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"elements": [
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"chemical_system": "Ca-H-N-O",
"density": 1.9738453169966734,
"density_atomic": 0.08669799977075031,
"volume": 1845.4866366361075,
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"formula_full": "Ca16 H48 N16 O80",
"formula_reduced": "CaH3NO5",
"formula_anonymous": "ABC3D5",
"energy": -984.24337012,
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"updated_at": "2021-11-28T01:34:48.265000Z",
"spacegroup": 61
},
{
"id": "mp-728527",
"created_at": "2022-09-04T14:43:18.754163Z",
"structure_string": "Mo16 H64 O80\n1.0\n14.058399 0.000000 0.000000\n0.000000 10.598161 0.000000\n0.000000 10.300686 10.778431\nMo H O\n16 64 80\ndirect\n0.751300 0.026916 0.355725 Mo\n0.748700 0.026916 0.855725 Mo\n0.248700 0.973084 0.644275 Mo\n0.251300 0.973084 0.144275 Mo\n0.746359 0.466275 0.882589 Mo\n0.753641 0.466275 0.382589 Mo\n0.253641 0.533725 0.117411 Mo\n0.246359 0.533725 0.617411 Mo\n0.755587 0.970497 0.138971 Mo\n0.744413 0.970497 0.638971 Mo\n0.244413 0.029503 0.861029 Mo\n0.255587 0.029503 0.361029 Mo\n0.748941 0.533867 0.604384 Mo\n0.751059 0.533867 0.104384 Mo\n0.251059 0.466133 0.395616 Mo\n0.248941 0.466133 0.895616 Mo\n0.563318 0.921034 0.464729 H\n0.936682 0.921034 0.964729 H\n0.436682 0.078966 0.535271 H\n0.063318 0.078966 0.035271 H\n0.559315 0.125159 0.373744 H\n0.940685 0.125159 0.873744 H\n0.440685 0.874841 0.626256 H\n0.059315 0.874841 0.126256 H\n0.557778 0.404136 0.978658 H\n0.942222 0.404136 0.478658 H\n0.442222 0.595864 0.021342 H\n0.057778 0.595864 0.521342 H\n0.564415 0.610293 0.881645 H\n0.935585 0.610293 0.381645 H\n0.435585 0.389707 0.118355 H\n0.064415 0.389707 0.618355 H\n0.564137 0.893195 0.223931 H\n0.935863 0.893195 0.723931 H\n0.435863 0.106805 0.776069 H\n0.064137 0.106805 0.276069 H\n0.936528 0.873515 0.628695 H\n0.563472 0.873515 0.128695 H\n0.063472 0.126485 0.371305 H\n0.436528 0.126485 0.871305 H\n0.564428 0.396891 0.718683 H\n0.935572 0.396891 0.218683 H\n0.435572 0.603109 0.281317 H\n0.064428 0.603109 0.781317 H\n0.934123 0.378153 0.122917 H\n0.565877 0.378153 0.622917 H\n0.065877 0.621847 0.877083 H\n0.434123 0.621847 0.377083 H\n0.545828 0.699555 0.442395 H\n0.954172 0.699555 0.942395 H\n0.454172 0.300445 0.557605 H\n0.045828 0.300445 0.057605 H\n0.961253 0.164977 0.124152 H\n0.538747 0.164977 0.624152 H\n0.038747 0.835023 0.875848 H\n0.461253 0.835023 0.375848 H\n0.546047 0.167972 0.190526 H\n0.953953 0.167972 0.690526 H\n0.453953 0.832028 0.809474 H\n0.046047 0.832028 0.309474 H\n0.957640 0.838419 0.371186 H\n0.542360 0.838419 0.871186 H\n0.042360 0.161581 0.628814 H\n0.457640 0.161581 0.128814 H\n0.551830 0.200157 0.936206 H\n0.948170 0.200157 0.436206 H\n0.448170 0.799843 0.063794 H\n0.051830 0.799843 0.563794 H\n0.963646 0.672841 0.623042 H\n0.536354 0.672841 0.123042 H\n0.036354 0.327159 0.376958 H\n0.463646 0.327159 0.876958 H\n0.561592 0.679956 0.675106 H\n0.938408 0.679956 0.175106 H\n0.438408 0.320044 0.324894 H\n0.061592 0.320044 0.824894 H\n0.965174 0.331685 0.873141 H\n0.534826 0.331685 0.373141 