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{
"id": "mp-1093841",
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{
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{
"id": "mp-29449",
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"structure_string": "Rb16 Cu20 Cl36\n1.0\n8.836865 0.000000 0.000000\n0.000000 15.622660 0.000000\n0.000000 4.886377 15.097377\nRb Cu Cl\n16 20 36\ndirect\n0.309173 0.997900 0.000471 Rb\n0.690827 0.997900 0.500471 Rb\n0.164831 0.982029 0.301338 Rb\n0.835169 0.982029 0.801338 Rb\n0.473253 0.469744 0.478359 Rb\n0.526747 0.469744 0.978359 Rb\n0.045014 0.482580 0.118205 Rb\n0.954986 0.482580 0.618205 Rb\n0.184983 0.732359 0.885102 Rb\n0.815017 0.732359 0.385102 Rb\n0.344512 0.752131 0.569214 Rb\n0.655488 0.752131 0.069214 Rb\n0.462609 0.249529 0.764610 Rb\n0.537391 0.249529 0.264610 Rb\n0.027209 0.260690 0.401335 Rb\n0.972791 0.260690 0.901335 Rb\n0.628297 0.575256 0.718290 Cu\n0.371703 0.575256 0.218290 Cu\n0.881929 0.572791 0.815482 Cu\n0.118071 0.572791 0.315482 Cu\n0.390886 0.159445 0.559948 Cu\n0.609114 0.159445 0.059948 Cu\n0.150985 0.143474 0.662846 Cu\n0.849015 0.143474 0.162846 Cu\n0.678971 0.700300 0.797209 Cu\n0.321029 0.700300 0.297209 Cu\n0.084828 0.787501 0.122046 Cu\n0.915172 0.787501 0.622046 Cu\n0.356559 0.982214 0.736323 Cu\n0.643441 0.982214 0.236323 Cu\n0.205289 0.024595 0.585482 Cu\n0.794711 0.024595 0.085482 Cu\n0.226803 0.482519 0.796495 Cu\n0.773197 0.482519 0.296495 Cu\n0.743964 0.241858 0.586634 Cu\n0.256036 0.241858 0.086634 Cu\n0.311895 0.454081 0.683088 Cl\n0.688105 0.454081 0.183088 Cl\n0.121454 0.479276 0.917841 Cl\n0.878546 0.479276 0.417841 Cl\n0.164664 0.108468 0.809166 Cl\n0.835336 0.108468 0.309166 Cl\n0.316055 0.090381 0.454213 Cl\n0.683945 0.090381 0.954213 Cl\n0.721609 0.830994 0.690287 Cl\n0.278391 0.830994 0.190287 Cl\n0.186539 0.895011 0.694356 Cl\n0.813461 0.895011 0.194356 Cl\n0.003440 0.854966 0.487441 Cl\n0.996560 0.854966 0.987441 Cl\n0.460480 0.892444 0.873949 Cl\n0.539520 0.892444 0.373949 Cl\n0.032136 0.656044 0.703456 Cl\n0.967864 0.656044 0.203456 Cl\n0.446838 0.636415 0.786797 Cl\n0.553162 0.636415 0.286797 Cl\n0.646804 0.613339 0.571187 Cl\n0.353196 0.613339 0.071187 Cl\n0.808105 0.638822 0.924822 Cl\n0.191895 0.638822 0.424822 Cl\n0.821663 0.272200 0.701370 Cl\n0.178337 0.272200 0.201370 Cl\n0.631633 0.251741 0.464295 Cl\n0.368367 0.251741 0.964295 Cl\n0.542126 0.081495 0.675737 Cl\n0.457874 0.081495 0.175737 Cl\n0.956363 0.099414 0.588652 Cl\n0.043637 0.099414 0.088652 Cl\n0.252819 0.279319 0.570438 Cl\n0.747181 0.279319 0.070438 Cl\n0.745223 0.449673 0.811017 Cl\n0.254777 0.449673 0.311017 Cl\n",
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"formula_full": "Rb16 Cu20 Cl36",
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{
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"created_at": "2022-09-04T14:39:10.101731Z",
