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{
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{
"id": "mp-3282",
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"structure_string": "Tb12 Fe20 O48\n1.0\n6.249546 -8.835272 0.000000\n6.249546 8.835272 0.000000\n-6.241288 0.000000 8.841108\nTb Fe O\n12 20 48\ndirect\n0.624359 0.749492 0.875696 Tb\n0.749492 0.875696 0.624359 Tb\n0.875696 0.624359 0.749492 Tb\n0.375641 0.250508 0.124304 Tb\n0.250508 0.124304 0.375641 Tb\n0.124304 0.375641 0.250508 Tb\n0.123014 0.749692 0.376924 Tb\n0.749692 0.376924 0.123014 Tb\n0.376924 0.123014 0.749692 Tb\n0.876986 0.250308 0.623076 Tb\n0.250308 0.623076 0.876986 Tb\n0.623076 0.876986 0.250308 Tb\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.374477 0.752738 0.626677 Fe\n0.752738 0.626677 0.374477 Fe\n0.626677 0.374477 0.752738 Fe\n0.625523 0.247262 0.373323 Fe\n0.247262 0.373323 0.625523 Fe\n0.373323 0.625523 0.247262 Fe\n0.126971 0.249293 0.872832 Fe\n0.249293 0.872832 0.126971 Fe\n0.872832 0.126971 0.249293 Fe\n0.873029 0.750707 0.127168 Fe\n0.750707 0.127168 0.873029 Fe\n0.127168 0.873029 0.750707 Fe\n0.793935 0.972497 0.876785 O\n0.972497 0.876785 0.793935 O\n0.876785 0.793935 0.972497 O\n0.206065 0.027503 0.123215 O\n0.027503 0.123215 0.206065 O\n0.123215 0.206065 0.027503 O\n0.417891 0.797326 0.826607 O\n0.797326 0.826607 0.417891 O\n0.826607 0.417891 0.797326 O\n0.582109 0.202674 0.173393 O\n0.202674 0.173393 0.582109 O\n0.173393 0.582109 0.202674 O\n0.871428 0.085386 0.403619 O\n0.085386 0.403619 0.871428 O\n0.403619 0.871428 0.085386 O\n0.128572 0.914614 0.596381 O\n0.914614 0.596381 0.128572 O\n0.596381 0.128572 0.914614 O\n0.090915 0.672253 0.970595 O\n0.672253 0.970595 0.090915 O\n0.970595 0.090915 0.672253 O\n0.909085 0.327747 0.029405 O\n0.327747 0.029405 0.909085 O\n0.029405 0.909085 0.327747 O\n0.626234 0.529769 0.707965 O\n0.529769 0.707965 0.626234 O\n0.707965 0.626234 0.529769 O\n0.373766 0.470231 0.292035 O\n0.470231 0.292035 0.373766 O\n0.292035 0.373766 0.470231 O\n0.672933 0.704922 0.081456 O\n0.704922 0.081456 0.672933 O\n0.081456 0.672933 0.704922 O\n0.327067 0.295078 0.918544 O\n0.295078 0.918544 0.327067 O\n0.918544 0.327067 0.295078 O\n0.093177 0.419775 0.621376 O\n0.419775 0.621376 0.093177 O\n0.621376 0.093177 0.419775 O\n0.906823 0.580225 0.378624 O\n0.580225 0.378624 0.906823 O\n0.378624 0.906823 0.580225 O\n0.528724 0.824883 0.404828 O\n0.824883 0.404828 0.528724 O\n0.404828 0.528724 0.824883 O\n0.471276 0.175117 0.595172 O\n0.175117 0.595172 0.471276 O\n0.595172 0.471276 0.175117 O\n",
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],
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"density": 6.449254629464114,
"density_atomic": 0.08193791381481269,
"volume": 976.348997373883,
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"formula_full": "Tb12 Fe20 O48",
"formula_reduced": "Tb3Fe5O12",
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"energy": -665.44021747,
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"updated_at": "2021-11-28T01:35:12.577000Z",
"spacegroup": 148
},
{
"id": "mp-542117",
"created_at": "2022-09-04T14:41:07.899127Z",
"structure_string": "Cd6 Se6 O20\n1.0\n5.452259 0.000000 0.000000\n0.000000 8.576968 0.000000\n0.000000 3.470901 10.422593\nCd Se O\n6 6 20\ndirect\n0.749149 0.991085 0.874939 Cd\n0.249149 0.008915 0.125061 Cd\n0.739270 0.975510 0.383826 Cd\n0.239270 0.024490 0.616174 Cd\n0.264558 0.367018 0.796143 Cd\n0.764558 0.632982 0.203857 Cd\n0.775690 0.251641 0.044555 Se\n0.275690 0.748359 0.955445 Se\n0.714190 0.264564 0.574603 Se\n0.214190 0.735436 0.425397 Se\n0.753089 0.650391 0.716539 Se\n0.253089 0.349609 0.283461 Se\n0.871265 0.093944 0.178165 O\n0.371265 0.906056 0.821835 O\n0.605140 0.114002 0.512999 O\n0.105140 0.885998 0.487001 O\n0.926580 0.152113 0.689303 O\n0.426580 0.847887 0.310697 O\n0.546219 0.154745 0.981187 O\n0.046219 0.845255 0.018813 O\n0.015414 0.222415 0.949162 O\n0.515414 0.777585 0.050838 O\n0.461938 0.249744 0.673191 O\n0.961938 0.750256 0.326809 O\n0.956749 0.526124 0.676639 O\n0.456749 0.473876 0.323361 O\n0.560852 0.533840 0.831629 O\n0.060852 0.466160 0.168371 O\n0.588760 0.749353 0.587663 O\n0.088760 0.250647 0.412337 O\n0.903036 0.777225 0.779211 O\n0.403036 0.222775 0.220789 O\n",
