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{
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{
"id": "mp-772727",
"created_at": "2022-09-04T14:45:07.126370Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.697223 0.000000 0.000000\n0.126564 8.630509 0.000000\n0.013917 0.432860 10.000311\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.498073 0.752623 0.374557 Na\n0.501927 0.247377 0.625443 Na\n0.764961 0.911618 0.126137 Li\n0.769274 0.913369 0.629015 Li\n0.970939 0.728483 0.385779 Li\n0.970332 0.730222 0.883099 Li\n0.526981 0.734391 0.881757 Li\n0.473019 0.265609 0.118243 Li\n0.029668 0.269778 0.116901 Li\n0.029061 0.271517 0.614221 Li\n0.230726 0.086631 0.370985 Li\n0.235039 0.088382 0.873863 Li\n0.246822 0.650195 0.109412 Mn\n0.245839 0.645089 0.614318 Mn\n0.754161 0.354911 0.385682 Mn\n0.753178 0.349805 0.890588 Mn\n0.752909 0.591951 0.141784 P\n0.753846 0.592498 0.645763 P\n0.246154 0.407502 0.354237 P\n0.247091 0.408049 0.858216 P\n0.248292 0.962651 0.135116 C\n0.239705 0.956808 0.639912 C\n0.760295 0.043192 0.360088 C\n0.751708 0.037349 0.864884 C\n0.778384 0.899648 0.326477 O\n0.747520 0.891946 0.834011 O\n0.246853 0.922078 0.012687 O\n0.250301 0.921366 0.515328 O\n0.244422 0.856902 0.232172 O\n0.246970 0.848510 0.734402 O\n0.930500 0.687487 0.083093 O\n0.564647 0.688527 0.096996 O\n0.927262 0.697818 0.593766 O\n0.560864 0.679202 0.599696 O\n0.768720 0.581979 0.297521 O\n0.228988 0.574477 0.405941 O\n0.758542 0.579354 0.802537 O\n0.251988 0.577356 0.905196 O\n0.748012 0.422644 0.094804 O\n0.241458 0.420646 0.197463 O\n0.771012 0.425523 0.594059 O\n0.231280 0.418021 0.702479 O\n0.439136 0.320798 0.400304 O\n0.072738 0.302182 0.406234 O\n0.435353 0.311473 0.903004 O\n0.069500 0.312513 0.916907 O\n0.753030 0.151490 0.265598 O\n0.755578 0.143098 0.767828 O\n0.749699 0.078634 0.484672 O\n0.753147 0.077922 0.987313 O\n0.252480 0.108054 0.165989 O\n0.221616 0.100352 0.673523 O\n",
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"P",
"C",
"O"
],
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"density_atomic": 0.08996191000055219,
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"volume_molar": 6.694100603203107,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.46722948,
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"updated_at": "2021-11-28T01:36:45.381000Z",
"spacegroup": 2
},
{
"id": "mp-772294",
"created_at": "2022-09-04T14:45:11.772937Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.590290 0.000000 0.000000\n0.000000 8.987466 0.000000\n0.000000 0.208320 10.395721\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.496802 0.081514 0.880192 Na\n0.503198 0.081514 0.380192 Na\n0.251334 0.260626 0.624855 Na\n0.749096 0.260632 0.624710 Na\n0.250904 0.260632 0.124710 Na\n0.748666 0.260626 0.124855 Na\n0.752092 0.739922 0.875354 Na\n0.247908 0.739922 0.375354 Na\n0.000483 0.915883 0.619790 Na\n0.999517 0.915883 0.119790 Na\n0.246187 0.728903 0.877356 Li\n0.753813 0.728903 0.377356 Li\n0.999521 0.356373 0.892719 Fe\n0.000479 0.356373 0.392719 Fe\n0.502200 0.646978 0.606729 Fe\n0.497800 0.646978 0.106729 Fe\n0.495647 0.417162 0.849068 P\n0.504353 0.417162 0.349068 P\n0.004109 0.588908 0.649576 P\n0.995891 0.588908 0.149576 P\n0.006700 0.054699 0.866071 C\n0.993300 0.054699 0.366071 C\n0.498136 0.939823 0.635566 C\n0.501864 0.939823 0.135566 C\n0.499896 0.083555 0.643135 O\n0.500104 0.083555 0.143135 O\n0.999452 0.119728 0.977245 O\n0.000548 0.119728 0.477245 O\n0.998718 0.137414 0.761528 O\n0.001282 0.137414 0.261528 O\n0.310731 0.318143 0.890149 O\n0.686528 0.326675 0.893782 O\n0.313472 0.326675 0.393782 O\n0.689269 0.318143 0.390149 O\n0.500144 0.434325 0.699709 O\n0.000378 0.433441 0.588815 O\n0.499856 0.434325 0.199709 O\n0.999622 0.433441 0.088815 O\n0.483844 0.572861 0.909594 O\n0.011954 0.572872 0.799789 O\n0.516156 0.572861 0.409594 O\n0.988046 0.572872 0.299789 O\n0.814636 0.682657 0.608148 O\n0.190340 0.681894 0.603308 O\n0.809660 0.681894 0.103308 O\n0.185364 0.682657 0.108148 O\n0.494463 0.856138 0.739545 O\n0.505537 0.856138 0.239545 O\n0.500719 0.877751 0.523325 O\n0.499281 0.877751 0.023325 O\n0.020961 0.911122 0.859943 O\n0.979039 0.911122 0.359943 O\n",
