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{
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"elements": [
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"chemical_system": "O-P-Y",
"density": 2.7390798514792967,
"density_atomic": 0.06581409213118045,
"volume": 2370.3130279311804,
"volume_molar": 9.15022993555345,
"formula_full": "Y12 P36 O108",
"formula_reduced": "Y(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -1276.4277723999996,
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"updated_at": "2021-11-28T01:37:25.361000Z",
"spacegroup": 14
},
{
"id": "mp-1247714",
"created_at": "2022-09-04T14:39:27.112376Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O96\n1.0\n10.905976 0.000519 -0.002039\n0.000727 15.305632 -0.001505\n-0.002013 -0.001059 10.765868\nSr Ca Ti Mn O\n4 28 12 20 96\ndirect\n0.012931 0.124758 0.498116 Sr\n0.486450 0.375064 0.002129 Sr\n0.235992 0.375741 0.248387 Sr\n0.269256 0.124465 0.253296 Sr\n0.017939 0.124786 0.995152 Ca\n0.022706 0.625163 0.497224 Ca\n0.018654 0.625250 0.995101 Ca\n0.524149 0.124811 0.495799 Ca\n0.524977 0.124932 0.994913 Ca\n0.524073 0.625187 0.495646 Ca\n0.524079 0.625133 0.995267 Ca\n0.480486 0.376610 0.506906 Ca\n0.480869 0.875241 0.004346 Ca\n0.479810 0.873309 0.505939 Ca\n0.976094 0.376271 0.002304 Ca\n0.975497 0.376089 0.505356 Ca\n0.975615 0.873699 0.002493 Ca\n0.976123 0.873874 0.505018 Ca\n0.228876 0.377267 0.743343 Ca\n0.230758 0.874317 0.247410 Ca\n0.229087 0.872722 0.744342 Ca\n0.727452 0.374745 0.247078 Ca\n0.726678 0.375157 0.744419 Ca\n0.726315 0.875164 0.246076 Ca\n0.726367 0.874839 0.744772 Ca\n0.275384 0.124621 0.754693 Ca\n0.274607 0.625338 0.255405 Ca\n0.273398 0.625381 0.751707 Ca\n0.766690 0.124880 0.254142 Ca\n0.768426 0.125058 0.755300 Ca\n0.767909 0.625203 0.254427 Ca\n0.773044 0.624954 0.755659 Ca\n0.997233 0.998124 0.249508 Ti\n0.998686 0.998344 0.751831 Ti\n0.997082 0.500522 0.250650 Ti\n0.251403 0.998803 0.998383 Ti\n0.252304 0.997748 0.502819 Ti\n0.249162 0.501526 0.998017 Ti\n0.249888 0.249684 0.997191 Ti\n0.251710 0.251493 0.504247 Ti\n0.250666 0.750012 0.999295 Ti\n0.995841 0.251230 0.249901 Ti\n0.998317 0.251546 0.751486 Ti\n0.998744 0.750101 0.250363 Ti\n0.000455 0.501775 0.749453 Mn\n0.502734 0.999390 0.252028 Mn\n0.502240 0.999772 0.752002 Mn\n0.502196 0.501560 0.252398 Mn\n0.501443 0.501754 0.748272 Mn\n0.251618 0.502374 0.500709 Mn\n0.748343 0.999228 0.001555 Mn\n0.746741 0.998488 0.501427 Mn\n0.749909 0.500362 0.000577 Mn\n0.749905 0.501094 0.502566 Mn\n0.252196 0.748536 0.498956 Mn\n0.749745 0.249545 0.001964 Mn\n0.746613 0.251123 0.501643 Mn\n0.748479 0.750899 0.000141 Mn\n0.750021 0.749275 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 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O\n0.759578 0.873932 0.461236 O\n0.759447 0.874775 0.959615 O\n",
"nsites": 160,
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"elements": [
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"density": 4.326079113646794,
"density_atomic": 0.08903384877524499,
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"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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"updated_at": "2021-11-28T01:34:33.035000Z",
"spacegroup": 1
},
{
