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{
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{
"id": "mp-504122",
"created_at": "2022-09-04T14:39:28.542392Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n7.583658 -0.106112 -0.079571\n3.328749 6.814878 0.079571\n0.031508 -0.051251 11.050886\nLi Fe P O\n8 4 8 28\ndirect\n0.283256 0.288796 0.999751 Li\n0.711204 0.716744 0.499751 Li\n0.285606 0.285606 0.750000 Li\n0.710853 0.710853 0.750000 Li\n0.289147 0.289147 0.250000 Li\n0.714394 0.714394 0.250000 Li\n0.288796 0.283256 0.500249 Li\n0.716744 0.711204 0.000249 Li\n0.309256 0.691859 0.880582 Fe\n0.308141 0.690744 0.380582 Fe\n0.691859 0.309256 0.619418 Fe\n0.690744 0.308141 0.119418 Fe\n0.308578 0.910253 0.628174 P\n0.089747 0.691422 0.128174 P\n0.090743 0.683709 0.629281 P\n0.316291 0.909257 0.129281 P\n0.683709 0.090743 0.870719 P\n0.909257 0.316291 0.370719 P\n0.910253 0.308578 0.871826 P\n0.691422 0.089747 0.371826 P\n0.100943 0.894386 0.626441 O\n0.105614 0.899057 0.126441 O\n0.416760 0.801791 0.744976 O\n0.419880 0.800607 0.514646 O\n0.198277 0.579039 0.747078 O\n0.198209 0.583240 0.244976 O\n0.199393 0.580120 0.014646 O\n0.420961 0.801723 0.247078 O\n0.204823 0.573619 0.516614 O\n0.426381 0.795177 0.016614 O\n0.727337 0.877950 0.873638 O\n0.122050 0.272663 0.373638 O\n0.124238 0.260135 0.874223 O\n0.739865 0.875762 0.374223 O\n0.260135 0.124238 0.625777 O\n0.875762 0.739865 0.125777 O\n0.877950 0.727337 0.626362 O\n0.272663 0.122050 0.126362 O\n0.573619 0.204823 0.983386 O\n0.795177 0.426381 0.483386 O\n0.579039 0.198277 0.752922 O\n0.800607 0.419880 0.985354 O\n0.801791 0.416760 0.755024 O\n0.801723 0.420961 0.252922 O\n0.580120 0.199393 0.485354 O\n0.583240 0.198209 0.255024 O\n0.894386 0.100943 0.873559 O\n0.899057 0.105614 0.373559 O\n",
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"elements": [
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"formula_full": "Li8 Fe4 P8 O28",
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"spacegroup": 15
},
{
"id": "mp-698793",
"created_at": "2022-09-04T14:39:28.535601Z",
"structure_string": "Ba20 Sr4 La8 Fe16 O60\n1.0\n5.973504 10.358943 0.000000\n-5.973504 10.358943 0.000000\n0.000000 0.075444 14.312750\nBa Sr La Fe O\n20 4 8 16 60\ndirect\n0.172522 0.175345 0.917922 Ba\n0.175345 0.172522 0.417922 Ba\n0.000817 0.001752 0.004583 Ba\n0.000142 0.998645 0.754372 Ba\n0.001752 0.000817 0.504583 Ba\n0.998645 0.000142 0.254372 Ba\n0.175236 0.652569 0.917439 Ba\n0.336361 0.333644 0.757439 Ba\n0.176963 0.652337 0.414223 Ba\n0.333644 0.336361 0.257439 Ba\n0.652337 0.176963 0.914223 Ba\n0.652569 0.175236 0.417439 Ba\n0.348638 0.826120 0.667342 Ba\n0.345774 0.824354 0.168334 Ba\n0.824354 0.345774 0.668334 Ba\n0.663516 0.668568 0.505274 Ba\n0.826120 0.348638 0.167342 Ba\n0.668568 0.663516 0.005274 Ba\n0.823050 0.829142 0.663676 Ba\n0.829142 0.823050 0.163676 Ba\n0.044354 0.477225 0.080373 Sr\n0.477225 0.044354 0.580373 Sr\n0.521234 0.522979 0.830440 Sr\n0.522979 0.521234 0.330440 Sr\n0.042445 0.478855 0.579587 La\n0.478855 0.042445 