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{
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"elements": [
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},
{
"id": "mp-1205023",
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"elements": [
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"formula_full": "Sr32 Mn16 Bi32 O104",
"formula_reduced": "Sr4Mn2Bi4O13",
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},
{
"id": "mp-1204059",
"created_at": "2022-09-04T14:39:05.620368Z",
"structure_string": "Fe12 Ag28 P32 O112\n1.0\n0.000000 -8.564483 0.000000\n-9.669482 0.000000 0.544593\n-0.001186 0.000000 -28.478291\nFe Ag P O\n12 28 32 112\ndirect\n0.826040 0.751626 0.248594 Fe\n0.326040 0.248374 0.251406 Fe\n0.173960 0.248374 0.751406 Fe\n0.673960 0.751626 0.748594 Fe\n0.221439 0.567342 0.435753 Fe\n0.721439 0.432658 0.064247 Fe\n0.778561 0.432658 0.564247 Fe\n0.278561 0.567342 0.935753 Fe\n0.721208 0.067382 0.436623 Fe\n0.221208 0.932618 0.063377 Fe\n0.278792 0.932618 0.563377 Fe\n0.778792 0.067382 0.936623 Fe\n0.636414 0.506743 0.445555 Ag\n0.136414 0.493257 0.054445 Ag\n0.363586 0.493257 0.554445 Ag\n0.863586 0.506743 0.945555 Ag\n0.853837 0.000518 0.561360 Ag\n0.353837 0.999482 0.938640 Ag\n0.146163 0.999482 0.438640 Ag\n0.646163 0.000518 0.061360 Ag\n0.570294 0.771098 0.357503 Ag\n0.070294 0.228902 0.142497 Ag\n0.429706 0.228902 0.642497 Ag\n0.929706 0.771098 0.857503 Ag\n0.596136 0.759685 0.145980 Ag\n0.096136 0.240315 0.354020 Ag\n0.403864 0.240315 0.854020 Ag\n0.903864 0.759685 0.645980 Ag\n0.687852 0.214643 0.188717 Ag\n0.187852 0.785357 0.311283 Ag\n0.312148 0.785357 0.811283 Ag\n0.812148 0.214643 0.688717 Ag\n0.654188 0.251518 0.328308 Ag\n0.154188 0.748482 0.171692 Ag\n0.345812 0.748482 0.671692 Ag\n0.845812 0.251518 0.828308 Ag\n0.857646 0.540635 0.352850 Ag\n0.357646 0.459365 0.147150 Ag\n0.142354 0.459365 0.647150 Ag\n0.642354 0.540635 0.852850 Ag\n0.009512 0.453950 0.255500 P\n0.509512 0.546050 0.244500 P\n0.990488 0.546050 0.744500 P\n0.490488 0.453950 0.755500 P\n0.004846 0.049307 0.245411 P\n0.504846 0.950693 0.254589 P\n0.995154 0.950693 0.754589 P\n0.495154 0.049307 0.745411 P\n0.888648 0.520922 0.164892 P\n0.388648 0.479078 0.335108 P\n0.111352 0.479078 0.835108 P\n0.611352 0.520922 0.664892 P\n0.882340 0.970968 0.334456 P\n0.382340 0.029032 0.165544 P\n0.117660 0.029032 0.665544 P\n0.617660 0.970968 0.834456 P\n0.408537 0.257059 0.442002 P\n0.908537 0.742941 0.057998 P\n0.591463 0.742941 0.557998 P\n0.091463 0.257059 0.942002 P\n0.088104 0.239687 0.555407 P\n0.588104 0.760313 0.944593 P\n0.911896 0.760313 0.444593 P\n0.411896 0.239687 0.055407 P\n0.460971 0.831917 0.467119 P\n0.960971 0.168083 0.032881 P\n0.539029 0.168083 0.532881 P\n0.039029 0.831917 0.967119 P\n0.959215 0.333061 0.465449 P\n0.459215 0.666939 0.034551 P\n0.040785 0.666939 0.534551 P\n0.540785 0.333061 0.965449 P\n0.940826 0.380284 0.297091 O\n0.440826 0.619716 0.202909 O\n0.059174 0.619716 0.702909 O\n0.559174 0.380284 0.797091 O\n0.938590 0.125635 0.204948 O\n0.438590 0.874365 0.295052 O\n0.061410 0.874365 0.795052 O\n0.561410 0.125635 0.704948 O\n0.165919 0.393935 0.238000 O\n0.665919 0.606065 0.262000 O\n0.834081 0.606065 0.762000 O\n0.334081 0.393935 0.738000 O\n0.009585 0.889222 0.236363 O\n0.509585 0.110778 0.263637 O\n0.990415 0.110778 0.763637 O\n0.490415 0.889222 