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{
"id": "mp-755994",
"created_at": "2022-09-04T14:48:28.129684Z",
"structure_string": "Li2 Co2 Si4 O12\n1.0\n3.653932 3.702390 0.000000\n-3.653932 3.702390 0.000000\n0.000000 3.550283 9.783482\nLi Co Si O\n2 2 4 12\ndirect\n0.105165 0.901324 0.670643 Li\n0.901324 0.105165 0.170643 Li\n0.722667 0.985914 0.495650 Co\n0.985914 0.722667 0.995650 Co\n0.408236 0.753019 0.166036 Si\n0.307276 0.163342 0.338271 Si\n0.163342 0.307276 0.838271 Si\n0.753019 0.408236 0.666036 Si\n0.114596 0.796330 0.136174 O\n0.047236 0.368321 0.988620 O\n0.135620 0.994474 0.840104 O\n0.630785 0.766728 0.024792 O\n0.486055 0.995840 0.231617 O\n0.368321 0.047236 0.488620 O\n0.417923 0.471773 0.276997 O\n0.471773 0.417923 0.776997 O\n0.766728 0.630785 0.524792 O\n0.796330 0.114596 0.636174 O\n0.994474 0.135620 0.340104 O\n0.995840 0.486055 0.731617 O\n",
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},
{
"id": "mp-752645",
"created_at": "2022-09-04T14:48:28.133468Z",
"structure_string": "Al4 Cu2 O8\n1.0\n-2.793728 2.838603 4.246854\n2.793728 -2.838603 4.246854\n2.793728 2.838603 -4.246854\nAl Cu O\n4 2 8\ndirect\n0.612171 0.862171 0.750000 Al\n0.387829 0.137829 0.250000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.772595 0.269184 0.503411 O\n0.265773 0.269184 0.996589 O\n0.734227 0.730816 0.003411 O\n0.266533 0.282436 0.515903 O\n0.266533 0.750630 0.984097 O\n0.227405 0.730816 0.496589 O\n0.733467 0.249370 0.015903 O\n0.733467 0.717564 0.484097 O\n",
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"elements": [
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"volume": 134.71504489128992,
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"formula_full": "Al4 Cu2 O8",
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"updated_at": "2021-11-28T01:39:20.773000Z",
"spacegroup": 74
},
{
"id": "mp-1213563",
"created_at": "2022-09-04T14:48:28.135355Z",
"structure_string": "Mn8 C40 O64\n1.0\n8.921514 0.000000 0.000000\n0.000000 11.703870 0.000000\n0.000000 0.000000 16.917072\nMn C O\n8 40 64\ndirect\n0.044171 0.623546 0.800713 Mn\n0.955829 0.376454 0.199287 Mn\n0.455829 0.123546 0.199287 Mn\n0.955829 0.876454 0.300713 Mn\n0.544171 0.876454 0.800713 Mn\n0.044171 0.123546 0.699287 Mn\n0.544171 0.376454 0.699287 Mn\n0.455829 0.623546 0.300713 Mn\n0.317181 0.623240 0.558418 C\n0.682819 0.376760 0.441582 C\n0.182819 0.123240 0.441582 C\n0.682819 0.876760 0.058418 C\n0.817181 0.876760 0.558418 C\n0.317181 0.123240 0.941582 C\n0.817181 0.376760 0.941582 C\n0.182819 0.623240 0.058418 C\n0.322530 0.626421 0.002183 C\n0.677470 0.373579 0.997817 C\n0.177470 0.126421 0.997817 C\n0.677470 0.873579 0.502183 C\n0.822530 0.873579 0.002183 C\n0.322530 0.126421 0.497817 C\n0.822530 0.373579 0.497817 C\n0.177470 0.626421 0.502183 C\n0.038588 0.620121 0.555734 C\n0.961412 0.379879 0.444266 C\n0.461412 0.120121 0.444266 C\n0.961412 0.879879 0.055734 C\n0.538588 0.879879 0.555734 C\n0.038588 0.120121 0.944266 C\n0.538588 0.379879 0.944266 C\n0.461412 0.620121 0.055734 C\n0.254132 0.627141 0.642351 C\n0.745868 0.372859 0.357649 C\n0.245868 0.127141 0.357649 C\n0.745868 0.872859 0.142351 C\n0.754132 0.872859 0.642351 C\n0.254132 0.127141 0.857649 C\n0.754132 0.372859 0.857649 