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{
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{
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{
"id": "mp-676562",
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"structure_string": "Yb3 Sm3 S8\n1.0\n4.212088 5.970977 0.000000\n-4.212088 5.970977 0.000000\n0.000000 5.866162 5.986496\nYb Sm S\n3 3 8\ndirect\n0.124629 0.622421 0.377472 Yb\n0.624748 0.375252 0.000000 Yb\n0.377579 0.875371 0.622528 Yb\n0.875947 0.124053 0.500000 Sm\n0.747896 0.751142 0.126021 Sm\n0.248858 0.252104 0.873979 Sm\n0.504464 0.858807 0.892438 S\n0.141193 0.495536 0.107562 S\n0.859948 0.997162 0.247694 S\n0.002838 0.140052 0.752306 S\n0.353496 0.008132 0.245565 S\n0.643754 0.497219 0.603081 S\n0.991868 0.646504 0.754435 S\n0.502781 0.356246 0.396919 S\n",
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{
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"created_at": "2022-09-04T14:45:37.370745Z",
"structure_string": "Co1 H14 C10 N8 O2\n1.0\n3.713152 6.882692 0.000000\n-3.713152 6.882692 0.000000\n0.000000 3.268967 7.606585\nCo H C N O\n1 14 10 8 2\ndirect\n0.000000 0.000000 0.500000 Co\n0.504907 0.264645 0.823351 H\n0.264645 0.504907 0.823351 H\n0.495093 0.735355 0.176649 H\n0.735355 0.495093 0.176649 H\n0.229777 0.229777 0.233135 H\n0.770223 0.770223 0.766865 H\n0.246735 0.246735 0.721686 H\n0.753265 0.753265 0.278314 H\n0.255810 0.016620 0.873660 H\n0.016620 0.255810 0.873660 H\n0.744190 0.983380 0.126340 H\n0.983380 0.744190 0.126340 H\n0.381555 0.381555 0.013654 H\n0.618445 0.618445 0.986346 H\n0.765839 0.460495 0.581027 C\n0.460495 0.765839 0.581027 C\n0.234161 0.539505 0.418973 C\n0.539505 0.234161 0.418973 C\n0.182887 0.182887 0.151628 C\n0.817113 0.817113 0.848372 C\n0.186261 0.186261 0.855622 C\n0.813739 0.813739 0.144378 C\n0.354438 0.354438 0.905484 C\n0.645562 0.645562 0.094516 C\n0.894055 0.302030 0.533709 N\n0.302030 0.894055 0.533709 N\n0.105945 0.697970 0.466291 N\n0.697970 0.105945 0.466291 N\n0.632217 0.632217 0.639977 N\n0.367783 0.367783 0.360023 N\n0.239033 0.239033 0.978114 N\n0.760967 0.760967 0.021886 N\n0.083363 0.083363 0.220051 O\n0.916637 0.916637 0.779949 O\n",
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"formula_full": "Co1 H14 C10 N8 O2",
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{
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"created_at": "2022-09-04T14:45:37.400129Z",
"structure_string": "Na2 Tl1 Cr1 F6\n1.0\n6.357049 0.000000 0.000000\n3.178525 5.505366 0.000000\n3.178525 1.835122 5.190509\nNa Tl Cr F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Cr\n0.214440 0.785560 0.214440 F\n0.785560 0.785560 0.214440 F\n0.785560 0.214440 0.785560 F\n0.785560 0.214440 0.214440 F\n0.214440 0.785560 0.785560 F\n0.214440 0.214440 0.785560 F\n",
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{
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"structure_string": "Na1 Ca1 Zr1 W1 O6\n1.0\n0.000000 -4.068532 -4.068532\n4.068532 0.000000 -4.068532\n4.068532 -4.068532 0.000000\nNa Ca Zr W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 W\n0.742971 0.257029 0.257029 O\n0.257029 0.742971 0.742971 O\n0.742971 0.257029 0.742971 O\n0.257029 0.742971 0.257029 O\n0.742971 0.742971 0.257029 O\n0.257029 0.257029 0.742971 O\n",
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{
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{
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"structure_string": "Li2 B2 O4\n1.0\n-2.116413 2.116413 3.296896\n2.116413 -2.116413 3.296896\n2.116413 2.116413 -3.296896\nLi B O\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.719075 0.625000 0.594075 O\n0.375000 0.969075 0.094075 O\n0.875000 0.280925 0.905925 O\n0.030925 0.125000 0.405925 O\n",
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{