H\n0.034826 0.668315 0.126859 H\n0.465174 0.668315 0.626859 H\n0.871927 0.985552 0.359686 O\n0.628073 0.985552 0.859686 O\n0.128073 0.014448 0.640314 O\n0.371927 0.014448 0.140314 O\n0.868535 0.453704 0.870983 O\n0.631465 0.453704 0.370983 O\n0.131465 0.546296 0.129017 O\n0.368535 0.546296 0.629017 O\n0.873091 0.035574 0.124304 O\n0.626909 0.035574 0.624304 O\n0.126909 0.964426 0.875696 O\n0.373091 0.964426 0.375696 O\n0.869659 0.561747 0.612234 O\n0.630341 0.561747 0.112234 O\n0.130341 0.438253 0.387766 O\n0.369659 0.438253 0.887766 O\n0.711936 0.035709 0.231978 O\n0.788064 0.035709 0.731978 O\n0.288064 0.964291 0.768022 O\n0.211936 0.964291 0.268022 O\n0.711109 0.757876 0.478601 O\n0.788891 0.757876 0.978601 O\n0.288891 0.242124 0.521399 O\n0.211109 0.242124 0.021399 O\n0.760822 0.738809 0.276965 O\n0.739178 0.738809 0.776965 O\n0.239178 0.261191 0.723035 O\n0.260822 0.261191 0.223035 O\n0.752524 0.463997 0.019300 O\n0.747476 0.463997 0.519300 O\n0.247476 0.536003 0.980700 O\n0.252524 0.536003 0.480700 O\n0.748081 0.958395 0.021320 O\n0.751919 0.958395 0.521320 O\n0.251919 0.041605 0.978680 O\n0.248081 0.041605 0.478680 O\n0.712502 0.239437 0.988079 O\n0.787498 0.239437 0.488079 O\n0.287498 0.760563 0.011921 O\n0.212502 0.760563 0.511921 O\n0.753672 0.256638 0.768102 O\n0.746328 0.256638 0.268102 O\n0.246328 0.743362 0.231898 O\n0.253672 0.743362 0.731898 O\n0.707033 0.535103 0.733333 O\n0.792967 0.535103 0.233333 O\n0.292967 0.464897 0.266667 O\n0.207033 0.464897 0.766667 O\n0.589073 0.030009 0.384319 O\n0.910927 0.030009 0.884319 O\n0.410927 0.969991 0.615681 O\n0.089073 0.969991 0.115681 O\n0.587009 0.507102 0.897941 O\n0.912991 0.507102 0.397941 O\n0.412991 0.492898 0.102059 O\n0.087009 0.492898 0.602059 O\n0.592515 0.943752 0.143723 O\n0.907485 0.943752 0.643723 O\n0.407485 0.056248 0.856277 O\n0.092515 0.056248 0.356277 O\n0.589678 0.453728 0.635600 O\n0.910322 0.453728 0.135600 O\n0.410322 0.546272 0.364400 O\n0.089678 0.546272 0.864400 O\n0.503011 0.765135 0.370624 O\n0.996989 0.765135 0.870624 O\n0.496989 0.234865 0.629376 O\n0.003011 0.234865 0.129376 O\n0.500733 0.241867 0.121771 O\n0.999267 0.241867 0.621771 O\n0.499267 0.758133 0.878229 O\n0.000733 0.758133 0.378229 O\n0.506196 0.262484 0.867595 O\n0.993804 0.262484 0.367595 O\n0.493804 0.737516 0.132405 O\n0.006196 0.737516 0.632405 O\n0.509589 0.750702 0.615431 O\n0.990411 0.750702 0.115431 O\n0.490411 0.249298 0.384569 O\n0.009589 0.249298 0.884569 O\n",
"nsites": 160,
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"elements": [
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],
"chemical_system": "H-Mo-O",
"density": 2.9774486534167472,
"density_atomic": 0.0996318188931487,
"volume": 1605.9126670325456,
"volume_molar": 6.0443950807106255,
"formula_full": "Mo16 H64 O80",
"formula_reduced": "MoH4O5",
"formula_anonymous": "AB4C5",
"energy": -1029.8728419,
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"updated_at": "2021-11-28T01:36:15.903000Z",
"spacegroup": 14
},
{
"id": "mp-1177475",
"created_at": "2022-09-04T14:48:07.579344Z",
