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{
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{
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"structure_string": "K1 Nb1 O3\n1.0\n2.911828 -2.929781 0.000000\n2.911828 2.929781 0.000000\n0.000000 0.000000 4.017551\nK Nb O\n1 1 3\ndirect\n0.489831 0.510169 0.500000 K\n0.004844 0.995156 0.000000 Nb\n0.971609 0.537976 0.000000 O\n0.462024 0.028391 0.000000 O\n0.963692 0.036308 0.500000 O\n",
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{
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"structure_string": "B6 O9\n1.0\n2.201288 -3.812742 0.000000\n2.201288 3.812742 0.000000\n0.000000 0.000000 8.815268\nB O\n6 9\ndirect\n0.782149 0.597246 0.775907 B\n0.815098 0.217851 0.442574 B\n0.402754 0.184902 0.109241 B\n0.217851 0.815098 0.557426 B\n0.597246 0.782149 0.224093 B\n0.184902 0.402754 0.890759 B\n0.124633 0.533824 0.462426 O\n0.466176 0.590809 0.795760 O\n0.409191 0.875367 0.129093 O\n0.000000 0.821068 0.666667 O\n0.821068 0.000000 0.333333 O\n0.178932 0.178932 0.000000 O\n0.533824 0.124633 0.537574 O\n0.590809 0.466176 0.204240 O\n0.875367 0.409191 0.870907 O\n",
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"formula_full": "B6 O9",
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"updated_at": "2021-11-28T01:35:50.872000Z",
"spacegroup": 152
},
{
"id": "mp-29095",
"created_at": "2022-09-04T14:42:39.297065Z",
"structure_string": "H16 S4 O20\n1.0\n7.069545 0.000000 0.000000\n0.000000 7.478294 0.000000\n0.000000 2.519761 7.799794\nH S O\n16 4 20\ndirect\n0.336834 0.765105 0.294935 H\n0.836834 0.234895 0.205065 H\n0.663166 0.234895 0.705065 H\n0.163166 0.765105 0.794935 H\n0.877450 0.280209 0.777298 H\n0.377450 0.719791 0.722702 H\n0.203568 0.585746 0.412500 H\n0.703568 0.414254 0.087500 H\n0.796432 0.414254 0.587500 H\n0.296432 0.585746 0.912500 H\n0.816758 0.886568 0.607017 H\n0.316758 0.113432 0.892983 H\n0.183242 0.113432 0.392983 H\n0.683242 0.886568 0.107017 H\n0.122550 0.719791 0.222702 H\n0.622550 0.280209 0.277298 H\n0.653119 0.746459 0.461192 S\n0.153119 0.253541 0.038808 S\n0.346881 0.253541 0.538808 S\n0.846881 0.746459 0.961192 S\n0.509088 0.668591 0.591767 O\n0.754173 0.924417 0.993492 O\n0.245827 0.075583 0.006508 O\n0.745827 0.924417 0.493492 O\n0.297065 0.720411 0.825914 O\n0.797065 0.279589 0.674086 O\n0.702935 0.279589 0.174086 O\n0.202935 0.720411 0.325914 O\n0.490912 0.331409 0.408233 O\n0.990912 0.668591 0.091767 O\n0.805323 0.611838 0.464639 O\n0.305323 0.388162 0.035361 O\n0.194677 0.388162 0.535361 O\n0.694677 0.611838 0.964639 O\n0.566679 0.824621 0.288793 O\n0.066679 0.175379 0.211207 O\n0.433321 0.175379 0.711207 O\n0.933321 0.824621 0.788793 O\n0.254173 0.075583 0.506508 O\n0.009088 0.331409 0.908233 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"H",
"S",
"O"
],
"chemical_system": "H-O-S",
"density": 1.8699966783431756,
"density_atomic": 0.09700248507419125,
"volume": 412.36056962258704,
"volume_molar": 6.2082334853524985,
"formula_full": "H16 S4 O20",
"formula_reduced": "H4SO5",
"formula_anonymous": "AB4C5",
"energy": -229.06662954,