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"structure_string": "Li4 Nb2 Fe3 Sb3 O16\n1.0\n-6.279801 0.000000 0.000000\n3.133028 5.448662 0.000000\n-0.048275 -0.099582 -10.007328\nLi Nb Fe Sb O\n4 2 3 3 16\ndirect\n0.333711 0.663617 0.895113 Li\n0.008942 0.019801 0.983442 Li\n0.003410 0.011900 0.498439 Li\n0.669879 0.336365 0.411758 Li\n0.328495 0.654490 0.497049 Nb\n0.652985 0.310303 0.981256 Nb\n0.164387 0.330486 0.210474 Fe\n0.830472 0.168165 0.711208 Fe\n0.338219 0.169503 0.710812 Fe\n0.651294 0.817895 0.216633 Sb\n0.164798 0.819963 0.216898 Sb\n0.827529 0.654974 0.715871 Sb\n0.661684 0.807038 0.596370 O\n0.488109 0.956844 0.374822 O\n0.333438 0.644154 0.095870 O\n0.984657 0.001650 0.314660 O\n0.992324 0.984427 0.800495 O\n0.147751 0.808206 0.593856 O\n0.486821 0.527355 0.348324 O\n0.047806 0.522056 0.349809 O\n0.826471 0.665236 0.096371 O\n0.172334 0.339270 0.591136 O\n0.963639 0.503490 0.843760 O\n0.538868 0.502346 0.842010 O\n0.676932 0.350025 0.607186 O\n0.830327 0.179774 0.082263 O\n0.525065 0.051142 0.846595 O\n0.349952 0.199525 0.075363 O\n",
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{
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"structure_string": "Ce2 Mg2\n1.0\n3.161669 0.000000 0.000000\n0.000000 5.200930 0.000000\n0.000000 0.000000 6.157089\nCe Mg\n2 2\ndirect\n0.000000 0.750000 0.885157 Ce\n0.000000 0.250000 0.114843 Ce\n0.500000 0.750000 0.368476 Mg\n0.500000 0.250000 0.631524 Mg\n",
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{
"id": "mp-979026",
"created_at": "2022-09-04T14:45:37.131339Z",
"structure_string": "Sm2 Tm6\n1.0\n3.589224 -6.216718 0.000000\n3.589224 6.216718 0.000000\n0.000000 0.000000 5.591734\nSm Tm\n2 6\ndirect\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n0.165757 0.331514 0.250000 Tm\n0.668486 0.834243 0.250000 Tm\n0.165757 0.834243 0.250000 Tm\n0.834243 0.668486 0.750000 Tm\n0.331514 0.165757 0.750000 Tm\n0.834243 0.165757 0.750000 Tm\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sm",
"Tm"
],
"chemical_system": "Sm-Tm",
"density": 8.746085570620743,
"density_atomic": 0.03205913180028798,
"volume": 249.5388848904554,
"volume_molar": 18.784478623796996,
"formula_full": "Sm2 Tm6",
"formula_reduced": "SmTm3",
"formula_anonymous": "AB3",
"energy": -36.19964255,
"energy_per_atom": -4.52495531875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.19964255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5390881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.032000Z",
"spacegroup": 194
},
{
"id": "mp-1239167",
"created_at": "2022-09-04T14:45:37.165636Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n6.984801 0.000000 0.000000\n0.000000 7.145079 0.000000\n0.000000 0.000000 9.956662\nTa Cr Cu S\n2 6 4 16\ndirect\n0.500000 0.765744 0.250000 Ta\n0.500000 0.234256 0.750000 Ta\n0.744995 0.000000 0.500000 Cr\n0.745498 0.500000 0.500000 Cr\n0.254502 0.500000 0.000000 Cr\n0.000000 0.751793 0.250000 Cr\n0.255005 0.000000 0.000000 Cr\n0.000000 0.248207 0.750000 Cr\n0.765720 0.740362 0.876245 Cu\n0.234280 0.259638 0.376245 Cu\n0.234280 0.740362 0.623755 Cu\n0.765720 0.259638 0.123755 Cu\n0.757853 0.996938 0.256713 S\n0.507093 0.750039 0.496477 S\n0.750569 0.517390 0.257286 S\n0.492907 0.249961 0.996477 S\n0.249431 0.517390 0.242714 S\n0.026621 0.750837 0.009719 S\n0.242147 0.996938 0.243287 S\n0.492907 0.750039 0.003523 S\n0.249431 0.482610 0.757286 S\n0.026621 0.249163 0.990281 S\n0.242147 0.003062 0.756713 S\n0.973379 0.750837 0.490281 S\n0.757853 0.003062 0.743287 S\n0.507093 0.249961 0.503523 S\n0.750569 0.482610 0.742714 S\n0.973379 0.249163 0.509719 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ta",
"density": 4.8157871327167205,
"density_atomic": 0.056348608348181235,
"volume": 496.9066818294148,
"volume_molar": 10.68729279486168,
"formula_full": "Ta2 Cr6 Cu4 S16",
"formula_reduced": "TaCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -192.17261299,
"energy_per_atom": -6.863307606785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.12461299,
"band_gap": 0.1422000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0016845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.946000Z",
"spacegroup": 17
}
]
}