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{
"id": "mp-862857",
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"structure_string": "Pa2 S6\n1.0\n2.882819 -4.993190 0.000000\n2.882819 4.993190 0.000000\n0.000000 0.000000 5.003316\nPa S\n2 6\ndirect\n0.666667 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n0.824016 0.175984 0.750000 S\n0.351968 0.175984 0.750000 S\n0.824016 0.648032 0.750000 S\n0.175984 0.824016 0.250000 S\n0.648032 0.824016 0.250000 S\n0.175984 0.351968 0.250000 S\n",
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{
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"structure_string": "Na2 H6 Se4 O12\n1.0\n4.887412 0.000000 0.000000\n0.000000 5.840450 0.000000\n0.000000 5.577812 10.502625\nNa H Se O\n2 6 4 12\ndirect\n0.753013 0.993660 0.499849 Na\n0.246987 0.993660 0.999849 Na\n0.249805 0.741824 0.672868 H\n0.750195 0.741824 0.172868 H\n0.222331 0.272280 0.331191 H\n0.777669 0.272280 0.831191 H\n0.719713 0.470455 0.513301 H\n0.280287 0.470455 0.013301 H\n0.359866 0.336041 0.672151 Se\n0.640134 0.336041 0.172151 Se\n0.132849 0.668662 0.330575 Se\n0.867151 0.668662 0.830575 Se\n0.058000 0.666996 0.949629 O\n0.942000 0.666996 0.449629 O\n0.432279 0.327545 0.049780 O\n0.567721 0.327545 0.549780 O\n0.552334 0.648717 0.146766 O\n0.447666 0.648717 0.646766 O\n0.952704 0.346813 0.853545 O\n0.047296 0.346813 0.353545 O\n0.536113 0.144116 0.806471 O\n0.463887 0.144116 0.306471 O\n0.945548 0.849990 0.191872 O\n0.054452 0.849990 0.691872 O\n",
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"formula_full": "Na2 H6 Se4 O12",
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"spacegroup": 7
},
{
"id": "mp-1220811",
"created_at": "2022-09-04T14:44:25.740678Z",
"structure_string": "Na2 Zr2 Nb2 P6 O24\n1.0\n7.988607 -4.464329 0.000000\n7.988607 4.464329 0.000000\n5.493775 0.000000 7.318914\nNa Zr Nb P O\n2 2 2 6 24\ndirect\n0.498003 0.498003 0.498003 Na\n0.998003 0.998003 0.998003 Na\n0.643555 0.643555 0.643555 Zr\n0.143555 0.143555 0.143555 Zr\n0.355159 0.355159 0.355159 Nb\n0.855159 0.855159 0.855159 Nb\n0.961940 0.540377 0.247809 P\n0.247809 0.961940 0.540377 P\n0.540377 0.247809 0.961940 P\n0.747809 0.040377 0.461940 P\n0.461940 0.747809 0.040377 P\n0.040377 0.461940 0.747809 P\n0.219812 0.440213 0.581102 O\n0.581102 0.219812 0.440213 O\n0.440213 0.581102 0.219812 O\n0.081102 0.940213 0.719812 O\n0.719812 0.081102 0.940213 O\n0.940213 0.719812 0.081102 O\n0.782738 0.561440 0.412735 O\n0.412735 0.782738 0.561440 O\n0.561440 0.412735 0.782738 O\n0.912735 0.061440 0.282738 O\n0.282738 0.912735 0.061440 O\n0.061440 0.282738 0.912735 O\n0.122570 0.508266 0.289372 O\n0.289372 0.122570 0.508266 O\n0.508266 0.289372 0.122570 O\n0.789372 0.008266 0.622570 O\n0.622570 0.789372 0.008266 O\n0.008266 0.622570 0.789372 O\n0.878596 0.498205 0.708108 O\n0.708108 0.878596 0.498205 O\n0.498205 0.708108 0.878596 O\n0.208108 0.998205 0.378596 O\n0.378596 0.208108 0.998205 O\n0.998205 0.378596 0.208108 O\n",
"nsites": 36,
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"elements": [
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"volume": 522.0401296234297,
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"formula_full": "Na2 Zr2 Nb2 P6 O24",
"formula_reduced": "NaZrNb(PO4)3",
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"updated_at": "2021-11-28T01:36:38.560000Z",
"spacegroup": 161
},
{
