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{
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{
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{
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{
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"structure_string": "Ba1 Fe2 S4\n1.0\n-3.825469 3.825469 2.542929\n3.825469 -3.825469 2.542929\n3.825469 3.825469 -2.542929\nBa Fe S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.806698 0.613964 0.420662 S\n0.386036 0.806698 0.192734 S\n0.613964 0.193302 0.807266 S\n0.193302 0.386036 0.579338 S\n",
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{
"id": "mp-707849",
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"structure_string": "H8 Os20 C64 O64\n1.0\n10.659532 0.000000 0.000000\n0.000000 14.629828 0.000000\n0.000000 0.000000 16.158447\nH Os C O\n8 20 64 64\ndirect\n0.866855 0.593165 0.794584 H\n0.633145 0.906835 0.294584 H\n0.366855 0.406835 0.205416 H\n0.133145 0.093165 0.705416 H\n0.133145 0.406835 0.205416 H\n0.366855 0.093165 0.705416 H\n0.633145 0.593165 0.794584 H\n0.866855 0.906835 0.294584 H\n0.750000 0.414461 0.900315 Os\n0.750000 0.085539 0.400315 Os\n0.250000 0.585539 0.099685 Os\n0.250000 0.914461 0.599685 Os\n0.884252 0.477424 0.748951 Os\n0.615748 0.022576 0.248951 Os\n0.384252 0.522576 0.251049 Os\n0.115748 0.977424 0.751049 Os\n0.115748 0.522576 0.251049 Os\n0.384252 0.977424 0.751049 Os\n0.615748 0.477424 0.748951 Os\n0.884252 0.022576 0.248951 Os\n0.750000 0.656676 0.733698 Os\n0.750000 0.843324 0.233698 Os\n0.250000 0.343324 0.266302 Os\n0.250000 0.156676 0.766302 Os\n0.750000 0.529908 0.600138 Os\n0.750000 0.970092 0.100138 Os\n0.250000 0.470092 0.399862 Os\n0.250000 0.029908 0.899862 Os\n0.750000 0.292937 0.849002 C\n0.750000 0.207063 0.349002 C\n0.250000 0.707063 0.150998 C\n0.250000 0.792937 0.650998 C\n0.878642 0.379166 0.976619 C\n0.621358 0.120834 0.476619 C\n0.378642 0.620834 0.023381 C\n0.121358 0.879166 0.523381 C\n0.121358 0.620834 0.023381 C\n0.378642 0.879166 0.523381 C\n0.621358 0.379166 0.976619 C\n0.878642 0.120834 0.476619 C\n0.750000 0.541293 0.941073 C\n0.750000 0.958707 0.441073 C\n0.250000 0.458707 0.058927 C\n0.250000 0.041293 0.558927 C\n0.902184 0.356437 0.707079 C\n0.597816 0.143563 0.207079 C\n0.402184 0.643563 0.292921 C\n0.097816 0.856437 0.792921 C\n0.097816 0.643563 0.292921 C\n0.402184 0.856437 0.792921 C\n0.597816 0.356437 0.707079 C\n0.902184 0.143563 0.207079 C\n0.009832 0.521340 0.673841 C\n0.490168 0.978660 0.173841 C\n0.509832 0.478660 0.326159 C\n0.990168 0.021340 0.826159 C\n0.990168 0.478660 0.326159 C\n0.509832 0.021340 0.826159 C\n0.490168 0.521340 0.673841 C\n0.009832 0.978660 0.173841 C\n0.008964 0.468274 0.833786 C\n0.491036 0.031726 0.333786 C\n0.508964 0.531726 0.166214 C\n0.991036 0.968274 0.666214 C\n0.991036 0.531726 0.166214 C\n0.508964 0.968274 0.666214 C\n0.491036 0.468274 0.833786 C\n0.008964 0.031726 0.333786 C\n0.750000 0.739638 0.826400 C\n0.750000 0.760362 0.326400 C\n0.250000 0.260362 0.173600 C\n0.250000 0.239638 0.673600 C\n0.622058 0.716891 0.673203 C\n0.877942 0.783109 0.173203 C\n0.122058 0.283109 0.326797 C\n0.377942 0.216891 0.826797 C\n0.377942 0.283109 0.326797 C\n0.122058 0.216891 0.826797 C\n0.877942 0.716891 0.673203 C\n0.622058 0.783109 0.173203 C\n0.750000 0.412449 0.548128 C\n0.750000 0.087551 0.048128 C\n0.250000 0.587551 0.451872 C\n0.250000 0.912449 0.951872 C\n0.627362 0.581509 0.530756 