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{
"id": "mp-1023164",
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"structure_string": "Ca1 Mg6 C1\n1.0\n3.017937 -9.280853 0.000000\n3.017937 9.280853 0.000000\n0.000000 0.000000 3.312636\nCa Mg C\n1 6 1\ndirect\n0.209932 0.790068 0.000000 Ca\n0.179759 0.365656 0.000000 Mg\n0.634344 0.820241 0.000000 Mg\n0.656326 0.343674 0.000000 Mg\n0.293325 0.211823 0.500000 Mg\n0.788177 0.706675 0.500000 Mg\n0.792987 0.207013 0.500000 Mg\n0.445149 0.554851 0.500000 C\n",
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{
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"structure_string": "Sb2 Br2 O2\n1.0\n3.835336 0.000000 0.000000\n0.000000 3.835336 0.000000\n0.000000 0.000000 8.770402\nSb Br O\n2 2 2\ndirect\n0.000000 0.500000 0.859768 Sb\n0.500000 0.000000 0.140232 Sb\n0.500000 0.000000 0.678768 Br\n0.000000 0.500000 0.321232 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"spacegroup": 129
},
{
"id": "mp-1188987",
"created_at": "2022-09-04T14:44:49.507465Z",
"structure_string": "Hf6 Co4 Si6\n1.0\n3.835010 0.000000 0.000000\n-1.917505 4.953851 0.000000\n0.000000 0.000000 12.751750\nHf Co Si\n6 4 6\ndirect\n0.075107 0.150213 0.382602 Hf\n0.924893 0.849787 0.617398 Hf\n0.075107 0.150213 0.117398 Hf\n0.924893 0.849787 0.882602 Hf\n0.364906 0.729811 0.250000 Hf\n0.635094 0.270189 0.750000 Hf\n0.217945 0.435891 0.917380 Co\n0.782055 0.564109 0.082620 Co\n0.217945 0.435891 0.582620 Co\n0.782055 0.564109 0.417380 Co\n0.388948 0.777895 0.459101 Si\n0.611052 0.222105 0.540899 Si\n0.388948 0.777895 0.040899 Si\n0.611052 0.222105 0.959101 Si\n0.664776 0.329552 0.250000 Si\n0.335224 0.670448 0.750000 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-Hf-Si",
"density": 10.111523242306466,
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"volume": 242.25861519396867,
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"formula_full": "Hf6 Co4 Si6",
"formula_reduced": "Hf3Co2Si3",
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"energy": -133.83786453000002,
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},
{
"id": "mp-1192219",
"created_at": "2022-09-04T14:44:49.596627Z",
"structure_string": "Gd6 Al2 Zn2 S14\n1.0\n4.882474 -8.456692 0.000000\n4.882474 8.456692 0.000000\n0.000000 0.000000 6.209644\nGd Al Zn S\n6 2 2 14\ndirect\n0.767662 0.144731 0.234420 Gd\n0.377069 0.232338 0.234420 Gd\n0.855269 0.622931 0.234420 Gd\n0.232338 0.855269 0.734420 Gd\n0.622931 0.767662 0.734420 Gd\n0.144731 0.377069 0.734420 Gd\n0.666667 0.333333 0.661984 Al\n0.333333 0.666667 0.161984 Al\n0.000000 0.000000 0.003253 Zn\n0.000000 0.000000 0.503253 Zn\n0.855791 0.099486 0.818746 S\n0.243695 0.144209 0.818746 S\n0.900514 0.756305 0.818746 S\n0.144209 0.900514 0.318746 S\n0.756305 0.855791 0.318746 S\n0.099486 0.243695 0.318746 S\n0.904753 0.423077 0.504915 S\n0.518323 0.095247 0.504915 S\n0.576923 0.481677 0.504915 S\n0.095247 0.576923 0.004915 S\n0.481677 0.904753 0.004915 S\n0.423077 0.518323 0.004915 S\n0.666667 0.333333 0.024488 S\n0.333333 0.666667 0.524488 S\n",
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"elements": [
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"formula_full": "Gd6 Al2 Zn2 S14",
"formula_reduced": "Gd3AlZnS7",
"formula_anonymous": "ABC3D7",
"energy": -198.39381011,
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"spacegroup": 173
},
{
"id": "mp-1105283",
"created_at": "2022-09-04T14:44:49.788734Z",