"id": "mp-1073130",
"created_at": "2022-09-04T14:44:18.688684Z",
"structure_string": "Mg8 Si12\n1.0\n6.688976 1.013060 0.618198\n2.278229 4.132723 2.695519\n-2.476881 -0.986800 13.875794\nMg Si\n8 12\ndirect\n0.994039 0.075313 0.243033 Mg\n0.057600 0.235208 0.777983 Mg\n0.029445 0.888129 0.015137 Mg\n0.855242 0.573029 0.956381 Mg\n0.534683 0.833731 0.731284 Mg\n0.447956 0.375631 0.246741 Mg\n0.619106 0.597804 0.542895 Mg\n0.465028 0.258001 0.487301 Mg\n0.553834 0.427673 0.031817 Si\n0.369353 0.031645 0.980855 Si\n0.737348 0.801888 0.139544 Si\n0.324833 0.532676 0.858612 Si\n0.927539 0.890437 0.693458 Si\n0.050636 0.472162 0.328542 Si\n0.132391 0.090841 0.562531 Si\n0.908580 0.756441 0.442178 Si\n0.239192 0.529542 0.627780 Si\n0.796127 0.321619 0.395703 Si\n0.310011 0.095232 0.144290 Si\n0.647041 0.212813 0.793855 Si\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.4012857075731233,
"density_atomic": 0.05441883597813941,
"volume": 367.519805238653,
"volume_molar": 11.066279996174767,
"formula_full": "Mg8 Si12",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -72.98873513,
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"updated_at": "2021-11-28T01:36:35.186000Z",
"spacegroup": 1
},
{
"id": "mp-769411",
"created_at": "2022-09-04T14:44:18.712332Z",
"structure_string": "Li24 B12 Sb4 O36\n1.0\n16.713763 0.000000 0.000000\n0.000000 6.777507 0.000000\n0.000000 1.890985 7.042876\nLi B Sb O\n24 12 4 36\ndirect\n0.003051 0.322831 0.071032 Li\n0.450621 0.415027 0.144622 Li\n0.496949 0.822831 0.071032 Li\n0.537245 0.055734 0.302362 Li\n0.049379 0.915027 0.144622 Li\n0.292551 0.366700 0.288288 Li\n0.962755 0.555734 0.302362 Li\n0.704137 0.049713 0.427609 Li\n0.031100 0.169245 0.455699 Li\n0.207449 0.866700 0.288288 Li\n0.795863 0.549713 0.427609 Li\n0.468900 0.669245 0.455699 Li\n0.531100 0.330755 0.544301 Li\n0.204137 0.450287 0.572391 Li\n0.792551 0.133300 0.711712 Li\n0.968900 0.830755 0.544301 Li\n0.295863 0.950287 0.572391 Li\n0.037245 0.444266 0.697638 Li\n0.707449 0.633300 0.711712 Li\n0.950621 0.084973 0.855378 Li\n0.462755 0.944266 0.697638 Li\n0.503051 0.177169 0.928968 Li\n0.549379 0.584973 0.855378 Li\n0.996949 0.677169 0.928968 Li\n0.634109 0.351591 0.082203 B\n0.865891 0.851591 0.082203 B\n0.119359 0.499247 0.292034 B\n0.886689 0.183939 0.441527 B\n0.380641 0.999247 0.292034 B\n0.613311 0.683939 0.441527 B\n0.386689 0.316061 0.558473 B\n0.619359 0.000753 0.707966 B\n0.113311 0.816061 0.558473 B\n0.880641 0.500753 0.707966 B\n0.134109 0.148409 0.917797 B\n0.365891 0.648409 0.917797 B\n0.814701 0.327166 0.073500 Sb\n0.685299 0.827166 0.073500 Sb\n0.314701 0.172834 0.926500 Sb\n0.185299 0.672834 0.926500 Sb\n0.335641 0.449963 0.006607 O\n0.429460 0.040177 0.130239 O\n0.552851 0.324872 0.085677 O\n0.687105 0.193820 0.146629 O\n0.164359 0.949963 0.006607 O\n0.070540 0.540177 0.130239 O\n0.299963 0.058918 0.263958 O\n0.947149 0.824872 0.085677 O\n0.812895 0.693820 0.146629 O\n0.933307 0.263779 0.278538 O\n0.200037 0.558918 0.263958 O\n0.566693 0.763779 0.278538 O\n0.804736 0.218273 0.425949 O\n0.424253 0.423829 0.395176 O\n0.589498 0.090302 0.531148 O\n0.089498 0.409698 0.468852 O\n0.695264 0.718273 0.425949 O\n0.924253 0.076171 0.604824 O\n0.075747 0.923830 0.395176 O\n0.304736 0.281727 0.574051 O\n0.910502 0.590302 0.531148 O\n0.410502 0.909698 0.468852 O\n0.575747 0.576171 0.604824 O\n0.195264 0.781727 0.574051 O\n0.433307 0.236221 0.721462 O\n0.799963 0.441082 0.736042 O\n0.066693 0.736221 0.721462 O\n0.187105 0.306180 0.853371 O\n0.052851 0.175128 0.914323 O\n0.700037 0.941082 0.736042 O\n0.929460 0.459823 0.869761 O\n0.835641 0.050037 0.993393 O\n0.312895 0.806180 0.853371 O\n0.447149 0.675128 0.914323 O\n0.570540 0.959823 0.869761 O\n0.664359 0.550037 0.993393 O\n",
