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{
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"structure_string": "Na2 Li2 Zn2 P4 O14\n1.0\n3.785862 -6.301707 0.000000\n3.785862 6.301707 0.000000\n0.000000 0.000000 6.434726\nNa Li Zn P O\n2 2 2 4 14\ndirect\n0.241102 0.241102 0.500000 Na\n0.758898 0.758898 0.000000 Na\n0.785791 0.214209 0.750000 Li\n0.214209 0.785791 0.250000 Li\n0.216674 0.783326 0.750000 Zn\n0.783326 0.216674 0.250000 Zn\n0.806822 0.576568 0.496386 P\n0.576568 0.806822 0.503614 P\n0.423432 0.193178 0.003614 P\n0.193178 0.423432 0.996386 P\n0.917752 0.679192 0.700714 O\n0.677869 0.919500 0.701461 O\n0.587637 0.587637 0.500000 O\n0.732860 0.341727 0.501698 O\n0.341727 0.732860 0.498302 O\n0.919500 0.677869 0.298539 O\n0.679192 0.917752 0.299286 O\n0.322131 0.080500 0.201461 O\n0.082248 0.320808 0.200714 O\n0.658273 0.267140 0.998302 O\n0.412363 0.412363 0.000000 O\n0.267140 0.658273 0.001698 O\n0.320808 0.082248 0.799286 O\n0.080500 0.322131 0.798539 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Sr1 Ca7 Ti3 Mn5 O20\n1.0\n7.935315 -0.015676 -0.049830\n-0.017843 7.915023 -0.066130\n-0.050493 -0.065690 7.927073\nSr Ca Ti Mn O\n1 7 3 5 20\ndirect\n0.233026 0.250428 0.256812 Sr\n0.232218 0.283786 0.686758 Ca\n0.247818 0.743203 0.273195 Ca\n0.232255 0.694702 0.771227 Ca\n0.736412 0.257110 0.292660 Ca\n0.733853 0.305052 0.716841 Ca\n0.733351 0.754929 0.292394 Ca\n0.732751 0.699651 0.758519 Ca\n0.997860 0.022755 0.966464 Ti\n0.986514 0.987444 0.531299 Ti\n0.561900 0.006653 0.003319 Ti\n0.989000 0.482120 0.007394 Mn\n0.986630 0.510178 0.487006 Mn\n0.497384 0.004677 0.519018 Mn\n0.486641 0.500488 0.013209 Mn\n0.484579 0.514073 0.499808 Mn\n0.978902 0.905112 0.758914 O\n0.968647 0.418415 0.238143 O\n0.992616 0.544744 0.764463 O\n0.790036 0.015224 0.078274 O\n0.570167 0.008034 0.776458 O\n0.469569 0.517456 0.759308 O\n0.165280 0.952669 0.094759 O\n0.225051 0.029800 0.507707 O\n0.231858 0.548400 0.042049 O\n0.242860 0.499496 0.483411 O\n0.757220 0.002036 0.443287 O\n0.742600 0.494469 0.984608 O\n0.729493 0.526868 0.504975 O\n0.056301 0.233411 0.922600 O\n0.966753 0.233846 0.552165 O\n0.999125 0.776127 0.416649 O\n0.490682 0.212754 0.088852 O\n0.504526 0.266302 0.485555 O\n0.513175 0.793536 0.071806 O\n0.482946 0.754052 0.450094 O\n",
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"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.6906195664281096,
"density_atomic": 0.07231406317647143,
"volume": 497.82847787362596,
"volume_molar": 8.327758800254225,
"formula_full": "Sr1 Ca7 Ti3 Mn5 O20",
"formula_reduced": "SrCa7Ti3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -289.08827206,
"energy_per_atom": -8.030229779444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.00827206,
"band_gap": 1.0726,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0002764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.170000Z",
"spacegroup": 1
}
]
}