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{
"id": "mp-1213612",
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"structure_string": "Fe4 H72 C24 N24 O52\n1.0\n0.000000 7.099425 0.000000\n11.619005 0.000000 -7.932903\n-11.518182 0.000000 -12.519100\nFe H C N O\n4 72 24 24 52\ndirect\n0.183670 0.062354 0.822036 Fe\n0.816330 0.937646 0.177964 Fe\n0.683670 0.437646 0.677964 Fe\n0.316330 0.562354 0.322036 Fe\n0.200466 0.186983 0.967284 H\n0.799534 0.813017 0.032716 H\n0.700466 0.313017 0.532716 H\n0.299534 0.686983 0.467284 H\n0.364693 0.409564 0.766763 H\n0.635307 0.590436 0.233237 H\n0.864693 0.090436 0.733237 H\n0.135307 0.909564 0.266763 H\n0.511884 0.432272 0.392297 H\n0.488116 0.567728 0.607703 H\n0.011884 0.067728 0.107703 H\n0.988116 0.932272 0.892297 H\n0.171511 0.230288 0.603067 H\n0.828489 0.769712 0.396933 H\n0.671511 0.269712 0.896933 H\n0.328489 0.730288 0.103067 H\n0.608779 0.531566 0.430627 H\n0.391221 0.468434 0.569373 H\n0.108779 0.968434 0.069373 H\n0.891221 0.031566 0.930627 H\n0.712429 0.803715 0.787796 H\n0.287571 0.196285 0.212204 H\n0.212429 0.696285 0.712204 H\n0.787571 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0.837154 H\n0.486857 0.029660 0.162846 H\n0.013143 0.529660 0.662846 H\n0.986857 0.470340 0.337154 H\n0.831775 0.566795 0.535855 H\n0.168225 0.433205 0.464145 H\n0.331775 0.933205 0.964145 H\n0.668225 0.066795 0.035855 H\n0.480595 0.095441 0.723084 H\n0.519405 0.904559 0.276916 H\n0.980595 0.404559 0.776916 H\n0.019405 0.595441 0.223084 H\n0.512994 0.043987 0.916190 H\n0.487006 0.956013 0.083810 H\n0.012994 0.456013 0.583810 H\n0.987006 0.543987 0.416190 H\n0.259553 0.640127 0.949638 C\n0.740447 0.359873 0.050362 C\n0.759553 0.859873 0.550362 C\n0.240447 0.140127 0.449638 C\n0.213457 0.468064 0.911362 C\n0.786543 0.531936 0.088638 C\n0.713457 0.031936 0.588638 C\n0.286543 0.968064 0.411362 C\n0.247482 0.768393 0.615693 C\n0.752518 0.231607 0.384307 C\n0.747482 0.731607 0.884307 C\n0.252518 0.268393 0.115693 C\n0.201903 0.941576 0.651049 C\n0.798097 0.058424 0.348951 C\n0.701903 0.558424 0.848951 C\n0.298097 0.441576 0.151049 C\n0.191885 0.843501 0.752209 C\n0.808115 0.156499 0.247791 C\n0.691885 0.656499 0.747791 C\n0.308115 0.343501 0.252209 C\n0.687287 0.930283 0.686059 C\n0.312713 0.069717 0.313941 C\n0.187287 0.569717 0.813941 C\n0.812713 0.430283 0.186059 C\n0.220980 0.764061 0.694632 N\n0.779020 0.235938 0.305368 N\n0.720980 0.735939 0.805368 N\n0.279020 0.264062 0.194632 N\n0.182436 0.480168 0.834523 N\n0.817564 0.519832 0.165477 N\n0.682436 0.019832 0.665477 N\n0.317564 0.980168 0.334523 N\n0.184966 0.932653 0.729512 N\n0.815034 0.067347 0.270488 N\n0.684966 0.567347 0.770488 N\n0.315034 0.432653 0.229512 N\n0.235603 0.859456 0.595902 N\n0.764397 0.140544 0.404098 N\n0.735603 0.640544 0.904098 N\n0.264397 0.359456 0.095902 N\n0.227575 0.648122 0.871508 N\n0.772425 0.351878 0.128492 N\n0.727575 0.851878 0.628492 N\n0.272425 0.148122 0.371508 N\n0.250265 0.548574 0.967664 N\n0.749735 0.451426 0.032336 N\n0.750265 0.951426 0.532336 N\n0.249735 0.048574 0.467664 N\n0.392005 0.134725 0.759225 O\n0.607995 0.865275 0.240775 O\n0.892005 0.365275 0.740775 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O\n0.210387 0.387374 0.934515 O\n0.789613 0.612626 0.065485 O\n0.710387 0.112626 0.565485 O\n0.289613 0.887374 0.434515 O\n0.173141 0.829521 0.822957 O\n0.826859 0.170479 0.177043 O\n0.673141 0.670479 0.677043 O\n0.326859 0.329521 0.322957 O\n0.295087 0.711256 0.000074 O\n0.704913 0.288744 0.999926 O\n0.795087 0.788744 0.499926 O\n0.204913 0.211256 0.500074 O\n0.428562 0.001105 0.879844 O\n0.571438 0.998895 0.120156 O\n0.928562 0.498895 0.620156 O\n0.071438 0.501105 0.379844 O\n",
