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{
"id": "mp-780565",
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"structure_string": "Na12 Cu4 C8 S2 O32\n1.0\n0.000000 6.980180 6.980180\n6.980180 0.000000 6.980180\n6.980180 6.980180 0.000000\nNa Cu C S O\n12 4 8 2 32\ndirect\n0.535642 0.964358 0.535642 Na\n0.285642 0.714358 0.285642 Na\n0.964358 0.964358 0.535642 Na\n0.714358 0.714358 0.285642 Na\n0.535642 0.964358 0.964358 Na\n0.285642 0.714358 0.714358 Na\n0.964358 0.535642 0.535642 Na\n0.535642 0.535642 0.964358 Na\n0.714358 0.285642 0.285642 Na\n0.285642 0.285642 0.714358 Na\n0.964358 0.535642 0.964358 Na\n0.714358 0.285642 0.714358 Na\n0.125000 0.625000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.625000 0.125000 0.125000 Cu\n0.125000 0.125000 0.125000 Cu\n0.285779 0.904740 0.904740 C\n0.904740 0.904740 0.285779 C\n0.904740 0.285779 0.904740 C\n0.345260 0.345260 0.345260 C\n0.345260 0.964221 0.345260 C\n0.904740 0.904740 0.904740 C\n0.964221 0.345260 0.345260 C\n0.345260 0.345260 0.964221 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.287927 0.763917 0.923286 O\n0.688214 0.688214 0.688214 O\n0.024870 0.763917 0.287927 O\n0.763917 0.923287 0.287927 O\n0.935357 0.688214 0.688214 O\n0.688214 0.688214 0.935357 O\n0.287927 0.024870 0.763917 O\n0.287927 0.923287 0.024870 O\n0.688214 0.935357 0.688214 O\n0.923287 0.287927 0.763917 O\n0.486083 0.225130 0.326713 O\n0.923287 0.024870 0.287927 O\n0.763917 0.287927 0.024870 O\n0.225130 0.326714 0.486083 O\n0.923287 0.763917 0.024870 O\n0.225130 0.962073 0.326713 O\n0.326713 0.486083 0.225130 O\n0.024870 0.287927 0.923287 O\n0.024870 0.923287 0.763917 O\n0.486083 0.962073 0.225130 O\n0.326713 0.225130 0.962073 O\n0.763917 0.024870 0.923286 O\n0.326713 0.962073 0.486083 O\n0.561786 0.314643 0.561786 O\n0.962073 0.326713 0.225130 O\n0.962073 0.225130 0.486083 O\n0.561786 0.561786 0.314643 O\n0.314643 0.561786 0.561786 O\n0.486083 0.326714 0.962073 O\n0.225130 0.486083 0.962073 O\n0.561786 0.561786 0.561786 O\n0.962073 0.486083 0.326713 O\n",
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"formula_full": "Na12 Cu4 C8 S2 O32",
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"spacegroup": 203
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{
"id": "mp-1077830",
"created_at": "2022-09-04T14:41:54.823628Z",
"structure_string": "Pr2 Ge1 Rh3\n1.0\n4.391773 -2.853920 0.000000\n4.391773 2.853920 0.000000\n2.537201 0.000000 4.582045\nPr Ge Rh\n2 1 3\ndirect\n0.628103 0.628103 0.628103 Pr\n0.371897 0.371897 0.371897 Pr\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n",
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{
"id": "mp-698549",
"created_at": "2022-09-04T14:41:59.423808Z",