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],
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"density": 5.002100482143416,
"density_atomic": 0.06565441432279817,
"volume": 487.4005857803861,
"volume_molar": 9.17248416898731,
"formula_full": "Cd6 Se6 O20",
"formula_reduced": "Cd3Se3O10",
"formula_anonymous": "A3B3C10",
"energy": -169.65247870000002,
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"updated_at": "2021-11-28T01:35:08.544000Z",
"spacegroup": 4
},
{
"id": "mp-1206057",
"created_at": "2022-09-04T14:41:08.517825Z",
"structure_string": "Sr2 Nb1 Al1 O6\n1.0\n-3.938997 -3.938997 0.000000\n-3.938997 0.000000 -3.938997\n0.000000 -3.938997 -3.938997\nSr Nb Al O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Al\n0.744787 0.744787 0.255213 O\n0.255213 0.255213 0.744787 O\n0.744787 0.255213 0.744787 O\n0.255213 0.744787 0.255213 O\n0.255213 0.744787 0.744787 O\n0.744787 0.255213 0.255213 O\n",
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"elements": [
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],
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"density": 5.313454563867059,
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"volume": 122.2325707552347,
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"formula_full": "Sr2 Nb1 Al1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -80.58527036,
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"updated_at": "2021-11-28T01:35:10.139000Z",
"spacegroup": 225
},
{
"id": "mp-19487",
"created_at": "2022-09-04T14:41:07.965703Z",
"structure_string": "Ba8 Mn4 P8 O32\n1.0\n5.413175 0.000000 -0.029113\n0.000000 9.117160 0.000000\n-0.014585 0.000000 16.444727\nBa Mn P O\n8 4 8 32\ndirect\n0.239821 0.657393 0.770425 Ba\n0.260179 0.157394 0.729575 Ba\n0.760178 0.342607 0.229575 Ba\n0.739822 0.842606 0.270425 Ba\n0.796295 0.202128 0.479471 Ba\n0.703705 0.702129 0.020529 Ba\n0.203706 0.797871 0.520529 Ba\n0.296294 0.297871 0.979471 Ba\n0.768301 0.017873 0.864367 Mn\n0.731698 0.517873 0.635633 Mn\n0.268303 0.482127 0.364368 Mn\n0.231698 0.982127 0.135633 Mn\n0.741451 0.895924 0.663027 P\n0.758549 0.395924 0.836973 P\n0.258550 0.104077 0.336973 P\n0.241450 0.604076 0.163027 P\n0.239728 0.904608 0.922086 P\n0.739729 0.595392 0.422086 P\n0.760271 0.095392 0.077914 P\n0.260272 0.404608 0.577914 P\n0.837536 0.989461 0.736498 O\n0.662464 0.489460 0.763502 O\n0.162464 0.010539 0.263501 O\n0.337537 0.510539 0.236498 O\n0.453530 0.887615 0.665773 O\n0.046470 0.387614 0.834227 O\n0.546469 0.112386 0.334226 O\n0.953531 0.612386 0.165774 O\n0.858492 0.739056 0.669632 O\n0.641509 0.239056 0.830368 O\n0.141509 0.260944 0.330368 O\n0.358492 0.760945 0.169632 O\n0.828832 0.967623 0.582311 O\n0.671170 0.467622 0.917689 O\n0.171169 0.032378 0.417689 O\n0.328831 0.532377 0.082311 O\n0.476861 0.851677 0.876504 O\n0.023137 0.351678 0.623496 O\n0.523138 0.148323 0.123496 O\n0.976862 0.648322 0.376504 O\n0.790379 0.598043 0.514041 O\n0.709621 0.098044 0.985959 O\n0.209622 0.401956 0.485959 O\n0.290378 0.901956 0.014041 O\n0.520829 0.698588 0.399300 O\n0.979170 0.198588 0.100700 O\n0.168782 0.060001 0.888962 O\n0.020829 0.801412 0.899299 O\n0.668783 0.439999 0.388962 O\n0.831217 0.939999 0.111038 O\n0.331218 0.560001 0.611038 O\n0.479170 0.301412 0.600701 O\n",
