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"structure_string": "Cd4 Hg24 As16 Br24\n1.0\n12.702590 0.000000 0.000000\n0.000000 12.702590 0.000000\n0.000000 0.000000 12.702590\nCd Hg As Br\n4 24 16 24\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.714215 0.717806 0.475993 Hg\n0.217806 0.024007 0.285785 Hg\n0.975993 0.714215 0.782194 Hg\n0.785785 0.282194 0.975993 Hg\n0.524007 0.285785 0.282194 Hg\n0.782194 0.975993 0.714215 Hg\n0.024007 0.214215 0.717806 Hg\n0.475993 0.785785 0.217806 Hg\n0.217806 0.475993 0.785785 Hg\n0.475993 0.714215 0.717806 Hg\n0.785785 0.217806 0.475993 Hg\n0.285785 0.282194 0.524007 Hg\n0.024007 0.285785 0.217806 Hg\n0.975993 0.785785 0.282194 Hg\n0.782194 0.524007 0.214215 Hg\n0.282194 0.524007 0.285785 Hg\n0.285785 0.217806 0.024007 Hg\n0.282194 0.975993 0.785785 Hg\n0.524007 0.214215 0.782194 Hg\n0.214215 0.717806 0.024007 Hg\n0.717806 0.475993 0.714215 Hg\n0.714215 0.782194 0.975993 Hg\n0.214215 0.782194 0.524007 Hg\n0.717806 0.024007 0.214215 Hg\n0.829089 0.170911 0.670911 As\n0.782698 0.717302 0.282698 As\n0.829089 0.329089 0.170911 As\n0.170911 0.670911 0.829089 As\n0.329089 0.170911 0.829089 As\n0.329089 0.329089 0.329089 As\n0.217302 0.282698 0.717302 As\n0.717302 0.217302 0.282698 As\n0.170911 0.829089 0.329089 As\n0.670911 0.829089 0.170911 As\n0.782698 0.782698 0.782698 As\n0.217302 0.217302 0.217302 As\n0.282698 0.782698 0.717302 As\n0.717302 0.282698 0.782698 As\n0.670911 0.670911 0.670911 As\n0.282698 0.717302 0.217302 As\n0.031742 0.217815 0.962188 Br\n0.782185 0.462188 0.468258 Br\n0.968258 0.782185 0.037812 Br\n0.531742 0.282185 0.037812 Br\n0.968258 0.717815 0.537812 Br\n0.282185 0.462188 0.031742 Br\n0.037812 0.531742 0.282185 Br\n0.462188 0.031742 0.282185 Br\n0.782185 0.037812 0.968258 Br\n0.537812 0.531742 0.217815 Br\n0.717815 0.962188 0.468258 Br\n0.217815 0.962188 0.031742 Br\n0.462188 0.468258 0.782185 Br\n0.282185 0.037812 0.531742 Br\n0.962188 0.031742 0.217815 Br\n0.031742 0.282185 0.462188 Br\n0.537812 0.968258 0.717815 Br\n0.717815 0.537812 0.968258 Br\n0.217815 0.537812 0.531742 Br\n0.531742 0.217815 0.537812 Br\n0.962188 0.468258 0.717815 Br\n0.037812 0.968258 0.782185 Br\n0.468258 0.782185 0.462188 Br\n0.468258 0.717815 0.962188 Br\n",
"nsites": 68,
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"elements": [
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"As",
"Br"
],
"chemical_system": "As-Br-Cd-Hg",
"density": 6.7893625771133435,
"density_atomic": 0.03317661482909765,
"volume": 2049.636478895984,
"volume_molar": 18.15176379815057,
"formula_full": "Cd4 Hg24 As16 Br24",
"formula_reduced": "CdHg6(As2Br3)2",
"formula_anonymous": "AB4C6D6",
"energy": -163.00282608,
"energy_per_atom": -2.397100383529412,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.18682608,
"band_gap": 1.3414,
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"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.511000Z",
"spacegroup": 205
},
{
"id": "mp-684983",
"created_at": "2022-09-04T14:39:08.288687Z",
"structure_string": "Ba3 La1 In1 W2 O12\n1.0\n9.470384 -2.906970 0.000000\n9.470384 2.906970 0.000000\n8.578078 0.000000 4.955322\nBa La In W O\n3 1 1 2 12\ndirect\n0.710519 0.710519 0.710519 Ba\n0.288375 0.288375 0.288375 Ba\n0.131579 0.131579 0.131579 Ba\n0.858710 0.858710 0.858710 La\n0.999663 0.999663 0.999663 In\n0.577188 0.577188 0.577188 W\n0.423488 0.423488 0.423488 W\n0.781520 0.781520 0.300455 O\n0.300455 0.781520 0.781520 O\n0.781520 0.300455 0.781520 O\n0.381187 0.866540 0.381187 O\n0.381187 0.381187 0.866540 O\n0.866540 0.381187 0.381187 O\n0.622730 0.622730 0.132652 O\n0.132652 0.622730 0.622730 O\n0.622730 0.132652 0.622730 O\n0.221535 0.696889 0.221535 O\n0.221535 0.221535 0.696889 O\n0.696889 0.221535 0.221535 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ba-In-La-O-W",
"density": 7.457768579664664,
"density_atomic": 0.06963756647759281,
"volume": 272.8412401675984,
"volume_molar": 8.64783343906444,
"formula_full": "Ba3 La1 In1 W2 O12",
"formula_reduced": "Ba3LaIn(WO6)2",
"formula_anonymous": "ABC2D3E12",
