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{
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{
"id": "mp-1206607",
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{
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"structure_string": "Fe8 Se12 O48\n1.0\n9.047655 0.000000 0.000000\n0.000000 8.702148 0.000000\n0.000000 8.459413 12.238898\nFe Se O\n8 12 48\ndirect\n0.468801 0.867466 0.383747 Fe\n0.968801 0.132534 0.116253 Fe\n0.531199 0.132534 0.616253 Fe\n0.031199 0.867466 0.883747 Fe\n0.031105 0.633963 0.614581 Fe\n0.531105 0.366037 0.885419 Fe\n0.968895 0.366037 0.385419 Fe\n0.468895 0.633963 0.114581 Fe\n0.252549 0.457062 0.506379 Se\n0.752549 0.542938 0.993621 Se\n0.747451 0.542938 0.493621 Se\n0.247451 0.457062 0.006379 Se\n0.376397 0.744534 0.651352 Se\n0.876397 0.255466 0.848648 Se\n0.623603 0.255466 0.348648 Se\n0.123603 0.744534 0.151352 Se\n0.118236 0.032120 0.356178 Se\n0.618236 0.967880 0.143822 Se\n0.881764 0.967880 0.643822 Se\n0.381764 0.032120 0.856178 Se\n0.122374 0.494783 0.416149 O\n0.622374 0.505217 0.083851 O\n0.877626 0.505217 0.583851 O\n0.377626 0.494783 0.916149 O\n0.186500 0.459480 0.610972 O\n0.686500 0.540520 0.889028 O\n0.813500 0.540520 0.389028 O\n0.313500 0.459480 0.110972 O\n0.329075 0.249196 0.555130 O\n0.829075 0.750804 0.944870 O\n0.670925 0.750804 0.444870 O\n0.170925 0.249196 0.055130 O\n0.378430 0.622866 0.434554 O\n0.878430 0.377134 0.065446 O\n0.621570 0.377134 0.565446 O\n0.121570 0.622866 0.934554 O\n0.476733 0.548299 0.722356 O\n0.976733 0.451701 0.777644 O\n0.523267 0.451701 0.277644 O\n0.023267 0.548299 0.222356 O\n0.420547 0.887623 0.687894 O\n0.920547 0.112377 0.812106 O\n0.579453 0.112377 0.312106 O\n0.079453 0.887623 0.187894 O\n0.405957 0.851622 0.518009 O\n0.905957 0.148378 0.981991 O\n0.594043 0.148378 0.481991 O\n0.094043 0.851622 0.018009 O\n0.194265 0.706791 0.674474 O\n0.694265 0.293209 0.825526 O\n0.805735 0.293209 0.325526 O\n0.305735 0.706791 0.174474 O\n0.997573 0.119716 0.254028 O\n0.497573 0.880284 0.245972 O\n0.002427 0.880284 0.745972 O\n0.502427 0.119716 0.754028 O\n0.071940 0.810573 0.453450 O\n0.571940 0.189427 0.046550 O\n0.928060 0.189427 0.546550 O\n0.428060 0.810573 0.953450 O\n0.113131 0.166861 0.403606 O\n0.613131 0.833139 0.096394 O\n0.886869 0.833139 0.596394 O\n0.386869 0.166861 0.903606 O\n0.286450 0.032133 0.310354 O\n0.786450 0.967867 0.189646 O\n0.713550 0.967867 0.689646 O\n0.213550 0.032133 0.810354 O\n",
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"formula_full": "Fe8 Se12 O48",
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{
"id": "mp-9538",
"created_at": "2022-09-04T14:48:08.636193Z",
"structure_string": "Ag6 As2 S8\n1.0\n6.689885 0.000000 0.000000\n0.000000 7.032463 0.000000\n0.000000 0.000000 7.954204\nAg As S\n6 2 8\ndirect\n0.988529 0.149157 0.500000 Ag\n0.012965 0.683558 0.240676 Ag\n0.512965 0.316442 0.259324 Ag\n0.488529 0.850843 0.000000 Ag\n0.512965 0.316442 0.740676 Ag\n0.012965 0.683558 0.759324 Ag\n0.497735 0.819521 0.500000 As\n0.997735 0.180479 0.000000 As\n0.390691 0.665281 0.729572 S\n0.890691 0.334719 0.770428 S\n0.890691 0.334719 0.229572 S\n0.390691 0.665281 0.270428 S\n0.329836 0.183527 0.000000 S\n0.874489 0.886544 0.000000 S\n0.829836 0.816473 0.500000 S\n0.374489 0.113456 0.500000 S\n",