C\n0.872638 0.918491 0.030756 C\n0.127362 0.418491 0.469244 C\n0.372638 0.081509 0.969244 C\n0.372638 0.418491 0.469244 C\n0.127362 0.081509 0.969244 C\n0.872638 0.581509 0.530756 C\n0.627362 0.918491 0.030756 C\n0.750000 0.219605 0.822382 O\n0.750000 0.280395 0.322382 O\n0.250000 0.780395 0.177618 O\n0.250000 0.719605 0.677618 O\n0.955719 0.358546 0.023713 O\n0.544281 0.141454 0.523713 O\n0.455719 0.641454 0.976287 O\n0.044281 0.858546 0.476287 O\n0.044281 0.641454 0.976287 O\n0.455719 0.858546 0.476287 O\n0.544281 0.358546 0.023713 O\n0.955719 0.141454 0.523713 O\n0.750000 0.613218 0.970365 O\n0.750000 0.886782 0.470365 O\n0.250000 0.386782 0.029635 O\n0.250000 0.113218 0.529635 O\n0.918658 0.283732 0.679865 O\n0.581342 0.216268 0.179865 O\n0.418658 0.716268 0.320135 O\n0.081342 0.783732 0.820135 O\n0.081342 0.716268 0.320135 O\n0.418658 0.783732 0.820135 O\n0.581342 0.283732 0.679865 O\n0.918658 0.216268 0.179865 O\n0.098161 0.544260 0.636786 O\n0.401839 0.955740 0.136786 O\n0.598161 0.455740 0.363214 O\n0.901839 0.044260 0.863214 O\n0.901839 0.455740 0.363214 O\n0.598161 0.044260 0.863214 O\n0.401839 0.544260 0.636786 O\n0.098161 0.955740 0.136786 O\n0.096248 0.465578 0.877400 O\n0.403752 0.034422 0.377400 O\n0.596248 0.534422 0.122600 O\n0.903752 0.965578 0.622600 O\n0.903752 0.534422 0.122600 O\n0.596248 0.965578 0.622600 O\n0.403752 0.465578 0.877400 O\n0.096248 0.034422 0.377400 O\n0.750000 0.798130 0.875341 O\n0.750000 0.701870 0.375341 O\n0.250000 0.201870 0.124659 O\n0.250000 0.298130 0.624659 O\n0.542648 0.753838 0.636584 O\n0.957352 0.746162 0.136584 O\n0.042648 0.246162 0.363416 O\n0.457352 0.253838 0.863416 O\n0.457352 0.246162 0.363416 O\n0.042648 0.253838 0.863416 O\n0.957352 0.753838 0.636584 O\n0.542648 0.746162 0.136584 O\n0.750000 0.341786 0.515081 O\n0.750000 0.158214 0.015081 O\n0.250000 0.658214 0.484919 O\n0.250000 0.841786 0.984919 O\n0.550501 0.612746 0.487815 O\n0.949499 0.887254 0.987815 O\n0.050501 0.387254 0.512185 O\n0.449499 0.112746 0.012185 O\n0.449499 0.387254 0.512185 O\n0.050501 0.112746 0.012185 O\n0.949499 0.612746 0.487815 O\n0.550501 0.887254 0.987815 O\n",
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{
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"structure_string": "Al8 Bi28 Ru4 Br8 Cl32\n1.0\n14.763753 0.000000 0.000000\n0.000000 11.901421 0.000000\n0.000000 9.767079 15.324785\nAl Bi Ru Br Cl\n8 28 4 8 32\ndirect\n0.188685 0.469580 0.583488 Al\n0.311315 0.469580 0.083488 Al\n0.811315 0.530420 0.416512 Al\n0.688685 0.530420 0.916512 Al\n0.532660 0.802736 0.194450 Al\n0.967340 0.802736 0.694450 Al\n0.467340 0.197264 0.805550 Al\n0.032660 0.197264 0.305550 Al\n0.133891 0.104973 0.910224 Bi\n0.366109 0.104973 0.410224 Bi\n0.866109 0.895027 0.089776 Bi\n0.633891 0.895027 0.589776 Bi\n0.005018 0.830293 0.964428 Bi\n0.494982 0.830293 0.464428 Bi\n0.994982 0.169707 0.035572 Bi\n0.505018 0.169707 0.535572 Bi\n0.959871 0.151781 0.747067 Bi\n0.540129 0.151781 0.247067 Bi\n0.040129 0.848219 0.252933 Bi\n0.459871 0.848219 0.752933 Bi\n0.788206 0.012209 0.856703 Bi\n0.711794 0.012209 0.356703 Bi\n0.211794 0.987791 0.143297 Bi\n0.288206 0.987791 0.643297 Bi\n0.777470 0.222842 0.906324 Bi\n0.722530 0.222842 0.406324 Bi\n0.222530 0.777158 0.093676 Bi\n0.277470 0.777158 0.593676 Bi\n0.944200 0.367673 0.792162 Bi\n0.555800 0.367673 0.292162 Bi\n0.055800 0.632327 0.207838 Bi\n0.444200 0.632327 0.707838 Bi\n0.775303 0.315688 0.705947 