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"updated_at": "2021-11-28T01:36:17.681000Z",
"spacegroup": 186
},
{
"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": [
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"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,
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"updated_at": "2021-11-28T01:35:45.624000Z",
"spacegroup": 62
},
{
"id": "mp-765294",
"created_at": "2022-09-04T14:45:04.447550Z",
"structure_string": "Sr2 P4 H8 O12\n1.0\n5.877508 0.000000 0.000000\n-2.046217 6.952706 0.000000\n-2.035200 -1.798829 7.789191\nSr P H O\n2 4 8 12\ndirect\n0.337366 0.713864 0.543122 Sr\n0.662634 0.286136 0.456878 Sr\n0.048374 0.268695 0.171873 P\n0.324526 0.242274 0.719319 P\n0.675474 0.757726 0.280681 P\n0.951626 0.731305 0.828127 P\n0.055652 0.940834 0.292163 H\n0.229620 0.955817 0.053777 H\n0.156666 0.393555 0.075460 H\n0.409209 0.281866 0.900092 H\n0.590791 0.718134 0.099908 H\n0.843334 0.606445 0.924540 H\n0.770380 0.044183 0.946223 H\n0.944348 0.059166 0.707837 H\n0.222845 0.855368 0.954729 O\n0.027082 0.185164 0.675405 O\n0.011337 0.389692 0.322483 O\n0.421567 0.427896 0.657307 O\n0.202565 0.132620 0.216458 O\n0.598916 0.926295 0.354086 O\n0.401084 0.073705 0.645914 O\n0.797435 0.867380 0.783542 O\n0.578433 0.572104 0.342693 O\n0.988663 0.610308 0.677517 O\n0.972918 0.814836 0.324595 O\n0.777155 0.144632 0.045271 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Sr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Sr",
"density": 2.6042142846622136,
"density_atomic": 0.08168341763439999,
"volume": 318.30205876511235,
"volume_molar": 7.372537700312686,
"formula_full": "Sr2 P4 H8 O12",
"formula_reduced": "SrP2(H2O3)2",
"formula_anonymous": "AB2C4D6",
"energy": -166.1189301,
"energy_per_atom": -6.389189619230769,
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"updated_at": "2021-11-28T01:36:47.245000Z",
"spacegroup": 2
}
]
}