"structure_string": "Li40 Mn10 P20 O90\n1.0\n12.639972 0.000000 -0.276407\n0.000000 7.113216 0.000000\n-2.339501 0.000000 19.259318\nLi Mn P O\n40 10 20 90\ndirect\n0.093865 0.515147 0.949167 Li\n0.086277 0.274613 0.828450 Li\n0.104193 0.014592 0.701123 Li\n0.106998 0.788073 0.562505 Li\n0.093865 0.484853 0.449167 Li\n0.086277 0.725387 0.328450 Li\n0.104193 0.985408 0.201123 Li\n0.106998 0.211927 0.062505 Li\n0.294679 0.786280 0.978150 Li\n0.299635 0.955291 0.837894 Li\n0.303961 0.542621 0.846352 Li\n0.293802 0.953341 0.642278 Li\n0.294679 0.213720 0.478150 Li\n0.299635 0.044709 0.337894 Li\n0.303961 0.457379 0.346352 Li\n0.293802 0.046659 0.142278 Li\n0.515678 0.259888 0.867615 Li\n0.500000 0.572506 0.750000 Li\n0.484322 0.259888 0.632385 Li\n0.500000 0.000000 0.500000 Li\n0.515678 0.740112 0.367615 Li\n0.500000 0.427494 0.250000 Li\n0.484322 0.740112 0.132385 Li\n0.500000 0.000000 0.000000 Li\n0.706198 0.953341 0.857722 Li\n0.696039 0.542621 0.653648 Li\n0.700365 0.955291 0.662106 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{
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{
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},
{
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"structure_string": "Ca32 Ti12 Mn20 O96\n1.0\n10.865151 0.000000 -0.001553\n0.000000 15.229453 0.000000\n-0.001535 0.000000 10.708203\nCa Ti Mn O\n32 12 20 96\ndirect\n0.019421 0.125000 0.496228 Ca\n0.019435 0.125000 0.995943 Ca\n0.022571 0.625000 0.497430 Ca\n0.019420 0.625000 0.994784 Ca\n0.524285 0.125000 0.495572 Ca\n0.524311 0.125000 0.995243 Ca\n0.523554 0.625000 0.495704 Ca\n0.523986 0.625000 0.995146 Ca\n0.480454 0.374706 0.004256 Ca\n0.479380 0.376113 0.505613 Ca\n0.480454 0.875294 0.004256 Ca\n0.479380 0.873887 0.505613 Ca\n0.976026 0.375777 0.002798 Ca\n0.976251 0.375817 0.505128 Ca\n0.976026 0.874223 0.002798 Ca\n0.976251 0.874183 0.505128 Ca\n0.230340 0.375304 0.246906 Ca\n0.229217 0.376531 0.744642 Ca\n0.230340 0.874696 0.246906 Ca\n0.229217 0.873469 0.744643 Ca\n0.725912 0.374830 0.245844 Ca\n0.726417 0.375170 0.744987 Ca\n0.725912 0.875170 0.245844 Ca\n0.726417 0.874830 0.744988 Ca\n0.274215 0.125000 0.253982 Ca\n0.274395 0.125000 0.753788 Ca\n0.274161 0.625000 0.255544 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{
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{
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},
{
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0.502355 Mn\n0.000822 0.748455 0.749613 Mn\n0.503881 0.248444 0.252435 Mn\n0.501784 0.249126 0.750196 Mn\n0.500805 0.750692 0.251792 Mn\n0.501857 0.749231 0.750050 Mn\n0.104649 0.267386 0.103767 O\n0.106077 0.269847 0.607513 O\n0.106425 0.770158 0.105543 O\n0.104311 0.770017 0.602636 O\n0.609084 0.266257 0.107483 O\n0.602906 0.269798 0.601454 O\n0.602850 0.770342 0.102504 O\n0.604031 0.770291 0.603189 O\n0.398338 0.233910 0.393885 O\n0.397162 0.229496 0.890137 O\n0.397330 0.728423 0.397403 O\n0.396497 0.730344 0.892283 O\n0.885540 0.235257 0.391854 O\n0.891838 0.232581 0.897957 O\n0.891744 0.730618 0.397210 O\n0.896228 0.729560 0.897328 O\n0.139903 0.236290 0.360077 O\n0.143611 0.231537 0.852930 O\n0.146631 