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"updated_at": "2021-11-28T01:35:50.678000Z",
"spacegroup": 14
},
{
"id": "mp-755346",
"created_at": "2022-09-04T14:42:28.249744Z",
"structure_string": "Li10 B2 O8\n1.0\n4.574808 0.000000 0.000000\n0.000000 5.974884 0.000000\n0.000000 0.000000 6.090521\nLi B O\n10 2 8\ndirect\n0.258102 0.760120 0.801986 Li\n0.258102 0.239880 0.801986 Li\n0.822234 0.500000 0.000000 Li\n0.258102 0.760120 0.198014 Li\n0.258102 0.239880 0.198014 Li\n0.741898 0.739880 0.301986 Li\n0.741898 0.260120 0.301986 Li\n0.177766 0.000000 0.500000 Li\n0.741898 0.739880 0.698014 Li\n0.741898 0.260120 0.698014 Li\n0.779290 0.000000 0.000000 B\n0.220710 0.500000 0.500000 B\n0.966793 0.000000 0.791707 O\n0.595162 0.787275 0.000000 O\n0.595162 0.212725 0.000000 O\n0.966793 0.000000 0.208293 O\n0.033207 0.500000 0.291707 O\n0.404838 0.712725 0.500000 O\n0.404838 0.287275 0.500000 O\n0.033207 0.500000 0.708293 O\n",
"nsites": 20,
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"elements": [
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 2.1846926813847496,
"density_atomic": 0.12013600912751848,
"volume": 166.4779789610872,
"volume_molar": 5.012769113719929,
"formula_full": "Li10 B2 O8",
"formula_reduced": "Li5BO4",
"formula_anonymous": "AB4C5",
"energy": -119.11459621,
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"band_gap": 5.184900000000001,
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"updated_at": "2021-11-28T01:35:52.306000Z",
"spacegroup": 59
},
{
"id": "mp-1193134",
"created_at": "2022-09-04T14:42:52.550811Z",
"structure_string": "Gd4 Mo4 Br4 O16\n1.0\n6.975854 0.000000 0.000000\n-0.300309 7.372615 0.000000\n-3.299484 -3.283296 10.197454\nGd Mo Br O\n4 4 4 16\ndirect\n0.641999 0.123610 0.730130 Gd\n0.358001 0.876390 0.269870 Gd\n0.394868 0.647322 0.769291 Gd\n0.605132 0.352678 0.230709 Gd\n0.736083 0.815687 0.134116 Mo\n0.263917 0.184313 0.865884 Mo\n0.774663 0.591028 0.630851 Mo\n0.225337 0.408972 0.369149 Mo\n0.258104 0.982087 0.516377 Br\n0.741896 0.017913 0.483623 Br\n0.197071 0.716862 0.981475 Br\n0.802929 0.283138 0.018525 Br\n0.673521 0.727865 0.960672 O\n0.326479 0.272135 0.039328 O\n0.003273 0.865431 0.206936 O\n0.996727 0.134569 0.793064 O\n0.625587 0.654604 0.200478 O\n0.374413 0.345396 0.799522 O\n0.389019 0.976613 0.818141 O\n0.610981 0.023387 0.181859 O\n0.042141 0.637224 0.677341 O\n0.957859 0.362776 0.322659 O\n0.698896 0.422888 0.703239 O\n0.301104 0.577112 0.296761 O\n0.678345 0.505821 0.455879 O\n0.321655 0.494179 0.544121 O\n0.659848 0.797365 0.700629 O\n0.340152 0.202635 0.299371 O\n",
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"elements": [
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"Mo",
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],
"chemical_system": "Br-Gd-Mo-O",
"density": 5.029086389796394,
"density_atomic": 0.053388453195217886,
"volume": 524.4579740419979,
"volume_molar": 11.279856222804778,
"formula_full": "Gd4 Mo4 Br4 O16",
"formula_reduced": "GdMoBrO4",
"formula_anonymous": "ABCD4",
"energy": -257.59521322,
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"updated_at": "2021-11-28T01:35:54.254000Z",
"spacegroup": 2
},