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"elements": [
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"density_atomic": 0.10467643306430323,
"volume": 1681.3717744077348,
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"formula_full": "Fe4 H72 C24 N24 O52",
"formula_reduced": "FeH18C6N6O13",
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"updated_at": "2021-11-28T01:36:05.373000Z",
"spacegroup": 14
},
{
"id": "mp-1202705",
"created_at": "2022-09-04T14:43:07.052948Z",
"structure_string": "Cs4 Ga4 H24 C8 F8\n1.0\n-3.247042 0.000000 7.673609\n0.000000 -9.894178 0.000000\n10.520590 4.947089 0.000000\nCs Ga H C F\n4 4 24 8 8\ndirect\n0.236727 0.452468 0.656346 Cs\n0.263273 0.796122 0.343654 Cs\n0.763273 0.547532 0.343654 Cs\n0.736727 0.203878 0.656346 Cs\n0.280130 0.104244 0.753455 Ga\n0.219870 0.350789 0.246545 Ga\n0.719870 0.895756 0.246545 Ga\n0.780130 0.649211 0.753455 Ga\n0.219715 0.816266 0.670319 H\n0.280285 0.145947 0.329681 H\n0.780285 0.183734 0.329681 H\n0.719715 0.854053 0.670319 H\n0.062061 0.903021 0.733306 H\n0.437939 0.169715 0.266694 H\n0.937939 0.096979 0.266694 H\n0.562061 0.830285 0.733306 H\n0.045083 0.871672 0.566587 H\n0.454917 0.305085 0.433413 H\n0.954917 0.128328 0.433413 H\n0.545083 0.694915 0.566587 H\n0.570044 0.130935 0.945799 H\n0.929956 0.185136 0.054201 H\n0.429956 0.869065 0.054201 H\n0.070044 0.814864 0.945799 H\n0.541367 0.311216 0.949254 H\n0.958633 0.361962 0.050746 H\n0.458633 0.688784 0.050746 H\n0.041367 0.638038 0.949254 H\n0.426636 0.235005 0.017806 H\n0.073364 0.217198 0.982194 H\n0.573364 0.764995 0.982194 H\n0.926636 0.782802 0.017806 H\n0.136675 0.902545 0.672114 C\n0.363325 0.230432 0.327886 C\n0.863325 0.097455 0.327886 C\n0.636675 0.769568 0.672114 C\n0.475366 0.206387 0.935612 C\n0.024634 0.270775 0.064388 C\n0.524634 0.793613 0.064388 C\n0.975366 0.729225 0.935612 C\n0.363084 0.105239 0.620834 F\n0.136916 0.484405 0.379166 F\n0.636916 0.894761 0.379166 F\n0.863084 0.515595 0.620834 F\n0.121920 0.239944 0.739287 F\n0.378080 0.500657 0.260713 F\n0.878080 0.760056 0.260713 F\n0.621920 0.499343 0.739287 F\n",
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{
"id": "mp-695422",
"created_at": "2022-09-04T14:43:10.063692Z",
"structure_string": "Cd4 Ge4 P4 H12 O28\n1.0\n8.028484 0.000000 0.000000\n3.136099 8.155458 0.000000\n0.428507 0.346607 9.243423\nCd Ge P H O\n4 4 4 12 28\ndirect\n0.727290 0.774887 0.866355 Cd\n0.341858 0.857085 0.208207 Cd\n0.454365 0.836115 0.571331 Cd\n0.734401 0.257180 0.076909 Cd\n0.149319 0.432369 0.007961 Ge\n0.514526 0.138548 0.405964 Ge\n0.367587 0.064090 0.887023 Ge\n0.997079 0.600468 0.454876 Ge\n0.111538 0.189654 0.616655 P\n0.308935 0.467165 0.191889 P\n0.729427 0.432241 0.716980 P\n0.912604 0.940821 0.272966 P\n0.900914 0.919865 0.573331 H\n0.581965 0.563658 0.104998 H\n0.360672 0.613091 0.435979 H\n0.627413 0.288535 0.582598 H\n0.733927 0.542094 0.411443 H\n0.764936 0.536301 0.188315 H\n0.917591 0.078333 0.860299 H\n0.420892 0.366427 0.851548 H\n0.041425 0.085208 0.402655 H\n0.023923 0.884844 0.701137 H\n0.726017 0.066836 0.856987 H\n0.016855 0.715779 0.032618 H\n0.911509 0.962451 0.666845 O\n0.468959 