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{
"id": "mp-568396",
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"structure_string": "Ba8 Fe16 Br64\n1.0\n11.512828 0.000000 0.000000\n0.000000 13.486960 0.000000\n0.000000 0.000000 22.271641\nBa Fe Br\n8 16 64\ndirect\n0.152149 0.470620 0.387609 Ba\n0.652149 0.529380 0.112391 Ba\n0.347851 0.470620 0.887609 Ba\n0.152149 0.970620 0.112391 Ba\n0.847851 0.029380 0.887609 Ba\n0.847851 0.529380 0.612391 Ba\n0.652149 0.029380 0.387609 Ba\n0.347851 0.970620 0.612391 Ba\n0.110989 0.029993 0.753409 Fe\n0.389011 0.529993 0.246591 Fe\n0.776187 0.270988 0.495653 Fe\n0.723813 0.770988 0.504347 Fe\n0.276187 0.729012 0.004347 Fe\n0.776187 0.770988 0.004347 Fe\n0.389011 0.029993 0.253409 Fe\n0.723813 0.270988 0.995653 Fe\n0.276187 0.229012 0.495653 Fe\n0.223813 0.729012 0.504347 Fe\n0.889011 0.970007 0.246591 Fe\n0.610989 0.970007 0.746591 Fe\n0.610989 0.470007 0.753409 Fe\n0.223813 0.229012 0.995653 Fe\n0.110989 0.529993 0.746591 Fe\n0.889011 0.470007 0.253409 Fe\n0.285654 0.115373 0.733580 Br\n0.613812 0.056917 0.654359 Br\n0.816556 0.783419 0.598027 Br\n0.683444 0.283419 0.401973 Br\n0.183444 0.716581 0.098027 Br\n0.113812 0.443083 0.654359 Br\n0.683731 0.601248 0.490822 Br\n0.045763 0.357912 0.261531 Br\n0.449312 0.630274 0.000825 Br\n0.454237 0.357912 0.761531 Br\n0.954237 0.142088 0.761531 Br\n0.316556 0.716581 0.598027 Br\n0.162309 0.663013 0.926439 Br\n0.113812 0.943083 0.845641 Br\n0.214346 0.615373 0.266420 Br\n0.089510 0.916590 0.673062 Br\n0.545763 0.142088 0.261531 Br\n0.886188 0.556917 0.345641 Br\n0.662309 0.336987 0.573561 Br\n0.386188 0.943083 0.345641 Br\n0.816269 0.101248 0.509178 Br\n0.683444 0.783419 0.098027 Br\n0.816269 0.601248 0.990822 Br\n0.589510 0.583410 0.673062 Br\n0.316269 0.398752 0.509178 Br\n0.785654 0.884627 0.766420 Br\n0.089510 0.416590 0.826938 Br\n0.949312 0.869726 0.000825 Br\n0.050688 0.130274 0.999175 Br\n0.410490 0.916590 0.173062 Br\n0.886188 0.056917 0.154359 Br\n0.183731 0.898752 0.490822 Br\n0.662309 0.836987 0.926439 Br\n0.545763 0.642088 0.238469 Br\n0.183731 0.398752 0.009178 Br\n0.589510 0.083410 0.826938 Br\n0.410490 0.416590 0.326938 Br\n0.316556 0.216581 0.901973 Br\n0.337691 0.663013 0.426439 Br\n0.337691 0.163013 0.073561 Br\n0.285654 0.615373 0.766420 Br\n0.954237 0.642088 0.738469 Br\n0.449312 0.130274 0.499175 Br\n0.050688 0.630274 0.500825 Br\n0.162309 0.163013 0.573561 Br\n0.910490 0.083410 0.326938 Br\n0.683731 0.101248 0.009178 Br\n0.910490 0.583410 0.173062 Br\n0.183444 0.216581 0.401973 Br\n0.454237 0.857912 0.738469 Br\n0.045763 0.857912 0.238469 Br\n0.949312 0.369726 0.499175 Br\n0.550688 0.369726 0.999175 Br\n0.785654 0.384627 0.733580 Br\n0.714346 0.884627 0.266420 Br\n0.550688 0.869726 0.500825 Br\n0.214346 0.115373 0.233580 Br\n0.837691 0.836987 0.426439 Br\n0.613812 0.556917 0.845641 Br\n0.837691 0.336987 0.073561 Br\n0.386188 0.443083 0.154359 Br\n0.316269 0.898752 0.990822 Br\n0.816556 0.283419 0.901973 Br\n0.714346 0.384627 0.233580 Br\n",
"nsites": 88,
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"elements": [
