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"structure_string": "K2 Tl1 Au1 Br6\n1.0\n0.000000 5.606138 5.606138\n5.606138 0.000000 5.606138\n5.606138 5.606138 0.000000\nK Tl Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Au\n0.742522 0.257478 0.257478 Br\n0.257478 0.257478 0.742522 Br\n0.257478 0.742522 0.742522 Br\n0.257478 0.742522 0.257478 Br\n0.742522 0.257478 0.742522 Br\n0.742522 0.742522 0.257478 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Au",
"Br"
],
"chemical_system": "Au-Br-K-Tl",
"density": 4.51890262422389,
"density_atomic": 0.028377795326264683,
"volume": 352.3881924239772,
"volume_molar": 21.221312969391562,
"formula_full": "K2 Tl1 Au1 Br6",
"formula_reduced": "K2TlAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.85899353,
"energy_per_atom": -2.9858993529999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.65499353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.851000Z",
"spacegroup": 225
},
{
"id": "mp-1022600",
"created_at": "2022-09-04T14:39:32.617786Z",
"structure_string": "Mg12 Zn2 Mo2\n1.0\n4.846976 0.000000 0.000000\n0.000000 6.035917 0.000000\n0.000000 0.000000 10.680137\nMg Zn Mo\n12 2 2\ndirect\n0.500000 0.252360 0.418853 Mg\n0.500000 0.747640 0.418853 Mg\n0.000000 0.741240 0.087460 Mg\n0.000000 0.258760 0.087460 Mg\n0.000000 0.000000 0.328162 Mg\n0.000000 0.500000 0.323752 Mg\n0.500000 0.752360 0.918853 Mg\n0.500000 0.247640 0.918853 Mg\n0.000000 0.241240 0.587460 Mg\n0.000000 0.758760 0.587460 Mg\n0.000000 0.500000 0.828162 Mg\n0.000000 0.000000 0.823752 Mg\n0.500000 0.000000 0.165822 Zn\n0.500000 0.500000 0.665822 Zn\n0.500000 0.500000 0.169634 Mo\n0.500000 0.000000 0.669634 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Mo"
],
"chemical_system": "Mg-Mo-Zn",
"density": 3.2649735192559954,
"density_atomic": 0.05120696432354293,
"volume": 312.4574989235172,
"volume_molar": 11.760394000218557,
"formula_full": "Mg12 Zn2 Mo2",
"formula_reduced": "Mg6ZnMo",
"formula_anonymous": "ABC6",
"energy": -40.4641465,
"energy_per_atom": -2.52900915625,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -40.4641465,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0064571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.276000Z",
"spacegroup": 38
},
{
"id": "mp-773039",
"created_at": "2022-09-04T14:39:32.622675Z",
"structure_string": "Li4 Ti12 Zn6 O32\n1.0\n8.462516 0.000000 0.000000\n0.000000 8.456113 0.000000\n0.000000 0.065525 8.461846\nLi Ti Zn O\n4 12 6 32\ndirect\n0.504428 0.746980 0.498011 Li\n0.375429 0.625654 0.874580 Li\n0.875429 0.374346 0.125420 Li\n0.004428 0.253020 0.501989 Li\n0.866199 0.131118 0.865633 Ti\n0.115487 0.123030 0.141044 Ti\n0.372843 0.111284 0.387613 Ti\n0.872843 0.888716 0.612387 Ti\n0.615487 0.876970 0.858956 Ti\n0.366199 0.868882 0.134367 Ti\n0.137916 0.634891 0.618169 Ti\n0.880736 0.624919 0.370968 Ti\n0.625106 0.619130 0.123629 Ti\n0.125106 0.380870 0.876371 Ti\n0.380736 0.375081 0.629032 Ti\n0.637916 0.365109 0.381831 Ti\n0.499041 0.247795 0.003845 Zn\n0.244924 0.001411 0.753790 Zn\n0.744924 0.998589 0.246210 Zn\n0.999041 0.752205 0.996155 Zn\n0.751253 0.505521 0.747990 Zn\n0.251253 0.494479 0.252010 Zn\n0.606151 0.146317 0.359921 O\n0.361778 0.142102 0.607400 O\n0.110023 0.140716 0.887599 O\n0.145541 0.137290 0.354103 O\n0.893699 0.121784 0.110980 O\n0.361145 0.110530 0.136285 O\n0.645053 0.108403 0.887306 O\n0.887049 0.105517 0.643216 O\n0.387049 0.894483 0.356784 O\n0.145053 0.891597 0.112694 O\n0.861145 0.889470 0.863715 O\n0.393699 0.878216 0.889020 O\n0.645541 0.862710 0.645897 O\n0.610023 0.859284 0.112401 O\n0.861778 0.857898 0.392600 O\n0.106151 0.853683 0.640079 O\n0.388352 0.641812 0.127021 O\n0.628668 0.640201 0.894911 O\n0.888763 0.637172 0.609198 O\n0.861876 0.628458 0.142248 O\n0.105440 0.611737 0.390841 O\n0.640690 0.609313 0.356823 O\n0.355603 0.609195 0.622988 O\n0.121824 0.605807 0.861715 O\n0.621824 0.394193 0.138285 O\n0.855603 0.390805 0.377012 O\n0.140690 0.390687 0.643177 O\n0.605440 0.388263 0.609159 O\n0.361876 0.371542 0.857752 O\n0.388763 0.362828 0.390802 O\n0.128668 0.359799 0.105089 O\n0.888352 0.358188 0.872979 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
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"Ti",
"Zn",
"O"
],
"chemical_system": "Li-O-Ti-Zn",
"density": 4.131544833054987,
"density_atomic": 0.08917813013976401,
"volume": 605.5296283446261,
"volume_molar": 6.75293454859597,
"formula_full": "Li4 Ti12 Zn6 O32",
"formula_reduced": "Li2Ti6Zn3O16",
"formula_anonymous": "A2B3C6D16",
"energy": -431.37108187,
"energy_per_atom": -7.988353367962963,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -409.38708187,
"band_gap": 2.5401,
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"total_magnetization": 0.0001455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.576000Z",
"spacegroup": 4
}
]
}