0.736363 O\n0.010972 0.613631 0.263969 O\n0.510972 0.386369 0.236031 O\n0.989028 0.386369 0.736031 O\n0.489028 0.613631 0.763969 O\n0.160534 0.107825 0.265003 O\n0.660534 0.892175 0.234997 O\n0.839466 0.892175 0.734997 O\n0.339466 0.107825 0.765003 O\n0.888230 0.427450 0.211013 O\n0.388230 0.572550 0.288987 O\n0.111770 0.572550 0.788987 O\n0.611770 0.427450 0.711013 O\n0.880285 0.069434 0.289591 O\n0.380285 0.930566 0.210409 O\n0.119715 0.930566 0.710409 O\n0.619715 0.069434 0.789591 O\n0.845029 0.670871 0.182131 O\n0.345029 0.329129 0.317869 O\n0.154971 0.329129 0.817869 O\n0.654971 0.670871 0.682131 O\n0.830699 0.823848 0.316361 O\n0.330699 0.176152 0.183639 O\n0.169301 0.176152 0.683639 O\n0.669301 0.823848 0.816361 O\n0.052083 0.514407 0.143506 O\n0.552083 0.485593 0.356494 O\n0.947917 0.485593 0.856494 O\n0.447917 0.514407 0.643506 O\n0.046627 0.973098 0.354754 O\n0.546627 0.026902 0.145246 O\n0.953373 0.026902 0.645246 O\n0.453373 0.973098 0.854754 O\n0.757920 0.453662 0.134472 O\n0.257920 0.546338 0.365528 O\n0.242080 0.546338 0.865528 O\n0.742080 0.453662 0.634472 O\n0.754152 0.039180 0.366084 O\n0.254152 0.960820 0.133916 O\n0.245848 0.960820 0.633916 O\n0.745848 0.039180 0.866084 O\n0.576446 0.228778 0.423817 O\n0.076446 0.771222 0.076183 O\n0.423554 0.771222 0.576183 O\n0.923554 0.228778 0.923817 O\n0.922837 0.271262 0.574471 O\n0.422837 0.728738 0.925529 O\n0.077163 0.728738 0.425529 O\n0.577163 0.271262 0.074471 O\n0.377340 0.414289 0.449545 O\n0.877340 0.585711 0.050455 O\n0.622660 0.585711 0.550455 O\n0.122660 0.414289 0.949545 O\n0.119779 0.083539 0.548910 O\n0.619779 0.916461 0.951090 O\n0.880221 0.916461 0.451090 O\n0.380221 0.083539 0.048910 O\n0.282152 0.182673 0.413734 O\n0.782152 0.817327 0.086266 O\n0.717848 0.817327 0.586266 O\n0.217848 0.182673 0.913734 O\n0.215404 0.314675 0.584640 O\n0.715404 0.685325 0.915360 O\n0.784596 0.685325 0.415360 O\n0.284596 0.314675 0.084640 O\n0.593711 0.799629 0.504999 O\n0.093711 0.200371 0.995001 O\n0.406289 0.200371 0.495001 O\n0.906289 0.799629 0.004999 O\n0.093574 0.296772 0.502808 O\n0.593574 0.703228 0.997192 O\n0.906426 0.703228 0.497192 O\n0.406426 0.296772 0.002808 O\n0.323360 0.901230 0.494096 O\n0.823360 0.098770 0.005904 O\n0.676640 0.098770 0.505904 O\n0.176640 0.901230 0.994096 O\n0.824859 0.403092 0.493896 O\n0.324859 0.596908 0.006104 O\n0.175141 0.596908 0.506104 O\n0.675141 0.403092 0.993896 O\n0.412011 0.695569 0.441135 O\n0.912011 0.304431 0.058865 O\n0.587989 0.304431 0.558865 O\n0.087989 0.695569 0.941135 O\n0.907596 0.198508 0.439272 O\n0.407596 0.801492 0.060728 O\n0.092404 0.801492 0.560728 O\n0.592404 0.198508 0.939272 O\n0.540175 0.926772 0.432806 O\n0.040175 0.073228 0.067194 O\n0.459825 0.073228 0.567194 O\n0.959825 0.926772 0.932806 O\n0.037997 0.428991 0.431285 O\n0.537997 0.571009 0.068715 O\n0.962003 0.571009 0.568715 O\n0.462003 0.428991 0.931285 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Fe",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Fe-O-P",
"density": 4.557973722148303,
"density_atomic": 0.07801866594436462,
"volume": 2358.409975007917,
"volume_molar": 7.718846108307478,
"formula_full": "Fe12 Ag28 P32 O112",
"formula_reduced": "Fe3Ag7(P2O7)4",
"formula_anonymous": "A3B7C8D28",
"energy": -1279.48295848,
"energy_per_atom": -6.953711730869565,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1175.46695848,