"energy": -151.76745203000002,
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"energy_uncorrected": -134.64745203,
"band_gap": 3.0435,
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"updated_at": "2021-11-28T01:34:41.733000Z",
"spacegroup": 160
},
{
"id": "mp-1192637",
"created_at": "2022-09-04T14:39:08.289815Z",
"structure_string": "Cr5 Bi6 Se16\n1.0\n9.103189 3.115395 0.000000\n-9.103189 3.115395 0.000000\n0.000000 1.004669 11.525164\nCr Bi Se\n5 6 16\ndirect\n0.613579 0.814181 0.486684 Cr\n0.814181 0.613579 0.486684 Cr\n0.007019 0.403757 0.483816 Cr\n0.403757 0.007019 0.483816 Cr\n0.216925 0.216925 0.491359 Cr\n0.110391 0.444051 0.837113 Bi\n0.444051 0.110391 0.837113 Bi\n0.800001 0.800001 0.833490 Bi\n0.816860 0.485797 0.135677 Bi\n0.485797 0.816860 0.135677 Bi\n0.193354 0.193354 0.141429 Bi\n0.930379 0.126005 0.612837 Se\n0.126005 0.930379 0.612837 Se\n0.536759 0.536759 0.609297 Se\n0.319536 0.719334 0.604364 Se\n0.719334 0.319536 0.604364 Se\n0.235375 0.235375 0.889177 Se\n0.038181 0.370969 0.088939 Se\n0.370969 0.038181 0.088939 Se\n0.685537 0.089081 0.363059 Se\n0.089081 0.685537 0.363059 Se\n0.905745 0.905745 0.368321 Se\n0.298864 0.499477 0.362931 Se\n0.499477 0.298864 0.362931 Se\n0.896161 0.561174 0.883429 Se\n0.561174 0.896161 0.883429 Se\n0.704108 0.704108 0.087231 Se\n",
"nsites": 27,
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"elements": [
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"Bi",
"Se"
],
"chemical_system": "Bi-Cr-Se",
"density": 7.054659342554943,
"density_atomic": 0.041302845836166294,
"volume": 653.7079819414721,
"volume_molar": 14.580449937729938,
"formula_full": "Cr5 Bi6 Se16",
"formula_reduced": "Cr5(Bi3Se8)2",
"formula_anonymous": "A5B6C16",
"energy": -145.71753743,
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"updated_at": "2021-11-28T01:34:26.449000Z",
"spacegroup": 8
},
{
"id": "mp-672993",
"created_at": "2022-09-04T14:39:08.294184Z",
"structure_string": "Li2 Bi4 P10 O36\n1.0\n6.834096 0.000000 0.000000\n-0.427899 9.780526 0.000000\n-0.537523 -1.144305 11.026493\nLi Bi P O\n2 4 10 36\ndirect\n0.868049 0.784883 0.302884 Li\n0.131951 0.215117 0.697116 Li\n0.235750 0.356879 0.398606 Bi\n0.331901 0.766501 0.948081 Bi\n0.668099 0.233499 0.051919 Bi\n0.764250 0.643121 0.601394 Bi\n0.777857 0.993192 0.593489 P\n0.727806 0.417326 0.346727 P\n0.222143 0.006808 0.406511 P\n0.169369 0.272067 0.095716 P\n0.482955 0.045635 0.791600 P\n0.517045 0.954365 0.208400 P\n0.830631 0.727933 0.904284 P\n0.157801 0.573388 0.173659 P\n0.842199 0.426612 0.826341 P\n0.272194 0.582674 0.653273 P\n0.359201 0.929661 0.102223 O\n0.016208 0.340872 0.816062 O\n0.983792 0.659128 0.183938 O\n0.214584 0.430627 0.597897 O\n0.560859 0.360736 0.421828 O\n0.989675 0.180346 0.047564 O\n0.271012 0.915314 0.505319 O\n0.221176 0.157383 0.472630 O\n0.665583 0.415784 0.210971 O\n0.383714 0.168390 0.755542 O\n0.595500 0.978693 0.678195 O\n0.785416 0.569373 0.402103 O\n0.907265 0.327921 0.363474 O\n0.338601 0.261054 0.009892 O\n0.661399 0.738946 0.990108 O\n0.404500 0.021307 0.321805 O\n0.040558 0.955801 0.329929 O\n0.439141 0.639264 0.578172 O\n0.682506 0.380663 0.910063 O\n0.745063 0.758157 0.779074 O\n0.616286 0.831610 0.244458 O\n0.919643 0.578527 0.889878 O\n0.778824 0.842617 0.527370 O\n0.254937 0.241843 0.220926 O\n0.259837 0.548151 0.297769 O\n0.640799 0.070339 0.897777 O\n0.959442 0.044199 0.670071 O\n0.334417 0.584216 0.789029 O\n0.317494 0.619337 0.089937 O\n0.080357 0.421473 0.110122 O\n0.668599 0.068666 0.180605 O\n0.010325 0.819654 0.952436 O\n0.740163 0.451849 0.702231 O\n0.331401 0.931334 0.819395 O\n0.092735 0.672079 0.636526 O\n0.728988 0.084686 0.494681 O\n",
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"elements": [
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],
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"formula_full": "Li2 Bi4 P10 O36",
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"energy": -366.60300173,
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"updated_at": "2021-11-28T01:34:29.201000Z",
"spacegroup": 2
}
]
}