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{
"id": "mp-980",
"created_at": "2022-09-04T14:48:08.651352Z",
"structure_string": "U1 Si2\n1.0\n2.011543 -3.484095 0.000000\n2.011543 3.484095 0.000000\n0.000000 0.000000 3.846914\nU Si\n1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
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"formula_full": "U1 Si2",
"formula_reduced": "USi2",
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"spacegroup": 191
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{
"id": "mp-1078140",
"created_at": "2022-09-04T14:48:08.656518Z",
"structure_string": "Mn1 In2 Se4\n1.0\n13.468544 -2.105984 0.000000\n13.468544 2.105984 0.000000\n13.139245 0.000000 3.632777\nMn In Se\n1 2 4\ndirect\n0.232517 0.232517 0.232517 Mn\n0.997112 0.997112 0.997112 In\n0.766359 0.766359 0.766359 In\n0.883094 0.883094 0.883094 Se\n0.126854 0.126854 0.126854 Se\n0.296875 0.296875 0.296875 Se\n0.701189 0.701189 0.701189 Se\n",
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{
"id": "mp-1200936",
"created_at": "2022-09-04T14:48:08.657089Z",
"structure_string": "Er2 Co2 H16 C12 N12 O8\n1.0\n3.653266 -6.370625 0.000000\n3.653266 6.370625 0.000000\n0.000000 0.000000 13.604927\nEr Co H C N O\n2 2 16 12 12 8\ndirect\n0.675332 0.324668 0.750000 Er\n0.324668 0.675332 0.250000 Er\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.448327 0.871277 0.808565 H\n0.871277 0.448327 0.191435 H\n0.448327 0.871277 0.691435 H\n0.871277 0.448327 0.308565 H\n0.551673 0.128723 0.191435 H\n0.128723 0.551673 0.808565 H\n0.551673 0.128723 0.308565 H\n0.128723 0.551673 0.691435 H\n0.313014 0.686986 0.963055 H\n0.686986 0.313014 0.036945 H\n0.313014 0.686986 0.536945 H\n0.686986 0.313014 0.463055 H\n0.415980 0.584020 0.898651 H\n0.584020 0.415980 0.101349 H\n0.415980 0.584020 0.601349 H\n0.584020 0.415980 0.398651 H\n0.868222 0.131778 0.939149 C\n0.131778 0.868222 0.060851 C\n0.868222 0.131778 0.560851 C\n0.131778 0.868222 0.439149 C\n0.228636 0.135611 0.913135 C\n0.135611 0.228636 0.086865 C\n0.228636 0.135611 0.586865 C\n0.135611 0.228636 0.413135 C\n0.771364 0.864389 0.086865 C\n0.864389 0.771364 0.913135 C\n0.771364 0.864389 0.413135 C\n0.864389 0.771364 0.586865 C\n0.786623 0.213377 0.899005 N\n0.213377 0.786623 0.100995 N\n0.786623 0.213377 0.600995 N\n0.213377 0.786623 0.399005 N\n0.374438 0.219619 0.860554 N\n0.219619 0.374438 0.139446 N\n0.374438 0.219619 0.639446 N\n0.219619 0.374438 0.360554 N\n0.625562 0.780381 0.139446 N\n0.780381 0.625562 0.860554 N\n0.625562 0.780381 0.360554 N\n0.780381 0.625562 0.639446 N\n0.510093 0.961702 0.750000 O\n0.961702 0.510093 0.250000 O\n0.489907 0.038298 0.250000 O\n0.038298 0.489907 0.750000 O\n0.339269 0.660731 0.895348 O\n0.660731 0.339269 0.104652 O\n0.339269 0.660731 0.604652 O\n0.660731 0.339269 0.395348 O\n",
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{
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"structure_string": "Th1 Fe2 Si2\n1.0\n-2.017484 2.017484 4.797695\n2.017484 -2.017484 4.797695\n2.017484 2.017484 -4.797695\nTh Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.637926 0.637926 0.000000 Si\n0.362074 0.362074 0.000000 Si\n",
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{