"band_gap": 1.3001999999999998,
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"total_magnetization": 60.0034816,
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"updated_at": "2021-11-28T01:34:33.579000Z",
"spacegroup": 14
},
{
"id": "mp-849764",
"created_at": "2022-09-04T14:39:14.424693Z",
"structure_string": "H112 Pt8 Br20 N36 O8\n1.0\n14.954870 0.000000 0.000000\n0.000000 11.060801 0.000000\n0.000000 4.198416 12.077011\nH Pt Br N O\n112 8 20 36 8\ndirect\n0.368122 0.073902 0.005655 H\n0.900114 0.057948 0.075674 H\n0.434465 0.179641 0.032488 H\n0.056802 0.054843 0.329439 H\n0.215092 0.063845 0.340053 H\n0.322644 0.197848 0.034292 H\n0.786449 0.094626 0.305566 H\n0.608872 0.044672 0.460292 H\n0.793620 0.162619 0.179658 H\n0.026552 0.168067 0.213367 H\n0.243230 0.175951 0.223465 H\n0.131878 0.073902 0.505655 H\n0.975187 0.153760 0.334132 H\n0.599886 0.057948 0.575674 H\n0.288763 0.173378 0.344719 H\n0.659667 0.248065 0.195127 H\n0.550144 0.267760 0.185888 H\n0.065535 0.179641 0.532488 H\n0.443198 0.054843 0.829439 H\n0.617035 0.368823 0.089939 H\n0.284908 0.063845 0.840053 H\n0.177356 0.197848 0.534292 H\n0.713551 0.094626 0.805566 H\n0.891128 0.044672 0.960292 H\n0.686787 0.240228 0.418540 H\n0.760325 0.301976 0.315583 H\n0.477049 0.285982 0.329469 H\n0.706380 0.162619 0.679658 H\n0.070522 0.400896 0.121160 H\n0.536580 0.278449 0.439101 H\n0.473448 0.168067 0.713367 H\n0.182727 0.410880 0.121682 H\n0.256770 0.175951 0.723465 H\n0.524813 0.153760 0.834132 H\n0.211237 0.173378 0.844719 H\n0.747342 0.372666 0.409037 H\n0.972624 0.404349 0.300881 H\n0.840333 0.248065 0.695127 H\n0.949856 0.267760 0.685888 H\n0.468141 0.403901 0.384029 H\n0.270268 0.431411 0.306116 H\n0.023744 0.418082 0.413156 H\n0.210686 0.433292 0.416576 H\n0.882965 0.368823 0.589939 H\n0.710686 0.566708 0.083424 H\n0.813213 0.240228 0.918540 H\n0.739675 0.301976 0.815583 H\n0.022951 0.285982 0.829469 H\n0.523744 0.581918 0.086844 H\n0.770268 0.568589 0.193884 H\n0.968141 0.596099 0.115971 H\n0.429478 0.400896 0.621160 H\n0.963420 0.278449 0.939101 H\n0.317273 0.410880 0.621682 H\n0.472624 0.595651 0.199119 H\n0.247342 0.627334 0.090963 H\n0.752658 0.372666 0.909037 H\n0.527376 0.404349 0.800881 H\n0.682727 0.589120 0.378318 H\n0.036580 0.721551 0.060899 H\n0.570522 0.599104 0.378840 H\n0.031859 0.403901 0.884029 H\n0.229732 0.431411 0.806116 H\n0.476256 0.418082 0.913156 H\n0.977049 0.714018 0.170531 H\n0.260325 0.698024 0.184417 H\n0.186787 0.759772 0.081460 H\n0.289314 0.433292 0.916576 H\n0.117035 0.631177 0.410061 H\n0.789314 0.566708 0.583424 H\n0.976256 0.581918 0.586844 H\n0.729732 0.568589 0.693884 H\n0.531859 0.596099 0.615971 H\n0.050144 0.732240 0.314112 H\n0.159667 0.751935 0.304873 H\n0.027376 0.595651 0.699119 H\n0.252658 0.627334 0.590963 H\n0.788763 0.826622 0.155281 H\n0.475187 0.846240 0.165868 H\n0.743230 0.824049 0.276535 H\n0.817273 0.589120 0.878318 H\n0.526552 0.831933 0.286633 H\n0.463420 0.721551 0.560899 H\n0.929478 0.599104 0.878840 H\n0.293620 0.837381 0.320342 H\n0.522951 0.714018 0.670531 H\n0.239675 0.698024 0.684417 H\n0.313213 0.759772 0.581460 H\n0.108872 0.955328 0.039708 H\n0.286449 0.905374 0.194434 H\n0.822644 0.802152 0.465708 H\n0.715092 0.936155 0.159947 H\n0.382965 0.631177 0.910061 H\n0.556802 0.945157 0.170561 H\n0.934465 0.820359 0.467512 H\n0.449856 