"nsites": 52,
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"elements": [
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"Fe",
"P",
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"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.93166604860092,
"density_atomic": 0.08445141721055709,
"volume": 615.7386307721973,
"volume_molar": 7.130893665153537,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.80377212,
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"energy_uncorrected": -338.54377212,
"band_gap": 3.5619000000000005,
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"updated_at": "2021-11-28T01:36:52.964000Z",
"spacegroup": 7
},
{
"id": "mp-1198285",
"created_at": "2022-09-04T14:45:17.155852Z",
"structure_string": "Cu6 P8 H16 N4 O24 F8\n1.0\n-7.965593 0.000000 0.665549\n-0.007516 0.000000 -9.227262\n0.000000 -9.676351 0.000000\nCu P H N O F\n6 8 16 4 24 8\ndirect\n0.613514 0.181625 0.854562 Cu\n0.386486 0.318375 0.354562 Cu\n0.386486 0.818375 0.145438 Cu\n0.613514 0.681625 0.645438 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.187281 0.520474 0.177066 P\n0.812719 0.979526 0.677066 P\n0.812719 0.479527 0.822934 P\n0.187281 0.020473 0.322934 P\n0.394778 0.387461 0.691308 P\n0.605222 0.112539 0.191308 P\n0.605222 0.612539 0.308692 P\n0.394778 0.887461 0.808692 P\n0.182107 0.281267 0.997253 H\n0.817893 0.218733 0.497253 H\n0.817893 0.718733 0.002747 H\n0.182107 0.781267 0.502747 H\n0.125888 0.107595 0.041061 H\n0.874112 0.392405 0.541061 H\n0.874112 0.892405 0.958939 H\n0.125888 0.607595 0.458939 H\n0.008720 0.195631 0.922614 H\n0.991280 0.304369 0.422614 H\n0.991280 0.804369 0.077386 H\n0.008720 0.695631 0.577386 H\n0.204699 0.144806 0.885647 H\n0.795301 0.355194 0.385647 H\n0.795301 0.855194 0.114353 H\n0.204699 0.644806 0.614353 H\n0.126722 0.181574 0.960940 N\n0.873278 0.318426 0.460940 N\n0.873278 0.818426 0.039060 N\n0.126722 0.681574 0.539060 N\n0.469853 0.355127 0.836126 O\n0.530147 0.144873 0.336126 O\n0.530147 0.644873 0.163874 O\n0.469853 0.855127 0.663874 O\n0.278650 0.440767 0.064140 O\n0.721350 0.059233 0.564140 O\n0.721350 0.559233 0.935860 O\n0.278650 0.940767 0.435860 O\n0.409874 0.550786 0.661855 O\n0.590126 0.949214 0.161855 O\n0.590126 0.449214 0.338145 O\n0.409874 0.050786 0.838145 O\n0.182914 0.684084 0.156986 O\n0.817086 0.815916 0.656986 O\n0.817086 0.315916 0.843014 O\n0.182914 0.184084 0.343014 O\n0.232448 0.478313 0.325124 O\n0.767552 0.021687 0.825124 O\n0.767552 0.521687 0.674876 O\n0.232448 0.978313 0.174876 O\n0.443575 0.284700 0.581219 O\n0.556425 0.215300 0.081219 O\n0.556425 0.715300 0.418781 O\n0.443575 0.784700 0.918781 O\n0.998953 0.456365 0.155762 F\n0.001047 0.043635 0.655762 F\n0.001047 0.543635 0.844238 F\n0.998953 0.956365 0.344238 F\n0.196384 0.355836 0.712570 F\n0.803616 0.144164 0.212570 F\n0.803616 0.644164 0.287430 F\n0.196384 0.855836 0.787430 F\n",
"nsites": 66,
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"elements": [
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"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cu-F-H-N-O-P",
"density": 2.8883800300513607,
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"volume": 711.2661395581691,
"volume_molar": 6.489916379153179,
"formula_full": "Cu6 P8 H16 N4 O24 F8",
"formula_reduced": "Cu3P4H8N2(O3F)4",
"formula_anonymous": "A2B3C4D4E8F12",
"energy": -408.53967947,
"energy_per_atom": -6.189995143484849,
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"spacegroup": 14
},
{
"id": "mp-1233586",