"structure_string": "Ca8 Mn8 O22\n1.0\n5.479291 0.000000 0.000000\n0.000000 7.548963 0.000000\n0.000000 0.026484 10.865355\nCa Mn O\n8 8 22\ndirect\n0.022460 0.489156 0.614812 Ca\n0.552821 0.499276 0.883080 Ca\n0.490394 0.015599 0.880395 Ca\n0.990394 0.984401 0.119605 Ca\n0.052821 0.500724 0.116920 Ca\n0.522460 0.510844 0.385188 Ca\n0.441745 0.982165 0.378599 Ca\n0.941745 0.017835 0.621401 Ca\n0.493189 0.256026 0.627946 Mn\n0.513140 0.748677 0.623313 Mn\n0.997859 0.749178 0.880570 Mn\n0.009876 0.254067 0.871131 Mn\n0.509876 0.745933 0.128869 Mn\n0.497859 0.250822 0.119430 Mn\n0.993189 0.743974 0.372054 Mn\n0.013140 0.251323 0.376687 Mn\n0.464603 0.508004 0.673643 O\n0.721212 0.214723 0.764839 O\n0.731708 0.801081 0.762104 O\n0.213733 0.202326 0.731109 O\n0.988267 0.505765 0.828705 O\n0.044511 0.998239 0.906359 O\n0.796610 0.288418 0.020924 O\n0.784152 0.707010 0.025954 O\n0.284152 0.292990 0.974046 O\n0.296610 0.711582 0.979076 O\n0.544511 0.001761 0.093641 O\n0.488267 0.494235 0.171295 O\n0.713733 0.797674 0.268891 O\n0.221212 0.785277 0.235161 O\n0.231708 0.198919 0.237896 O\n0.964603 0.491996 0.326357 O\n0.992731 0.000664 0.408897 O\n0.763882 0.288195 0.508625 O\n0.780505 0.701839 0.507056 O\n0.280505 0.298161 0.492944 O\n0.263882 0.711805 0.491375 O\n0.492731 0.999336 0.591103 O\n",
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"formula_full": "Ca8 Mn8 O22",
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"spacegroup": 4
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{
"id": "mp-1044095",
"created_at": "2022-09-04T14:41:59.430887Z",
"structure_string": "Sb6 O14\n1.0\n-3.304097 3.817529 5.697659\n3.304097 -3.817529 5.697659\n3.304097 3.817529 -5.697659\nSb O\n6 14\ndirect\n0.785440 0.285440 0.000000 Sb\n0.714560 0.714560 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.285440 0.285440 0.500000 Sb\n0.214560 0.714560 0.000000 Sb\n0.335843 0.663759 0.782622 O\n0.164157 0.946779 0.327915 O\n0.381136 0.053221 0.217378 O\n0.118864 0.336241 0.672085 O\n0.664157 0.336241 0.217378 O\n0.835843 0.053221 0.672085 O\n0.618864 0.946779 0.782622 O\n0.881136 0.663759 0.327915 O\n0.750000 0.944420 0.194420 O\n0.250000 0.055580 0.805580 O\n0.925950 0.708889 0.782939 O\n0.574050 0.356988 0.782939 O\n0.425950 0.643012 0.217061 O\n0.074050 0.291111 0.217061 O\n",
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"formula_full": "Sb6 O14",
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{
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"structure_string": "Li2 Fe4 O3 F8\n1.0\n6.677976 0.000000 0.000000\n-2.192415 6.501265 0.000000\n-0.590610 -1.654092 4.768276\nLi Fe O F\n2 4 3 8\ndirect\n0.391064 0.663365 0.179202 Li\n0.608936 0.336635 0.820798 Li\n0.971797 0.909285 0.249762 Fe\n0.759078 0.344591 0.377827 Fe\n0.240922 0.655409 0.622173 Fe\n0.028203 0.090715 0.750238 Fe\n0.000000 0.000000 0.000000 O\n0.949805 0.735672 0.528156 O\n0.050195 0.264328 0.471844 O\n0.801255 0.486364 0.116274 F\n0.661739 0.946216 0.203791 F\n0.478030 0.372188 0.288701 F\n0.254585 0.803886 0.357895 F\n0.745415 0.196114 0.642105 F\n0.521970 0.627812 0.711299 F\n0.338261 0.053784 0.796209 F\n0.198745 0.513636 0.883726 F\n",
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"formula_full": "Li2 Fe4 O3 F8",
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{