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"structure_string": "Fe12 Ge8 O32\n1.0\n8.471589 0.000000 0.000000\n0.000000 8.627237 0.000000\n0.000000 4.337333 8.272970\nFe Ge O\n12 8 32\ndirect\n0.883442 0.657400 0.636905 Fe\n0.359297 0.928151 0.109884 Fe\n0.114860 0.194892 0.127056 Fe\n0.383442 0.342600 0.863095 Fe\n0.116558 0.342600 0.363095 Fe\n0.640703 0.071849 0.890116 Fe\n0.614860 0.805108 0.372944 Fe\n0.140703 0.928151 0.609884 Fe\n0.616558 0.657400 0.136905 Fe\n0.885140 0.805108 0.872944 Fe\n0.385140 0.194892 0.627056 Fe\n0.859297 0.071849 0.390116 Fe\n0.248347 0.629330 0.988286 Ge\n0.748347 0.370670 0.511714 Ge\n0.751653 0.370670 0.011714 Ge\n0.251653 0.629330 0.488286 Ge\n0.480288 0.219988 0.266601 Ge\n0.519712 0.780012 0.733399 Ge\n0.980288 0.780012 0.233399 Ge\n0.019712 0.219988 0.766601 Ge\n0.621907 0.051856 0.364551 O\n0.650894 0.565996 0.385082 O\n0.849106 0.565996 0.885082 O\n0.878093 0.051856 0.864551 O\n0.108731 0.591600 0.360170 O\n0.627075 0.707169 0.615288 O\n0.902769 0.912970 0.627145 O\n0.097231 0.087030 0.372855 O\n0.119293 0.796902 0.860127 O\n0.349106 0.434004 0.614918 O\n0.880707 0.203098 0.139873 O\n0.608731 0.408400 0.139830 O\n0.372925 0.292831 0.384712 O\n0.872925 0.707169 0.115288 O\n0.368730 0.702976 0.098483 O\n0.131270 0.702976 0.598483 O\n0.402769 0.087030 0.872855 O\n0.631270 0.297024 0.901517 O\n0.380707 0.796902 0.360127 O\n0.378093 0.948144 0.635449 O\n0.139643 0.172940 0.631841 O\n0.639643 0.827060 0.868159 O\n0.868730 0.297024 0.401517 O\n0.860357 0.827060 0.368159 O\n0.121907 0.948144 0.135449 O\n0.150894 0.434004 0.114918 O\n0.619293 0.203098 0.639873 O\n0.891269 0.408400 0.639830 O\n0.127075 0.292831 0.884712 O\n0.360357 0.172940 0.131841 O\n0.597231 0.912970 0.127145 O\n0.391269 0.591600 0.860170 O\n",
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{
"id": "mp-1190190",
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"structure_string": "Yb8 Br16\n1.0\n7.051217 0.000000 0.000000\n0.000000 7.286318 0.000000\n0.000000 0.000000 13.809225\nYb Br\n8 16\ndirect\n0.774034 0.547784 0.611779 Yb\n0.225966 0.952216 0.111779 Yb\n0.725966 0.047784 0.388221 Yb\n0.274034 0.452216 0.888221 Yb\n0.225966 0.452216 0.388221 Yb\n0.774034 0.047784 0.888221 Yb\n0.274034 0.952216 0.611779 Yb\n0.725966 0.547784 0.111779 Yb\n0.650205 0.884246 0.706638 Br\n0.349795 0.615754 0.206638 Br\n0.849795 0.384246 0.293362 Br\n0.150205 0.115754 0.793362 Br\n0.349795 0.115754 0.293362 Br\n0.650205 0.384246 0.793362 Br\n0.150205 0.615754 0.706638 Br\n0.849795 0.884246 0.206638 Br\n0.501306 0.736419 0.470794 Br\n0.498694 0.763581 0.970794 Br\n0.998694 0.236419 0.529206 Br\n0.001306 0.263581 0.029206 Br\n0.498694 0.263581 0.529206 Br\n0.501306 0.236419 0.029206 Br\n0.001306 0.763581 0.470794 Br\n0.998694 0.736419 0.970794 Br\n",
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"updated_at": "2021-11-28T01:38:28.424000Z",
"spacegroup": 61
},
{
"id": "mp-1191778",
"created_at": "2022-09-04T14:48:08.584179Z",
