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{
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{
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"structure_string": "Li8 Ti8 P12 O48\n1.0\n8.680367 0.000000 0.000000\n0.000000 8.767732 0.000000\n0.000000 0.000000 12.159726\nLi Ti P O\n8 8 12 48\ndirect\n0.714263 0.720059 0.181216 Li\n0.785737 0.220059 0.318784 Li\n0.785737 0.279941 0.681216 Li\n0.714263 0.779941 0.818784 Li\n0.285737 0.279941 0.818784 Li\n0.214263 0.779941 0.681216 Li\n0.214263 0.720059 0.318784 Li\n0.285737 0.220059 0.181216 Li\n0.747414 0.538356 0.388061 Ti\n0.752586 0.038356 0.111939 Ti\n0.752586 0.461644 0.888061 Ti\n0.747414 0.961644 0.611939 Ti\n0.252586 0.461644 0.611939 Ti\n0.247414 0.961644 0.888061 Ti\n0.247414 0.538356 0.111939 Ti\n0.252586 0.038356 0.388061 Ti\n0.460553 0.750000 0.500000 P\n0.039447 0.250000 0.000000 P\n0.539447 0.250000 0.500000 P\n0.960553 0.750000 0.000000 P\n0.895526 0.894029 0.352554 P\n0.604474 0.394029 0.147446 P\n0.604474 0.105971 0.852554 P\n0.895526 0.605971 0.647446 P\n0.104474 0.105971 0.647446 P\n0.395526 0.605971 0.852554 P\n0.395526 0.894029 0.147446 P\n0.104474 0.394029 0.352554 P\n0.646516 0.337276 0.419689 O\n0.853484 0.837276 0.080311 O\n0.853484 0.662724 0.919689 O\n0.646516 0.162724 0.580311 O\n0.353484 0.662724 0.580311 O\n0.146516 0.162724 0.919689 O\n0.146516 0.337276 0.080311 O\n0.353484 0.837276 0.419689 O\n0.558861 0.640741 0.430649 O\n0.941139 0.140741 0.069351 O\n0.941139 0.359259 0.930649 O\n0.558861 0.859259 0.569351 O\n0.441139 0.359259 0.569351 O\n0.058861 0.859259 0.930649 O\n0.058861 0.640741 0.069351 O\n0.441139 0.140741 0.430649 O\n0.844016 0.561448 0.530359 O\n0.655984 0.061448 0.969641 O\n0.655984 0.438552 0.030359 O\n0.844016 0.938552 0.469641 O\n0.155984 0.438552 0.469641 O\n0.344016 0.938552 0.030359 O\n0.344016 0.561448 0.969641 O\n0.155984 0.061448 0.530359 O\n0.673015 0.513230 0.227773 O\n0.826985 0.013230 0.272227 O\n0.826985 0.486770 0.727773 O\n0.673015 0.986770 0.772227 O\n0.326985 0.486770 0.772227 O\n0.173015 0.986770 0.727773 O\n0.173015 0.513230 0.272227 O\n0.326985 0.013230 0.227773 O\n0.837057 0.731898 0.322305 O\n0.662943 0.231898 0.177695 O\n0.662943 0.268102 0.822305 O\n0.837057 0.768102 0.677695 O\n0.162943 0.268102 0.677695 O\n0.337057 0.768102 0.822305 O\n0.337057 0.731898 0.177695 O\n0.162943 0.231898 0.322305 O\n0.926900 0.395227 0.344108 O\n0.573100 0.895227 0.155892 O\n0.573100 0.604773 0.844108 O\n0.926900 0.104773 0.655892 O\n0.073100 0.604773 0.655892 O\n0.426900 0.104773 0.844108 O\n0.426900 0.395227 0.155892 O\n0.073100 0.895227 0.344108 O\n",
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{
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{