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"volume": 797.8004124401567,
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"formula_full": "Li24 B12 Sb4 O36",
"formula_reduced": "Li6B3SbO9",
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"energy": -508.7118159600001,
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"spacegroup": 14
},
{
"id": "mp-1208483",
"created_at": "2022-09-04T14:44:26.571608Z",
"structure_string": "Sr8 Al2\n1.0\n-6.519113 -6.519113 0.000000\n-6.519113 0.000000 -6.519113\n0.000000 -6.519113 -6.519113\nSr Al\n8 2\ndirect\n0.612967 0.612967 0.612967 Sr\n0.161098 0.612967 0.612967 Sr\n0.612967 0.161098 0.612967 Sr\n0.588902 0.137033 0.137033 Sr\n0.137033 0.137033 0.137033 Sr\n0.612967 0.612967 0.161098 Sr\n0.137033 0.588902 0.137033 Sr\n0.137033 0.137033 0.588902 Sr\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Al\n",
"nsites": 10,
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"volume": 554.1094064282075,
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"formula_full": "Sr8 Al2",
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},
{
"id": "mp-1176285",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.459462 7.647828 0.000000\n-1.459462 7.647828 0.000000\n0.000000 0.525178 12.891685\nLi Mn Co O\n9 2 5 16\ndirect\n0.561810 0.561810 0.810928 Li\n0.438190 0.438190 0.189072 Li\n0.318437 0.318437 0.559195 Li\n0.187382 0.187382 0.937740 Li\n0.063440 0.063440 0.321215 Li\n0.936560 0.936560 0.678785 Li\n0.812618 0.812618 0.062260 Li\n0.681563 0.681563 0.440805 Li\n0.500000 0.500000 0.500000 Li\n0.121060 0.121060 0.618826 Mn\n0.878940 0.878940 0.381174 Mn\n0.000000 0.000000 0.000000 Co\n0.749600 0.749600 0.749217 Co\n0.625097 0.625097 0.125849 Co\n0.374903 0.374903 0.874151 Co\n0.250400 0.250400 0.250783 Co\n0.540930 0.540930 0.653998 O\n0.411998 0.411998 0.027166 O\n0.292209 0.292209 0.400404 O\n0.161053 0.161053 0.770990 O\n0.037958 0.037958 0.151846 O\n0.902047 0.902047 0.519219 O\n0.786050 0.786050 0.900497 O\n0.662551 0.662551 0.277965 O\n0.588002 0.588002 0.972834 O\n0.459070 0.459070 0.346002 O\n0.337449 0.337449 0.722035 O\n0.213950 0.213950 0.099503 O\n0.097953 0.097953 0.480781 O\n0.962042 0.962042 0.848154 O\n0.838947 0.838947 0.229010 O\n0.707791 0.707791 0.599596 O\n",
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],
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"volume": 287.78661088261265,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 12
},
{
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"created_at": "2022-09-04T14:44:25.744626Z",
