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{
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{
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"structure_string": "Na1 Sr3 Be3 B3 O9 F4\n1.0\n4.177471 -5.316810 0.000000\n4.177471 5.316810 0.000000\n-2.589415 0.000000 6.246172\nNa Sr Be B O F\n1 3 3 3 9 4\ndirect\n0.283044 0.283044 0.283044 Na\n0.482526 0.876260 0.482526 Sr\n0.482526 0.482526 0.876260 Sr\n0.876260 0.482526 0.482526 Sr\n0.069418 0.794344 0.069418 Be\n0.069418 0.069418 0.794344 Be\n0.794344 0.069418 0.069418 Be\n0.934033 0.397278 0.934033 B\n0.934033 0.934033 0.397278 B\n0.397278 0.934033 0.934033 B\n0.310567 0.836641 0.065129 O\n0.065129 0.310567 0.836641 O\n0.836641 0.065129 0.310567 O\n0.065129 0.836641 0.310567 O\n0.310567 0.065129 0.836641 O\n0.836641 0.310567 0.065129 O\n0.897906 0.582559 0.897906 O\n0.897906 0.897906 0.582559 O\n0.582559 0.897906 0.897906 O\n0.545741 0.263229 0.545741 F\n0.545741 0.545741 0.263229 F\n0.263229 0.545741 0.545741 F\n0.998636 0.998636 0.998636 F\n",
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{
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"structure_string": "Na8 Sr8 Al8 P4 O16 F36\n1.0\n10.629112 0.000000 0.000000\n0.000000 5.338461 0.000000\n0.000000 5.006579 17.970745\nNa Sr Al P O F\n8 8 8 4 16 36\ndirect\n0.279844 0.498624 0.981153 Na\n0.742941 0.844580 0.131844 Na\n0.257059 0.155420 0.868156 Na\n0.720156 0.501376 0.018847 Na\n0.757059 0.844580 0.631844 Na\n0.779844 0.501376 0.518847 Na\n0.220156 0.498624 0.481153 Na\n0.242941 0.155420 0.368156 Na\n0.538826 0.675544 0.831563 Sr\n0.461174 0.324456 0.168437 Sr\n0.038826 0.324456 0.668437 Sr\n0.463390 0.357200 0.643031 Sr\n0.036610 0.357200 0.143031 Sr\n0.963390 0.642800 0.856969 Sr\n0.536610 0.642800 0.356969 Sr\n0.961174 0.675544 0.331563 Sr\n0.752955 0.214171 0.241015 Al\n0.500000 0.000000 0.000000 Al\n0.747045 0.214171 0.741015 Al\n0.000000 0.000000 0.500000 Al\n0.252955 0.785829 0.258985 Al\n0.247045 0.785829 0.758985 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.250393 0.873004 0.090530 P\n0.249607 0.873004 0.590530 P\n0.750393 0.126996 0.409470 P\n0.749607 0.126996 0.909470 P\n0.698377 0.054490 0.838989 O\n0.827141 0.976883 0.477920 O\n0.198377 0.945510 0.661011 O\n0.327141 0.023117 0.022080 O\n0.255708 0.576259 0.100866 O\n0.387023 0.977635 0.580296 O\n0.112977 0.977635 0.080296 O\n0.244292 0.576259 0.600866 O\n0.172859 0.023117 0.522080 O\n0.755708 0.423741 0.399134 O\n0.744292 0.423741 0.899134 O\n0.672859 0.976883 0.977920 O\n0.612977 0.022365 0.419704 O\n0.801623 0.054490 0.338989 O\n0.301623 0.945510 0.161011 O\n0.887023 0.022365 0.919704 O\n0.786392 0.356253 0.643316 F\n0.966034 0.752764 0.588427 F\n0.135373 0.039943 0.260327 F\n0.286392 0.643747 0.856684 F\n0.635373 0.960057 0.239673 F\n0.130861 0.526305 0.767609 F\n0.369139 0.526305 0.267609 F\n0.124376 0.981476 0.788907 F\n0.375624 0.981476 0.288907 F\n0.033966 0.247236 0.411573 F\n0.624376 0.018524 0.711093 F\n0.533966 0.752764 0.088427 F\n0.091288 0.271001 0.938745 F\n0.713608 0.356253 0.143316 F\n0.124911 0.593142 0.236289 F\n0.466149 0.751443 0.951976 F\n0.408712 0.271001 0.438745 F\n0.213608 0.643747 0.356684 F\n0.591288 0.728999 0.561255 F\n0.875089 0.406858 0.763711 F\n0.630861 0.473695 0.732391 F\n0.966149 0.248557 0.548024 F\n0.910229 0.229754 0.037051 F\n0.089771 0.770246 0.962949 F\n0.624911 0.406858 0.263711 F\n0.033851 0.751443 0.451976 F\n0.875624 0.018524 0.211093 F\n0.908712 0.728999 0.061255 F\n0.375089 0.593142 0.736289 F\n0.869139 0.473695 0.232391 F\n0.364627 0.039943 0.760327 F\n0.466034 0.247236 0.911573 F\n0.533851 0.248557 0.048024 F\n0.589771 0.229754 0.537051 F\n0.410229 0.770246 0.462949 F\n0.864627 0.960057 0.739673 F\n",