0.882457 0.998970 O\n0.209912 0.135486 0.051853 O\n0.662497 0.385372 0.572066 O\n0.052856 0.849811 0.161173 O\n0.238547 0.275742 0.566279 O\n0.563486 0.030286 0.773930 O\n0.187646 0.518323 0.327339 O\n0.315482 0.329973 0.870591 O\n0.462915 0.302764 0.222617 O\n0.377039 0.593863 0.119498 O\n0.059005 0.600008 0.623016 O\n0.043124 0.280561 0.025670 O\n0.910323 0.827220 0.409664 O\n0.201713 0.061981 0.756336 O\n0.207693 0.709225 0.788957 O\n0.845187 0.537359 0.358291 O\n0.625005 0.392722 0.846466 O\n0.361829 0.715766 0.780165 O\n0.716665 0.517391 0.096898 O\n0.721502 0.021776 0.220122 O\n0.397839 0.004581 0.378473 O\n0.698482 0.617447 0.690224 O\n0.826204 0.057588 0.924133 O\n0.430986 0.680937 0.405674 O\n0.986870 0.637127 0.973075 O\n0.935117 0.333101 0.728449 O\n0.953149 0.094490 0.327204 O\n",
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"chemical_system": "Cd-Ge-H-O-P",
"density": 3.6331270168647114,
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"formula_full": "Cd4 Ge4 P4 H12 O28",
"formula_reduced": "CdGePH3O7",
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"energy": -303.17937152,
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"spacegroup": 1
},
{
"id": "mp-758916",
"created_at": "2022-09-04T14:43:09.413904Z",
"structure_string": "Ga4 P6 H24 N6 O24\n1.0\n5.183901 6.715412 0.000000\n-5.183901 6.715412 0.000000\n0.000000 3.248610 8.581398\nGa P H N O\n4 6 24 6 24\ndirect\n0.743610 0.591232 0.421129 Ga\n0.591232 0.743610 0.921129 Ga\n0.408768 0.256390 0.078871 Ga\n0.256390 0.408768 0.578871 Ga\n0.669787 0.918818 0.160982 P\n0.918818 0.669787 0.660982 P\n0.503032 0.496968 0.250000 P\n0.496968 0.503032 0.750000 P\n0.081182 0.330213 0.339018 P\n0.330213 0.081182 0.839018 P\n0.714692 0.963589 0.478008 H\n0.963589 0.714692 0.978008 H\n0.398859 0.877544 0.435272 H\n0.852563 0.376846 0.126902 H\n0.877544 0.398859 0.935272 H\n0.070823 0.991867 0.313926 H\n0.218865 0.901367 0.178962 H\n0.792909 0.141787 0.435449 H\n0.858213 0.207091 0.064551 H\n0.098633 0.781135 0.321038 H\n0.376846 0.852563 0.626902 H\n0.008133 0.929177 0.186074 H\n0.991867 0.070823 0.813926 H\n0.623154 0.147437 0.373098 H\n0.901367 0.218865 0.678962 H\n0.141787 0.792909 0.935449 H\n0.207091 0.858213 0.564551 H\n0.781135 0.098633 0.821038 H\n0.929177 0.008133 0.686074 H\n0.122456 0.601141 0.064728 H\n0.147437 0.623154 0.873098 H\n0.601141 0.122456 0.564728 H\n0.036411 0.285308 0.021992 H\n0.285308 0.036411 0.521992 H\n0.907186 0.317385 0.035321 N\n0.102049 0.897951 0.250000 N\n0.682615 0.092814 0.464679 N\n0.317385 0.907186 0.535321 N\n0.897951 0.102049 0.750000 N\n0.092814 0.682615 0.964679 N\n0.966958 0.506215 0.339797 O\n0.633645 0.801756 0.327713 O\n0.722489 0.819127 0.031417 O\n0.506215 0.966958 0.839797 O\n0.987530 0.190991 0.358252 O\n0.801756 0.633645 0.827713 O\n0.819127 0.722489 0.531417 O\n0.675188 0.487078 0.282739 O\n0.460573 0.639971 0.108970 O\n0.190991 0.987530 0.858252 O\n0.360029 0.539427 0.391030 O\n0.487078 0.675188 0.782739 O\n0.512922 0.324812 0.217261 O\n0.639971 0.460573 0.608970 O\n0.809009 0.012470 0.141748 O\n0.539427 0.360029 0.891030 O\n0.324812 0.512922 0.717261 O\n0.180873 0.277511 0.468583 O\n0.198244 0.366355 0.172287 O\n0.012470 0.809009 0.641748 O\n0.493785 0.033042 0.160203 O\n0.277511 0.180873 0.968583 O\n0.366355 0.198244 0.672287 O\n0.033042 0.493785 0.660203 O\n",
"nsites": 64,
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"formula_full": "Ga4 P6 H24 N6 O24",