"created_at": "2022-09-04T14:45:26.691252Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n6.949842 0.125991 -2.525802\n-0.452524 7.760199 -1.351034\n0.105597 0.225141 10.686869\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.802973 0.079584 0.774048 K\n0.246754 0.945593 0.214137 K\n0.645498 0.740133 0.938888 Mg\n0.672062 0.333716 0.344377 Fe\n0.330691 0.666174 0.653493 Fe\n0.460140 0.446711 0.001459 Fe\n0.015900 0.996098 0.500024 Fe\n0.674398 0.726440 0.514542 P\n0.343748 0.270654 0.490833 P\n0.322955 0.048752 0.830287 P\n0.706727 0.939626 0.188660 P\n0.036460 0.583337 0.830098 P\n0.933710 0.437893 0.157074 P\n0.738610 0.555497 0.458717 O\n0.273199 0.437817 0.540467 O\n0.818228 0.876820 0.546627 O\n0.195824 0.122565 0.441068 O\n0.607543 0.103631 0.213732 O\n0.441354 0.887534 0.816324 O\n0.452823 0.202902 0.903160 O\n0.567959 0.792959 0.105175 O\n0.882059 0.898314 0.299735 O\n0.158206 0.074182 0.704489 O\n0.884169 0.367984 0.263483 O\n0.085835 0.654895 0.725691 O\n0.784665 0.514311 0.048339 O\n0.177316 0.534930 0.954428 O\n0.444798 0.274078 0.387944 O\n0.599090 0.722326 0.629444 O\n0.847149 0.202883 0.481233 F\n0.180844 0.806114 0.507412 F\n0.498639 0.436759 0.190716 F\n0.482341 0.549379 0.838448 F\n0.806447 0.964509 0.067726 F\n0.210317 0.008807 0.930745 F\n0.878158 0.436098 0.767136 F\n0.109208 0.566058 0.221602 F\n0.505800 0.213589 0.619263 F\n0.498347 0.775943 0.390749 F\n0.029106 0.288213 0.086566 F\n0.899950 0.724525 0.884164 F\n",
"nsites": 41,
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"elements": [
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"volume": 581.3982883951851,
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"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
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{
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"created_at": "2022-09-04T14:45:33.118992Z",
"structure_string": "Sr2 Er2 Al3 Si5 N11 O3\n1.0\n3.098206 -5.366251 0.000000\n3.098206 5.366251 0.000000\n0.000000 0.000000 10.424609\nSr Er Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.132777 Sr\n0.666667 0.333333 0.648938 Sr\n0.333333 0.666667 0.639922 Er\n0.666667 0.333333 0.348018 Er\n0.161301 0.838699 0.435273 Al\n0.161301 0.322602 0.435273 Al\n0.677398 0.838699 0.435273 Al\n0.000000 0.000000 0.708108 Si\n0.000000 0.000000 0.212998 Si\n0.340141 0.170070 0.932899 Si\n0.829930 0.659859 0.932899 Si\n0.829930 0.170070 0.932899 Si\n0.149936 0.850064 0.261131 N\n0.000000 0.000000 0.533367 N\n0.000000 0.000000 0.015818 N\n0.149936 0.299871 0.261131 N\n0.293536 0.146768 0.776234 N\n0.491403 0.508597 0.494332 N\n0.700129 0.850064 0.261131 N\n0.491403 0.982807 0.494332 N\n0.853232 0.706464 0.776234 N\n0.017193 0.508597 0.494332 N\n0.853232 0.146768 0.776234 N\n0.948255 0.474128 0.982141 O\n0.525872 0.051745 0.982141 O\n0.525872 0.474128 0.982141 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 4.470475532414794,
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"volume_molar": 8.028762253684784,
"formula_full": "Sr2 Er2 Al3 Si5 N11 O3",
"formula_reduced": "Sr2Er2Al3Si5N11O3",
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"energy": -196.24043272,
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"spacegroup": 156
},
{
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{
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N\n0.655106 0.223365 0.218387 N\n0.155106 0.276635 0.718387 N\n0.344894 0.776635 0.781613 N\n0.844894 0.723365 0.281613 N\n0.778511 0.122284 0.407973 N\n0.278511 0.377716 0.907973 N\n0.221489 0.877716 0.592027 N\n0.721489 0.622284 0.092027 N\n0.749436 0.336327 0.368312 N\n0.249436 0.163673 0.868312 N\n0.250564 0.663673 0.631688 N\n0.750564 0.836327 0.131688 N\n0.518257 0.040099 0.301086 Cl\n0.018257 0.459901 0.801086 Cl\n0.481743 0.959901 0.698914 Cl\n0.981743 0.540099 0.198914 Cl\n",
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}
]
}