"structure_string": "Re3 O10\n1.0\n3.754507 3.738001 0.000000\n-3.754507 3.738001 0.000000\n0.000000 3.261526 7.741529\nRe O\n3 10\ndirect\n0.018217 0.513454 0.964312 Re\n0.486546 0.981783 0.035688 Re\n0.165903 0.834097 0.500000 Re\n0.753357 0.748431 0.996944 O\n0.251569 0.246643 0.003056 O\n0.251688 0.748312 0.000000 O\n0.751382 0.248618 0.000000 O\n0.126998 0.615995 0.720986 O\n0.384005 0.873002 0.279014 O\n0.140637 0.171030 0.539548 O\n0.403139 0.094412 0.538560 O\n0.905588 0.596861 0.461440 O\n0.828970 0.859363 0.460452 O\n",
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"formula_full": "Re3 O10",
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{
"id": "mp-32899",
"created_at": "2022-09-04T14:39:10.102544Z",
"structure_string": "Li22 S11\n1.0\n3.996357 0.000181 -0.000004\n1.998335 3.460856 -0.000004\n21.980393 12.690386 36.751074\nLi S\n22 11\ndirect\n0.526207 0.526207 0.038355 Li\n0.522153 0.522153 0.130343 Li\n0.751922 0.751922 0.067654 Li\n0.755206 0.755206 0.157680 Li\n0.533199 0.533199 0.218222 Li\n0.237722 0.237722 0.298802 Li\n0.742194 0.742194 0.252130 Li\n0.246172 0.246172 0.387411 Li\n0.248121 0.248121 0.477795 Li\n0.746527 0.746527 0.341850 Li\n0.748152 0.748152 0.432323 Li\n0.248464 0.248464 0.568597 Li\n0.749658 0.749658 0.522811 Li\n0.248538 0.248538 0.659494 Li\n0.749907 0.749907 0.613655 Li\n0.248382 0.248382 0.750432 Li\n0.749890 0.749890 0.704561 Li\n0.247615 0.247615 0.841558 Li\n0.749709 0.749709 0.795515 Li\n0.239387 0.239387 0.934718 Li\n0.747729 0.747729 0.886990 Li\n0.754732 0.754732 0.976021 Li\n0.986841 0.986841 0.003543 S\n0.986737 0.986737 0.094509 S\n0.986134 0.986134 0.185610 S\n0.997146 0.997146 0.364401 S\n0.995766 0.995766 0.273883 S\n0.000574 0.000574 0.454396 S\n0.001668 0.001668 0.635919 S\n0.001578 0.001578 0.726828 S\n0.001500 0.001500 0.545042 S\n0.001080 0.001080 0.817875 S\n0.999389 0.999389 0.909262 S\n",
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{
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"structure_string": "Cs2 Ag1 Au1 F6\n1.0\n0.000000 4.546441 4.546441\n4.546441 0.000000 4.546441\n4.546441 4.546441 0.000000\nCs Ag Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.754041 0.245959 0.245959 F\n0.245959 0.245959 0.754041 F\n0.245959 0.754041 0.754041 F\n0.245959 0.754041 0.245959 F\n0.754041 0.245959 0.754041 F\n0.754041 0.754041 0.245959 F\n",
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{
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"volume_molar": 12.93373527886667,
"formula_full": "Cr4 Se8",
"formula_reduced": "CrSe2",
"formula_anonymous": "AB2",
"energy": -75.50684107,
"energy_per_atom": -6.292236755833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.73084107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.649582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.279000Z",
"spacegroup": 216
},
{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Tl",
"Ag",
"As",
"Pb",
"S"
],
"chemical_system": "Ag-As-Pb-S-Tl",
"density": 5.429670583627168,
"density_atomic": 0.03941352953206628,
"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
"energy": -88.07146653000001,
"energy_per_atom": -4.4035733265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.04146653000001,
"band_gap": 1.5879999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
}
]
}