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{
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{
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"structure_string": "Li12 Mn12 Si12 O48\n1.0\n5.556312 0.000000 0.000000\n0.000000 8.155258 0.000000\n0.000000 0.000000 19.072086\nLi Mn Si O\n12 12 12 48\ndirect\n0.036685 0.562593 0.083187 Li\n0.483011 0.073411 0.083945 Li\n0.998025 0.930150 0.250229 Li\n0.498025 0.430150 0.249771 Li\n0.983011 0.573411 0.416055 Li\n0.536685 0.062593 0.416813 Li\n0.036685 0.937407 0.583187 Li\n0.483011 0.426589 0.583945 Li\n0.998025 0.569850 0.750229 Li\n0.498025 0.069850 0.749771 Li\n0.983011 0.926589 0.916055 Li\n0.536685 0.437407 0.916813 Li\n0.985167 0.248078 0.999126 Mn\n0.485167 0.751922 0.000874 Mn\n0.509819 0.750710 0.166965 Mn\n0.022365 0.248470 0.166875 Mn\n0.522365 0.748470 0.333125 Mn\n0.009819 0.250710 0.333035 Mn\n0.985167 0.251922 0.499126 Mn\n0.485167 0.748078 0.500874 Mn\n0.509819 0.749290 0.666965 Mn\n0.022365 0.251530 0.666875 Mn\n0.522365 0.751530 0.833125 Mn\n0.009819 0.249290 0.833035 Mn\n0.985046 0.903183 0.082877 Si\n0.511069 0.404503 0.083324 Si\n0.022119 0.596126 0.249649 Si\n0.522119 0.096126 0.250351 Si\n0.011069 0.904503 0.416676 Si\n0.485046 0.403183 0.417123 Si\n0.985046 0.596817 0.582877 Si\n0.511069 0.095497 0.583324 Si\n0.022119 0.903874 0.749649 Si\n0.522119 0.403874 0.750351 Si\n0.011069 0.595497 0.916676 Si\n0.485046 0.096817 0.917123 Si\n0.480916 0.983940 0.988022 O\n0.980916 0.016060 0.011978 O\n0.496950 0.518837 0.012858 O\n0.748734 0.280150 0.080394 O\n0.273153 0.279542 0.086604 O\n0.211207 0.772589 0.083013 O\n0.732076 0.787780 0.082963 O\n0.007407 0.017034 0.153419 O\n0.520040 0.518286 0.153924 O\n0.023108 0.480590 0.179515 O\n0.509346 0.983519 0.179539 O\n0.296057 0.226414 0.251267 O\n0.773699 0.213664 0.249827 O\n0.796057 0.726414 0.248733 O\n0.273699 0.713664 0.250173 O\n0.009346 0.483519 0.320461 O\n0.523108 0.980590 0.320485 O\n0.020040 0.018286 0.346076 O\n0.507407 0.517034 0.346581 O\n0.232076 0.287780 0.417037 O\n0.711207 0.272589 0.416987 O\n0.773153 0.779542 0.413396 O\n0.248734 0.780150 0.419606 O\n0.996950 0.018837 0.487142 O\n0.480916 0.516060 0.488022 O\n0.980916 0.483940 0.511978 O\n0.496950 0.981163 0.512858 O\n0.748734 0.219850 0.580394 O\n0.273153 0.220458 0.586604 O\n0.211207 0.727411 0.583013 O\n0.732076 0.712220 0.582963 O\n0.007407 0.482966 0.653419 O\n0.520040 0.981714 0.653924 O\n0.023108 0.019410 0.679515 O\n0.509346 0.516481 0.679539 O\n0.773699 0.286336 0.749827 O\n0.296057 0.273586 0.751267 O\n0.273699 0.786336 0.750173 O\n0.796057 0.773586 0.748733 O\n0.009346 0.016481 0.820461 O\n0.523108 0.519410 0.820485 O\n0.020040 0.481714 0.846076 O\n0.507407 0.982966 0.846581 O\n0.232076 0.212220 0.917037 O\n0.711207 0.227411 0.916987 O\n0.773153 0.720458 0.913396 O\n0.248734 0.719850 0.919606 O\n0.996950 0.481163 0.987142 O\n",
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{