0.079587 La\n0.477715 0.479202 0.581235 La\n0.479202 0.477715 0.081235 La\n0.521513 0.956685 0.828494 La\n0.521940 0.957381 0.332729 La\n0.957381 0.521940 0.832729 La\n0.956685 0.521513 0.328494 La\n0.179885 0.180647 0.669866 Fe\n0.180647 0.179885 0.169866 Fe\n0.177391 0.640944 0.167389 Fe\n0.175844 0.643219 0.667856 Fe\n0.331109 0.333665 0.984544 Fe\n0.333665 0.331109 0.484544 Fe\n0.640944 0.177391 0.667389 Fe\n0.643219 0.175844 0.167856 Fe\n0.358554 0.818504 0.417214 Fe\n0.358744 0.820438 0.920029 Fe\n0.663903 0.668097 0.232846 Fe\n0.668097 0.663903 0.732846 Fe\n0.818504 0.358554 0.917214 Fe\n0.820438 0.358744 0.420029 Fe\n0.820067 0.822741 0.916212 Fe\n0.822741 0.820067 0.416212 Fe\n0.096797 0.096441 0.622431 O\n0.096441 0.096797 0.122431 O\n0.064061 0.333318 0.735776 O\n0.068254 0.327960 0.240567 O\n0.327960 0.068254 0.740567 O\n0.333318 0.064061 0.235776 O\n0.061178 0.605339 0.734942 O\n0.064350 0.607397 0.240206 O\n0.243499 0.253744 0.577436 O\n0.253744 0.243499 0.077436 O\n0.170342 0.413509 0.909759 O\n0.166165 0.416098 0.414626 O\n0.090534 0.811041 0.621224 O\n0.091827 0.808861 0.120052 O\n0.252361 0.500813 0.077490 O\n0.244506 0.504946 0.576910 O\n0.416098 0.166165 0.914626 O\n0.413509 0.170342 0.409759 O\n0.415372 0.413630 0.916602 O\n0.413630 0.415372 0.416602 O\n0.500813 0.252361 0.577490 O\n0.504946 0.244506 0.076910 O\n0.328622 0.603763 0.731623 O\n0.328593 0.604467 0.232440 O\n0.192218 0.902597 0.871027 O\n0.192068 0.901046 0.368776 O\n0.605339 0.061178 0.234942 O\n0.607397 0.064350 0.740206 O\n0.393078 0.672272 0.991129 O\n0.394270 0.671318 0.489817 O\n0.604467 0.328593 0.732440 O\n0.603763 0.328622 0.231623 O\n0.395394 0.935502 0.986258 O\n0.395035 0.933749 0.481973 O\n0.808861 0.091827 0.620052 O\n0.811041 0.090534 0.121224 O\n0.671318 0.394270 0.989817 O\n0.672272 0.393078 0.491129 O\n0.496051 0.756218 0.827880 O\n0.498221 0.754881 0.325906 O\n0.584890 0.585946 0.160003 O\n0.585946 0.584890 0.660003 O\n0.754881 0.498221 0.825906 O\n0.586970 0.829334 0.665883 O\n0.584028 0.834028 0.162356 O\n0.756218 0.496051 0.327880 O\n0.901046 0.192068 0.868776 O\n0.902597 0.192218 0.371027 O\n0.834028 0.584028 0.662356 O\n0.829334 0.586970 0.165883 O\n0.751659 0.751697 0.826843 O\n0.751697 0.751659 0.326843 O\n0.933749 0.395035 0.981973 O\n0.935502 0.395394 0.486258 O\n0.666076 0.935716 0.982614 O\n0.669426 0.935062 0.480094 O\n0.935062 0.669426 0.980094 O\n0.935716 0.666076 0.482614 O\n0.905740 0.906950 0.874037 O\n0.906950 0.905740 0.374037 O\n",
"nsites": 108,
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"elements": [
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"La",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-La-O-Sr",
"density": 5.6826286252783085,
"density_atomic": 0.060971386639258836,
"volume": 1771.3226802432591,
"volume_molar": 9.876994918338312,
"formula_full": "Ba20 Sr4 La8 Fe16 O60",
"formula_reduced": "Ba5SrLa2Fe4O15",
"formula_anonymous": "AB2C4D5E15",
"energy": -811.43347429,
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"updated_at": "2021-11-28T01:34:29.841000Z",
