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"structure_string": "Cu8 Se4 O16\n1.0\n5.978929 0.000000 0.000000\n0.000000 7.083881 -0.273800\n0.000000 -0.010302 8.453628\nCu Se O\n8 4 16\ndirect\n0.698759 0.252615 0.757610 Cu\n0.198759 0.247385 0.742390 Cu\n0.301241 0.747385 0.242390 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.801241 0.752615 0.257610 Cu\n0.576309 0.733467 0.898204 Se\n0.423691 0.266534 0.101797 Se\n0.076309 0.766534 0.601797 Se\n0.923692 0.233466 0.398204 Se\n0.210495 0.418344 0.163270 O\n0.433229 0.316970 0.898196 O\n0.710495 0.081656 0.336730 O\n0.214939 0.552673 0.600879 O\n0.040445 0.752917 0.095167 O\n0.066771 0.816970 0.398196 O\n0.785061 0.447327 0.399121 O\n0.285061 0.052673 0.100879 O\n0.289505 0.918344 0.663270 O\n0.789505 0.581656 0.836730 O\n0.540445 0.747083 0.404833 O\n0.933229 0.183030 0.601804 O\n0.566771 0.683030 0.101804 O\n0.714939 0.947327 0.899121 O\n0.959555 0.247083 0.904833 O\n0.459555 0.252917 0.595167 O\n",
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{
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"structure_string": "Bi4 B12 O24\n1.0\n4.307703 0.000000 0.000000\n0.000000 4.482802 0.000000\n0.000000 0.000000 18.539964\nBi B O\n4 12 24\ndirect\n0.311907 0.158856 0.661448 Bi\n0.811907 0.841143 0.338552 Bi\n0.811907 0.158856 0.838552 Bi\n0.311907 0.841143 0.161448 Bi\n0.381090 0.175307 0.001655 B\n0.881089 0.175307 0.498345 B\n0.831558 0.364704 0.212697 B\n0.355191 0.672001 0.927280 B\n0.831558 0.635296 0.712697 B\n0.881089 0.824693 0.998345 B\n0.331559 0.635296 0.787303 B\n0.855191 0.672001 0.572720 B\n0.331559 0.364704 0.287303 B\n0.381090 0.824693 0.501655 B\n0.355191 0.327998 0.427280 B\n0.855191 0.327998 0.072720 B\n0.012029 0.745187 0.775985 O\n0.524059 0.263028 0.068151 O\n0.929227 0.361719 0.560147 O\n0.024060 0.263028 0.431849 O\n0.512028 0.254812 0.224015 O\n0.929227 0.638281 0.060147 O\n0.337933 0.690509 0.288656 O\n0.964150 0.242613 0.145803 O\n0.837933 0.309490 0.711344 O\n0.012029 0.254812 0.275985 O\n0.024060 0.736972 0.931849 O\n0.464150 0.757386 0.854197 O\n0.026950 0.128087 0.017876 O\n0.464150 0.242613 0.354197 O\n0.524059 0.736972 0.568151 O\n0.429227 0.361719 0.939853 O\n0.837933 0.690509 0.211344 O\n0.526950 0.128087 0.482124 O\n0.337933 0.309490 0.788656 O\n0.526950 0.871912 0.982124 O\n0.429227 0.638281 0.439853 O\n0.026950 0.871912 0.517876 O\n0.512028 0.745187 0.724015 O\n0.964150 0.757386 0.645803 O\n",
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"structure_string": "Rb2 Ag1 Bi1 Br6\n1.0\n6.901917 0.000000 3.984824\n2.300639 6.507190 3.984824\n-0.000000 -0.000000 7.969648\nRb Ag Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.746631 0.253369 0.253369 Br\n0.253369 0.253369 0.746631 Br\n0.253369 0.746631 0.746630 Br\n0.253369 0.746631 0.253369 Br\n0.746631 0.253369 0.746630 Br\n0.746631 0.746631 0.253368 Br\n",
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"structure_string": "Ba6 B4 O12\n1.0\n4.806374 2.774961 4.471811\n-4.806374 2.774961 4.471811\n-0.000000 -5.549923 4.471811\nBa B O\n6 4 12\ndirect\n0.099073 0.750000 0.400928 Ba\n0.250000 0.599072 0.900927 Ba\n0.599072 0.900927 0.250000 Ba\n0.400928 0.099073 0.750000 Ba\n0.750000 0.400928 0.099072 Ba\n0.900927 0.250000 0.599072 Ba\n0.885899 0.885899 0.885899 B\n0.614100 0.614100 0.614100 B\n0.114100 0.114100 0.114100 B\n0.385900 0.385900 0.385900 B\n0.529165 0.237941 0.392353 O\n0.892353 0.737941 0.029165 O\n0.762059 0.607647 0.470835 O\n0.607647 0.470835 0.762059 O\n0.392353 0.529165 0.237941 O\n0.029166 0.892353 0.737941 O\n0.237941 0.392353 0.529165 O\n0.470835 0.762059 0.607647 O\n0.262059 0.970834 0.107647 O\n0.737941 0.029166 0.892353 O\n0.107647 0.262059 0.970834 O\n0.970834 0.107647 0.262059 O\n",
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"created_at": "2022-09-04T14:38:03.136054Z",
"updated_at": "2022-09-04T14:38:03.136071Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 8.400666 -0.050049\n5.143562 0.000000 0.000000\n0.000000 -2.771390 -8.263372\nLi Mn P O\n4 4 4 16\ndirect\n0.109710 0.830560 0.987273 Li\n0.253201 0.320889 0.499424 Li\n0.609711 0.169439 0.987273 Li\n0.753202 0.679111 0.499424 Li\n0.988274 0.669873 0.247771 Mn\n0.337480 0.824780 0.735030 Mn\n0.488274 0.330126 0.247771 Mn\n0.837480 0.175220 0.735030 Mn\n0.864520 0.180018 0.369543 P\n0.728642 0.681520 0.864937 P\n0.364520 0.819982 0.369543 P\n0.228642 0.318480 0.864937 P\n0.817738 0.307429 0.511981 O\n0.715505 0.233498 0.214841 O\n0.761603 0.793060 0.711218 O\n0.695520 0.385132 0.844191 O\n0.524163 0.690485 0.351127 O\n0.386685 0.259424 0.009492 O\n0.394498 0.115532 0.400127 O\n0.024163 0.309515 0.351127 O\n0.317738 0.692571 0.511981 O\n0.215505 0.766502 0.214841 O\n0.261603 0.206940 0.711218 O\n0.195520 0.614867 0.844191 O\n0.894498 0.884468 0.400127 O\n0.076262 0.178535 0.891842 O\n0.576262 0.821464 0.891842 O\n0.886685 0.740576 0.009492 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9120097832666625,
"density_atomic": 0.07826293348905641,
"volume": 357.76834258219145,
"volume_molar": 7.69475470893521,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.545633820197044,
"spacegroup": 7
}
]
}