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{
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"nelements": 4,
"elements": [
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"Zn",
"P",
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"chemical_system": "Na-O-P-Zn",
"density": 2.8472077702781564,
"density_atomic": 0.0737894834139815,
"volume": 3035.6629378104153,
"volume_molar": 8.161245317593503,
"formula_full": "Na16 Zn16 P48 O144",
"formula_reduced": "NaZn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1585.15707459,
"energy_per_atom": -7.076594082991072,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1486.22907459,
"band_gap": 4.8441,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.897000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:41:35.131950Z",
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"created_at": "2022-09-04T14:46:12.805855Z",
"structure_string": "Rb24 Ta40 O112\n1.0\n7.455415 0.000000 0.000000\n0.000000 14.934423 0.000000\n0.000000 0.000000 25.648321\nRb Ta O\n24 40 112\ndirect\n0.272411 0.013243 0.480635 Rb\n0.870475 0.002824 0.381889 Rb\n0.227589 0.513243 0.980635 Rb\n0.376894 0.750000 0.206028 Rb\n0.272411 0.486757 0.480635 Rb\n0.727589 0.986757 0.519365 Rb\n0.123106 0.250000 0.706028 Rb\n0.370475 0.002824 0.118111 Rb\n0.651576 0.750000 0.792546 Rb\n0.727589 0.513243 0.519365 Rb\n0.370475 0.497176 0.118111 Rb\n0.876894 0.750000 0.293972 Rb\n0.870475 0.497176 0.381889 Rb\n0.848424 0.250000 0.292546 Rb\n0.227589 0.986757 0.980635 Rb\n0.629525 0.997176 0.881889 Rb\n0.772411 0.013243 0.019365 Rb\n0.772411 0.486757 0.019365 Rb\n0.129525 0.997176 0.618111 Rb\n0.129525 0.502824 0.618111 Rb\n0.348424 0.250000 0.207454 Rb\n0.623106 0.250000 0.793972 Rb\n0.629525 0.502824 0.881889 Rb\n0.151576 0.750000 0.707454 Rb\n0.370262 0.619295 0.356429 Ta\n0.916806 0.250000 0.938634 Ta\n0.416806 0.250000 0.561366 Ta\n0.892863 0.750000 0.945010 Ta\n0.410101 0.750000 0.944671 Ta\n0.629123 0.623137 0.652979 Ta\n0.083194 0.750000 0.061366 Ta\n0.392863 0.750000 0.554990 Ta\n0.129738 0.119295 0.856429 Ta\n0.910101 0.750000 0.555329 Ta\n0.870262 0.619295 0.143571 Ta\n0.142564 0.510828 0.244427 Ta\n0.564881 0.750000 0.056408 Ta\n0.870262 0.880705 0.143571 Ta\n0.142564 0.989172 0.244427 Ta\n0.435119 0.250000 0.943592 Ta\n0.089899 0.250000 0.444671 Ta\n0.064881 0.750000 0.443592 Ta\n0.857436 0.010828 0.755573 Ta\n0.629738 0.119295 0.643571 Ta\n0.129123 0.876863 0.847021 Ta\n0.935119 0.250000 0.556408 Ta\n0.357436 0.010828 0.744427 Ta\n0.870877 0.376863 0.152979 Ta\n0.370877 0.376863 0.347021 Ta\n0.129123 0.623137 0.847021 Ta\n0.870877 0.123137 0.152979 Ta\n0.107137 0.250000 0.054990 Ta\n0.642564 0.510828 0.255573 Ta\n0.607137 0.250000 0.445010 Ta\n0.129738 0.380705 0.856429 Ta\n0.370877 0.123137 0.347021 Ta\n0.642564 0.989172 0.255573 Ta\n0.370262 0.880705 0.356429 Ta\n0.589899 0.250000 0.055329 Ta\n0.629738 0.380705 0.643571 Ta\n0.583194 0.750000 0.438634 Ta\n0.357436 0.489172 0.744427 Ta\n0.629123 0.876863 0.652979 Ta\n0.857436 0.489172 0.755573 Ta\n0.713785 0.608771 0.203683 O\n0.987529 0.838098 0.499176 O\n0.177256 0.344088 0.399612 O\n0.850539 0.250000 0.013951 O\n0.908179 0.250000 0.170718 O\n0.419115 0.401579 0.690299 O\n0.149461 0.750000 0.986049 O\n0.656267 0.654039 0.100106 O\n0.465436 0.374758 0.575412 O\n0.705463 0.094212 0.206551 O\n0.487529 0.838098 0.000824 O\n0.347715 0.001808 0.377499 O\n0.794537 0.594212 0.706551 O\n0.044192 0.141757 0.086016 O\n0.919115 0.098421 0.809701 O\n0.843733 0.345961 0.600106 