0.729989 0.356173 O\n0.142932 0.729635 0.852669 O\n0.646790 0.229543 0.353940 O\n0.646429 0.230151 0.853214 O\n0.646251 0.729557 0.353026 O\n0.646792 0.729212 0.852508 O\n0.362693 0.263246 0.141295 O\n0.357968 0.267888 0.648580 O\n0.357363 0.769255 0.146885 O\n0.354769 0.769967 0.646793 O\n0.852766 0.269690 0.141668 O\n0.853180 0.268516 0.642163 O\n0.852830 0.769667 0.143215 O\n0.853761 0.770962 0.647303 O\n0.361004 0.487682 0.142671 O\n0.354649 0.481265 0.647173 O\n0.359211 0.980014 0.145537 O\n0.357956 0.980633 0.648311 O\n0.853391 0.480755 0.142921 O\n0.853848 0.479068 0.647317 O\n0.852010 0.979914 0.142000 O\n0.853143 0.981427 0.642103 O\n0.141161 0.012785 0.358716 O\n0.143690 0.017551 0.853572 O\n0.145323 0.520934 0.357878 O\n0.142765 0.521165 0.851979 O\n0.646712 0.020057 0.352768 O\n0.647113 0.020495 0.852435 O\n0.646534 0.520855 0.354216 O\n0.646016 0.520126 0.853327 O\n0.399050 0.016640 0.394612 O\n0.398436 0.019309 0.892910 O\n0.396678 0.520958 0.397068 O\n0.395160 0.520807 0.889553 O\n0.886006 0.014046 0.391669 O\n0.891701 0.017280 0.898075 O\n0.891285 0.520041 0.397344 O\n0.896212 0.520535 0.897283 O\n0.104774 0.482198 0.104445 O\n0.103720 0.480342 0.603202 O\n0.106210 0.980383 0.104799 O\n0.106826 0.979602 0.606956 O\n0.608592 0.484496 0.107920 O\n0.604488 0.480635 0.602138 O\n0.603339 0.979002 0.102180 O\n0.602495 0.979272 0.602437 O\n0.001795 0.376451 0.285338 O\n0.008318 0.378163 0.785962 O\n0.007723 0.873584 0.285469 O\n0.008451 0.871794 0.786099 O\n0.510272 0.375423 0.288915 O\n0.511569 0.375408 0.779889 O\n0.511878 0.874708 0.291316 O\n0.511245 0.874616 0.790567 O\n0.498379 0.123753 0.211112 O\n0.490994 0.124600 0.709905 O\n0.490062 0.626345 0.211812 O\n0.490342 0.625362 0.708879 O\n0.991538 0.124645 0.216088 O\n0.989560 0.124897 0.723907 O\n0.991580 0.625324 0.214108 O\n0.987690 0.625008 0.708969 O\n0.239931 0.124169 0.025783 O\n0.247460 0.124734 0.534605 O\n0.239793 0.625909 0.035133 O\n0.240158 0.625281 0.540409 O\n0.739845 0.124271 0.040298 O\n0.740123 0.124857 0.540386 O\n0.740653 0.625726 0.039411 O\n0.738187 0.625171 0.541446 O\n0.260109 0.378453 0.474533 O\n0.253692 0.375434 0.964057 O\n0.260142 0.871342 0.464093 O\n0.259402 0.874593 0.962299 O\n0.759399 0.376056 0.461664 O\n0.757968 0.375234 0.960637 O\n0.759578 0.873932 0.461236 O\n0.759447 0.874775 0.959615 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
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],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.326079113646794,
"density_atomic": 0.08903384877524499,
"volume": 1797.069341615236,
"volume_molar": 6.763877831679673,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O96",
"formula_reduced": "SrCa7Ti3Mn5O24",
"formula_anonymous": "AB3C5D7E24",
"energy": -1277.1640192,
"energy_per_atom": -7.98227512,
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"band_gap": 0.5068000000000001,
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"total_magnetization": 59.9999992,
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"updated_at": "2021-11-28T01:34:33.035000Z",
"spacegroup": 1
},
{
"id": "mp-757676",