Bi\n0.724697 0.315688 0.205947 Bi\n0.224697 0.684312 0.294053 Bi\n0.275303 0.684312 0.794053 Bi\n0.943281 0.081624 0.924933 Ru\n0.556719 0.081624 0.424933 Ru\n0.056719 0.918376 0.075067 Ru\n0.443281 0.918376 0.575067 Ru\n0.163783 0.917990 0.849129 Br\n0.336217 0.917990 0.349129 Br\n0.836217 0.082010 0.150871 Br\n0.663783 0.082010 0.650871 Br\n0.837492 0.688266 0.053980 Br\n0.662508 0.688266 0.553980 Br\n0.162508 0.311734 0.946020 Br\n0.337492 0.311734 0.446020 Br\n0.166501 0.445287 0.709386 Cl\n0.333499 0.445287 0.209386 Cl\n0.833499 0.554713 0.290614 Cl\n0.666501 0.554713 0.790614 Cl\n0.329433 0.520366 0.548640 Cl\n0.170567 0.520366 0.048640 Cl\n0.670567 0.479634 0.451360 Cl\n0.829433 0.479634 0.951360 Cl\n0.110660 0.639104 0.486949 Cl\n0.389340 0.639104 0.986949 Cl\n0.889340 0.360896 0.513051 Cl\n0.610660 0.360896 0.013051 Cl\n0.145519 0.291296 0.592039 Cl\n0.354481 0.291296 0.092039 Cl\n0.854481 0.708704 0.407961 Cl\n0.645519 0.708704 0.907961 Cl\n0.598358 0.725933 0.125155 Cl\n0.901642 0.725933 0.625155 Cl\n0.401642 0.274067 0.874845 Cl\n0.098358 0.274067 0.374845 Cl\n0.634588 0.856917 0.256085 Cl\n0.865412 0.856917 0.756085 Cl\n0.365412 0.143083 0.743915 Cl\n0.134588 0.143083 0.243915 Cl\n0.450308 0.974122 0.110784 Cl\n0.049692 0.974122 0.610784 Cl\n0.549692 0.025878 0.889216 Cl\n0.950308 0.025878 0.389216 Cl\n0.449707 0.647443 0.297827 Cl\n0.050293 0.647443 0.797827 Cl\n0.550293 0.352557 0.702173 Cl\n0.949707 0.352557 0.202173 Cl\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Bi",
"Ru",
"Br",
"Cl"
],
"chemical_system": "Al-Bi-Br-Cl-Ru",
"density": 5.08470997324526,
"density_atomic": 0.029709819123811043,
"volume": 2692.7124553203257,
"volume_molar": 20.26986679018027,
"formula_full": "Al8 Bi28 Ru4 Br8 Cl32",
"formula_reduced": "Al2Bi7Ru(BrCl4)2",
"formula_anonymous": "AB2C2D7E8",
"energy": -336.82754176000003,
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"updated_at": "2021-11-28T01:35:33.311000Z",
"spacegroup": 14
},
{
"id": "mp-1190526",
"created_at": "2022-09-04T14:41:51.924620Z",
"structure_string": "Pu4 P4 O16\n1.0\n7.063327 0.000000 0.000000\n0.000000 6.466336 0.000000\n0.000000 4.842486 6.614201\nPu P O\n4 4 16\ndirect\n0.338737 0.184056 0.715734 Pu\n0.161263 0.184056 0.215734 Pu\n0.661263 0.815944 0.284266 Pu\n0.838737 0.815944 0.784266 Pu\n0.335298 0.689357 0.698473 P\n0.164702 0.689357 0.198473 P\n0.664702 0.310643 0.301527 P\n0.835298 0.310643 0.801527 P\n0.992169 0.192464 0.746538 O\n0.507831 0.192464 0.246538 O\n0.007831 0.807536 0.253462 O\n0.492169 0.807536 0.753462 O\n0.394044 0.663127 0.528784 O\n0.105956 0.663127 0.028784 O\n0.605956 0.336873 0.471216 O\n0.894044 0.336873 0.971216 O\n0.285443 0.409684 0.876321 O\n0.214557 0.409684 0.376321 O\n0.714557 0.590316 0.123679 O\n0.785443 0.590316 0.623679 O\n0.164956 0.880023 0.621729 O\n0.335044 0.880023 0.121729 O\n0.835044 0.119977 0.378271 O\n0.664956 0.119977 0.878271 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "O-P-Pu",
"density": 7.452931481227218,
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"volume": 302.09599563737106,
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"formula_full": "Pu4 P4 O16",
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"updated_at": "2021-11-28T01:35:41.347000Z",
"spacegroup": 14
},
{
"id": "mp-1195710",
"created_at": "2022-09-04T14:41:56.468937Z",
