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{
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{
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{
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"structure_string": "Lu1 Al6 Cr6\n1.0\n-2.522975 4.330147 4.390081\n2.522975 -4.330147 4.390081\n2.522975 4.330147 -4.390081\nLu Al Cr\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Lu\n0.345884 0.000000 0.345884 Al\n0.654116 0.000000 0.654116 Al\n0.331170 0.331170 0.000000 Al\n0.668830 0.668830 0.000000 Al\n0.805287 0.500000 0.305287 Al\n0.194713 0.500000 0.694713 Al\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.761732 0.261732 0.500000 Cr\n0.238268 0.738268 0.500000 Cr\n",
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"spacegroup": 71
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{
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{
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"structure_string": "Rb2 Ce2 Cl8 O8\n1.0\n7.413609 0.000000 0.000000\n0.000000 7.427550 0.000000\n0.000000 0.000000 8.886316\nRb Ce Cl O\n2 2 8 8\ndirect\n0.000000 0.086338 0.000000 Rb\n0.500000 0.913662 0.500000 Rb\n0.000000 0.463857 0.500000 Ce\n0.500000 0.536143 0.000000 Ce\n0.173752 0.600844 0.183263 Cl\n0.826248 0.600844 0.816737 Cl\n0.326248 0.399156 0.683263 Cl\n0.673752 0.399156 0.316737 Cl\n0.127655 0.177014 0.342685 Cl\n0.872345 0.177014 0.657315 Cl\n0.372345 0.822986 0.842685 Cl\n0.627655 0.822986 0.157315 Cl\n0.442225 0.223801 0.055721 O\n0.557775 0.223801 0.944279 O\n0.057775 0.776199 0.555721 O\n0.942225 0.776199 0.444279 O\n0.243900 0.575778 0.358937 O\n0.756100 0.575778 0.641063 O\n0.256100 0.424222 0.858937 O\n0.743900 0.424222 0.141063 O\n",
"nsites": 20,
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"formula_full": "Rb2 Ce2 Cl8 O8",
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{
"id": "mp-1112413",
"created_at": "2022-09-04T14:39:22.261287Z",
"structure_string": "Rb2 Y1 Cu1 Br6\n1.0\n0.000000 5.500772 5.500772\n5.500772 0.000000 5.500772\n5.500772 5.500772 0.000000\nRb Y Cu Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.245190 0.245190 0.754810 Br\n0.245190 0.754810 0.754810 Br\n0.754810 0.754810 0.245190 Br\n0.245190 0.754810 0.245190 Br\n0.754810 0.245190 0.754810 Br\n0.754810 0.245190 0.245190 Br\n",
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"formula_full": "Rb2 Y1 Cu1 Br6",
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{
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"structure_string": "Ba1 Li1 Tb1 Sb1 O6\n1.0\n0.000000 -4.235775 -4.235775\n4.235775 0.000000 -4.235775\n4.235775 -4.235775 0.000000\nBa Li Tb Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Sb\n0.764373 0.235627 0.235627 O\n0.235627 0.764373 0.764373 O\n0.764373 0.235627 0.764373 O\n0.235627 0.764373 0.235627 O\n0.764373 0.764373 0.235627 O\n0.235627 0.235627 0.764373 O\n",
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"formula_full": "Ba1 Li1 Tb1 Sb1 O6",
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{
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"structure_string": "K2 Bi2 P4 Se12\n1.0\n7.838965 0.000000 0.000000\n0.000000 7.091997 0.000000\n0.000000 0.310643 10.449587\nK Bi P Se\n2 2 4 12\ndirect\n0.043012 0.301812 0.499612 K\n0.543012 0.698188 0.500388 K\n0.289739 0.206886 0.981990 Bi\n0.789739 0.793114 0.018010 Bi\n0.748786 0.307873 0.825100 P\n0.248786 0.692127 0.174900 P\n0.029925 0.796482 0.298629 P\n0.529925 0.203518 0.701371 P\n0.628864 0.350198 0.019024 Se\n0.114952 0.827432 0.492191 Se\n0.942431 0.076216 0.826921 Se\n0.827788 0.584448 0.269370 Se\n0.344927 0.425817 0.257554 Se\n0.327788 0.415552 0.730630 Se\n0.443076 0.944496 0.812126 Se\n0.943076 0.055504 0.187874 Se\n0.614952 0.172568 0.507809 Se\n0.128864 0.649802 0.980976 Se\n0.442431 0.923784 0.173079 Se\n0.844927 0.574183 0.742446 Se\n",
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{
"id": "mp-1186259",
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"structure_string": "Nd3 Br1\n1.0\n4.977028 0.000000 0.000000\n0.000000 4.977028 0.000000\n0.000000 0.000000 4.977028\nNd Br\n3 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Br\n",
