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{
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{
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"structure_string": "Ba18 Fe8 Se32\n1.0\n18.007139 7.049681 0.000000\n-18.007139 7.049681 0.000000\n0.000000 6.988181 7.107039\nBa Fe Se\n18 8 32\ndirect\n0.625602 0.374398 0.500000 Ba\n0.375123 0.624877 0.000000 Ba\n0.866162 0.403555 0.157047 Ba\n0.596445 0.133838 0.842953 Ba\n0.270481 0.308537 0.080833 Ba\n0.691463 0.729519 0.919167 Ba\n0.155708 0.622040 0.341098 Ba\n0.377960 0.844292 0.658902 Ba\n0.728785 0.691236 0.419857 Ba\n0.308764 0.271215 0.580143 Ba\n0.568773 0.891158 0.161078 Ba\n0.108842 0.431227 0.838922 Ba\n0.980964 0.798622 0.878178 Ba\n0.201378 0.019036 0.121822 Ba\n0.423039 0.100893 0.338903 Ba\n0.899107 0.576961 0.661097 Ba\n0.016941 0.202115 0.627895 Ba\n0.797885 0.983059 0.372105 Ba\n0.956026 0.294569 0.334920 Fe\n0.705431 0.043974 0.665080 Fe\n0.540290 0.376906 0.913273 Fe\n0.623094 0.459710 0.086727 Fe\n0.039230 0.701610 0.174325 Fe\n0.298390 0.960770 0.825675 Fe\n0.460861 0.623622 0.586450 Fe\n0.376378 0.539139 0.413550 Fe\n0.645151 0.551590 0.229148 Se\n0.448410 0.354849 0.770852 Se\n0.121790 0.526959 0.090493 Se\n0.473041 0.878210 0.909507 Se\n0.354451 0.447133 0.271621 Se\n0.552867 0.645549 0.728379 Se\n0.881008 0.472771 0.428153 Se\n0.527229 0.118992 0.571847 Se\n0.078761 0.291179 0.225126 Se\n0.708821 0.921239 0.774874 Se\n0.556580 0.267312 0.900027 Se\n0.732688 0.443420 0.099973 Se\n0.918387 0.706300 0.280477 Se\n0.293700 0.081613 0.719523 Se\n0.448138 0.736004 0.596697 Se\n0.263996 0.551862 0.403303 Se\n0.614986 0.745374 0.261796 Se\n0.254626 0.385014 0.738204 Se\n0.121929 0.753225 0.882691 Se\n0.246775 0.878071 0.117309 Se\n0.386026 0.254918 0.236860 Se\n0.745082 0.613974 0.763140 Se\n0.873655 0.245846 0.621888 Se\n0.754154 0.126345 0.378112 Se\n0.123147 0.876853 0.500000 Se\n0.870234 0.129766 0.000000 Se\n0.047897 0.024264 0.607412 Se\n0.975736 0.952103 0.392588 Se\n0.463018 0.964829 0.263061 Se\n0.035171 0.536982 0.736939 Se\n0.951816 0.975592 0.893603 Se\n0.024408 0.048184 0.106397 Se\n",
"nsites": 58,
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"elements": [
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],
"chemical_system": "Ba-Fe-Se",
"density": 5.011218000482998,
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"volume": 1804.4002424288574,
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"formula_full": "Ba18 Fe8 Se32",
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"updated_at": "2021-11-28T01:38:59.429000Z",
"spacegroup": 5
},
{
"id": "mp-756491",
"created_at": "2022-09-04T14:48:17.106324Z",
"structure_string": "Li4 Mn1 Cu3 O8\n1.0\n10.195108 -0.029813 -0.029090\n8.505565 5.629499 -0.029585\n13.600551 4.072300 2.461311\nLi Mn Cu O\n4 1 3 8\ndirect\n0.999997 0.999999 0.500003 Li\n0.999999 0.499999 0.500001 Li\n0.499999 0.000000 0.500000 Li\n0.499998 0.499999 0.500002 Li\n0.000018 0.000009 0.999981 Mn\n0.999999 0.500000 0.000002 Cu\n0.499999 0.999998 0.000003 Cu\n0.500000 0.500004 0.999998 Cu\n0.999993 0.000210 0.260615 O\n0.997371 0.529935 0.238427 O\n0.529740 0.997339 0.238537 O\n0.000005 0.999789 0.739386 O\n0.470134 0.470215 0.295056 O\n0.002626 0.470061 0.761579 O\n0.470258 0.002660 0.761465 O\n0.529864 0.529785 0.704943 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.616881620750041,
"density_atomic": 0.11084403415213426,
"volume": 144.34696573782114,
"volume_molar": 5.432985912200351,
"formula_full": "Li4 Mn1 Cu3 O8",
"formula_reduced": "Li4MnCu3O8",
"formula_anonymous": "AB3C4D8",
"energy": -93.97212949,
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"updated_at": "2021-11-28T01:38:50.856000Z",
"spacegroup": 166
},
{
"id": "mp-24411",