"structure_string": "Zr2 Zn40 Cu4\n1.0\n0.000000 7.020631 7.020631\n7.020631 0.000000 7.020631\n7.020631 7.020631 0.000000\nZr Zn Cu\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.567048 0.304387 0.304387 Zn\n0.304387 0.567048 0.824178 Zn\n0.304387 0.824178 0.567048 Zn\n0.824178 0.304387 0.304387 Zn\n0.304387 0.304387 0.567048 Zn\n0.567048 0.824178 0.304387 Zn\n0.824178 0.567048 0.304387 Zn\n0.304387 0.304387 0.824178 Zn\n0.304387 0.567048 0.304387 Zn\n0.824178 0.304387 0.567048 Zn\n0.567048 0.304387 0.824178 Zn\n0.304387 0.824178 0.304387 Zn\n0.682952 0.945613 0.945613 Zn\n0.945613 0.682952 0.425822 Zn\n0.945613 0.425822 0.682952 Zn\n0.425822 0.945613 0.945613 Zn\n0.945613 0.945613 0.682952 Zn\n0.682952 0.425822 0.945613 Zn\n0.425822 0.682952 0.945613 Zn\n0.945613 0.945613 0.425822 Zn\n0.945613 0.682952 0.945613 Zn\n0.425822 0.945613 0.682952 Zn\n0.682952 0.945613 0.425822 Zn\n0.945613 0.425822 0.945613 Zn\n0.859991 0.859991 0.140009 Zn\n0.140009 0.140009 0.859991 Zn\n0.859991 0.140009 0.859991 Zn\n0.140009 0.859991 0.140009 Zn\n0.140009 0.859991 0.859991 Zn\n0.859991 0.140009 0.140009 Zn\n0.390009 0.390009 0.109991 Zn\n0.109991 0.109991 0.390009 Zn\n0.390009 0.109991 0.390009 Zn\n0.109991 0.390009 0.109991 Zn\n0.109991 0.390009 0.390009 Zn\n0.390009 0.109991 0.109991 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.625000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.125000 0.125000 0.125000 Cu\n",
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"volume": 692.0834083654438,
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"formula_full": "Zr2 Zn40 Cu4",
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"updated_at": "2021-11-28T01:35:35.475000Z",
"spacegroup": 227
},
{
"id": "mp-623463",
"created_at": "2022-09-04T14:42:03.459937Z",
"structure_string": "Tb4 Mn20 Ge12\n1.0\n4.119891 0.000000 0.000000\n0.000000 12.191259 0.000000\n0.000000 0.000000 13.988881\nTb Mn Ge\n4 20 12\ndirect\n0.750000 0.412450 0.293247 Tb\n0.250000 0.587550 0.706753 Tb\n0.250000 0.912450 0.206753 Tb\n0.750000 0.087550 0.793247 Tb\n0.750000 0.965748 0.563425 Mn\n0.750000 0.117296 0.313103 Mn\n0.250000 0.293479 0.684841 Mn\n0.750000 0.382704 0.813103 Mn\n0.250000 0.410587 0.498007 Mn\n0.250000 0.617296 0.186897 Mn\n0.750000 0.793479 0.815159 Mn\n0.250000 0.206521 0.184841 Mn\n0.250000 0.089413 0.998007 Mn\n0.750000 0.534252 0.063425 Mn\n0.250000 0.882704 0.686897 Mn\n0.750000 0.290587 0.019434 Mn\n0.750000 0.706521 0.315159 Mn\n0.250000 0.790587 0.480566 Mn\n0.750000 0.910587 0.001993 Mn\n0.750000 0.209413 0.519434 Mn\n0.250000 0.465748 0.936575 Mn\n0.750000 0.589413 0.501993 Mn\n0.250000 0.709413 0.980566 Mn\n0.250000 0.034252 0.436575 Mn\n0.750000 0.410845 0.619502 Ge\n0.250000 0.589155 0.380498 Ge\n0.250000 0.910845 0.880498 Ge\n0.750000 0.909618 0.379937 Ge\n0.250000 0.090382 0.620063 Ge\n0.250000 0.240122 0.378053 Ge\n0.750000 0.590382 0.879937 Ge\n0.750000 0.740122 0.121947 Ge\n0.750000 0.759878 0.621947 Ge\n0.750000 0.089155 0.119502 Ge\n0.250000 0.409618 0.120063 Ge\n0.250000 0.259878 0.878053 Ge\n",
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],
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"volume": 702.6147450458759,
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"formula_full": "Tb4 Mn20 Ge12",
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"formula_anonymous": "AB3C5",
"energy": -259.04785661,
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"updated_at": "2021-11-28T01:35:32.714000Z",
"spacegroup": 62
}
]
}