"spacegroup": 9
},
{
"id": "mp-1184409",
"created_at": "2022-09-04T14:39:28.534836Z",
"structure_string": "Gd2 Mg1 Cd1\n1.0\n0.000000 3.770631 3.770631\n3.770631 0.000000 3.770631\n3.770631 3.770631 0.000000\nGd Mg Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.988138307199738,
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"formula_full": "Gd2 Mg1 Cd1",
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"updated_at": "2021-11-28T01:34:28.472000Z",
"spacegroup": 225
},
{
"id": "mp-1022162",
"created_at": "2022-09-04T14:39:28.533958Z",
"structure_string": "Mg12 Fe2 Mo2\n1.0\n4.716160 0.000000 0.000000\n0.000000 5.920773 0.000000\n0.000000 0.000000 10.791978\nMg Fe Mo\n12 2 2\ndirect\n0.000000 0.760733 0.583040 Mg\n0.000000 0.239267 0.583040 Mg\n0.000000 0.500000 0.829900 Mg\n0.500000 0.241451 0.920954 Mg\n0.500000 0.758549 0.920954 Mg\n0.500000 0.500000 0.669548 Mg\n0.000000 0.260733 0.083040 Mg\n0.000000 0.739267 0.083040 Mg\n0.000000 0.000000 0.329900 Mg\n0.500000 0.741451 0.420954 Mg\n0.500000 0.258549 0.420954 Mg\n0.500000 0.000000 0.169548 Mg\n0.000000 0.000000 0.805075 Fe\n0.000000 0.500000 0.305075 Fe\n0.500000 0.000000 0.687489 Mo\n0.500000 0.500000 0.187489 Mo\n",
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"volume": 301.34777733492916,
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"formula_full": "Mg12 Fe2 Mo2",
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"spacegroup": 38
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{
"id": "mp-4643",
"created_at": "2022-09-04T14:39:28.531471Z",
"structure_string": "Nb8 Cu4 O24\n1.0\n5.247101 0.000000 0.000000\n0.000000 5.679291 0.000000\n0.000000 0.000000 14.359230\nNb Cu O\n8 4 24\ndirect\n0.201965 0.316337 0.839883 Nb\n0.798035 0.183663 0.339883 Nb\n0.798035 0.683663 0.160117 Nb\n0.201965 0.816337 0.660117 Nb\n0.298035 0.816337 0.339883 Nb\n0.701965 0.683663 0.839883 Nb\n0.701965 0.183663 0.660117 Nb\n0.298035 0.316337 0.160117 Nb\n0.750000 0.670946 0.500000 Cu\n0.250000 0.829054 0.000000 Cu\n0.250000 0.329054 0.500000 Cu\n0.750000 0.170946 0.000000 Cu\n0.528761 0.366241 0.759984 O\n0.471239 0.133759 0.259984 O\n0.471239 0.633759 0.240016 O\n0.528761 0.866241 0.740016 O\n0.673175 0.414079 0.414559 O\n0.326825 0.085921 0.914559 O\n0.326825 0.585921 0.585441 O\n0.673175 0.914079 0.085441 O\n0.615289 0.399606 0.092128 O\n0.384711 0.100394 0.592128 O\n0.384711 0.600394 0.907872 O\n0.615289 0.899606 0.407872 O\n0.884711 0.899606 0.592128 O\n0.115289 0.600394 0.092128 O\n0.115289 0.100394 0.407872 O\n0.884711 0.399606 0.907872 O\n0.826825 0.914079 0.914559 O\n0.173175 0.585921 0.414559 O\n0.173175 0.085921 0.085441 O\n0.826825 0.414079 0.585441 O\n0.971239 0.866241 0.259984 O\n0.028761 0.633759 0.759984 O\n0.028761 0.133759 0.740016 O\n0.971239 0.366241 0.240016 O\n",
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"formula_full": "Nb8 Cu4 O24",
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{
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"created_at": "2022-09-04T14:39:28.529450Z",
