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{
"id": "mp-1203946",
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"structure_string": "Zn16 P16 H80 O96\n1.0\n-0.000000 0.000000 8.418831\n9.297867 0.000000 -0.000000\n0.000000 26.016014 0.000000\nZn P H O\n16 16 80 96\ndirect\n0.361123 0.033552 0.543503 Zn\n0.138877 0.533552 0.956497 Zn\n0.638877 0.966448 0.043503 Zn\n0.861123 0.466448 0.456497 Zn\n0.638877 0.966448 0.456497 Zn\n0.861123 0.466448 0.043503 Zn\n0.361123 0.033552 0.956497 Zn\n0.138877 0.533552 0.543503 Zn\n-0.000000 -0.000000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n-0.000000 -0.000000 -0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.949222 0.495691 0.250000 Zn\n0.550778 0.995691 0.250000 Zn\n0.050778 0.504309 0.750000 Zn\n0.449222 0.004309 0.750000 Zn\n0.199795 0.274793 0.462675 P\n0.300205 0.774793 0.037325 P\n0.800205 0.725207 0.962675 P\n0.699795 0.225207 0.537325 P\n0.800205 0.725207 0.537325 P\n0.699795 0.225207 0.962675 P\n0.199795 0.274793 0.037325 P\n0.300205 0.774793 0.462675 P\n0.943686 0.183645 0.393894 P\n0.556314 0.683645 0.106106 P\n0.056314 0.816355 0.893894 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O\n0.112784 0.554567 0.313013 O\n0.387216 0.054567 0.186987 O\n0.887216 0.445433 0.813013 O\n0.612784 0.945433 0.686987 O\n0.887216 0.445433 0.686987 O\n0.612784 0.945433 0.813013 O\n0.112784 0.554567 0.186987 O\n0.387216 0.054567 0.313013 O\n0.361162 0.374252 0.324500 O\n0.138838 0.874252 0.175500 O\n0.638838 0.625748 0.824500 O\n0.861162 0.125748 0.675500 O\n0.638838 0.625748 0.675500 O\n0.861162 0.125748 0.824500 O\n0.361162 0.374252 0.175500 O\n0.138838 0.874252 0.324500 O\n",
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"elements": [
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 2.5756203362895658,
"density_atomic": 0.1021380250852567,
"volume": 2036.4599748857308,
"volume_molar": 5.89608106772497,
"formula_full": "Zn16 P16 H80 O96",
"formula_reduced": "ZnPH5O6",
"formula_anonymous": "ABC5D6",
"energy": -1215.28431797,
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"updated_at": "2021-11-28T01:38:26.800000Z",
"spacegroup": 62
},
{
"id": "mp-1199396",
"created_at": "2022-09-04T14:48:28.821808Z",
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N\n0.993244 0.110122 0.891079 N\n0.477630 0.892748 0.375037 N\n0.522370 0.107252 0.875037 N\n0.392748 0.022370 0.625037 N\n0.607252 0.977630 0.125037 N\n0.107252 0.522370 0.124963 N\n0.892748 0.477630 0.624963 N\n0.022370 0.392748 0.374963 N\n0.977630 0.607252 0.874963 N\n0.652056 0.237399 0.084583 N\n0.347944 0.762601 0.584583 N\n0.737399 0.847944 0.334583 N\n0.262601 0.152056 0.834583 N\n0.762601 0.347944 0.415417 N\n0.237399 0.652056 0.915417 N\n0.847944 0.737399 0.665417 N\n0.152056 0.262601 0.165417 N\n0.398102 0.812186 0.256178 N\n0.601898 0.187814 0.756178 N\n0.312186 0.101898 0.506178 N\n0.687814 0.898102 0.006178 N\n0.187814 0.601898 0.243822 N\n0.812186 0.398102 0.743822 N\n0.101898 0.312186 0.493822 N\n0.898102 0.687814 0.993822 N\n0.497537 0.272054 0.130801 N\n0.502463 