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"formula_full": "Ba8 Mn4 P8 O32",
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},
{
"id": "mp-1079163",
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"structure_string": "Mg7 Nb1\n1.0\n0.000000 4.391349 4.391349\n4.391349 0.000000 4.391349\n4.391349 4.391349 0.000000\nMg Nb\n7 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Nb\n",
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"formula_full": "Mg7 Nb1",
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},
{
"id": "mp-706655",
"created_at": "2022-09-04T14:41:04.629678Z",
"structure_string": "Na8 B16 H32 O44\n1.0\n9.193626 0.000000 0.000000\n0.000000 7.123121 0.000000\n0.000000 5.122505 14.940624\nNa B H O\n8 16 32 44\ndirect\n0.964180 0.680535 0.810064 Na\n0.464180 0.319465 0.689936 Na\n0.035820 0.319465 0.189936 Na\n0.535820 0.680535 0.310064 Na\n0.870804 0.811757 0.572440 Na\n0.370804 0.188243 0.927560 Na\n0.129196 0.188243 0.427560 Na\n0.629196 0.811757 0.072440 Na\n0.670680 0.445987 0.921025 B\n0.170680 0.554013 0.578975 B\n0.329320 0.554013 0.078975 B\n0.829320 0.445987 0.421025 B\n0.733524 0.446168 0.767659 B\n0.233524 0.553832 0.732341 B\n0.266476 0.553832 0.232341 B\n0.766476 0.446168 0.267659 B\n0.982171 0.427811 0.699480 B\n0.482171 0.572189 0.800520 B\n0.017829 0.572189 0.300520 B\n0.517829 0.427811 0.199480 B\n0.816773 0.132795 0.741363 B\n0.316773 0.867205 0.758637 B\n0.183227 0.867205 0.258637 B\n0.683227 0.132795 0.241363 B\n0.601753 0.736636 0.633107 H\n0.101753 0.263364 0.866893 H\n0.398247 0.263364 0.366893 H\n0.898247 0.736636 0.133107 H\n0.694180 0.890652 0.751630 H\n0.194180 0.109348 0.748370 H\n0.305820 0.109348 0.248370 H\n0.805820 0.890652 0.251630 H\n0.624606 0.050014 0.873981 H\n0.124606 0.949986 0.626019 H\n0.375394 0.949986 0.126019 H\n0.875394 0.050014 0.373981 H\n0.871591 0.435876 0.545603 H\n0.371591 0.564124 0.954397 H\n0.128409 0.564124 0.454397 H\n0.628409 0.435876 0.045603 H\n0.517313 0.880572 0.878721 H\n0.017313 0.119428 0.621279 H\n0.482687 0.119428 0.121279 H\n0.982687 0.880572 0.378721 H\n0.616820 0.292867 0.544311 H\n0.116820 0.707133 0.955689 H\n0.383180 0.707133 0.455689 H\n0.883180 0.292867 0.044311 H\n0.969515 0.785557 0.984818 H\n0.469515 0.214443 0.515182 H\n0.030485 0.214443 0.015182 H\n0.530485 0.785557 0.484818 H\n0.584127 0.966819 0.577485 H\n0.084127 0.033181 0.922515 H\n0.415873 0.033181 0.422515 H\n0.915873 0.966819 0.077485 H\n0.526950 0.485267 0.897217 O\n0.026950 0.514733 0.602783 O\n0.473050 0.514733 0.102783 O\n0.973050 0.485267 0.397217 O\n0.598294 0.556973 0.739410 O\n0.098294 0.443027 0.760590 O\n0.401706 0.443027 0.260590 O\n0.901706 0.556973 0.239410 O\n0.708206 0.231947 0.768920 O\n0.208206 0.768053 0.731080 O\n0.291794 0.768053 0.231080 O\n0.791794 0.231947 0.268920 O\n0.850616 0.534381 0.707070 O\n0.350616 0.465619 0.792930 O\n0.149384 0.465619 0.292930 O\n0.649384 0.534381 0.207070 O\n0.951735 0.210967 0.713537 O\n0.451735 0.789033 0.786463 O\n0.048265 0.789033 0.286463 O\n0.548265 0.210967 0.213537 O\n0.794112 0.939417 0.740563 O\n0.294112 0.060583 0.759437 O\n0.205888 0.060583 0.259437 O\n0.705888 0.939417 0.240563 O\n0.789308 0.412706 0.509536 O\n0.289308 0.587294 0.990464 O\n0.210692 0.587294 0.490464 O\n0.710692 0.412706 0.009536 O\n0.527860 0.214602 0.568447 O\n0.027860 0.785398 0.931553 O\n0.472140 0.785398 0.431553 O\n0.972140 0.214602 0.068447 O\n0.774993 0.435332 0.861381 O\n0.274993 0.564668 0.638619 O\n0.225007 0.564668 0.138619 O\n0.725007 0.435332 0.361381 O\n0.558128 0.955740 0.916079 O\n0.058128 0.044260 0.583921 O\n0.441872 0.044260 0.083921 O\n0.941872 0.955740 0.416079 O\n0.618806 0.838336 0.572854 O\n0.118806 0.161664 0.927146 O\n0.381194 0.161664 0.427146 O\n0.881194 0.838336 0.072854 O\n",
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