{
"id": "mp-4446",
"created_at": "2022-09-04T14:42:55.375045Z",
"structure_string": "Sr72 Ga48 O144\n1.0\n16.304775 0.000000 0.000000\n0.000000 16.304775 0.000000\n0.000000 0.000000 16.304775\nO Ga Sr\n144 48 72\ndirect\n0.279725 0.123205 0.005300 O\n0.005300 0.279725 0.123205 O\n0.123205 0.005300 0.279725 O\n0.376795 0.994700 0.779725 O\n0.505300 0.220275 0.876795 O\n0.876795 0.505300 0.220275 O\n0.494700 0.720275 0.623205 O\n0.994700 0.779725 0.376795 O\n0.623205 0.494700 0.720275 O\n0.779725 0.376795 0.994700 O\n0.720275 0.623205 0.494700 O\n0.220275 0.876795 0.505300 O\n0.720275 0.876795 0.994700 O\n0.994700 0.720275 0.876795 O\n0.876795 0.994700 0.720275 O\n0.623205 0.005300 0.220275 O\n0.494700 0.779725 0.123205 O\n0.123205 0.494700 0.779725 O\n0.505300 0.279725 0.376795 O\n0.005300 0.220275 0.623205 O\n0.376795 0.505300 0.279725 O\n0.220275 0.623205 0.005300 O\n0.279725 0.376795 0.505300 O\n0.779725 0.123205 0.494700 O\n0.481891 0.130421 0.251605 O\n0.251605 0.481891 0.130421 O\n0.130421 0.251605 0.481891 O\n0.369579 0.748395 0.981891 O\n0.751605 0.018109 0.869579 O\n0.869579 0.751605 0.018109 O\n0.248395 0.518109 0.630421 O\n0.748395 0.981891 0.369579 O\n0.630421 0.248395 0.518109 O\n0.981891 0.369579 0.748395 O\n0.518109 0.630421 0.248395 O\n0.018109 0.869579 0.751605 O\n0.518109 0.869579 0.748395 O\n0.748395 0.518109 0.869579 O\n0.869579 0.748395 0.518109 O\n0.630421 0.251605 0.018109 O\n0.248395 0.981891 0.130421 O\n0.130421 0.248395 0.981891 O\n0.751605 0.481891 0.369579 O\n0.251605 0.018109 0.630421 O\n0.369579 0.751605 0.481891 O\n0.018109 0.630421 0.251605 O\n0.481891 0.369579 0.751605 O\n0.981891 0.130421 0.248395 O\n0.266078 0.280485 0.103126 O\n0.103126 0.266078 0.280485 O\n0.280485 0.103126 0.266078 O\n0.219515 0.896874 0.766078 O\n0.603126 0.233922 0.719515 O\n0.719515 0.603126 0.233922 O\n0.396874 0.733922 0.780485 O\n0.896874 0.766078 0.219515 O\n0.780485 0.396874 0.733922 O\n0.766078 0.219515 0.896874 O\n0.733922 0.780485 0.396874 O\n0.233922 0.719515 0.603126 O\n0.733922 0.719515 0.896874 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O\n0.024835 0.650643 0.511147 O\n0.488853 0.524835 0.849357 O\n0.650643 0.511147 0.024835 O\n0.849357 0.488853 0.524835 O\n0.349357 0.011147 0.475165 O\n0.849357 0.011147 0.024835 O\n0.024835 0.849357 0.011147 O\n0.011147 0.024835 0.849357 O\n0.488853 0.975165 0.349357 O\n0.524835 0.650643 0.988853 O\n0.988853 0.524835 0.650643 O\n0.475165 0.150643 0.511147 O\n0.975165 0.349357 0.488853 O\n0.511147 0.475165 0.150643 O\n0.349357 0.488853 0.975165 O\n0.150643 0.511147 0.475165 O\n0.650643 0.988853 0.524835 O\n0.251819 0.012150 0.017817 Ga\n0.017817 0.251819 0.012150 Ga\n0.012150 0.017817 0.251819 Ga\n0.487850 0.982183 0.751819 Ga\n0.517817 0.248181 0.987850 Ga\n0.987850 0.517817 0.248181 Ga\n0.482183 0.748181 0.512150 Ga\n0.982183 0.751819 0.487850 Ga\n0.512150 0.482183 0.748181 Ga\n0.751819 0.487850 0.982183 Ga\n0.748181 0.512150 0.482183 Ga\n0.248181 0.987850 0.517817 Ga\n0.748181 0.987850 0.982183 Ga\n0.982183 0.748181 0.987850 Ga\n0.987850 0.982183 0.748181 Ga\n0.512150 0.017817 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