"structure_string": "Re4 Se16 Cl24\n1.0\n10.817216 0.000000 0.000000\n0.000000 10.840820 0.000000\n0.000000 0.000000 11.252207\nRe Se Cl\n4 16 24\ndirect\n0.000000 0.000000 0.000000 Re\n0.500000 0.000000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.500000 0.500000 Re\n0.608112 0.477912 0.602046 Se\n0.391888 0.522088 0.397954 Se\n0.088407 0.572593 0.900432 Se\n0.391888 0.022088 0.102046 Se\n0.891888 0.977912 0.602046 Se\n0.911593 0.927407 0.400432 Se\n0.608112 0.977912 0.897954 Se\n0.911593 0.427407 0.099568 Se\n0.411593 0.572593 0.599568 Se\n0.108112 0.522088 0.102046 Se\n0.088407 0.072593 0.599568 Se\n0.891888 0.477912 0.897954 Se\n0.588407 0.427407 0.400432 Se\n0.411593 0.072593 0.900432 Se\n0.588407 0.927407 0.099568 Se\n0.108112 0.022088 0.397954 Se\n0.345237 0.153434 0.473610 Cl\n0.914171 0.616680 0.657914 Cl\n0.845237 0.846566 0.973610 Cl\n0.585829 0.116680 0.657914 Cl\n0.373020 0.897252 0.635569 Cl\n0.414171 0.383320 0.157914 Cl\n0.873020 0.102748 0.135569 Cl\n0.845237 0.346566 0.526390 Cl\n0.126980 0.397252 0.635569 Cl\n0.585829 0.616680 0.842086 Cl\n0.626980 0.602748 0.135569 Cl\n0.126980 0.897252 0.864431 Cl\n0.626980 0.102748 0.364431 Cl\n0.873020 0.602748 0.364431 Cl\n0.085829 0.383320 0.342086 Cl\n0.654763 0.846566 0.526390 Cl\n0.414171 0.883320 0.342086 Cl\n0.345237 0.653434 0.026390 Cl\n0.085829 0.883320 0.157914 Cl\n0.154763 0.153434 0.026390 Cl\n0.914171 0.116680 0.842086 Cl\n0.654763 0.346566 0.973610 Cl\n0.373020 0.397252 0.864431 Cl\n0.154763 0.653434 0.473610 Cl\n",
"nsites": 44,
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{
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"structure_string": "Zn8 Si4 H8 O20\n1.0\n0.000000 0.000000 5.198596\n8.382963 0.000000 0.000000\n0.000000 10.731939 0.000000\nZn Si H O\n8 4 8 20\ndirect\n0.498730 0.738577 0.353398 Zn\n0.498730 0.261423 0.646602 Zn\n0.998730 0.761423 0.853398 Zn\n0.998730 0.238577 0.146602 Zn\n0.990552 0.831011 0.173143 Zn\n0.990552 0.168989 0.826857 Zn\n0.490552 0.668989 0.673143 Zn\n0.490552 0.331011 0.326857 Zn\n0.004514 0.530793 0.353828 Si\n0.004514 0.469207 0.646172 Si\n0.504514 0.969207 0.853828 Si\n0.504514 0.030793 0.146172 Si\n0.669212 0.873328 0.537230 H\n0.669212 0.126672 0.462770 H\n0.169212 0.626672 0.037230 H\n0.169212 0.373328 0.962770 H\n0.080933 0.954188 0.437808 H\n0.080933 0.045812 0.562192 H\n0.580933 0.545812 0.937808 H\n0.580933 0.454188 0.062192 H\n0.129540 0.704419 0.315116 O\n0.129540 0.295581 0.684884 O\n0.629540 0.795581 0.815116 O\n0.629540 0.204419 0.184884 O\n0.636755 0.885502 0.226590 O\n0.636755 0.114498 0.773410 O\n0.136755 0.614498 0.726590 O\n0.136755 0.385502 0.273410 O\n0.692197 0.533291 0.332617 O\n0.692197 0.466709 0.667383 O\n0.192197 0.966709 0.832617 O\n0.192197 0.033291 0.167383 O\n0.517850 0.804850 0.527273 O\n0.517850 0.195150 0.472727 O\n0.017850 0.695150 0.027273 O\n0.017850 0.304850 0.972727 O\n0.086948 0.500000 0.500000 O\n0.586948 0.000000 0.000000 O\n0.965187 0.000000 0.500000 O\n0.465187 0.500000 0.000000 O\n",
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