0.727946 0.630801 N\n0.772054 0.002463 0.380801 N\n0.227946 0.997537 0.880801 N\n0.727946 0.502463 0.369199 N\n0.272054 0.497537 0.869199 N\n0.002463 0.772054 0.619199 N\n0.997537 0.227946 0.119199 N\n0.340606 0.447810 0.382976 N\n0.659394 0.552190 0.882976 N\n0.947810 0.159394 0.632976 N\n0.052190 0.840606 0.132976 N\n0.552190 0.659394 0.117024 N\n0.447810 0.340606 0.617024 N\n0.159394 0.947810 0.367024 N\n0.840606 0.052190 0.867024 N\n0.531841 0.350033 0.910534 Cl\n0.468159 0.649967 0.410534 Cl\n0.850033 0.968159 0.160534 Cl\n0.149967 0.031841 0.660534 Cl\n0.649967 0.468159 0.589466 Cl\n0.350033 0.531841 0.089466 Cl\n0.968159 0.850033 0.839466 Cl\n0.031841 0.149967 0.339466 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-S",
"density": 1.6234291994726844,
"density_atomic": 0.07764793231659214,
"volume": 2678.7577440172695,
"volume_molar": 7.755700094428868,
"formula_full": "Cu8 H96 C24 S24 N48 Cl8",
"formula_reduced": "CuH12C3S3N6Cl",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1185.52114635,
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"updated_at": "2021-11-28T01:39:49.216000Z",
"spacegroup": 96
},
{
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"updated_at": "2021-11-28T01:38:03.018000Z",
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},
{
"id": "mp-15380",
"created_at": "2022-09-04T14:41:26.862477Z",
"structure_string": "Sb36 Se16 F156\n1.0\n13.739167 0.000000 0.000000\n0.000000 15.970288 -0.618092\n0.000000 0.018832 17.443680\nF Se Sb\n156 16 36\ndirect\n0.478813 0.932883 0.969387 F\n0.978813 0.067117 0.530613 F\n0.521187 0.067117 0.030613 F\n0.021187 0.932883 0.469387 F\n0.671385 0.991386 0.949386 F\n0.171385 0.008614 0.550614 F\n0.328615 0.008614 0.050614 F\n0.828615 0.991386 0.449386 F\n0.517931 0.565532 0.969859 F\n0.017931 0.434468 0.530141 F\n0.482069 0.434468 0.030141 F\n0.982069 0.565532 0.469859 F\n0.321866 0.505618 0.966079 F\n0.821866 0.494382 0.533921 F\n0.678134 0.494382 0.033921 F\n0.178134 0.505618 0.466079 F\n0.564156 0.909872 0.832937 F\n0.064156 0.090128 0.667063 F\n0.435844 0.090128 0.167063 F\n0.935844 0.909872 0.332937 F\n0.555936 0.823842 0.693328 F\n0.055936 0.176158 0.806672 F\n0.444064 0.176158 0.306672 F\n0.944064 0.823842 0.193328 F\n0.490651 0.748734 0.822713 F\n0.990651 0.251266 0.677287 F\n0.509349 0.251266 0.177287 F\n0.009349 0.748734 0.322713 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Se\n0.515537 0.930519 0.565574 Se\n0.015537 0.069481 0.934426 Se\n0.484463 0.069481 0.434426 Se\n0.984463 0.930519 0.065574 Se\n0.595515 0.514263 0.445106 Se\n0.095515 0.485737 0.054894 Se\n0.404485 0.485737 0.554894 Se\n0.904485 0.514263 0.945106 Se\n0.467764 0.596968 0.489268 Se\n0.967764 0.403032 0.010732 Se\n0.532236 0.403032 0.510732 Se\n0.032236 0.596968 0.989268 Se\n0.548409 0.030831 0.910898 Sb\n0.048409 0.969169 0.589102 Sb\n0.451591 0.969169 0.089102 Sb\n0.951591 0.030831 0.410898 Sb\n0.437751 0.465012 0.915855 Sb\n0.937751 0.534988 0.584145 Sb\n0.562249 0.534988 0.084145 Sb\n0.062249 0.465012 0.415855 Sb\n0.623801 0.802787 0.787468 Sb\n0.123801 0.197213 0.712532 Sb\n0.376199 0.197213 0.212532 Sb\n0.876199 0.802787 0.287468 Sb\n0.352372 0.688002 0.793628 Sb\n0.852372 0.311998 0.706372 Sb\n0.647628 0.311998 0.206372 Sb\n0.147628 0.688002 0.293628 Sb\n0.186473 0.467297 0.755480 Sb\n0.686473 0.532703 0.744520 Sb\n0.813527 0.532703 0.244520 Sb\n0.313527 0.467297 0.255480 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"elements": [