C\n0.245868 0.627141 0.142351 C\n0.092769 0.621449 0.635781 C\n0.907231 0.378551 0.364219 C\n0.407231 0.121449 0.364219 C\n0.907231 0.878551 0.135781 C\n0.592769 0.878551 0.635781 C\n0.092769 0.121449 0.864219 C\n0.592769 0.378551 0.864219 C\n0.407231 0.621449 0.135781 C\n0.129276 0.739417 0.818787 O\n0.870724 0.260583 0.181213 O\n0.370724 0.239417 0.181213 O\n0.870724 0.760583 0.318787 O\n0.629276 0.760583 0.818787 O\n0.129276 0.239417 0.681213 O\n0.629276 0.260583 0.681213 O\n0.370724 0.739417 0.318787 O\n0.318177 0.634150 0.931532 O\n0.681823 0.365850 0.068468 O\n0.181823 0.134150 0.068468 O\n0.681823 0.865850 0.431532 O\n0.818177 0.865850 0.931532 O\n0.318177 0.134150 0.568468 O\n0.818177 0.365850 0.568468 O\n0.181823 0.634150 0.431532 O\n0.446135 0.619619 0.537328 O\n0.553865 0.380381 0.462672 O\n0.053865 0.119619 0.462672 O\n0.553865 0.880381 0.037328 O\n0.946135 0.880381 0.537328 O\n0.446135 0.119619 0.962672 O\n0.946135 0.380381 0.962672 O\n0.053865 0.619619 0.037328 O\n0.145363 0.016164 0.678745 O\n0.854637 0.983836 0.321255 O\n0.354637 0.516164 0.321255 O\n0.854637 0.483836 0.178745 O\n0.645363 0.483836 0.678745 O\n0.145363 0.516164 0.821255 O\n0.645363 0.983836 0.821255 O\n0.354637 0.016164 0.178745 O\n0.391719 0.881462 0.849031 O\n0.608281 0.118538 0.150969 O\n0.108281 0.381462 0.150969 O\n0.608281 0.618538 0.349031 O\n0.891719 0.618538 0.849031 O\n0.391719 0.381462 0.650969 O\n0.891719 0.118538 0.650969 O\n0.108281 0.881462 0.349031 O\n0.410477 0.882890 0.528988 O\n0.589523 0.117110 0.471012 O\n0.089523 0.382890 0.471012 O\n0.589523 0.617110 0.028988 O\n0.910477 0.617110 0.528988 O\n0.410477 0.382890 0.971012 O\n0.910477 0.117110 0.971012 O\n0.089523 0.882890 0.028988 O\n0.498785 0.881424 0.695231 O\n0.501215 0.118576 0.304769 O\n0.001215 0.381424 0.304769 O\n0.501215 0.618576 0.195231 O\n0.998785 0.618576 0.695231 O\n0.498785 0.381424 0.804769 O\n0.998785 0.118576 0.804769 O\n0.001215 0.881424 0.195231 O\n0.334049 0.633696 0.701335 O\n0.665951 0.366304 0.298665 O\n0.165951 0.133696 0.298665 O\n0.665951 0.866304 0.201335 O\n0.834049 0.866304 0.701335 O\n0.334049 0.133696 0.798665 O\n0.834049 0.366304 0.798665 O\n0.165951 0.633696 0.201335 O\n",
"nsites": 112,
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"elements": [
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"C",
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],
"chemical_system": "C-Mn-O",
"density": 1.8273781154842454,
"density_atomic": 0.06340518505151269,
"volume": 1766.4170510504323,
"volume_molar": 9.497867966330187,
"formula_full": "Mn8 C40 O64",
"formula_reduced": "MnC5O8",
"formula_anonymous": "AB5C8",
"energy": -847.22669865,
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"updated_at": "2021-11-28T01:39:27.906000Z",
"spacegroup": 61
},
{
"id": "mp-766015",
"created_at": "2022-09-04T14:48:28.137113Z",