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{
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{
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{
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{
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"id": "mp-1212545",
"created_at": "2022-09-04T14:40:40.212080Z",
"structure_string": "Na12 P4 H12 S8 N12 O32\n1.0\n9.937889 0.000000 0.000000\n0.000000 7.814865 0.000000\n0.000000 7.725836 13.533767\nNa P H S N O\n12 4 12 8 12 32\ndirect\n0.568253 0.724479 0.605185 Na\n0.431747 0.275521 0.394815 Na\n0.068253 0.275521 0.894815 Na\n0.931747 0.724479 0.105185 Na\n0.467767 0.261800 0.614189 Na\n0.532233 0.738200 0.385811 Na\n0.967767 0.738200 0.885811 Na\n0.032233 0.261800 0.114189 Na\n0.449652 0.287716 0.841737 Na\n0.550348 0.712284 0.158263 Na\n0.949652 0.712284 0.658263 Na\n0.050348 0.287716 0.341737 Na\n0.286279 0.543799 0.958353 P\n0.713721 0.456201 0.041647 P\n0.786279 0.456201 0.541647 P\n0.213721 0.543799 0.458353 P\n0.591139 0.011466 0.813255 H\n0.408861 0.988534 0.186745 H\n0.091139 0.988534 0.686745 H\n0.908861 0.011466 0.313255 H\n0.060451 0.447605 0.586905 H\n0.939549 0.552395 0.413095 H\n0.560451 0.552395 0.913095 H\n0.439549 0.447605 0.086905 H\n0.435399 0.945963 0.826807 H\n0.564601 0.054037 0.173193 H\n0.935399 0.054037 0.673193 H\n0.064601 0.945963 0.326807 H\n0.231956 0.883058 0.969347 S\n0.768044 0.116942 0.030653 S\n0.731956 0.116942 0.530653 S\n0.268044 0.883058 0.469347 S\n0.226123 0.537871 0.648072 S\n0.773877 0.462129 0.351928 S\n0.726123 0.462129 0.851928 S\n0.273877 0.537871 0.148072 S\n0.298382 0.786502 0.912814 N\n0.701618 0.213498 0.087186 N\n0.798382 0.213498 0.587186 N\n0.201618 0.786502 0.412814 N\n0.166538 0.441435 0.582985 N\n0.833462 0.558565 0.417015 N\n0.666538 0.558565 0.917015 N\n0.333462 0.441435 0.082985 N\n0.204883 0.773509 0.583331 N\n0.795117 0.226491 0.416669 N\n0.704883 0.226491 0.916669 N\n0.295117 0.773509 0.083331 N\n0.367578 0.479594 0.670326 O\n0.632422 0.520406 0.329674 O\n0.867578 0.520406 0.829674 O\n0.132422 0.479594 0.170326 O\n0.499626 0.053693 0.786104 O\n0.500374 0.946307 0.213896 O\n0.999626 0.946307 0.713896 O\n0.000374 0.053693 0.286104 O\n0.277103 0.965902 0.652874 O\n0.722897 0.034098 0.347126 O\n0.777103 0.034098 0.847126 O\n0.222897 0.965902 0.152874 O\n0.143152 0.477269 0.957981 O\n0.856848 0.522731 0.042019 O\n0.643152 0.522731 0.542019 O\n0.356848 0.477269 0.457981 O\n0.273905 0.088093 0.926314 O\n0.726095 0.911907 0.073686 O\n0.773905 0.911907 0.573686 O\n0.226095 0.088093 0.426314 O\n0.395644 0.481473 0.912886 O\n0.604356 0.518527 0.087114 O\n0.895644 0.518527 0.587114 O\n0.104356 0.481473 0.412886 O\n0.083541 0.867159 0.974037 O\n0.916459 0.132841 0.025963 O\n0.583541 0.132841 0.525963 O\n0.416459 0.867159 0.474037 O\n0.138612 0.471585 0.733718 O\n0.861388 0.528415 0.266282 O\n0.638612 0.528415 0.766282 O\n0.361388 0.471585 0.233718 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-Na-O-P-S",
"density": 2.1303415038039075,
"density_atomic": 0.07611244442569523,
"volume": 1051.0764777512827,
"volume_molar": 7.912163123179042,
"formula_full": "Na12 P4 H12 S8 N12 O32",
"formula_reduced": "Na3PH3S2N3O8",
"formula_anonymous": "AB2C3D3E3F8",
"energy": -475.89192045,
"energy_per_atom": -5.948649005625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.57592045,
"band_gap": 0.735,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0018383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.328000Z",
"spacegroup": 14
}
]
}