O\n0.455808 0.641757 0.586016 O\n0.156267 0.654039 0.399894 O\n0.583361 0.084329 0.307624 O\n0.012471 0.338098 0.500824 O\n0.580885 0.901579 0.309701 O\n0.213785 0.891229 0.296317 O\n0.286215 0.391229 0.796317 O\n0.675982 0.250000 0.912142 O\n0.676332 0.250000 0.518568 O\n0.847715 0.498192 0.122501 O\n0.083361 0.415671 0.192376 O\n0.343733 0.154039 0.899894 O\n0.824018 0.750000 0.412142 O\n0.098447 0.011126 0.724983 O\n0.449183 0.750000 0.362391 O\n0.487529 0.661902 0.000824 O\n0.965436 0.374758 0.924588 O\n0.598447 0.011126 0.775017 O\n0.965436 0.125242 0.924588 O\n0.098447 0.488874 0.724983 O\n0.713785 0.891229 0.203683 O\n0.901553 0.511126 0.275017 O\n0.823668 0.750000 0.018568 O\n0.847715 0.001808 0.122501 O\n0.919115 0.401579 0.809701 O\n0.822744 0.655912 0.600388 O\n0.205463 0.405788 0.293449 O\n0.080885 0.598421 0.190299 O\n0.080885 0.901579 0.190299 O\n0.847442 0.250000 0.415945 O\n0.465436 0.125242 0.575412 O\n0.401553 0.988874 0.224983 O\n0.294537 0.594212 0.793449 O\n0.916639 0.915671 0.807624 O\n0.786215 0.391229 0.703683 O\n0.323668 0.750000 0.481432 O\n0.175982 0.250000 0.587858 O\n0.347442 0.250000 0.084055 O\n0.419115 0.098421 0.690299 O\n0.083361 0.084329 0.192376 O\n0.580885 0.598421 0.309701 O\n0.324018 0.750000 0.087858 O\n0.649461 0.750000 0.513951 O\n0.843733 0.154039 0.600106 O\n0.416639 0.584329 0.692376 O\n0.152558 0.750000 0.584055 O\n0.949183 0.750000 0.137609 O\n0.512471 0.161902 0.999176 O\n0.916639 0.584329 0.807624 O\n0.050817 0.250000 0.862391 O\n0.591821 0.750000 0.670718 O\n0.583361 0.415671 0.307624 O\n0.534564 0.874758 0.424588 O\n0.401553 0.511126 0.224983 O\n0.350539 0.250000 0.486049 O\n0.955808 0.858243 0.913984 O\n0.955808 0.641757 0.913984 O\n0.677256 0.344088 0.100388 O\n0.901553 0.988874 0.275017 O\n0.322744 0.844088 0.899612 O\n0.705463 0.405788 0.206551 O\n0.286215 0.108771 0.796317 O\n0.213785 0.608771 0.296317 O\n0.794537 0.905788 0.706551 O\n0.408179 0.250000 0.329282 O\n0.416639 0.915671 0.692376 O\n0.012471 0.161902 0.500824 O\n0.294537 0.905788 0.793449 O\n0.512471 0.338098 0.999176 O\n0.034564 0.625242 0.075412 O\n0.822744 0.844088 0.600388 O\n0.156267 0.845961 0.399894 O\n0.322744 0.655912 0.899612 O\n0.091821 0.750000 0.829282 O\n0.987529 0.661902 0.499176 O\n0.677256 0.155912 0.100388 O\n0.044192 0.358243 0.086016 O\n0.652558 0.750000 0.915945 O\n0.343733 0.345961 0.899894 O\n0.177256 0.155912 0.399612 O\n0.652285 0.501808 0.622501 O\n0.550817 0.250000 0.637609 O\n0.652285 0.998192 0.622501 O\n0.152285 0.998192 0.877499 O\n0.347715 0.498192 0.377499 O\n0.152285 0.501808 0.877499 O\n0.034564 0.874758 0.075412 O\n0.544192 0.358243 0.413984 O\n0.205463 0.094212 0.293449 O\n0.786215 0.108771 0.703683 O\n0.455808 0.858243 0.586016 O\n0.176332 0.250000 0.981432 O\n0.656267 0.845961 0.100106 O\n0.544192 0.141757 0.413984 O\n0.598447 0.488874 0.775017 O\n0.534564 0.625242 0.424588 O\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Rb",
"Ta",
"O"
],
"chemical_system": "O-Rb-Ta",
"density": 6.443350969341133,
"density_atomic": 0.06163018284514568,
"volume": 2855.7435963190997,
"volume_molar": 9.771414722444453,
"formula_full": "Rb24 Ta40 O112",
"formula_reduced": "Rb3Ta5O14",
"formula_anonymous": "A3B5C14",
"energy": -1608.69895803,
"energy_per_atom": -9.140334988806819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1531.75495803,
"band_gap": 3.6027000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031931,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.198000Z",
"spacegroup": 62
}
]
}