 H\n0.265181 0.237934 0.854641 H\n0.762066 0.734819 0.645359 H\n0.734819 0.762066 0.145359 H\n0.237934 0.265181 0.354641 H\n0.090079 0.467764 0.743188 H\n0.532236 0.909921 0.756812 H\n0.909921 0.532236 0.256812 H\n0.467764 0.090079 0.243188 H\n0.258120 0.395992 0.698851 H\n0.604008 0.741880 0.801149 H\n0.741880 0.604008 0.301149 H\n0.395992 0.258120 0.198851 H\n0.091781 0.433874 0.580590 H\n0.566126 0.908219 0.919410 H\n0.908219 0.566126 0.419410 H\n0.433874 0.091781 0.080590 H\n0.262435 0.555038 0.540156 H\n0.444962 0.737565 0.959844 H\n0.737565 0.444962 0.459844 H\n0.555038 0.262435 0.040156 H\n0.082820 0.633131 0.588243 H\n0.366869 0.917180 0.911757 H\n0.917180 0.366869 0.411757 H\n0.633131 0.082820 0.088243 H\n0.047000 0.619559 0.878291 H\n0.380441 0.953000 0.621709 H\n0.953000 0.380441 0.121709 H\n0.619559 0.047000 0.378291 H\n0.175880 0.660993 0.938485 H\n0.339007 0.824120 0.561515 H\n0.824120 0.339007 0.061515 H\n0.660993 0.175880 0.438485 H\n0.154510 0.945147 0.846841 H\n0.054853 0.845490 0.653159 H\n0.845490 0.054853 0.153159 H\n0.945147 0.154510 0.346841 H\n0.978062 0.869820 0.830650 H\n0.130180 0.021938 0.669350 H\n0.021938 0.130180 0.169350 H\n0.869820 0.978062 0.330650 H\n0.009871 0.865919 0.949912 H\n0.134081 0.990129 0.550088 H\n0.990129 0.134081 0.050088 H\n0.865919 0.009871 0.449912 H\n0.155449 0.529949 0.595560 C\n0.470051 0.844551 0.904440 C\n0.844551 0.470051 0.404440 C\n0.529949 0.155449 0.095560 C\n0.065843 0.852609 0.876401 C\n0.147391 0.934157 0.623599 C\n0.934157 0.147391 0.123599 C\n0.852609 0.065843 0.376401 C\n0.265676 0.319713 0.903492 C\n0.680287 0.734324 0.596508 C\n0.734324 0.680287 0.096508 C\n0.319713 0.265676 0.403492 C\n0.801720 0.485373 0.860611 Se\n0.514627 0.198280 0.639389 Se\n0.198280 0.514627 0.139389 Se\n0.485373 0.801720 0.360611 Se\n0.789815 0.228556 0.830608 Se\n0.771444 0.210185 0.669392 Se\n0.210185 0.771444 0.169392 Se\n0.228556 0.789815 0.330608 Se\n0.192399 0.494801 0.693584 N\n0.505199 0.807601 0.806416 N\n0.807601 0.505199 0.306416 N\n0.494801 0.192399 0.193584 N\n0.135244 0.697847 0.875267 N\n0.302153 0.864756 0.624733 N\n0.864756 0.302153 0.124733 N\n0.697847 0.135244 0.375267 N\n0.387335 0.440376 0.858196 N\n0.559624 0.612665 0.641804 N\n0.612665 0.559624 0.141804 N\n0.440376 0.387335 0.358196 N\n",
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"elements": [
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"density": 1.741245556532162,
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"volume": 1062.5963608192583,
"volume_molar": 6.807558357358854,
"formula_full": "Mn2 H60 C12 Se8 N12",
"formula_reduced": "MnH30C6(Se2N3)2",
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{
"id": "mp-721813",
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"structure_string": "Al3 H54 C3 S6 N9 O42\n1.0\n5.913154 -10.241883 0.000000\n5.913154 10.241883 0.000000\n0.000000 0.000000 9.080273\nAl H C S N O\n3 54 3 6 9 42\ndirect\n0.000000 0.000000 0.997377 Al\n0.666667 0.333333 0.058143 Al\n0.333333 0.666667 0.058143 Al\n0.801073 0.886721 0.502390 H\n0.085648 0.198927 0.502390 H\n0.113279 0.914352 0.502390 H\n0.198927 0.085648 0.502390 H\n0.886721 0.801073 0.502390 H\n0.914352 0.113279 0.502390 H\n0.434639 0.866544 0.551945 H\n0.431905 0.565361 0.551945 H\n0.133456 0.568095 0.551945 H\n0.565361 0.431905 0.551945 H\n0.866544 0.434639 0.551945 H\n0.568095 0.133456 0.551945 H\n0.531246 0.793848 0.555543 H\n0.262602 0.468754 0.555543 H\n0.206152 0.737398 0.555543 H\n0.468754 0.262602 0.555543 H\n0.793848 0.531246 0.555543 H\n0.737398 0.206152 0.555543 H\n0.790617 0.918140 0.840838 