"structure_string": "Sb12 O12 F12\n1.0\n10.776466 0.000000 0.000000\n0.000000 7.060033 0.000000\n0.000000 2.456918 9.047422\nSb O F\n12 12 12\ndirect\n0.527829 0.253331 0.097878 Sb\n0.219376 0.973663 0.044771 Sb\n0.167305 0.454651 0.220112 Sb\n0.667305 0.545349 0.279888 Sb\n0.719376 0.026337 0.455229 Sb\n0.027829 0.746669 0.402122 Sb\n0.972171 0.253331 0.597878 Sb\n0.280624 0.973663 0.544771 Sb\n0.332695 0.454651 0.720112 Sb\n0.832695 0.545349 0.779888 Sb\n0.780624 0.026337 0.955229 Sb\n0.472171 0.746669 0.902122 Sb\n0.560424 0.539425 0.101984 O\n0.327957 0.750347 0.032711 O\n0.640835 0.246389 0.288940 O\n0.140835 0.753611 0.211060 O\n0.827957 0.249653 0.467289 O\n0.060424 0.460575 0.398016 O\n0.939576 0.539425 0.601984 O\n0.172043 0.750347 0.532711 O\n0.859165 0.246389 0.788940 O\n0.359165 0.753611 0.711060 O\n0.672043 0.249653 0.967289 O\n0.439576 0.460575 0.898016 O\n0.900347 0.073382 0.100777 F\n0.821351 0.571268 0.163849 F\n0.655463 0.874471 0.163243 F\n0.155463 0.125529 0.336757 F\n0.321351 0.428732 0.336151 F\n0.400347 0.926618 0.399223 F\n0.599653 0.073382 0.600777 F\n0.678649 0.571268 0.663849 F\n0.844537 0.874471 0.663243 F\n0.344537 0.125529 0.836757 F\n0.178649 0.428732 0.836151 F\n0.099653 0.926618 0.899223 F\n",
"nsites": 36,
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"elements": [
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],
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"density": 4.537864987728127,
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"volume": 688.3478206035769,
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"formula_full": "Sb12 O12 F12",
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"spacegroup": 14
},
{
"id": "mp-26080",
"created_at": "2022-09-04T14:48:28.145206Z",
"structure_string": "Li4 Cr8 P12 O48\n1.0\n8.544510 0.000000 0.000000\n0.000000 8.642565 0.000000\n0.000000 0.000000 12.045104\nLi Cr P O\n4 8 12 48\ndirect\n0.536760 0.724089 0.182188 Li\n0.036760 0.775911 0.682188 Li\n0.963240 0.224089 0.182188 Li\n0.463240 0.275911 0.682188 Li\n0.003020 0.031565 0.383905 Cr\n0.503020 0.468435 0.883905 Cr\n0.496980 0.531565 0.383905 Cr\n0.006421 0.542424 0.118846 Cr\n0.493579 0.042424 0.118846 Cr\n0.993579 0.457576 0.618846 Cr\n0.506421 0.957576 0.618846 Cr\n0.996980 0.968435 0.883905 Cr\n0.644630 0.105473 0.855387 P\n0.147362 0.105228 0.645539 P\n0.855370 0.605473 0.855387 P\n0.647362 0.394772 0.145539 P\n0.213865 0.252540 0.998999 P\n0.852638 0.894772 0.145539 P\n0.355370 0.894527 0.355387 P\n0.713865 0.247460 0.498999 P\n0.786135 0.747460 0.498999 P\n0.144630 0.394527 0.355387 P\n0.286135 0.752540 0.998999 P\n0.352638 0.605228 0.645539 P\n0.405139 0.560838 0.528411 O\n0.078827 0.514893 0.272244 O\n0.329055 0.095923 0.658481 O\n0.896420 0.840198 0.418637 O\n0.094893 0.433935 0.472948 O\n0.824623 0.093028 0.841002 O\n0.094861 0.060838 0.528411 O\n0.401653 0.840497 0.078156 O\n0.594861 0.439162 0.028411 O\n0.191142 0.860038 0.927249 O\n0.905107 0.566065 0.972948 O\n0.312194 0.144814 0.074619 O\n0.415584 0.732012 0.322604 O\n0.691142 0.639962 0.427249 O\n0.903810 0.726637 0.174749 O\n0.594893 0.066065 0.972948 O\n0.084416 0.232012 0.322604 O\n0.603580 0.340198 0.418637 O\n0.812194 0.355186 0.574619 O\n0.921173 0.485107 0.772244 O\n0.096190 0.273363 0.674749 O\n0.098347 0.340497 0.078156 O\n0.598347 0.159503 0.578156 O\n0.927608 0.013461 0.226430 O\n0.584416 0.267988 0.822604 O\n0.403810 0.773363 0.674749 O\n0.829055 0.404077 0.158481 O\n0.170945 0.595923 0.658481 O\n0.072392 0.986539 0.726430 O\n0.578827 0.985107 0.772244 O\n0.901653 0.659503 0.578156 O\n0.905139 0.939162 0.028411 O\n0.670945 0.904077 0.158481 O\n0.596190 0.226637 0.174749 O\n0.915584 0.767988 0.822604 O\n0.421173 0.014893 0.272244 O\n0.687806 0.855186 0.574619 O\n0.427608 0.486539 0.726430 O\n0.808858 0.139962 0.427249 O\n0.405107 0.933935 0.472948 O\n0.324623 0.406972 0.341002 O\n0.103580 0.159802 0.918637 O\n0.175377 0.906972 0.341002 O\n0.675377 0.593028 0.841002 O\n0.187806 0.644814 0.074619 O\n0.308858 0.360038 0.927249 O\n0.572392 0.513461 0.226430 O\n0.396420 0.659802 0.918637 O\n",