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"structure_string": "Pr4 Tm11 S22\n1.0\n1.964164 19.471907 0.000000\n-1.964164 19.471907 0.000000\n0.000000 0.287149 11.298282\nPr Tm S\n4 11 22\ndirect\n0.104519 0.104519 0.987121 Pr\n0.895481 0.895481 0.012879 Pr\n0.366937 0.366937 0.651336 Pr\n0.633063 0.633063 0.348664 Pr\n0.797632 0.797632 0.941775 Tm\n0.202368 0.202368 0.058225 Tm\n0.461840 0.461840 0.729339 Tm\n0.538160 0.538160 0.270661 Tm\n0.657758 0.657758 0.699175 Tm\n0.342242 0.342242 0.300825 Tm\n0.263417 0.263417 0.648247 Tm\n0.736583 0.736583 0.351753 Tm\n0.069665 0.069665 0.638942 Tm\n0.930335 0.930335 0.361058 Tm\n0.000000 0.000000 0.000000 Tm\n0.087218 0.087218 0.246861 S\n0.912782 0.912782 0.753139 S\n0.189588 0.189588 0.308619 S\n0.810412 0.810412 0.691381 S\n0.280218 0.280218 0.410687 S\n0.719782 0.719782 0.589313 S\n0.444851 0.444851 0.506399 S\n0.555149 0.555149 0.493601 S\n0.134908 0.134908 0.548030 S\n0.865092 0.865092 0.451970 S\n0.592825 0.592825 0.786330 S\n0.407175 0.407175 0.213670 S\n0.453420 0.453420 0.969103 S\n0.546580 0.546580 0.030897 S\n0.349895 0.349895 0.908019 S\n0.650105 0.650105 0.091981 S\n0.168983 0.168983 0.848138 S\n0.831017 0.831017 0.151862 S\n0.007846 0.007846 0.760065 S\n0.992154 0.992154 0.239935 S\n0.255040 0.255040 0.880940 S\n0.744960 0.744960 0.119060 S\n",
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{
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{
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"volume": 864.3639887741766,
"volume_molar": 6.50665201034144,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.41176749,
"energy_per_atom": -7.592647093625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.96376749,
"band_gap": 0.5808,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0001139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.629000Z",
"spacegroup": 1
},
{
"id": "mp-1193111",
"created_at": "2022-09-04T14:43:01.666209Z",
"structure_string": "K12 As4 S12\n1.0\n9.525793 0.000000 0.000000\n0.000000 9.525793 0.000000\n0.000000 0.000000 9.525793\nK As S\n12 4 12\ndirect\n0.059498 0.559498 0.940502 K\n0.559498 0.940502 0.059498 K\n0.940502 0.059498 0.559498 K\n0.440502 0.440502 0.440502 K\n0.567476 0.067476 0.432524 K\n0.067476 0.432524 0.567476 K\n0.432524 0.567476 0.067476 K\n0.932524 0.932524 0.932524 K\n0.826846 0.326846 0.173154 K\n0.326846 0.173154 0.826846 K\n0.173154 0.826846 0.326846 K\n0.673154 0.673154 0.673154 K\n0.272138 0.772138 0.727862 As\n0.772138 0.727862 0.272138 As\n0.727862 0.272138 0.772138 As\n0.227862 0.227862 0.227862 As\n0.252521 0.845319 0.956081 S\n0.043919 0.752521 0.654681 S\n0.345319 0.543919 0.747479 S\n0.752521 0.654681 0.043919 S\n0.543919 0.747479 0.345319 S\n0.845319 0.956081 0.252521 S\n0.747479 0.345319 0.543919 S\n0.956081 0.252521 0.845319 S\n0.654681 0.043919 0.752521 S\n0.247479 0.154681 0.456081 S\n0.456081 0.247479 0.154681 S\n0.154681 0.456081 0.247479 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"As",
"S"
],
"chemical_system": "As-K-S",
"density": 2.2162474172928346,
"density_atomic": 0.03239325663981961,
"volume": 864.377432356734,
"volume_molar": 18.59072345507011,
"formula_full": "K12 As4 S12",
"formula_reduced": "K3AsS3",
"formula_anonymous": "AB3C3",
"energy": -114.31019084,
"energy_per_atom": -4.082506815714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.27419084,
"band_gap": 2.5958,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000318,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.550000Z",
"spacegroup": 198
}
]
}