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"structure_string": "Lu1 Mo6 S8\n1.0\n4.586980 -4.572268 0.000000\n4.586980 4.572268 0.000000\n0.029377 0.000000 6.476508\nLu Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Lu\n0.776909 0.581270 0.440704 Mo\n0.440704 0.776909 0.581270 Mo\n0.581270 0.440704 0.776909 Mo\n0.223091 0.418730 0.559296 Mo\n0.559296 0.223091 0.418730 Mo\n0.418730 0.559296 0.223091 Mo\n0.765099 0.765099 0.765099 S\n0.234901 0.234901 0.234901 S\n0.248324 0.632778 0.872406 S\n0.872406 0.248324 0.632778 S\n0.632778 0.872406 0.248324 S\n0.751676 0.367222 0.127594 S\n0.127594 0.751676 0.367222 S\n0.367222 0.127594 0.751676 S\n",
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"elements": [
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"spacegroup": 148
},
{
"id": "mp-865448",
"created_at": "2022-09-04T14:46:31.577857Z",
"structure_string": "Ti1 Ga1 Ru2\n1.0\n0.000000 3.055376 3.055376\n3.055376 0.000000 3.055376\n3.055376 3.055376 0.000000\nTi Ga Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
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"density": 9.306974001125747,
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"formula_full": "Ti1 Ga1 Ru2",
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},
{
"id": "mp-773039",
"created_at": "2022-09-04T14:39:32.622675Z",
"structure_string": "Li4 Ti12 Zn6 O32\n1.0\n8.462516 0.000000 0.000000\n0.000000 8.456113 0.000000\n0.000000 0.065525 8.461846\nLi Ti Zn O\n4 12 6 32\ndirect\n0.504428 0.746980 0.498011 Li\n0.375429 0.625654 0.874580 Li\n0.875429 0.374346 0.125420 Li\n0.004428 0.253020 0.501989 Li\n0.866199 0.131118 0.865633 Ti\n0.115487 0.123030 0.141044 Ti\n0.372843 0.111284 0.387613 Ti\n0.872843 0.888716 0.612387 Ti\n0.615487 0.876970 0.858956 Ti\n0.366199 0.868882 0.134367 Ti\n0.137916 0.634891 0.618169 Ti\n0.880736 0.624919 0.370968 Ti\n0.625106 0.619130 0.123629 Ti\n0.125106 0.380870 0.876371 Ti\n0.380736 0.375081 0.629032 Ti\n0.637916 0.365109 0.381831 Ti\n0.499041 0.247795 0.003845 Zn\n0.244924 0.001411 0.753790 Zn\n0.744924 0.998589 0.246210 Zn\n0.999041 0.752205 0.996155 Zn\n0.751253 0.505521 0.747990 Zn\n0.251253 0.494479 0.252010 Zn\n0.606151 0.146317 0.359921 O\n0.361778 0.142102 0.607400 O\n0.110023 0.140716 0.887599 O\n0.145541 0.137290 0.354103 O\n0.893699 0.121784 0.110980 O\n0.361145 0.110530 0.136285 O\n0.645053 0.108403 0.887306 O\n0.887049 0.105517 0.643216 O\n0.387049 0.894483 0.356784 O\n0.145053 0.891597 0.112694 O\n0.861145 0.889470 0.863715 O\n0.393699 0.878216 0.889020 O\n0.645541 0.862710 0.645897 O\n0.610023 0.859284 0.112401 O\n0.861778 0.857898 0.392600 O\n0.106151 0.853683 0.640079 O\n0.388352 0.641812 0.127021 O\n0.628668 0.640201 0.894911 O\n0.888763 0.637172 0.609198 O\n0.861876 0.628458 0.142248 O\n0.105440 0.611737 0.390841 O\n0.640690 0.609313 0.356823 O\n0.355603 0.609195 0.622988 O\n0.121824 0.605807 0.861715 O\n0.621824 0.394193 0.138285 O\n0.855603 0.390805 0.377012 O\n0.140690 0.390687 0.643177 O\n0.605440 0.388263 0.609159 O\n0.361876 0.371542 0.857752 O\n0.388763 0.362828 0.390802 O\n0.128668 0.359799 0.105089 O\n0.888352 0.358188 0.872979 O\n",
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"elements": [
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],
