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{
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{
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{
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{
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"structure_string": "Rb2 Li1 Bi1 Br6\n1.0\n0.000000 5.617950 5.617950\n5.617950 0.000000 5.617950\n5.617950 5.617950 0.000000\nRb Li Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.744881 0.255119 0.255119 Br\n0.255119 0.255119 0.744881 Br\n0.255119 0.744881 0.744881 Br\n0.255119 0.744881 0.255119 Br\n0.744881 0.255119 0.744881 Br\n0.744881 0.744881 0.255119 Br\n",
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"structure_string": "La4 Ta8 N4 O20\n1.0\n11.316426 0.000000 0.000000\n0.000000 5.533268 0.000000\n0.000000 0.015813 7.729749\nLa Ta N O\n4 8 4 20\ndirect\n0.035925 0.797353 0.500297 La\n0.455923 0.295587 0.998371 La\n0.535925 0.202647 0.499703 La\n0.955923 0.704413 0.001629 La\n0.149405 0.288281 0.756184 Ta\n0.142034 0.293937 0.247367 Ta\n0.353404 0.797181 0.752509 Ta\n0.359515 0.781770 0.246453 Ta\n0.642034 0.706063 0.752633 Ta\n0.649405 0.711719 0.243816 Ta\n0.853404 0.202819 0.247491 Ta\n0.859514 0.218230 0.753547 Ta\n0.291107 0.123314 0.803791 N\n0.356067 0.700661 0.000619 N\n0.791107 0.876686 0.196209 N\n0.856067 0.299339 0.999381 N\n0.023926 0.025837 0.783230 O\n0.026867 0.023080 0.216179 O\n0.122345 0.399749 0.001236 O\n0.142299 0.205000 0.499157 O\n0.211451 0.617100 0.308904 O\n0.209316 0.619415 0.691171 O\n0.286767 0.119618 0.198874 O\n0.379911 0.898784 0.499390 O\n0.472564 0.512451 0.287927 O\n0.481174 0.521302 0.713154 O\n0.526867 0.976920 0.783821 O\n0.523926 0.974163 0.216770 O\n0.622345 0.600251 0.998764 O\n0.642299 0.795000 0.500843 O\n0.709316 0.380585 0.308829 O\n0.711451 0.382900 0.691096 O\n0.786767 0.880382 0.801126 O\n0.879911 0.101216 0.500610 O\n0.981174 0.478698 0.286846 O\n0.972564 0.487549 0.712073 O\n",
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{
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"structure_string": "Ca4 Mn2 As4 H8 O20\n1.0\n13.167344 0.000000 0.000000\n0.000000 5.791706 0.000000\n0.000000 1.852983 5.658882\nCa Mn As H O\n4 2 4 8 20\ndirect\n0.880003 0.758395 0.568744 Ca\n0.380003 0.741605 0.431256 Ca\n0.119997 0.241605 0.431256 Ca\n0.619997 0.258395 0.568744 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.877852 0.428746 0.223936 As\n0.377852 0.071254 0.776064 As\n0.122148 0.571254 0.776064 As\n0.622148 0.928746 0.223936 As\n0.710422 0.498585 0.893928 H\n0.210422 0.001415 0.106072 H\n0.289578 0.501415 0.106072 H\n0.789578 0.998585 0.893928 H\n0.655921 0.694922 0.683819 H\n0.155921 0.805078 0.316181 H\n0.344079 0.305078 0.316181 H\n0.844079 0.194922 0.683819 H\n0.643100 0.531659 0.803721 O\n0.143100 0.968341 0.196279 O\n0.961881 0.651260 0.247290 O\n0.461881 0.848740 0.752710 O\n0.038119 0.348740 0.752710 O\n0.538119 0.151260 0.247290 O\n0.945739 0.158248 0.288269 O\n0.445739 0.341752 0.711731 O\n0.054261 0.841752 0.711731 O\n0.554261 0.658248 0.288269 O\n0.825242 0.502098 0.949804 O\n0.325242 0.997902 0.050196 O\n0.174758 0.497902 0.050196 O\n0.674758 0.002098 0.949804 O\n0.793426 0.417376 0.450186 O\n0.293426 0.082624 0.549814 O\n0.206574 0.582624 0.549814 O\n0.706574 0.917376 0.450186 O\n0.856900 0.031659 0.803721 O\n0.356900 0.468341 0.196279 O\n",
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{
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{
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"total_magnetization": 3.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.046000Z",
"spacegroup": 65
},
{
"id": "mp-3488",
"created_at": "2022-09-04T14:39:05.890395Z",
"structure_string": "Na4 Ti6 O14\n1.0\n3.820460 0.000000 0.000000\n0.000000 8.661788 0.000000\n0.000000 1.879951 9.046931\nNa Ti O\n4 6 14\ndirect\n0.750000 0.499606 0.842429 Na\n0.250000 0.500394 0.157571 Na\n0.750000 0.682081 0.408746 Na\n0.250000 0.317919 0.591254 Na\n0.750000 0.031346 0.720680 Ti\n0.250000 0.968654 0.279320 Ti\n0.750000 0.247935 0.325032 Ti\n0.250000 0.752065 0.674968 Ti\n0.750000 0.146733 0.015460 Ti\n0.250000 0.853267 0.984540 Ti\n0.750000 0.915056 0.956046 O\n0.250000 0.084944 0.043954 O\n0.750000 0.805019 0.682109 O\n0.250000 0.194981 0.317891 O\n0.750000 0.014140 0.246930 O\n0.250000 0.985860 0.753070 O\n0.750000 0.324069 0.091560 O\n0.250000 0.675931 0.908440 O\n0.750000 0.443195 0.345728 O\n0.250000 0.556805 0.654272 O\n0.250000 0.781413 0.186746 O\n0.750000 0.218587 0.813254 O\n0.250000 0.849179 0.461305 O\n0.750000 0.150821 0.538695 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.345429423150792,
"density_atomic": 0.08016536174696075,
"volume": 299.3811725786904,
"volume_molar": 7.512148175678023,
"formula_full": "Na4 Ti6 O14",
"formula_reduced": "Na2Ti3O7",
"formula_anonymous": "A2B3C7",
"energy": -197.85563424,
"energy_per_atom": -8.24398476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.23763424,
"band_gap": 2.7103,
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"updated_at": "2021-11-28T01:34:27.225000Z",
"spacegroup": 11
},
{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ag",
"As",
"Pb",
"S"
],
"chemical_system": "Ag-As-Pb-S-Tl",
"density": 5.429670583627168,
"density_atomic": 0.03941352953206628,
"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
"energy": -88.07146653000001,
"energy_per_atom": -4.4035733265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.04146653000001,
"band_gap": 1.5879999999999996,
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"total_magnetization": 0.0046417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
}
]
}