"created_at": "2022-09-04T14:43:53.636623Z",
"structure_string": "Li40 Fe10 P20 O90\n1.0\n12.745293 0.000000 -0.150291\n0.000000 7.185142 0.000000\n-2.158454 0.000000 19.324751\nLi Fe P O\n40 10 20 90\ndirect\n0.094947 0.520113 0.949489 Li\n0.091587 0.272726 0.830975 Li\n0.103668 0.013765 0.701601 Li\n0.102980 0.791128 0.561194 Li\n0.094947 0.479887 0.449489 Li\n0.091587 0.727274 0.330975 Li\n0.103668 0.986235 0.201601 Li\n0.102980 0.208872 0.061194 Li\n0.287631 0.794443 0.973639 Li\n0.300316 0.953687 0.836924 Li\n0.303363 0.542622 0.845164 Li\n0.300381 0.966589 0.642835 Li\n0.287631 0.205557 0.473639 Li\n0.300316 0.046313 0.336924 Li\n0.303363 0.457378 0.345164 Li\n0.300381 0.033411 0.142835 Li\n0.513052 0.258111 0.865071 Li\n0.500000 0.582793 0.750000 Li\n0.486948 0.258111 0.634929 Li\n0.500000 0.000000 0.500000 Li\n0.513052 0.741889 0.365071 Li\n0.500000 0.417207 0.250000 Li\n0.486948 0.741889 0.134929 Li\n0.500000 0.000000 0.000000 Li\n0.699619 0.966589 0.857165 Li\n0.696637 0.542622 0.654836 Li\n0.699684 0.953687 0.663076 Li\n0.712369 0.794443 0.526361 Li\n0.699619 0.033411 0.357165 Li\n0.696637 0.457378 0.154836 Li\n0.699684 0.046313 0.163076 Li\n0.712369 0.205557 0.026361 Li\n0.897020 0.791128 0.938806 Li\n0.896332 0.013765 0.798399 Li\n0.908413 0.272726 0.669025 Li\n0.905053 0.520113 0.550511 Li\n0.897020 0.208872 0.438806 Li\n0.896332 0.986235 0.298399 Li\n0.908413 0.727274 0.169025 Li\n0.905053 0.479887 0.050511 Li\n0.100685 0.536204 0.698715 Fe\n0.100685 0.463796 0.198715 Fe\n0.298631 0.520187 0.598613 Fe\n0.298631 0.479813 0.098613 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.701369 0.520187 0.901387 Fe\n0.701369 0.479813 0.401387 Fe\n0.899315 0.536204 0.801285 Fe\n0.899315 0.463796 0.301285 Fe\n0.100460 0.803093 0.834441 P\n0.098206 0.240585 0.568072 P\n0.100460 0.196907 0.334441 P\n0.098206 0.759415 0.068072 P\n0.292644 0.256117 0.953463 P\n0.305199 0.275509 0.741326 P\n0.292644 0.743883 0.453463 P\n0.305199 0.724491 0.241326 P\n0.503724 0.798729 0.873601 P\n0.496276 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0.261978 O\n0.193090 0.360584 0.142080 O\n0.324204 0.053243 0.941716 O\n0.187828 0.643150 0.038184 O\n0.273962 0.727423 0.531712 O\n0.327221 0.313538 0.664916 O\n0.268802 0.929859 0.241970 O\n0.385676 0.386233 0.935505 O\n0.324204 0.946757 0.441716 O\n0.402842 0.327246 0.791532 O\n0.273962 0.272577 0.031712 O\n0.403911 0.766619 0.822523 O\n0.327221 0.686462 0.164916 O\n0.409416 0.675358 0.654943 O\n0.399647 0.398975 0.552651 O\n0.385676 0.613767 0.435505 O\n0.481237 0.740874 0.948646 O\n0.402842 0.672754 0.291532 O\n0.403911 0.233381 0.322523 O\n0.454093 0.999374 0.617393 O\n0.409416 0.324642 0.154943 O\n0.399647 0.601025 0.052651 O\n0.545907 0.999374 0.882607 O\n0.481237 0.259126 0.448646 O\n0.518763 0.740874 0.551354 O\n0.454093 0.000626 0.117393 O\n0.600353 0.398975 0.947349 O\n0.590584 0.675358 0.845057 O\n0.545907 0.000626 0.382607 O\n0.596089 0.766619 0.677477 O\n0.597158 0.327246 0.708468 O\n0.518763 0.259126 0.051354 O\n0.614324 0.386233 0.564495 O\n0.600353 0.601025 0.447349 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O\n0.983174 0.323409 0.135795 O\n",