"formula_reduced": "Ga2P3H12(NO4)3",
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"energy": -400.93057911,
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},
{
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{
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"created_at": "2022-09-04T14:43:51.030517Z",
"structure_string": "Li4 V3 Fe3 Sn2 O16\n1.0\n5.987309 0.000000 0.000000\n-2.979931 5.198256 0.000000\n-0.027287 -0.029495 9.803032\nLi V Fe Sn O\n4 3 3 2 16\ndirect\n0.658788 0.330953 0.104281 Li\n0.007427 0.002972 0.006894 Li\n0.005913 0.002070 0.505836 Li\n0.324798 0.663262 0.606561 Li\n0.173603 0.824436 0.282795 V\n0.342980 0.170991 0.780102 V\n0.171510 0.342775 0.286386 V\n0.833054 0.662266 0.787101 Fe\n0.832343 0.170430 0.787141 Fe\n0.668772 0.832165 0.285643 Fe\n0.665779 0.331749 0.508294 Sn\n0.336431 0.667921 0.007987 Sn\n0.842086 0.677334 0.400524 O\n0.959382 0.479008 0.660965 O\n0.641576 0.321104 0.892681 O\n0.015660 0.007645 0.693278 O\n0.011652 0.994202 0.194113 O\n0.842807 0.161478 0.399829 O\n0.508343 0.475139 0.660945 O\n0.509643 0.033396 0.661505 O\n0.682185 0.841414 0.901332 O\n0.324012 0.157351 0.400942 O\n0.476679 0.964226 0.162713 O\n0.479212 0.516527 0.162432 O\n0.326395 0.679017 0.393945 O\n0.164284 0.840365 0.899119 O\n0.031555 0.526604 0.158494 O\n0.163130 0.323504 0.900322 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn-V",
"density": 4.580057780408231,
"density_atomic": 0.09177159402114753,
"volume": 305.10530299329633,
"volume_molar": 6.562096718743143,
"formula_full": "Li4 V3 Fe3 Sn2 O16",
"formula_reduced": "Li4V3Fe3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -208.77642241,
"energy_per_atom": -7.456300800357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.91642241,
"band_gap": 0.5591999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.376000Z",
"spacegroup": 1
},
{
"id": "mp-554602",
"created_at": "2022-09-04T14:43:55.601711Z",
"structure_string": "Rb4 Pd2 N4 Cl4 O8\n1.0\n3.926783 -7.688663 0.000000\n3.926783 7.688663 0.000000\n0.000000 0.000000 7.907219\nRb Pd N Cl O\n4 2 4 4 8\ndirect\n0.136592 0.863408 0.000000 Rb\n0.363408 0.636592 0.500000 Rb\n0.636592 0.363408 0.500000 Rb\n0.863408 0.136592 0.000000 Rb\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.866952 0.133048 0.500000 N\n0.633048 0.366952 0.000000 N\n0.366952 0.633048 0.000000 N\n0.133048 0.866952 0.500000 N\n0.288570 0.288570 0.211335 Cl\n0.711430 0.711430 0.788665 Cl\n0.788570 0.788570 0.288665 Cl\n0.211430 0.211430 0.711335 Cl\n0.571952 0.223981 0.907694 O\n0.928048 0.276019 0.407694 O\n0.071952 0.723981 0.592306 O\n0.723981 0.071952 0.592306 O\n0.276019 0.928048 0.407694 O\n0.223981 0.571952 0.907694 O\n0.428048 0.776019 0.092306 O\n0.776019 0.428048 0.092306 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Rb",
"Pd",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Pd-Rb",
"density": 3.06238127437356,
"density_atomic": 0.046076681155227124,
"volume": 477.4649442715826,
"volume_molar": 13.069823192586483,
"formula_full": "Rb4 Pd2 N4 Cl4 O8",
"formula_reduced": "Rb2PdN2(ClO2)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -122.92076072,
"energy_per_atom": -5.587307305454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.96876072,
"band_gap": 1.5977,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001078,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.563000Z",
"spacegroup": 64
}
]
}