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"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 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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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H\n0.390666 0.635615 0.534571 H\n0.109334 0.135615 0.034571 H\n0.609334 0.364385 0.465429 H\n0.890666 0.864385 0.965429 H\n0.471816 0.710233 0.601731 H\n0.028184 0.210233 0.101731 H\n0.528184 0.289767 0.398269 H\n0.971816 0.789767 0.898269 H\n0.564714 0.623041 0.565608 H\n0.935286 0.123041 0.065608 H\n0.435286 0.376959 0.434392 H\n0.064714 0.876959 0.934392 H\n0.486400 0.603340 0.358569 H\n0.013600 0.103340 0.858569 H\n0.513600 0.396660 0.641431 H\n0.986400 0.896660 0.141431 H\n0.646096 0.581868 0.401987 H\n0.853904 0.081868 0.901987 H\n0.353904 0.418132 0.598013 H\n0.146096 0.918132 0.098013 H\n0.643367 0.648261 0.333055 H\n0.856633 0.148261 0.833055 H\n0.356633 0.351739 0.666945 H\n0.143367 0.851739 0.166945 H\n0.750814 0.793929 0.543247 H\n0.749186 0.293929 0.043247 H\n0.249186 0.206071 0.456753 H\n0.250814 0.706071 0.956753 H\n0.805661 0.761284 0.445465 H\n0.694339 0.261284 0.945465 H\n0.194339 0.238716 0.554535 H\n0.305661 0.738716 0.054535 H\n0.803403 0.694941 0.514589 H\n0.696597 0.194941 0.014589 H\n0.196597 0.305059 0.485411 H\n0.303403 0.805059 0.985411 H\n0.480454 0.168698 0.349426 H\n0.019546 0.668698 0.849426 H\n0.519546 0.831302 0.650574 H\n0.980454 0.331302 0.150574 H\n0.275185 0.980796 0.814859 H\n0.224815 0.480796 0.314859 H\n0.724815 0.019204 0.185141 H\n0.775185 0.519204 0.685141 H\n0.109888 0.941866 0.783068 H\n0.390112 0.441866 0.283068 H\n0.890112 0.058134 0.216932 H\n0.609888 0.558134 0.716932 H\n0.196143 0.007823 0.729744 H\n0.303857 0.507823 0.229744 H\n0.803857 0.992177 0.270256 H\n0.696143 0.492177 0.770256 H\n0.206198 0.780816 0.788056 H\n0.293802 0.280816 0.288056 H\n0.793802 0.219184 0.211944 H\n0.706198 0.719184 0.711944 H\n0.380077 0.807964 0.815109 H\n0.119923 0.307964 0.315109 H\n0.619923 0.192036 0.184891 H\n0.880077 0.692036 0.684891 H\n0.347524 0.736107 0.731680 H\n0.152476 0.236107 0.231680 H\n0.652476 0.263893 0.268320 H\n0.847524 0.763893 0.768320 H\n0.200242 0.782122 0.585323 H\n0.299758 0.282122 0.085323 H\n0.799758 0.217878 0.414677 H\n0.700242 0.717878 0.914677 H\n0.130814 0.878578 0.588926 H\n0.369186 0.378578 0.088926 H\n0.869186 0.121422 0.411074 H\n0.630814 0.621422 0.911074 H\n0.065498 0.816134 0.652779 H\n0.434502 0.316134 0.152779 H\n0.934502 0.183866 0.347221 H\n0.565498 0.683866 0.847221 H\n0.458305 0.921811 0.327763 H\n0.041695 0.421811 0.827763 H\n0.541695 0.078189 0.672237 H\n0.958305 0.578189 0.172237 H\n0.560671 0.927161 0.243030 H\n0.939329 0.427161 0.743030 H\n0.439329 0.072839 0.756970 H\n0.060671 0.572839 0.256970 H\n0.380847 0.901990 0.233315 H\n0.119153 0.401990 0.733315 H\n0.619153 0.098010 0.766685 H\n0.880847 0.598010 0.266685 H\n0.499250 0.054810 0.140270 H\n0.000750 0.554810 0.640270 H\n0.500750 0.945190 0.859730 H\n0.999250 0.445190 0.359730 H\n0.380226 0.132446 0.172263 H\n0.119774 0.632446 0.672263 H\n0.619774 0.867554 0.827737 H\n0.880226 0.367554 0.327737 H\n0.317784 0.035783 0.141801 H\n0.182216 0.535783 0.641801 H\n0.682216 0.964217 0.858199 H\n0.817784 0.464217 0.358199 H\n0.153336 0.021673 