0.732240 0.814112 H\n0.340333 0.751935 0.804873 H\n0.711237 0.826622 0.655281 H\n0.400114 0.942052 0.424326 H\n0.024813 0.846240 0.665868 H\n0.868122 0.926098 0.494345 H\n0.756770 0.824049 0.776535 H\n0.973448 0.831933 0.786633 H\n0.206380 0.837381 0.820342 H\n0.391128 0.955328 0.539708 H\n0.213551 0.905374 0.694434 H\n0.677356 0.802152 0.965708 H\n0.784908 0.936155 0.659947 H\n0.943198 0.945157 0.670561 H\n0.565535 0.820359 0.967512 H\n0.099886 0.942052 0.924326 H\n0.631878 0.926098 0.994345 H\n0.126995 0.277783 0.326143 Pt\n0.616250 0.444581 0.264680 Pt\n0.373005 0.277783 0.826143 Pt\n0.116250 0.555419 0.235320 Pt\n0.883750 0.444581 0.764680 Pt\n0.626995 0.722217 0.173857 Pt\n0.383750 0.555419 0.735320 Pt\n0.873005 0.722217 0.673857 Pt\n0.443420 0.097069 0.262258 Br\n0.154886 0.192800 0.037995 Br\n0.877722 0.129234 0.495804 Br\n0.056580 0.097069 0.762258 Br\n0.345114 0.192800 0.537995 Br\n0.890477 0.381303 0.128988 Br\n0.354967 0.455114 0.083988 Br\n0.622278 0.129234 0.995804 Br\n0.609523 0.381303 0.628988 Br\n0.145033 0.455114 0.583988 Br\n0.854967 0.544886 0.416012 Br\n0.390477 0.618697 0.371012 Br\n0.377722 0.870766 0.004196 Br\n0.645033 0.544886 0.916012 Br\n0.109523 0.618697 0.871012 Br\n0.654886 0.807200 0.462005 Br\n0.943420 0.902931 0.237742 Br\n0.122278 0.870766 0.504196 Br\n0.845114 0.807200 0.962005 Br\n0.556580 0.902931 0.737742 Br\n0.036111 0.148893 0.296914 N\n0.230607 0.159828 0.306243 N\n0.124683 0.171135 0.494193 N\n0.610040 0.317858 0.173439 N\n0.463889 0.148893 0.796914 N\n0.712916 0.325100 0.364186 N\n0.125342 0.409519 0.166849 N\n0.269393 0.159828 0.806243 N\n0.512644 0.342035 0.365899 N\n0.033819 0.412360 0.335552 N\n0.206729 0.427262 0.337670 N\n0.375317 0.171135 0.994193 N\n0.889960 0.317858 0.673439 N\n0.706729 0.572738 0.162330 N\n0.533819 0.587640 0.164448 N\n0.787084 0.325100 0.864186 N\n0.374658 0.409519 0.666849 N\n0.987356 0.342035 0.865899 N\n0.012644 0.657965 0.134101 N\n0.625342 0.590481 0.333151 N\n0.212916 0.674900 0.135814 N\n0.466181 0.412360 0.835552 N\n0.293271 0.427262 0.837670 N\n0.110040 0.682142 0.326561 N\n0.624683 0.828865 0.005807 N\n0.793271 0.572738 0.662330 N\n0.966181 0.587640 0.664448 N\n0.487356 0.657965 0.634101 N\n0.730607 0.840172 0.193757 N\n0.874658 0.590481 0.833151 N\n0.287084 0.674900 0.635814 N\n0.536111 0.851107 0.203086 N\n0.389960 0.682142 0.826561 N\n0.875317 0.828865 0.505807 N\n0.769393 0.840172 0.693757 N\n0.963889 0.851107 0.703086 N\n0.750468 0.119705 0.238018 O\n0.615574 0.108099 0.497952 O\n0.749532 0.119705 0.738018 O\n0.884426 0.108099 0.997952 O\n0.115574 0.891901 0.002048 O\n0.250468 0.880295 0.261982 O\n0.384426 0.891901 0.502048 O\n0.249532 0.880295 0.761982 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"H",
"Pt",
"Br",
"N",
"O"
],
"chemical_system": "Br-H-N-O-Pt",
"density": 3.2450143087104166,
"density_atomic": 0.09210625834290882,
"volume": 1997.6927009126084,
"volume_molar": 6.538253608761038,
"formula_full": "H112 Pt8 Br20 N36 O8",
"formula_reduced": "H28Pt2Br5N9O2",
"formula_anonymous": "A2B2C5D9E28",
"energy": -915.51852294,
"energy_per_atom": -4.975644146413043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -886.3465229399999,
"band_gap": 2.5383000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.006253,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.050000Z",
"spacegroup": 14
}
]
}