"created_at": "2022-09-04T14:48:18.039352Z",
"structure_string": "K2 Li1 Al1 H6\n1.0\n0.000000 3.909080 3.909080\n3.909080 0.000000 3.909080\n3.909080 3.909080 0.000000\nK Li Al H\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.771123 0.228877 0.228877 H\n0.771123 0.228877 0.771123 H\n0.228877 0.771123 0.771123 H\n0.228877 0.771123 0.228877 H\n0.228877 0.228877 0.771123 H\n0.771123 0.771123 0.228877 H\n",
"nsites": 10,
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"elements": [
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"Li",
"Al",
"H"
],
"chemical_system": "Al-H-K-Li",
"density": 1.6424449518840165,
"density_atomic": 0.08370402249600721,
"volume": 119.46857154298662,
"volume_molar": 7.194565542279959,
"formula_full": "K2 Li1 Al1 H6",
"formula_reduced": "K2LiAlH6",
"formula_anonymous": "ABC2D6",
"energy": -31.905122050000003,
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"updated_at": "2021-11-28T01:39:05.060000Z",
"spacegroup": 225
},
{
"id": "mp-581457",
"created_at": "2022-09-04T14:48:16.967506Z",
"structure_string": "Rb30 Hg32\n1.0\n-8.606566 8.606566 9.332750\n8.606566 -8.606566 9.332750\n8.606566 8.606566 -9.332750\nRb Hg\n30 32\ndirect\n0.512769 0.518402 0.456681 Rb\n0.204020 0.977232 0.265855 Rb\n0.806089 0.762769 0.494367 Rb\n0.688166 0.454020 0.726788 Rb\n0.506731 0.711692 0.746262 Rb\n0.784569 0.489530 0.246262 Rb\n0.288308 0.034569 0.795039 Rb\n0.243821 0.243821 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.510470 0.756731 0.295039 Rb\n0.545980 0.272768 0.234145 Rb\n0.756179 0.756179 0.000000 Rb\n0.237231 0.731598 0.043319 Rb\n0.061721 0.056089 0.543319 Rb\n0.688279 0.193911 0.956681 Rb\n0.243269 0.538308 0.753738 Rb\n0.993821 0.493821 0.500000 Rb\n0.965431 0.760470 0.253738 Rb\n0.022768 0.288623 0.226788 Rb\n0.943911 0.487231 0.005633 Rb\n0.711377 0.938166 0.734145 Rb\n0.506179 0.006179 0.500000 Rb\n0.461692 0.215431 0.704961 Rb\n0.750000 0.250000 0.500000 Rb\n0.481598 0.938279 0.994367 Rb\n0.268402 0.311721 0.505633 Rb\n0.727232 0.961377 0.273212 Rb\n0.239530 0.493269 0.204961 Rb\n0.038623 0.311834 0.765855 Rb\n0.061834 0.795980 0.773212 Rb\n0.793494 0.540150 0.568070 Hg\n0.262060 0.752501 0.674547 Hg\n0.487940 0.497499 0.825452 Hg\n0.959169 0.217131 0.931525 Hg\n0.672046 0.662487 0.174547 Hg\n0.956506 0.709850 0.931930 Hg\n0.290150 0.222079 0.246656 Hg\n0.459850 0.027921 0.253344 Hg\n0.777921 0.024577 0.068070 Hg\n0.077008 0.762866 0.512790 Hg\n0.782869 0.714395 0.742038 Hg\n0.285605 0.027644 0.068475 Hg\n0.237134 0.749924 0.314141 Hg\n0.499924 0.685783 0.012790 Hg\n0.972079 0.225423 0.431930 Hg\n0.412487 0.737940 0.490441 Hg\n0.512866 0.500076 0.185859 Hg\n0.435783 0.922992 0.685859 Hg\n0.077954 0.587513 0.325452 Hg\n0.972356 0.040831 0.257962 Hg\n0.250076 0.564217 0.487210 Hg\n0.967131 0.535605 0.757962 Hg\n0.337513 0.512060 0.009559 Hg\n0.314217 0.327008 0.814141 Hg\n0.774577 0.206506 0.746656 Hg\n0.502501 0.327954 0.990441 Hg\n0.464395 0.222356 0.431525 Hg\n0.777644 0.209169 0.242038 Hg\n0.247499 0.922046 0.509559 Hg\n0.672992 0.487134 0.987210 Hg\n0.975423 0.043494 0.753344 Hg\n0.790831 0.032869 0.568475 Hg\n",
"nsites": 62,
"nelements": 2,
"elements": [
"Rb",
"Hg"
],
"chemical_system": "Hg-Rb",
"density": 5.394322517309715,
"density_atomic": 0.022421375846955444,
"volume": 2765.2183533785624,
"volume_molar": 26.858926058356655,
"formula_full": "Rb30 Hg32",
"formula_reduced": "Rb15Hg16",
"formula_anonymous": "A15B16",
"energy": -53.01478373,
"energy_per_atom": -0.8550771569354838,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -53.01478373,
"band_gap": 0.0,
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"total_magnetization": 0.236266,
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"updated_at": "2021-11-28T01:38:56.550000Z",
"spacegroup": 88
}
]
}