"structure_string": "Y4 Tl4 S8 O36\n1.0\n0.000000 8.499010 0.000000\n9.335961 0.000000 -5.445269\n-8.955191 0.000000 -4.934818\nY Tl S O\n4 4 8 36\ndirect\n0.370735 0.971717 0.718095 Y\n0.629265 0.028283 0.281905 Y\n0.870735 0.528283 0.781905 Y\n0.129265 0.471717 0.218095 Y\n0.343730 0.679395 0.952057 Tl\n0.656270 0.320605 0.047943 Tl\n0.843730 0.820605 0.547943 Tl\n0.156270 0.179395 0.452057 Tl\n0.125957 0.311576 0.873678 S\n0.874043 0.688424 0.126322 S\n0.625957 0.188424 0.626322 S\n0.374043 0.811576 0.373678 S\n0.198316 0.610213 0.595863 S\n0.801684 0.389787 0.404137 S\n0.698316 0.889787 0.904137 S\n0.301684 0.110213 0.095863 S\n0.795636 0.022308 0.985809 O\n0.204364 0.977692 0.014191 O\n0.295636 0.477692 0.514191 O\n0.704364 0.522308 0.485809 O\n0.196534 0.169248 0.767789 O\n0.803466 0.830752 0.232211 O\n0.696534 0.330752 0.732211 O\n0.303466 0.669248 0.267789 O\n0.300923 0.741544 0.676413 O\n0.699077 0.258456 0.323587 O\n0.800923 0.758456 0.823587 O\n0.199077 0.241544 0.176413 O\n0.403592 0.122910 0.984289 O\n0.596408 0.877090 0.015711 O\n0.903592 0.377090 0.515711 O\n0.096408 0.622910 0.484289 O\n0.118194 0.932486 0.776671 O\n0.881806 0.067514 0.223329 O\n0.618194 0.567514 0.723329 O\n0.381806 0.432486 0.276671 O\n0.247949 0.415493 0.980194 O\n0.752051 0.584507 0.019806 O\n0.747949 0.084507 0.519806 O\n0.252051 0.915493 0.480194 O\n0.004693 0.306125 0.976201 O\n0.995307 0.693875 0.023799 O\n0.504693 0.193875 0.523799 O\n0.495307 0.806125 0.476201 O\n0.054913 0.366708 0.779726 O\n0.945087 0.633292 0.220274 O\n0.554913 0.133292 0.720274 O\n0.445087 0.866708 0.279726 O\n0.602922 0.895866 0.785761 O\n0.397078 0.104134 0.214239 O\n0.102922 0.604134 0.714239 O\n0.897078 0.395866 0.285761 O\n",
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{
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"structure_string": "Li3 Mn1 Cr3 O8\n1.0\n10.320917 -0.036967 -0.022411\n8.645654 5.636949 -0.022416\n13.806172 4.076344 2.490641\nLi Mn Cr O\n3 1 3 8\ndirect\n0.000002 0.500001 0.499998 Li\n0.500002 0.000002 0.499998 Li\n0.500002 0.500001 0.499998 Li\n0.000001 0.999991 0.000007 Mn\n0.000002 0.499997 0.000001 Cr\n0.499994 0.000002 0.000004 Cr\n0.499983 0.500005 0.000007 Cr\n0.999995 0.999991 0.259152 O\n0.999980 0.522518 0.246702 O\n0.522519 0.999978 0.246703 O\n0.000011 0.000009 0.740844 O\n0.477459 0.477456 0.291757 O\n0.000025 0.477486 0.753291 O\n0.477486 0.000024 0.753292 O\n0.522539 0.522540 0.708247 O\n",
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"formula_full": "Li3 Mn1 Cr3 O8",
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"structure_string": "Mn12 O10 F14\n1.0\n-5.126787 0.000000 0.000000\n-0.005659 -5.796404 0.000000\n0.491542 0.807519 14.443509\nMn O F\n12 10 14\ndirect\n0.970290 0.879754 0.005227 Mn\n0.481912 0.160889 0.168217 Mn\n0.983860 0.922365 0.330218 Mn\n0.534287 0.096152 0.498662 Mn\n0.026354 0.874296 0.666975 Mn\n0.463818 0.932080 0.831223 Mn\n0.981707 0.448460 0.168189 Mn\n0.438469 0.568180 0.010302 Mn\n0.544797 0.582063 0.660238 Mn\n0.049746 0.423261 0.507094 Mn\n0.518397 0.624747 0.324869 Mn\n0.026679 0.449488 0.825237 Mn\n0.682956 0.876218 0.402074 O\n0.256623 0.783914 0.928941 O\n0.717542 0.829363 0.736471 O\n0.137128 0.652402 0.081447 O\n0.824324 0.670623 0.256283 O\n0.874487 0.626423 0.592316 O\n0.239293 0.675194 0.739436 O\n0.369303 0.371151 0.571691 O\n0.315897 0.407842 0.238969 O\n0.650936 0.388229 0.098377 O\n0.311026 0.926325 0.252175 F\n0.645952 0.904844 0.085826 F\n0.342423 0.871900 0.582402 F\n0.745653 0.590116 0.929792 F\n0.212631 0.646943 0.404808 F\n0.283870 0.302619 0.917596 F\n0.721016 0.379078 0.428965 F\n0.691193 0.351254 0.752915 F\n0.173311 0.150174 0.420241 F\n0.128899 0.162322 0.089663 F\n0.175991 0.122675 0.748992 F\n0.874141 0.108388 0.582083 F\n0.772122 0.055048 0.913514 F\n0.832965 0.185223 0.248576 F\n",
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