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{
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"id": "mp-1196988",
"created_at": "2022-09-04T14:42:19.870186Z",
"structure_string": "K20 Li8 Pr4 F40\n1.0\n7.013756 0.000000 0.000000\n0.000000 7.859066 0.000000\n0.000000 0.000000 21.005901\nK Li Pr F\n20 8 4 40\ndirect\n0.747969 0.478298 0.456678 K\n0.752031 0.021702 0.956678 K\n0.252031 0.978298 0.543322 K\n0.247969 0.521702 0.043322 K\n0.252031 0.521702 0.543322 K\n0.247969 0.978298 0.043322 K\n0.747969 0.021702 0.456678 K\n0.752031 0.478298 0.956678 K\n0.573150 0.527435 0.282972 K\n0.926850 0.972565 0.782972 K\n0.426850 0.027435 0.717028 K\n0.073150 0.472565 0.217028 K\n0.426850 0.472565 0.717028 K\n0.073150 0.027435 0.217028 K\n0.573150 0.972565 0.282972 K\n0.926850 0.527435 0.782972 K\n0.061152 0.750000 0.359506 K\n0.438848 0.750000 0.859506 K\n0.938848 0.250000 0.640494 K\n0.561152 0.250000 0.140494 K\n0.030920 0.750000 0.922705 Li\n0.469080 0.750000 0.422705 Li\n0.969080 0.250000 0.077295 Li\n0.530920 0.250000 0.577295 Li\n0.159574 0.750000 0.673569 Li\n0.340426 0.750000 0.173569 Li\n0.840426 0.250000 0.326431 Li\n0.659574 0.250000 0.826431 Li\n0.760629 0.750000 0.107252 Pr\n0.739371 0.750000 0.607252 Pr\n0.239371 0.250000 0.892748 Pr\n0.260629 0.250000 0.392748 Pr\n0.953251 0.750000 0.008710 F\n0.546749 0.750000 0.508710 F\n0.046749 0.250000 0.991290 F\n0.453251 0.250000 0.491290 F\n0.542682 0.750000 0.019534 F\n0.957318 0.750000 0.519534 F\n0.457318 0.250000 0.980466 F\n0.042682 0.250000 0.480466 F\n0.841439 0.458084 0.089983 F\n0.658561 0.041916 0.589983 F\n0.158561 0.958084 0.910017 F\n0.341439 0.541916 0.410017 F\n0.158561 0.541916 0.910017 F\n0.341439 0.958084 0.410017 F\n0.841439 0.041916 0.089983 F\n0.658561 0.458084 0.589983 F\n0.496255 0.574008 0.147607 F\n0.003745 0.925992 0.647607 F\n0.503745 0.074008 0.852393 F\n0.996255 0.425992 0.352393 F\n0.503745 0.425992 0.852393 F\n0.996255 0.074008 0.352393 F\n0.496255 0.925992 0.147607 F\n0.003745 0.574008 0.647607 F\n0.807455 0.750000 0.218981 F\n0.692545 0.750000 0.718981 F\n0.192545 0.250000 0.781019 F\n0.307455 0.250000 0.281019 F\n0.686857 0.750000 0.373736 F\n0.813143 0.750000 0.873736 F\n0.313143 0.250000 0.626264 F\n0.186857 0.250000 0.126264 F\n0.208893 0.750000 0.759696 F\n0.291107 0.750000 0.259696 F\n0.791107 0.250000 0.240304 F\n0.708893 0.250000 0.740304 F\n0.394207 0.750000 0.631277 F\n0.105793 0.750000 0.131277 F\n0.605793 0.250000 0.368723 F\n0.894207 0.250000 0.868723 F\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Li",
"Pr",
"F"
],
"chemical_system": "F-K-Li-Pr",
"density": 3.0992254171229896,
"density_atomic": 0.06218270250775037,
"volume": 1157.8782699421276,
"volume_molar": 9.684591561856625,
"formula_full": "K20 Li8 Pr4 F40",
"formula_reduced": "K5Li2PrF10",
"formula_anonymous": "AB2C5D10",
"energy": -373.72463462,
"energy_per_atom": -5.190619925277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.24463462,
"band_gap": 6.4766,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.624000Z",
"spacegroup": 62
},
{
"id": "mp-768203",
"created_at": "2022-09-04T14:42:17.930425Z",
"structure_string": "Be6 H12\n1.0\n-2.022947 3.794402 4.431499\n2.022947 -3.794402 4.431499\n2.022947 3.794402 -4.431499\nBe H\n6 12\ndirect\n0.250000 0.000000 0.250000 Be\n0.750000 0.000000 0.750000 Be\n0.167834 0.288603 0.120769 Be\n0.667834 0.047065 0.379231 Be\n0.332166 0.952935 0.620769 Be\n0.832166 0.711397 0.879231 Be\n0.564262 0.144738 0.886731 H\n0.258006 0.144738 0.580476 H\n0.758006 0.677531 0.613269 H\n0.935738 0.322469 0.080476 H\n0.684252 0.414736 0.730484 H\n0.184252 0.953769 0.769517 H\n0.315748 0.585264 0.269516 H\n0.815748 0.046231 0.230484 H\n0.064262 0.677531 0.919524 H\n0.241994 0.322469 0.386731 H\n0.741994 0.855262 0.419524 H\n0.435738 0.855262 0.113269 H\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Be",
"H"
],
"chemical_system": "Be-H",
"density": 0.8075344425634196,
"density_atomic": 0.132292131201628,
"volume": 136.06251434989724,
"volume_molar": 4.552153408747784,
"formula_full": "Be6 H12",
"formula_reduced": "BeH2",
"formula_anonymous": "AB2",
"energy": -66.14615864,
"energy_per_atom": -3.674786591111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.99815864,
"band_gap": 5.3844,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.677000Z",
"spacegroup": 72
}
]
}