"structure_string": "Sr4 In2 Os2 O12\n1.0\n5.769273 0.000000 0.000000\n0.000000 5.791134 0.000000\n-5.735629 0.000000 8.162226\nSr In Os O\n4 2 2 12\ndirect\n0.256440 0.033356 0.750661 Sr\n0.256440 0.466644 0.250661 Sr\n0.743560 0.966644 0.249339 Sr\n0.743560 0.533356 0.749339 Sr\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.189215 0.484707 0.761830 O\n0.189215 0.015293 0.261830 O\n0.810785 0.515293 0.238170 O\n0.810785 0.984707 0.738170 O\n0.738085 0.201111 0.462012 O\n0.738085 0.298889 0.962012 O\n0.261915 0.798889 0.537988 O\n0.261915 0.701111 0.037988 O\n0.660974 0.722835 0.462015 O\n0.660974 0.777165 0.962015 O\n0.339026 0.277165 0.537985 O\n0.339026 0.222835 0.037985 O\n",
"nsites": 20,
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"O"
],
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"density": 7.018149846693603,
"density_atomic": 0.0733392857175501,
"volume": 272.7051375578641,
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"formula_full": "Sr4 In2 Os2 O12",
"formula_reduced": "Sr2InOsO6",
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"energy": -141.34825234,
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"spacegroup": 14
},
{
"id": "mp-1016304",
"created_at": "2022-09-04T14:44:52.505494Z",
"structure_string": "Cs1 Mg6 B1\n1.0\n4.747204 -7.043109 0.000000\n4.747204 7.043109 0.000000\n0.000000 0.000000 3.488036\nCs Mg B\n1 6 1\ndirect\n0.829586 0.170414 0.500000 Cs\n0.298599 0.167300 0.500000 Mg\n0.832700 0.701401 0.500000 Mg\n0.255228 0.459741 0.000000 Mg\n0.540259 0.744772 0.000000 Mg\n0.584861 0.415139 0.000000 Mg\n0.182874 0.817126 0.000000 Mg\n0.475896 0.524104 0.500000 B\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.061361146869037,
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"volume": 233.24549204085403,
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"formula_full": "Cs1 Mg6 B1",
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"spacegroup": 38
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{
"id": "mp-542334",
"created_at": "2022-09-04T14:44:48.706053Z",
"structure_string": "V20 O36\n1.0\n7.117837 0.000000 0.000000\n2.844920 8.043152 0.000000\n3.529166 1.957393 10.446567\nV O\n20 36\ndirect\n0.326025 0.421478 0.611409 V\n0.317523 0.426294 0.116239 V\n0.682477 0.573706 0.883761 V\n0.352260 0.787108 0.571345 V\n0.175696 0.584967 0.390114 V\n0.168568 0.203792 0.920587 V\n0.823652 0.422153 0.110119 V\n0.161277 0.196721 0.430737 V\n0.176348 0.577847 0.889881 V\n0.349255 0.790619 0.068373 V\n0.650745 0.209381 0.931627 V\n0.824304 0.415033 0.609886 V\n0.673975 0.578522 0.388591 V\n0.000390 0.004977 0.245613 V\n0.495909 0.001365 0.251134 V\n0.838723 0.803279 0.569263 V\n0.647740 0.212892 0.428655 V\n0.504091 0.998635 0.748866 V\n0.999610 0.995023 0.754387 V\n0.831432 0.796208 0.079413 V\n0.539600 0.540801 0.592102 O\n0.460984 0.137208 0.374457 O\n0.188132 0.752247 0.763749 O\n0.146153 0.679916 0.542794 O\n0.804526 0.918066 0.705868 O\n0.800626 0.578423 0.718006 O\n0.488176 0.806615 0.389390 O\n0.186785 0.759159 0.262536 O\n0.150122 0.023786 0.563499 O\n0.132860 0.368128 0.042158 O\n0.801890 0.590085 0.205846 O\n0.460400 0.459199 0.407898 O\n0.853847 0.320084 0.457206 O\n0.813215 0.240841 0.737464 O\n0.199374 0.421577 0.281994 O\n0.853752 0.968811 0.940036 O\n0.198110 0.409915 0.794154 O\n0.152298 0.673219 0.045116 O\n0.464015 0.461497 0.908294 O\n0.867140 0.631872 0.957842 O\n0.811868 0.247753 0.236251 O\n0.146248 0.031189 0.059964 O\n0.529100 0.873247 0.124351 O\n0.871852 0.632684 0.460812 O\n0.847702 0.326781 0.954884 O\n0.504984 0.205901 0.110991 O\n0.128148 0.367316 0.539188 O\n0.201421 0.076218 0.792994 O\n0.535985 0.538503 0.091706 O\n0.539016 0.862792 0.625543 O\n0.849878 0.976214 0.436501 O\n0.495016 0.794099 0.889009 O\n0.511824 0.193385 0.610610 O\n0.470900 0.126753 0.875649 O\n0.798579 0.923782 0.207006 O\n0.195474 0.081934 0.294132 O\n",
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{
"id": "mp-744690",
"created_at": "2022-09-04T14:44:49.222396Z",