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"volume": 3458.185642674774,
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"formula_full": "Ba8 Fe16 Br64",
"formula_reduced": "Ba(FeBr4)2",
"formula_anonymous": "AB2C8",
"energy": -377.06556091,
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"updated_at": "2021-11-28T01:38:49.729000Z",
"spacegroup": 61
},
{
"id": "mp-1193185",
"created_at": "2022-09-04T14:42:57.041204Z",
"structure_string": "Ba2 Fe2 B2 P4 O18\n1.0\n5.354722 0.000000 0.000000\n1.416333 8.049912 0.000000\n0.330380 0.155830 8.228118\nBa Fe B P O\n2 2 2 4 18\ndirect\n0.724330 0.129546 0.310573 Ba\n0.275670 0.870454 0.689427 Ba\n0.273628 0.789074 0.193466 Fe\n0.726372 0.210926 0.806534 Fe\n0.120091 0.457182 0.256562 B\n0.879909 0.542818 0.743438 B\n0.205151 0.303066 0.572945 P\n0.794849 0.696934 0.427055 P\n0.222826 0.182130 0.057111 P\n0.777174 0.817870 0.942889 P\n0.454726 0.196408 0.630755 O\n0.545274 0.803592 0.369245 O\n0.010297 0.801925 0.417165 O\n0.989703 0.198075 0.582835 O\n0.135107 0.467094 0.668951 O\n0.864893 0.532906 0.331049 O\n0.269199 0.348375 0.391763 O\n0.730801 0.651625 0.608237 O\n0.078864 0.137452 0.912499 O\n0.921136 0.862548 0.087501 O\n0.492966 0.211362 0.009587 O\n0.507034 0.788638 0.990413 O\n0.246513 0.046376 0.196028 O\n0.753487 0.953624 0.803972 O\n0.052114 0.337565 0.137849 O\n0.947886 0.662435 0.862151 O\n0.269020 0.566195 0.191675 O\n0.730980 0.433805 0.808325 O\n",
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"elements": [
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"B",
"P",
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],
"chemical_system": "B-Ba-Fe-O-P",
"density": 3.8384426584731965,
"density_atomic": 0.07894587791867926,
"volume": 354.6733627921942,
"volume_molar": 7.628188980561215,
"formula_full": "Ba2 Fe2 B2 P4 O18",
"formula_reduced": "BaFeBP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -221.85532214,
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"updated_at": "2021-11-28T01:35:59.159000Z",
"spacegroup": 2
},
{
"id": "mp-1227957",
"created_at": "2022-09-04T14:45:19.374607Z",
"structure_string": "Ba1 Fe1 As2 Ru1\n1.0\n-2.047432 2.047432 6.323553\n2.047432 -2.047432 6.323553\n2.047432 2.047432 -6.323553\nBa Fe As Ru\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Fe\n0.651036 0.651036 0.000000 As\n0.348964 0.348964 0.000000 As\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
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"formula_full": "Ba1 Fe1 As2 Ru1",
"formula_reduced": "BaFeAs2Ru",
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"energy": -31.92363508,
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"updated_at": "2021-11-28T01:37:05.348000Z",
"spacegroup": 119
},
{
"id": "mp-1232847",
"created_at": "2022-09-04T14:42:18.259020Z",
"structure_string": "Ba2 Fe4 As4\n1.0\n-0.000727 -2.782364 -2.782941\n6.580622 -0.014335 -2.766285\n0.033175 -5.576941 5.578157\nBa Fe As\n2 4 4\ndirect\n0.000013 0.999968 0.499944 Ba\n0.999993 0.000025 0.000034 Ba\n0.251903 0.496586 0.624217 Fe\n0.748133 0.503355 0.375898 Fe\n0.249223 0.501378 0.117707 Fe\n0.750794 0.498645 0.882148 Fe\n0.654141 0.692400 0.672802 As\n0.646693 0.706740 0.182226 As\n0.345830 0.307640 0.327182 As\n0.353276 0.293262 0.817841 As\n",