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"volume": 889.488568590106,
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"formula_full": "Li4 Cr8 P12 O48",
"formula_reduced": "LiCr2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -563.60606073,
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"spacegroup": 33
},
{
"id": "mp-779361",
"created_at": "2022-09-04T14:48:28.145476Z",
"structure_string": "Li24 Ti11 Cr1 O36\n1.0\n5.104924 0.000000 0.000000\n-0.882189 10.649952 0.000000\n-1.644742 -5.145170 12.044953\nLi Ti Cr O\n24 11 1 36\ndirect\n0.784213 0.058427 0.058867 Li\n0.665086 0.333321 0.082963 Li\n0.884988 0.274769 0.274731 Li\n0.333040 0.166420 0.165765 Li\n0.556337 0.607506 0.107681 Li\n0.000029 0.000013 0.250021 Li\n0.000966 0.499139 0.999833 Li\n0.777872 0.059288 0.558826 Li\n0.446983 0.391918 0.392127 Li\n0.666715 0.333377 0.583423 Li\n0.666751 0.833223 0.333271 Li\n0.110998 0.725891 0.225419 Li\n0.890306 0.273876 0.775089 Li\n0.333705 0.166578 0.666205 Li\n0.333231 0.666270 0.416392 Li\n0.552398 0.608184 0.607574 Li\n0.000009 0.499946 0.499962 Li\n0.222060 0.940787 0.441215 Li\n0.440750 0.392832 0.892695 Li\n0.667224 0.833033 0.833289 Li\n0.114267 0.725199 0.725783 Li\n0.333308 0.666765 0.916707 Li\n0.999768 0.001003 0.751253 Li\n0.216705 0.942797 0.941070 Li\n0.889351 0.778045 0.028105 Ti\n0.555728 0.111439 0.361338 Ti\n0.780431 0.553816 0.305256 Ti\n0.226475 0.446459 0.192753 Ti\n0.444006 0.888259 0.138063 Ti\n0.110545 0.221600 0.471567 Ti\n0.889807 0.778286 0.528516 Ti\n0.554842 0.109331 0.863165 Ti\n0.777247 0.554731 0.805080 Ti\n0.222583 0.444880 0.694859 Ti\n0.444878 0.889237 0.638392 Ti\n0.106363 0.223277 0.972420 Cr\n0.424499 0.141681 0.002763 O\n0.642982 0.076883 0.211371 O\n0.904384 0.527205 0.163958 O\n0.313472 0.411571 0.045577 O\n0.880787 0.043454 0.406492 O\n0.023972 0.254268 0.117966 O\n0.547468 0.376338 0.239766 O\n0.785527 0.289915 0.426797 O\n0.762031 0.805638 0.168941 O\n0.237740 0.194199 0.330865 O\n0.214413 0.710194 0.073179 O\n0.451673 0.622788 0.259557 O\n0.428483 0.139007 0.502189 O\n0.976129 0.743137 0.378041 O\n0.119033 0.956556 0.093451 O\n0.690310 0.589984 0.455218 O\n0.093766 0.471318 0.334651 O\n0.640381 0.077599 0.712028 O\n0.357196 0.923263 0.288481 O\n0.904798 0.527466 0.664378 O\n0.309537 0.410026 0.544781 O\n0.877030 0.042491 0.905955 O\n0.023950 0.256451 0.621908 O\n0.571235 0.861182 0.497824 O\n0.547440 0.376635 0.740217 O\n0.796166 0.290140 0.928602 O\n0.761744 0.805908 0.668941 O\n0.236754 0.195087 0.833716 O\n0.214381 0.710256 0.573311 O\n0.452265 0.623155 0.760053 O\n0.976077 0.743250 0.878103 O\n0.118930 0.956653 0.593584 O\n0.690560 0.589838 0.955194 O\n0.095337 0.472379 0.835599 O\n0.357927 0.923068 0.789075 O\n0.571661 0.861099 0.997791 O\n",
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