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"updated_at": "2021-11-28T01:35:21.841000Z",
"spacegroup": 14
},
{
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"updated_at": "2021-11-28T01:37:50.528000Z",
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},
{
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},
{
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{
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H\n0.700886 0.247134 0.343164 H\n0.700886 0.252866 0.843164 H\n0.066354 0.599661 0.723861 Rh\n0.066354 0.900339 0.223861 Rh\n0.933646 0.400339 0.276139 Rh\n0.933646 0.099661 0.776139 Rh\n0.328155 0.750785 0.818147 Rh\n0.328155 0.749215 0.318147 Rh\n0.671845 0.249215 0.181853 Rh\n0.671845 0.250785 0.681853 Rh\n0.036983 0.701551 0.614160 N\n0.036983 0.798449 0.114160 N\n0.963017 0.298449 0.385840 N\n0.963017 0.201551 0.885840 N\n0.054967 0.429088 0.661218 N\n0.054967 0.070912 0.161218 N\n0.945033 0.570912 0.338782 N\n0.945033 0.929088 0.838782 N\n0.878247 0.589252 0.686888 N\n0.878247 0.910748 0.186888 N\n0.121753 0.410748 0.313112 N\n0.121753 0.089252 0.813112 N\n0.088694 0.493847 0.831261 N\n0.088694 0.006153 0.331261 N\n0.911306 0.506153 0.168739 N\n0.911306 0.993847 0.668739 N\n0.316899 0.698110 0.929022 N\n0.316899 0.801890 0.429022 N\n0.683101 0.301890 0.070978 N\n0.683101 0.198110 0.570978 N\n0.501177 0.667081 0.865960 N\n0.501177 0.832919 0.365960 N\n0.498823 0.332919 0.134040 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0.743033 O\n0.143539 0.460743 0.525887 O\n0.143539 0.039257 0.025887 O\n0.856461 0.539257 0.474113 O\n0.856461 0.960743 0.974113 O\n0.313252 0.465536 0.496628 O\n0.313252 0.034464 0.996628 O\n0.686748 0.534464 0.503372 O\n0.686748 0.965536 0.003372 O\n0.344610 0.470999 0.641284 O\n0.344610 0.029001 0.141284 O\n0.655390 0.529001 0.358716 O\n0.655390 0.970999 0.858716 O\n0.257013 0.644487 0.549378 O\n0.257013 0.855513 0.049378 O\n0.742987 0.355513 0.450622 O\n0.742987 0.144487 0.950622 O\n0.903684 0.645091 0.874447 O\n0.903684 0.854909 0.374447 O\n0.096316 0.354909 0.125553 O\n0.096316 0.145091 0.625553 O\n0.700349 0.572411 0.819475 O\n0.700349 0.927589 0.319475 O\n0.299651 0.427589 0.180525 O\n0.299651 0.072411 0.680525 O\n0.802983 0.650500 0.962741 O\n0.802983 0.849500 0.462741 O\n0.197017 0.349500 0.037259 O\n0.197017 0.150500 0.537259 O\n0.861807 0.458102 0.927666 O\n0.861807 0.041898 0.427666 O\n0.138193 0.541898 0.072334 O\n0.138193 0.958102 0.572334 O\n0.445658 0.212549 0.919665 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},
{
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},
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