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"elements": [
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"formula_full": "Ba2 Fe4 As4",
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},
{
"id": "mp-568961",
"created_at": "2022-09-04T14:40:10.723201Z",
"structure_string": "Ba2 Fe4 As4\n1.0\n0.000013 -0.000018 5.600425\n6.444864 2.847372 0.000005\n0.000569 5.693443 -0.000018\nBa Fe As\n2 4 4\ndirect\n0.999967 0.000001 0.999999 Ba\n0.500034 0.999999 0.500001 Ba\n0.249942 0.499998 0.000000 Fe\n0.750060 0.500003 0.999999 Fe\n0.749939 0.499997 0.499999 Fe\n0.250059 0.500001 0.500001 Fe\n0.500068 0.701329 0.149242 As\n0.999927 0.701327 0.649270 As\n0.999932 0.298673 0.350730 As\n0.500073 0.298671 0.850759 As\n",
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"density": 6.446281283688921,
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"formula_full": "Ba2 Fe4 As4",
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"spacegroup": 139
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{
"id": "mp-1228771",
"created_at": "2022-09-04T14:44:19.157634Z",
"structure_string": "Ba2 Fe10 Bi8 O30\n1.0\n2.825974 9.513265 0.000000\n-2.825974 9.513265 0.000000\n0.000000 6.860369 12.034234\nBa Fe Bi O\n2 10 8 30\ndirect\n0.377612 0.390260 0.151557 Ba\n0.390260 0.377612 0.651557 Ba\n0.574065 0.584049 0.104929 Fe\n0.382339 0.388999 0.897751 Fe\n0.183901 0.178244 0.707206 Fe\n0.990791 0.982842 0.504691 Fe\n0.782585 0.780915 0.306891 Fe\n0.982842 0.990791 0.004691 Fe\n0.780915 0.782585 0.806891 Fe\n0.584049 0.574065 0.604929 Fe\n0.388999 0.382339 0.397751 Fe\n0.178244 0.183901 0.207206 Fe\n0.205387 0.196694 0.957884 Bi\n0.016886 0.993633 0.749459 Bi\n0.813670 0.804013 0.541599 Bi\n0.596372 0.614041 0.349108 Bi\n0.804013 0.813670 0.041599 Bi\n0.614041 0.596372 0.849108 Bi\n0.196694 0.205387 0.457884 Bi\n0.993633 0.016886 0.249459 Bi\n0.742836 0.603401 0.451900 O\n0.906888 0.835889 0.650243 O\n0.144402 0.999631 0.848771 O\n0.334628 0.209528 0.056274 O\n0.553767 0.401871 0.250527 O\n0.437088 0.988484 0.290492 O\n0.665749 0.166111 0.471089 O\n0.838904 0.387043 0.691020 O\n0.051350 0.571367 0.886097 O\n0.231244 0.816538 0.081310 O\n0.932887 0.522640 0.232967 O\n0.147984 0.705709 0.439718 O\n0.325320 0.926531 0.632185 O\n0.546814 0.101653 0.848140 O\n0.746459 0.327986 0.022193 O\n0.101653 0.546814 0.348140 O\n0.327986 0.746459 0.522193 O\n0.522640 0.932887 0.732967 O\n0.705709 0.147984 0.939718 O\n0.926531 0.325320 0.132185 O\n0.571367 0.051350 0.386097 O\n0.816538 0.231244 0.581310 O\n0.988484 0.437088 0.790492 O\n0.166111 0.665749 0.971089 O\n0.387043 0.838904 0.191020 O\n0.835889 0.906888 0.150243 O\n0.999631 0.144402 0.348771 O\n0.209528 0.334628 0.556274 O\n0.401871 0.553767 0.750527 O\n0.603401 0.742836 0.951900 O\n",
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"elements": [
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"volume": 647.0624591958147,