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{
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"structure_string": "Pr4 Mo8 O30\n1.0\n7.524741 0.000000 0.000000\n0.744976 7.637999 0.000000\n1.275930 0.149343 11.937732\nPr Mo O\n4 8 30\ndirect\n0.243459 0.410193 0.222368 Pr\n0.756541 0.589807 0.777632 Pr\n0.319850 0.910423 0.777100 Pr\n0.680150 0.089577 0.222900 Pr\n0.563367 0.749866 0.474485 Mo\n0.095897 0.667963 0.532224 Mo\n0.772284 0.075013 0.870944 Mo\n0.904103 0.332037 0.467776 Mo\n0.227716 0.924987 0.129056 Mo\n0.726262 0.571855 0.127837 Mo\n0.436633 0.250134 0.525515 Mo\n0.273738 0.428145 0.872163 Mo\n0.722989 0.596545 0.980471 O\n0.377805 0.051880 0.594981 O\n0.996275 0.001882 0.153081 O\n0.034481 0.171376 0.531063 O\n0.332341 0.712870 0.447242 O\n0.946618 0.491848 0.157295 O\n0.003725 0.998118 0.846919 O\n0.707716 0.099526 0.016980 O\n0.353415 0.091636 0.184942 O\n0.646585 0.908364 0.815058 O\n0.416187 0.260640 0.377583 O\n0.132844 0.765345 0.661022 O\n0.734626 0.285185 0.804703 O\n0.297000 0.428028 0.587233 O\n0.667659 0.287130 0.552758 O\n0.622195 0.948120 0.405019 O\n0.053382 0.508152 0.842705 O\n0.265374 0.714815 0.195297 O\n0.573260 0.407297 0.179734 O\n0.277011 0.403455 0.019529 O\n0.662580 0.783278 0.186669 O\n0.292284 0.900474 0.983020 O\n0.703000 0.571972 0.412767 O\n0.867156 0.234655 0.338978 O\n0.337420 0.216722 0.813331 O\n0.917141 0.520813 0.596625 O\n0.583813 0.739360 0.622417 O\n0.426740 0.592703 0.820266 O\n0.082859 0.479187 0.403375 O\n0.965519 0.828624 0.468937 O\n",
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"formula_full": "Pr4 Mo8 O30",
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{
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"structure_string": "Li2 Fe1 Br4\n1.0\n3.944108 -5.502183 0.000000\n3.944108 5.502183 0.000000\n0.000000 0.000000 3.806198\nLi Fe Br\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.233444 0.233444 0.500000 Br\n0.766556 0.766556 0.500000 Br\n0.759965 0.240035 0.000000 Br\n0.240035 0.759965 0.000000 Br\n",
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},
{
"id": "mp-1227570",
"created_at": "2022-09-04T14:39:23.802708Z",
"structure_string": "Ca4 La4 Mn8 O24\n1.0\n7.673181 0.000000 0.000000\n0.000000 5.526958 0.000000\n0.000000 0.071513 11.057778\nCa La Mn O\n4 4 8 24\ndirect\n0.000000 0.012573 0.982696 Ca\n0.500000 0.991013 0.518507 Ca\n0.000000 0.481731 0.736617 Ca\n0.500000 0.521247 0.268691 Ca\n0.500000 0.994650 0.011336 La\n0.500000 0.493763 0.757916 La\n0.000000 0.503143 0.235285 La\n0.000000 0.002522 0.489811 La\n0.755071 0.992015 0.749754 Mn\n0.255577 0.008309 0.251321 Mn\n0.744423 0.008309 0.251321 Mn\n0.244929 0.992015 0.749754 Mn\n0.746499 0.500399 0.499471 Mn\n0.253501 0.500399 0.499471 Mn\n0.753290 0.499204 0.999415 Mn\n0.246710 0.499204 0.999415 Mn\n0.000000 0.909087 0.755981 O\n0.500000 0.095820 0.235983 O\n0.213245 0.214588 0.615253 O\n0.710280 0.792317 0.388843 O\n0.289720 0.792317 0.388843 O\n0.786755 0.214588 0.615253 O\n0.784638 0.263184 0.860392 O\n0.289495 0.734810 0.142321 O\n0.710505 0.734810 0.142321 O\n0.215362 0.263184 0.860392 O\n0.500000 0.056860 0.744316 O\n0.000000 0.938830 0.262382 O\n0.705725 0.765013 0.886259 O\n0.204050 0.228556 0.109762 O\n0.795950 0.228556 0.109762 O\n0.294275 0.765013 0.886259 O\n0.000000 0.566027 0.502419 O\n0.500000 0.419454 0.496765 O\n0.500000 0.429315 0.994332 O\n0.000000 0.585865 0.005796 O\n0.285477 0.715080 0.636930 O\n0.788974 0.285574 0.360861 O\n0.211026 0.285574 0.360861 O\n0.714523 0.715080 0.636930 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"La",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O",
"density": 5.451020705002065,
"density_atomic": 0.08529636382022282,
"volume": 468.9531676204519,
"volume_molar": 7.060254963145589,
"formula_full": "Ca4 La4 Mn8 O24",
"formula_reduced": "CaLaMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -330.78697542,
"energy_per_atom": -8.2696743855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.95497542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9977748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.287000Z",
"spacegroup": 6
}
]
}