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"structure_string": "Mg4 Mn8 O16\n1.0\n3.005607 0.000000 0.000000\n0.000000 9.038840 0.000000\n0.000000 0.000000 10.481410\nMg Mn O\n4 8 16\ndirect\n0.250000 0.246770 0.845582 Mg\n0.750000 0.753230 0.154418 Mg\n0.250000 0.746770 0.654418 Mg\n0.750000 0.253230 0.345582 Mg\n0.750000 0.417912 0.605629 Mn\n0.250000 0.082088 0.105629 Mn\n0.750000 0.917912 0.894371 Mn\n0.250000 0.582088 0.394371 Mn\n0.250000 0.565728 0.885335 Mn\n0.750000 0.434272 0.114665 Mn\n0.250000 0.065728 0.614665 Mn\n0.750000 0.934272 0.385335 Mn\n0.750000 0.901626 0.572183 O\n0.250000 0.098374 0.427817 O\n0.750000 0.401626 0.927817 O\n0.250000 0.598374 0.072183 O\n0.750000 0.020368 0.217983 O\n0.250000 0.979632 0.782017 O\n0.750000 0.520368 0.282017 O\n0.250000 0.479632 0.717983 O\n0.750000 0.619722 0.534131 O\n0.250000 0.380278 0.465869 O\n0.750000 0.119722 0.965869 O\n0.250000 0.880278 0.034131 O\n0.250000 0.780249 0.315880 O\n0.750000 0.219751 0.684120 O\n0.750000 0.719751 0.815880 O\n0.250000 0.280249 0.184120 O\n",
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{
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{
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"structure_string": "Na1 Sr1 Nd1 Fe1 O6\n1.0\n0.000000 -4.142893 -4.142893\n4.142893 -0.000000 -4.142893\n4.142893 -4.142893 -0.000000\nNa Sr Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Nd\n-0.000000 -0.000000 -0.000000 Fe\n0.775427 0.224573 0.224573 O\n0.224573 0.775427 0.775427 O\n0.775427 0.224573 0.775427 O\n0.224573 0.775427 0.224573 O\n0.775427 0.775427 0.224573 O\n0.224573 0.224573 0.775427 O\n",
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{
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"structure_string": "Sc1 Cu1 Pd2\n1.0\n0.000000 3.154812 3.154812\n3.154812 0.000000 3.154812\n3.154812 3.154812 0.000000\nSc Cu Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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"Cu",
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],
"chemical_system": "Cu-Pd-Sc",
"density": 8.497007918202092,
"density_atomic": 0.0636956162007661,
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"volume_molar": 9.454560799001374,
"formula_full": "Sc1 Cu1 Pd2",
"formula_reduced": "ScCuPd2",
"formula_anonymous": "ABC2",
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"energy_uncorrected": -23.35906012,
"band_gap": 0.0,
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"total_magnetization": 6.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.636000Z",
"spacegroup": 225
},
{
"id": "mp-865616",
"created_at": "2022-09-04T14:41:54.770196Z",
"structure_string": "Yb2 Ag1 Ir1\n1.0\n0.000000 3.470962 3.470962\n3.470962 0.000000 3.470962\n3.470962 3.470962 0.000000\nYb Ag Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Yb\n0.250000 0.250000 0.250000 Yb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
"Yb",
"Ag",
"Ir"
],
"chemical_system": "Ag-Ir-Yb",
"density": 12.82959921150913,
"density_atomic": 0.047827801542263786,
"volume": 83.63336534432463,
"volume_molar": 12.591297458400721,
"formula_full": "Yb2 Ag1 Ir1",
"formula_reduced": "Yb2AgIr",
"formula_anonymous": "ABC2",
"energy": -16.67882953,
"energy_per_atom": -4.1697073825,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -16.67882953,
"band_gap": 0.0,
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"total_magnetization": 0.0018181,
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"updated_at": "2021-11-28T01:35:38.216000Z",
"spacegroup": 225
}
]
}