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"formula_full": "Ba2 Fe10 Bi8 O30",
"formula_reduced": "BaFe5Bi4O15",
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"spacegroup": 9
},
{
"id": "mp-1228094",
"created_at": "2022-09-04T14:45:28.014650Z",
"structure_string": "Ba2 Fe8 Sn4 O22\n1.0\n3.038050 -5.259165 0.000000\n3.038050 5.259165 0.000000\n0.000000 0.000000 13.683463\nBa Fe Sn O\n2 8 4 22\ndirect\n0.663100 0.336900 0.750000 Ba\n0.336900 0.663100 0.250000 Ba\n0.670133 0.329867 0.250000 Fe\n0.329867 0.670133 0.750000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.997568 0.002432 0.860849 Sn\n0.002432 0.997568 0.139151 Sn\n0.997568 0.002432 0.639151 Sn\n0.002432 0.997568 0.360849 Sn\n0.821138 0.178862 0.920605 O\n0.178862 0.821138 0.079395 O\n0.821138 0.178862 0.579395 O\n0.178862 0.821138 0.420605 O\n0.145736 0.854264 0.750000 O\n0.854264 0.145736 0.250000 O\n0.696750 0.855710 0.750000 O\n0.855710 0.696750 0.250000 O\n0.303250 0.144290 0.250000 O\n0.144290 0.303250 0.750000 O\n0.822806 0.647742 0.920166 O\n0.647742 0.822806 0.079834 O\n0.822806 0.647742 0.579834 O\n0.647742 0.822806 0.420166 O\n0.177194 0.352258 0.079834 O\n0.352258 0.177194 0.920166 O\n0.177194 0.352258 0.420166 O\n0.352258 0.177194 0.579834 O\n0.667201 0.332799 0.414793 O\n0.332799 0.667201 0.585207 O\n0.667201 0.332799 0.085207 O\n0.332799 0.667201 0.914793 O\n",
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"formula_full": "Ba2 Fe8 Sn4 O22",
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{
"id": "mp-1229071",
"created_at": "2022-09-04T14:39:57.757771Z",
"structure_string": "Ba2 Fe8 Sn4 O22\n1.0\n3.067572 -5.228679 0.000000\n3.067572 5.228679 0.000000\n0.000000 0.000000 13.769466\nBa Fe Sn O\n2 8 4 22\ndirect\n0.663868 0.336132 0.750000 Ba\n0.336132 0.663868 0.250000 Ba\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.664080 0.335920 0.250000 Fe\n0.335920 0.664080 0.750000 Fe\n0.002145 0.997855 0.851193 Fe\n0.997855 0.002145 0.148807 Fe\n0.002145 0.997855 0.648807 Fe\n0.997855 0.002145 0.351193 Fe\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.848226 0.151774 0.250000 O\n0.151774 0.848226 0.750000 O\n0.654657 0.823114 0.081371 O\n0.823114 0.654657 0.918629 O\n0.654657 0.823114 0.418629 O\n0.823114 0.654657 0.581371 O\n0.345343 0.176886 0.918629 O\n0.176886 0.345343 0.081371 O\n0.345343 0.176886 0.581371 O\n0.176886 0.345343 0.418629 O\n0.664803 0.335197 0.415802 O\n0.335197 0.664803 0.584198 O\n0.664803 0.335197 0.084198 O\n0.335197 0.664803 0.915802 O\n0.826830 0.173170 0.583333 O\n0.173170 0.826830 0.416667 O\n0.826830 0.173170 0.916667 O\n0.173170 0.826830 0.083333 O\n0.699141 0.852521 0.750000 O\n0.852521 0.699141 0.250000 O\n0.300859 0.147479 0.250000 O\n0.147479 0.300859 0.750000 O\n",
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"elements": [
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"volume": 441.7065496250159,
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"formula_full": "Ba2 Fe8 Sn4 O22",
"formula_reduced": "BaFe4Sn2O11",
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