"nsites": 160,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.72049319523576,
"density_atomic": 0.0905301570937426,
"volume": 1767.3668657652106,
"volume_molar": 6.652082525123827,
"formula_full": "Li40 Fe10 P20 O90",
"formula_reduced": "Li4FeP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1104.14674409,
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"band_gap": 0.0337999999999999,
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"updated_at": "2021-11-28T01:36:08.629000Z",
"spacegroup": 13
},
{
"id": "mp-686499",
"created_at": "2022-09-04T14:45:13.767069Z",
"structure_string": "Ba32 Sb7 Pb25 O96\n1.0\n8.670677 0.000160 0.001102\n0.001262 15.489139 7.746293\n0.002461 -0.014184 19.394129\nBa Sb Pb O\n32 7 25 96\ndirect\n0.250062 0.061859 0.125622 Ba\n0.248570 0.563414 0.123496 Ba\n0.249380 0.312410 0.624905 Ba\n0.248732 0.811469 0.626223 Ba\n0.249138 0.314548 0.124271 Ba\n0.249222 0.063036 0.624704 Ba\n0.249784 0.438735 0.374498 Ba\n0.251140 0.187732 0.375270 Ba\n0.251572 0.812771 0.125310 Ba\n0.247957 0.561459 0.625516 Ba\n0.250179 0.938007 0.375584 Ba\n0.250570 0.186599 0.876711 Ba\n0.248984 0.687995 0.375326 Ba\n0.250922 0.686977 0.875545 Ba\n0.252224 0.436625 0.874980 Ba\n0.249025 0.937214 0.875482 Ba\n0.750363 0.062447 0.125558 Ba\n0.751030 0.314065 0.124246 Ba\n0.750757 0.062862 0.625357 Ba\n0.749591 0.563825 0.124812 Ba\n0.750428 0.312980 0.624311 Ba\n0.751178 0.813409 0.124169 Ba\n0.751497 0.437829 0.375152 Ba\n0.750379 0.186777 0.875312 Ba\n0.751304 0.562091 0.625419 Ba\n0.750603 0.937147 0.375942 Ba\n0.749073 0.812425 0.625802 Ba\n0.749113 0.687045 0.875835 Ba\n0.750616 0.188428 0.373879 Ba\n0.750272 0.686777 0.375387 Ba\n0.752914 0.436692 0.876144 Ba\n0.747561 0.937747 0.875315 Ba\n0.000613 0.999445 0.000285 Sb\n0.500109 0.124869 0.250503 Sb\n0.499407 0.875249 0.749628 Sb\n0.000765 0.499909 0.000051 Sb\n0.000411 0.251503 0.500008 Sb\n0.000491 0.500046 0.500041 Sb\n-0.000020 0.748483 0.500571 Sb\n0.999123 0.874490 0.750373 Pb\n0.500616 0.625475 0.249743 Pb\n0.499829 0.374286 0.750522 Pb\n0.500525 0.249013 0.002227 Pb\n0.500007 0.373874 0.249944 Pb\n0.500749 0.876568 0.250624 Pb\n0.500150 -0.000056 0.000234 Pb\n0.498708 0.123174 0.750026 Pb\n0.500118 0.751033 0.998324 Pb\n0.500264 0.500173 0.000094 Pb\n0.500498 0.250664 0.499833 Pb\n0.499617 0.500203 0.499896 Pb\n0.500846 0.626071 0.750127 Pb\n0.499440 0.000237 0.500299 Pb\n0.500225 0.749614 0.500432 Pb\n0.000274 0.125392 0.250098 Pb\n0.000475 0.249750 0.000161 Pb\n-0.000046 0.375288 0.250002 Pb\n0.999839 0.749852 -0.000090 Pb\n0.000722 0.624714 0.250893 Pb\n0.999276 0.124218 0.750440 Pb\n0.999496 0.374997 0.748883 Pb\n0.000593 0.875186 0.250071 Pb\n0.000641 0.624490 0.750707 Pb\n0.999313 0.000199 0.500139 Pb\n0.002783 0.116459 0.001142 O\n0.999797 0.383032 0.999046 O\n0.999117 0.881455 0.001107 O\n0.000424 0.940818 0.117505 O\n0.000953 0.058033 0.882888 O\n0.999703 0.806319 0.383969 O\n0.249346 0.250886 0.000580 O\n0.249214 0.750542 0.996435 O\n0.249387 0.001231 0.499569 O\n0.231938 0.501018 0.499721 O\n0.248627 0.373127 0.249755 