"structure_string": "Na3 Li9 Ti6 Fe6 P18 O72\n1.0\n8.501383 0.000000 0.000000\n-4.248488 7.883648 0.000000\n-0.014919 -1.018333 20.986354\nNa Li Ti Fe P O\n3 9 6 6 18 72\ndirect\n0.345857 0.688504 0.663000 Na\n0.334496 0.668360 0.163937 Na\n0.675771 0.351181 0.333681 Na\n0.127756 0.621670 0.782516 Li\n0.582910 0.537397 0.696350 Li\n0.761772 0.766944 0.912979 Li\n0.460427 0.290670 0.449596 Li\n0.913481 0.202047 0.367433 Li\n0.080000 0.418617 0.572642 Li\n0.812663 0.967990 0.105847 Li\n0.234612 0.889675 0.025059 Li\n0.416601 0.086371 0.241442 Li\n0.189719 0.382054 0.952161 Ti\n0.473865 0.953883 0.881405 Ti\n0.529843 0.057208 0.614964 Ti\n0.860411 0.722893 0.287399 Ti\n0.131815 0.268396 0.716441 Ti\n0.142267 0.281365 0.214781 Ti\n0.810174 0.618119 0.547294 Fe\n0.866318 0.734378 0.783607 Fe\n0.208650 0.411505 0.449921 Fe\n0.471786 0.941438 0.382286 Fe\n0.536478 0.075725 0.114088 Fe\n0.807457 0.615415 0.047989 Fe\n0.904220 0.094891 0.847717 P\n0.288597 0.996619 0.748081 P\n0.473272 0.242710 0.987277 P\n0.863919 0.431396 0.676177 P\n0.052026 0.671464 0.917775 P\n0.239896 0.766358 0.512621 P\n0.426582 0.575900 0.821325 P\n0.622529 0.668442 0.416213 P\n0.804430 0.900140 0.653716 P\n0.196510 0.100139 0.344335 P\n0.385980 0.341767 0.585386 P\n0.576385 0.434681 0.180713 P\n0.759296 0.245001 0.485214 P\n0.958030 0.336996 0.081841 P\n0.138320 0.574024 0.320266 P\n0.522504 0.762318 0.010169 P\n0.717020 0.003334 0.249247 P\n0.094266 0.905463 0.155234 P\n0.384684 0.728500 0.824466 O\n0.572076 0.846910 0.944509 O\n0.239414 0.832805 0.927708 O\n0.987190 0.190203 0.910898 O\n0.704874 0.050084 0.843364 O\n0.004391 0.210823 0.792409 O\n0.409746 0.975855 0.698636 O\n0.373479 0.026842 0.815817 O\n0.526835 0.141181 0.937369 O\n0.719208 0.245443 0.664735 O\n0.038899 0.442841 0.707237 O\n0.068861 0.515858 0.936148 O\n0.262704 0.152462 0.733605 O\n0.303958 0.243489 0.963145 O\n0.712301 0.392434 0.489846 O\n0.628083 0.420756 0.997628 O\n0.922480 0.514022 0.611180 O\n0.793902 0.522114 0.723289 O\n0.980395 0.645376 0.848268 O\n0.567978 0.501973 0.599757 O\n0.325511 0.855143 0.578532 O\n0.924626 0.703384 0.962341 O\n0.042646 0.718147 0.507890 O\n0.320107 0.451896 0.872188 O\n0.341896 0.885209 0.460071 O\n0.627313 0.629886 0.829988 O\n0.743280 0.640177 0.366176 O\n0.362289 0.491088 0.752361 O\n0.109095 0.829871 0.745055 O\n0.700222 0.693833 0.483426 O\n0.877153 0.821736 0.604616 O\n0.749412 0.799941 0.715741 O\n0.052082 0.913846 0.332940 O\n0.922048 0.931121 0.844026 O\n0.375042 0.117634 0.371219 O\n0.401762 0.182985 0.601439 O\n0.605076 0.822783 0.397762 O\n0.635757 0.906702 0.630491 O\n0.065097 0.065591 0.160518 O\n0.952656 0.087733 0.669877 O\n0.245683 0.182590 0.277704 O\n0.124618 0.188788 0.391249 O\n0.314598 0.317368 0.515992 O\n0.904777 0.163575 0.259158 O\n0.658338 0.518511 0.246452 O\n0.248464 0.364306 0.629812 O\n0.376274 0.396550 0.179275 O\n0.654954 0.119022 0.537069 O\n0.668389 0.550958 0.126896 O\n0.959625 0.297572 0.493674 O\n0.076385 0.309878 0.033023 O\n0.697572 0.161845 0.416602 O\n0.442831 0.496998 0.409320 O\n0.049276 0.362347 0.149352 O\n0.194453 0.481179 0.267212 O\n0.087677 0.468084 0.380479 O\n0.380897 0.575867 0.000509 O\n0.259874 0.600612 0.511778 O\n0.698922 0.778660 0.038758 O\n0.731526 0.846797 0.269023 O\n0.941198 0.495507 0.071141 O\n0.963366 0.569655 0.297470 O\n0.288411 0.755251 0.328200 O\n0.447231 0.849352 0.058433 O\n0.641600 0.966794 0.179475 O\n0.589925 0.040093 0.292576 O\n0.988975 0.784766 0.207279 O\n0.293833 0.947298 0.163805 O\n0.028854 0.826606 0.087329 O\n0.778068 0.169123 0.080408 O\n0.418721 0.138038 0.048483 O\n0.580579 0.262550 0.177935 O\n",
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"formula_full": "Na3 Li9 Ti6 Fe6 P18 O72",
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{
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