"chemical_system": "Li-O-Ti-Zn",
"density": 4.131544833054987,
"density_atomic": 0.08917813013976401,
"volume": 605.5296283446261,
"volume_molar": 6.75293454859597,
"formula_full": "Li4 Ti12 Zn6 O32",
"formula_reduced": "Li2Ti6Zn3O16",
"formula_anonymous": "A2B3C6D16",
"energy": -431.37108187,
"energy_per_atom": -7.988353367962963,
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"updated_at": "2021-11-28T01:34:28.576000Z",
"spacegroup": 4
},
{
"id": "mp-1307869",
"created_at": "2022-09-04T14:46:14.758104Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n6.048933 0.006816 0.048394\n-3.018518 5.238110 -0.054122\n-2.946941 -1.807307 9.871392\nMg Mn O\n4 8 16\ndirect\n0.993437 0.518402 0.500914 Mg\n0.983873 0.005987 0.000343 Mg\n0.376034 0.437210 0.813060 Mg\n0.372970 0.939701 0.312398 Mg\n0.377139 0.935486 0.812057 Mn\n0.372464 0.438065 0.313231 Mn\n0.381216 0.192581 0.562482 Mn\n0.368806 0.681558 0.061553 Mn\n0.877045 0.437052 0.812457 Mn\n0.874693 0.939025 0.312829 Mn\n0.766772 0.866774 0.624038 Mn\n0.755358 0.360221 0.123828 Mn\n0.661566 0.099877 0.698124 O\n0.595529 0.537986 0.197286 O\n0.089738 0.777940 0.928340 O\n0.147719 0.339670 0.429016 O\n0.182430 0.074209 0.691230 O\n0.169197 0.569339 0.194242 O\n0.621520 0.297891 0.915673 O\n0.612736 0.795277 0.413530 O\n0.628135 0.521321 0.695658 O\n0.615230 0.013256 0.190575 O\n0.122699 0.345801 0.931281 O\n0.130438 0.858237 0.434834 O\n0.130259 0.574225 0.706957 O\n0.130150 0.079757 0.206894 O\n0.578759 0.802402 0.935061 O\n0.584090 0.310746 0.432110 O\n",
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"O"
],
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"density": 4.200193643572901,
"density_atomic": 0.08934315866512227,
"volume": 313.39836668356594,
"volume_molar": 6.740460993294745,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
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},
{
"id": "mp-1235940",
"created_at": "2022-09-04T14:47:07.781468Z",
"structure_string": "Li1 Lu2 W2 Cl2 O8\n1.0\n-5.848244 -0.085356 1.297419\n-1.862973 -6.063442 1.857667\n0.105250 -0.020407 7.160344\nLi Lu W Cl O\n1 2 2 2 8\ndirect\n0.253097 0.751141 0.059668 Li\n0.258424 0.219711 0.857573 Lu\n0.744213 0.772998 0.146462 Lu\n0.386856 0.323118 0.279650 W\n0.630455 0.648891 0.723792 W\n0.003229 0.034976 0.220313 Cl\n0.994873 0.962513 0.796710 Cl\n0.353366 0.251239 0.547685 O\n0.656081 0.754833 0.462298 O\n0.430930 0.483812 0.792612 O\n0.541134 0.550338 0.189829 O\n0.918857 0.479563 0.801752 O\n0.093977 0.526253 0.181068 O\n0.479904 0.120436 0.113714 O\n0.515022 0.870177 0.863910 O\n",
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],
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"density": 6.051211498091678,
"density_atomic": 0.05919270576552283,
"volume": 253.40960184213856,
"volume_molar": 10.173788614859426,
"formula_full": "Li1 Lu2 W2 Cl2 O8",
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"updated_at": "2021-11-28T01:37:55.842000Z",
"spacegroup": 1
}
]
}