O\n0.247567 0.122077 0.748627 O\n0.249234 0.877156 0.250524 O\n0.249391 0.625955 0.748722 O\n0.265378 0.125467 0.251146 O\n0.247925 0.623208 0.251040 O\n0.246846 0.376663 0.748783 O\n0.264814 0.872723 0.751457 O\n0.235444 0.997878 0.000282 O\n0.235458 0.499350 0.000739 O\n0.233983 0.251002 0.501783 O\n0.233623 0.747539 0.499552 O\n0.501928 0.243048 0.248669 O\n0.500074 0.067521 0.367899 O\n0.496649 0.992520 0.749897 O\n0.501243 0.375394 0.000812 O\n0.498012 0.749651 0.252597 O\n0.497599 0.124433 0.000041 O\n0.499617 0.125834 0.499226 O\n0.499734 0.310502 0.375876 O\n0.501609 0.561191 0.376909 O\n0.499167 0.311399 0.876358 O\n0.500799 0.181635 0.132878 O\n0.499817 0.375557 0.499113 O\n0.499428 0.625258 0.998894 O\n0.500378 0.500341 0.749429 O\n0.503459 0.875895 0.999363 O\n0.504375 0.814538 0.376622 O\n0.496147 0.059531 0.875943 O\n0.501505 0.499353 0.250989 O\n0.499664 0.248634 0.750739 O\n0.499906 0.689573 0.124137 O\n0.500957 0.625653 0.498772 O\n0.498304 0.874844 0.501028 O\n0.497039 0.006909 0.251491 O\n0.502977 0.816319 0.867199 O\n0.496050 0.437167 0.622828 O\n0.500671 0.939052 0.124587 O\n0.499562 0.564157 0.875921 O\n0.500792 0.758306 0.748632 O\n0.498085 0.935387 0.632321 O\n0.499125 0.437876 0.124221 O\n0.502126 0.188013 0.623892 O\n0.502778 0.688711 0.624156 O\n0.765661 0.000884 0.999241 O\n0.765968 0.500033 0.000443 O\n0.766958 0.253537 0.499797 O\n0.766827 0.747065 0.500757 O\n0.734603 0.122445 0.250753 O\n0.752036 0.376551 0.746305 O\n0.753485 0.625638 0.251637 O\n0.734156 0.875973 0.748640 O\n0.751121 0.371984 0.250979 O\n0.750305 0.121633 0.751279 O\n0.752220 0.876606 0.248792 O\n0.752056 0.627196 0.750983 O\n0.751409 0.250167 0.001925 O\n0.750800 0.748754 0.999449 O\n0.768914 0.499636 0.499779 O\n0.749125 0.998225 0.500394 O\n0.000751 0.189038 0.125047 O\n0.998509 0.062439 0.375532 O\n0.998516 0.134376 0.498316 O\n0.996089 0.249565 0.251240 O\n0.001794 0.440061 0.117510 O\n0.002897 0.312041 0.383771 O\n0.996650 0.498195 0.252348 O\n0.002006 0.375579 0.500337 O\n0.001386 0.616825 0.000433 O\n-0.000023 0.686381 0.123563 O\n0.001047 0.558127 0.384514 O\n0.999354 0.623678 0.501074 O\n0.004714 0.749792 0.252122 O\n0.996994 0.999349 0.749661 O\n0.998350 0.192188 0.616534 O\n0.000641 0.249928 0.747491 O\n0.000278 0.441444 0.615425 O\n0.996148 0.309969 0.876245 O\n0.997534 0.501402 0.747807 O\n0.001429 0.688921 0.616889 O\n0.002413 0.558537 0.882819 O\n0.001135 0.000085 0.250819 O\n0.003008 0.751125 0.747874 O\n0.000243 0.866251 0.500991 O\n0.996453 0.810453 0.875321 O\n0.999900 0.938552 0.624678 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ba",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-Sb",
"density": 7.623771853348644,
"density_atomic": 0.061405971453273554,
"volume": 2605.6097837610287,
"volume_molar": 9.807093052151298,
"formula_full": "Ba32 Sb7 Pb25 O96",
"formula_reduced": "Ba32Sb7Pb25O96",
"formula_anonymous": "A7B25C32D96",
"energy": -1014.0917018,
"energy_per_atom": -6.33807313625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -948.1397018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.322000Z",
"spacegroup": 65
}
]
}