H\n0.127523 0.209383 0.840838 H\n0.081860 0.872477 0.840838 H\n0.209383 0.127523 0.840838 H\n0.918140 0.790617 0.840838 H\n0.872477 0.081860 0.840838 H\n0.795057 0.874725 0.165727 H\n0.079668 0.204943 0.165727 H\n0.125275 0.920332 0.165727 H\n0.204943 0.079668 0.165727 H\n0.874725 0.795057 0.165727 H\n0.920332 0.125275 0.165727 H\n0.535154 0.790840 0.890991 H\n0.255686 0.464846 0.890991 H\n0.209160 0.744314 0.890991 H\n0.464846 0.255686 0.890991 H\n0.790840 0.535154 0.890991 H\n0.744314 0.209160 0.890991 H\n0.460891 0.877567 0.897518 H\n0.416676 0.539109 0.897518 H\n0.122433 0.583324 0.897518 H\n0.539109 0.416676 0.897518 H\n0.877567 0.460891 0.897518 H\n0.583324 0.122433 0.897518 H\n0.543729 0.744911 0.212075 H\n0.201182 0.456271 0.212075 H\n0.255089 0.798818 0.212075 H\n0.456271 0.201182 0.212075 H\n0.744911 0.543729 0.212075 H\n0.798818 0.255089 0.212075 H\n0.455760 0.581498 0.217216 H\n0.125738 0.544240 0.217216 H\n0.418502 0.874262 0.217216 H\n0.544240 0.125738 0.217216 H\n0.581498 0.455760 0.217216 H\n0.874262 0.418502 0.217216 H\n0.000000 0.000000 0.506736 C\n0.666667 0.333333 0.553589 C\n0.333333 0.666667 0.553589 C\n0.344852 0.000000 0.756697 S\n0.655148 0.655148 0.756697 S\n0.000000 0.344852 0.756697 S\n0.680758 0.000000 0.313856 S\n0.319242 0.319242 0.313856 S\n0.000000 0.680758 0.313856 S\n0.112986 0.000000 0.507524 N\n0.887014 0.887014 0.507524 N\n0.000000 0.112986 0.507524 N\n0.216052 0.656929 0.553338 N\n0.440877 0.783948 0.553338 N\n0.343071 0.559123 0.553338 N\n0.783948 0.440877 0.553338 N\n0.656929 0.216052 0.553338 N\n0.559123 0.343071 0.553338 N\n0.451710 0.000000 0.847258 O\n0.548290 0.548290 0.847258 O\n0.000000 0.451710 0.847258 O\n0.556164 0.000000 0.283985 O\n0.443836 0.443836 0.283985 O\n0.000000 0.556164 0.283985 O\n0.373026 0.000000 0.597494 O\n0.626974 0.626974 0.597494 O\n0.000000 0.373026 0.597494 O\n0.703201 0.000000 0.474005 O\n0.296799 0.296799 0.474005 O\n0.000000 0.703201 0.474005 O\n0.660867 0.780950 0.795649 O\n0.120083 0.339133 0.795649 O\n0.219050 0.879917 0.795649 O\n0.339133 0.120083 0.795649 O\n0.780950 0.660867 0.795649 O\n0.879917 0.219050 0.795649 O\n0.673442 0.881253 0.244456 O\n0.207811 0.326558 0.244456 O\n0.118747 0.792189 0.244456 O\n0.326558 0.207811 0.244456 O\n0.881253 0.673442 0.244456 O\n0.792189 0.118747 0.244456 O\n0.134124 0.000000 0.115733 O\n0.865876 0.865876 0.115733 O\n0.000000 0.134124 0.115733 O\n0.866985 0.000000 0.880706 O\n0.133015 0.133015 0.880706 O\n0.000000 0.866985 0.880706 O\n0.197999 0.665027 0.941732 O\n0.467028 0.802001 0.941732 O\n0.334973 0.532972 0.941732 O\n0.802001 0.467028 0.941732 O\n0.665027 0.197999 0.941732 O\n0.532972 0.334973 0.941732 O\n0.336338 0.800271 0.176022 O\n0.463932 0.663662 0.176022 O\n0.199729 0.536068 0.176022 O\n0.663662 0.463932 0.176022 O\n0.800271 0.336338 0.176022 O\n0.536068 0.199729 0.176022 O\n",
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"formula_full": "Al3 H54 C3 S6 N9 O42",
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},
{
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"structure_string": "Rb1 Mg6 Mn1 O8\n1.0\n8.704108 0.000000 0.000000\n0.000000 4.565392 0.000000\n0.000000 0.000000 4.565392\nRb Mg Mn O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246626 0.000000 0.500000 Mg\n0.753374 0.000000 0.500000 Mg\n0.246626 0.500000 0.000000 Mg\n0.753374 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.218323 0.000000 0.000000 O\n0.781677 0.000000 0.000000 O\n0.248246 0.500000 0.500000 O\n0.751754 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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