"structure_string": "Al18 Fe4\n1.0\n0.103493 0.000000 -6.109242\n0.000000 -6.308299 0.000000\n-8.656802 0.000000 0.638883\nAl Fe\n18 4\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.583757 0.453214 0.231659 Al\n0.416243 0.953214 0.268341 Al\n0.416243 0.546786 0.768341 Al\n0.583757 0.046786 0.731659 Al\n0.920912 0.801018 0.272931 Al\n0.079088 0.301018 0.227069 Al\n0.079088 0.198982 0.727069 Al\n0.920912 0.698982 0.772931 Al\n0.609535 0.686883 0.503935 Al\n0.390465 0.186883 0.996065 Al\n0.390465 0.313117 0.496065 Al\n0.609535 0.813117 0.003935 Al\n0.780323 0.117834 0.453890 Al\n0.219677 0.617834 0.046110 Al\n0.219677 0.882166 0.546110 Al\n0.780323 0.382166 0.953890 Al\n0.736403 0.117928 0.165433 Fe\n0.263597 0.617928 0.334567 Fe\n0.263597 0.882072 0.834567 Fe\n0.736403 0.382072 0.665433 Fe\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Al-Fe",
"density": 3.533546156445344,
"density_atomic": 0.06602507489815491,
"volume": 333.2067405290409,
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"formula_full": "Al18 Fe4",
"formula_reduced": "Al9Fe2",
"formula_anonymous": "A2B9",
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},
{
"id": "mp-1110924",
"created_at": "2022-09-04T14:48:08.593838Z",
"structure_string": "K3 Sb1 Br6\n1.0\n0.000000 5.933807 5.933807\n5.933807 0.000000 5.933807\n5.933807 5.933807 0.000000\nK Sb Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.763534 0.236466 0.236466 Br\n0.236466 0.236466 0.763534 Br\n0.236466 0.763534 0.763534 Br\n0.236466 0.763534 0.236466 Br\n0.763534 0.236466 0.763534 Br\n0.763534 0.763534 0.236466 Br\n",
"nsites": 10,
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],
"chemical_system": "Br-K-Sb",
"density": 2.8551759092173583,
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"volume": 417.859466425951,
"volume_molar": 25.16408524715571,
"formula_full": "K3 Sb1 Br6",
"formula_reduced": "K3SbBr6",
"formula_anonymous": "AB3C6",
"energy": -32.93720917,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:25.475000Z",
"spacegroup": 225
},
{
"id": "mp-1020609",
"created_at": "2022-09-04T14:48:08.596871Z",
"structure_string": "Zn8 Si4 O16\n1.0\n4.849697 0.000000 0.000000\n0.000000 6.099106 0.000000\n0.000000 0.000000 10.437847\nZn Si O\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.485002 0.750000 0.779961 Zn\n0.014998 0.750000 0.279961 Zn\n0.514998 0.250000 0.220039 Zn\n0.985002 0.250000 0.720039 Zn\n0.926001 0.750000 0.596060 Si\n0.573999 0.750000 0.096060 Si\n0.073999 0.250000 0.403940 Si\n0.426001 0.250000 0.903940 Si\n0.263886 0.750000 0.593675 O\n0.236114 0.750000 0.093675 O\n0.736114 0.250000 0.406325 O\n0.763886 0.250000 0.906325 O\n0.716133 0.750000 0.948985 O\n0.783867 0.750000 0.448985 O\n0.283867 0.250000 0.051015 O\n0.216133 0.250000 0.551015 O\n0.779833 0.966264 0.664394 O\n0.720167 0.533736 0.164394 O\n0.220167 0.466264 0.335606 O\n0.279833 0.033736 0.835606 O\n0.220167 0.033736 0.335606 O\n0.279833 0.466264 0.835606 O\n0.779833 0.533736 0.664394 O\n0.720167 0.966264 0.164394 O\n",
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"elements": [
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"Si",
"O"
],
"chemical_system": "O-Si-Zn",
"density": 4.79545242822357,
"density_atomic": 0.09069144422543561,
"volume": 308.73915658900745,
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"formula_full": "Zn8 Si4 O16",
"formula_reduced": "Zn2SiO4",
"formula_anonymous": "AB2C4",
"energy": -177.13223832999998,
"energy_per_atom": -6.326151368928571,
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"energy_uncorrected": -166.14023833,
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"updated_at": "2021-11-28T01:38:33.081000Z",
"spacegroup": 62
}
]
}