0.272413 H\n0.346664 0.521673 0.772413 H\n0.846664 0.978327 0.727587 H\n0.653336 0.478327 0.227587 H\n0.189056 0.119601 0.317411 H\n0.310944 0.619601 0.817411 H\n0.810944 0.880399 0.682589 H\n0.689056 0.380399 0.182589 H\n0.211946 0.039990 0.371061 H\n0.288054 0.539990 0.871061 H\n0.788054 0.960010 0.628939 H\n0.711946 0.460010 0.128939 H\n0.168054 0.060274 0.504499 H\n0.331946 0.560274 0.004499 H\n0.831946 0.939726 0.495501 H\n0.668054 0.439726 0.995501 H\n0.261632 0.093882 0.592744 H\n0.238368 0.593882 0.092744 H\n0.738368 0.906118 0.407256 H\n0.761632 0.406118 0.907256 H\n0.194169 0.996676 0.574991 H\n0.305831 0.496676 0.074991 H\n0.805831 0.003324 0.425009 H\n0.694169 0.503324 0.925009 H\n0.243337 0.043039 0.546919 C\n0.256663 0.543039 0.046919 C\n0.756663 0.956961 0.453081 C\n0.743337 0.456961 0.953081 C\n0.457688 0.796658 0.439065 C\n0.042312 0.296658 0.939065 C\n0.542312 0.203342 0.560935 C\n0.957688 0.703342 0.060935 C\n0.192385 0.682292 0.427431 C\n0.307615 0.182292 0.927431 C\n0.807615 0.317708 0.572569 C\n0.692385 0.817708 0.072569 C\n0.314402 0.728140 0.281361 C\n0.185598 0.228140 0.781361 C\n0.685598 0.271860 0.718639 C\n0.814402 0.771860 0.218639 C\n0.156457 0.848276 0.393236 C\n0.343543 0.348276 0.893236 C\n0.843543 0.151724 0.606764 C\n0.656457 0.651724 0.106764 C\n0.489394 0.666308 0.549655 C\n0.010606 0.166308 0.049655 C\n0.510606 0.333692 0.450345 C\n0.989394 0.833692 0.950345 C\n0.585293 0.629132 0.381566 C\n0.914707 0.129132 0.881566 C\n0.414707 0.370868 0.618434 C\n0.085293 0.870868 0.118434 C\n0.747509 0.744392 0.495019 C\n0.752491 0.244392 0.995019 C\n0.252491 0.255608 0.504981 C\n0.247509 0.755608 0.004981 C\n0.530618 0.110060 0.343085 C\n0.969382 0.610060 0.843085 C\n0.469382 0.889940 0.656915 C\n0.030618 0.389940 0.156915 C\n0.212741 0.959081 0.762979 C\n0.287259 0.459081 0.262979 C\n0.787259 0.040919 0.237021 C\n0.712741 0.540919 0.737021 C\n0.310267 0.791746 0.765060 C\n0.189733 0.291746 0.265060 C\n0.689733 0.208254 0.234940 C\n0.810267 0.708254 0.734940 C\n0.160868 0.833548 0.624482 C\n0.339132 0.333548 0.124482 C\n0.839132 0.166452 0.375518 C\n0.660868 0.666452 0.875518 C\n0.457314 0.939008 0.269169 C\n0.042686 0.439008 0.769169 C\n0.542686 0.060992 0.730831 C\n0.957314 0.560992 0.230831 C\n0.402994 0.069931 0.173350 C\n0.097006 0.569931 0.673350 C\n0.597006 0.930069 0.826650 C\n0.902994 0.430069 0.326650 C\n0.223543 0.058157 0.313316 C\n0.276457 0.558157 0.813316 C\n0.776457 0.941843 0.686684 C\n0.723543 0.441843 0.186684 C\n0.369521 0.015123 0.508837 O\n0.130479 0.515123 0.008837 O\n0.630479 0.984877 0.491163 O\n0.869521 0.484877 0.991163 O\n",
"nsites": 248,
"nelements": 5,
"elements": [
"In",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-In-O-Si",
"density": 1.0925210048467735,
"density_atomic": 0.08779114396484557,
"volume": 2824.886301735711,
"volume_molar": 6.859622153245276,
"formula_full": "In4 Si16 H164 C60 O4",
"formula_reduced": "InSi4H41C15O",
"formula_anonymous": "ABC4D15E41",
"energy": -1283.16206699,
"energy_per_atom": -5.174040592701613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1280.41406699,
"band_gap": 3.5755,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0149479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.536000Z",
"spacegroup": 14
}
]
}