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{
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{
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{
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{
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"structure_string": "Ba24 Br16 O16\n1.0\n10.696614 0.000000 0.000000\n0.000000 12.773681 0.000000\n0.000000 5.414836 13.366332\nBa Br O\n24 16 16\ndirect\n0.818959 0.010251 0.368613 Ba\n0.416065 0.092418 0.376476 Ba\n0.108996 0.208413 0.140137 Ba\n0.681041 0.010251 0.868613 Ba\n0.474781 0.339230 0.079076 Ba\n0.083935 0.092418 0.876476 Ba\n0.391004 0.208413 0.640137 Ba\n0.943913 0.423474 0.275935 Ba\n0.025219 0.339230 0.579076 Ba\n0.158199 0.564705 0.016212 Ba\n0.658199 0.435295 0.483788 Ba\n0.443913 0.576526 0.224065 Ba\n0.556087 0.423474 0.775935 Ba\n0.341801 0.564705 0.516212 Ba\n0.841801 0.435295 0.983788 Ba\n0.974781 0.660770 0.420924 Ba\n0.056087 0.576526 0.724065 Ba\n0.608996 0.791587 0.359863 Ba\n0.916065 0.907582 0.123524 Ba\n0.525219 0.660770 0.920924 Ba\n0.318959 0.989749 0.131387 Ba\n0.891004 0.791587 0.859863 Ba\n0.583935 0.907582 0.623524 Ba\n0.181041 0.989749 0.631387 Ba\n0.772442 0.151450 0.121073 Br\n0.067667 0.152363 0.389806 Br\n0.727558 0.151450 0.621073 Br\n0.627177 0.320473 0.299317 Br\n0.432333 0.152363 0.889806 Br\n0.266076 0.382392 0.402798 Br\n0.872823 0.320473 0.799317 Br\n0.766076 0.617608 0.097202 Br\n0.233924 0.382392 0.902798 Br\n0.127177 0.679527 0.200683 Br\n0.733924 0.617608 0.597202 Br\n0.567667 0.847637 0.110194 Br\n0.372823 0.679527 0.700683 Br\n0.272442 0.848550 0.378927 Br\n0.932333 0.847637 0.610194 Br\n0.227558 0.848550 0.878927 Br\n0.102913 0.042244 0.071192 O\n0.338615 0.155429 0.181870 O\n0.397087 0.042244 0.571192 O\n0.161385 0.155429 0.681870 O\n0.022411 0.402388 0.118102 O\n0.392384 0.527594 0.072123 O\n0.892384 0.472406 0.427877 O\n0.477589 0.402388 0.618102 O\n0.522411 0.597612 0.381898 O\n0.107616 0.527594 0.572123 O\n0.607616 0.472406 0.927877 O\n0.977589 0.597612 0.881898 O\n0.838615 0.844571 0.318130 O\n0.602913 0.957756 0.428808 O\n0.661385 0.844571 0.818130 O\n0.897087 0.957756 0.928808 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Br-O",
"density": 4.391862992828546,
"density_atomic": 0.030662911714035748,
"volume": 1826.3105774904725,
"volume_molar": 19.639820302008058,
"formula_full": "Ba24 Br16 O16",
"formula_reduced": "Ba3(BrO)2",
"formula_anonymous": "A2B2C3",
"energy": -304.97044148,
"energy_per_atom": -5.445900740714285,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -285.43444148,
"band_gap": 2.472,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.850000Z",
"spacegroup": 14
},
{
"id": "mp-1194900",
"created_at": "2022-09-04T14:43:18.288851Z",
"structure_string": "K32 Nb4 Sn4 As20\n1.0\n4.759609 15.920823 0.000000\n-4.759609 15.920823 0.000000\n0.000000 1.220861 13.538393\nK Nb Sn As\n32 4 4 20\ndirect\n0.479614 0.815424 0.042670 K\n0.184576 0.520386 0.457330 K\n0.520386 0.184576 0.957330 K\n0.815424 0.479614 0.542670 K\n0.277822 0.191322 0.945365 K\n0.808678 0.722178 0.554635 K\n0.722178 0.808678 0.054635 K\n0.191322 0.277822 0.445365 K\n0.395362 0.731856 0.793189 K\n0.268144 0.604638 0.706811 K\n0.604638 0.268144 0.206811 K\n0.731856 0.395362 0.293189 K\n0.635640 0.715363 0.783378 K\n0.284637 0.364360 0.716622 K\n0.364360 0.284637 0.216622 K\n0.715363 0.635640 0.283378 K\n0.014303 0.063618 0.879943 K\n0.936382 0.985697 0.620057 K\n0.985697 0.936382 0.120057 K\n0.063618 0.014303 0.379943 K\n0.076717 0.153424 0.102522 K\n0.846576 0.923283 0.397478 K\n0.923283 0.846576 0.897478 K\n0.153424 0.076717 0.602522 K\n0.593472 0.365925 0.895177 K\n0.634075 0.406528 0.604823 K\n0.406528 0.634075 0.104823 K\n0.365925 0.593472 0.395177 K\n0.931757 0.620346 0.831523 K\n0.379654 0.068243 0.668477 K\n0.068243 0.379654 0.168477 K\n0.620346 0.931757 0.331523 K\n0.996255 0.316546 0.819437 Nb\n0.683454 0.003745 0.680563 Nb\n0.003745 0.683454 0.180563 Nb\n0.316546 0.996255 0.319437 Nb\n0.714590 0.467027 0.962830 Sn\n0.532973 0.285410 0.537170 Sn\n0.285410 0.532973 0.037170 Sn\n0.467027 0.714590 0.462830 Sn\n0.787446 0.273913 0.076578 As\n0.726087 0.212554 0.423422 As\n0.212554 0.726087 0.923422 As\n0.273913 0.787446 0.576578 As\n0.877906 0.471650 0.973684 As\n0.528350 0.122094 0.526316 As\n0.122094 0.528350 0.026316 As\n0.471650 0.877906 0.473684 As\n0.029400 0.400219 0.685864 As\n0.599781 0.970600 0.814136 As\n0.970600 0.599781 0.314136 As\n0.400219 0.029400 0.185864 As\n0.235623 0.046494 0.852073 As\n0.953506 0.764377 0.647927 As\n0.764377 0.953506 0.147927 As\n0.046494 0.235623 0.352073 As\n0.798302 0.386442 0.766985 As\n0.613558 0.201698 0.733015 As\n0.201698 0.613558 0.233015 As\n0.386442 0.798302 0.266985 As\n",
"nsites": 60,
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"elements": [
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"Nb",
"Sn",
"As"
],
"chemical_system": "As-K-Nb-Sn",
"density": 2.910315581320832,
"density_atomic": 0.029242691771936263,
"volume": 2051.7947002943492,
"volume_molar": 20.593660826324307,
"formula_full": "K32 Nb4 Sn4 As20",
"formula_reduced": "K8NbSnAs5",
"formula_anonymous": "ABC5D8",
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"updated_at": "2021-11-28T01:36:03.770000Z",
"spacegroup": 15
},
{
"id": "mp-755481",
"created_at": "2022-09-04T14:39:31.729720Z",
"structure_string": "Ca2 Cl4 O12\n1.0\n3.787484 5.714094 0.000000\n-3.787484 5.714094 0.000000\n0.000000 4.981044 6.116641\nCa Cl O\n2 4 12\ndirect\n0.837015 0.162985 0.250000 Ca\n0.162985 0.837015 0.750000 Ca\n0.700504 0.694244 0.811567 Cl\n0.694244 0.700504 0.311567 Cl\n0.305756 0.299496 0.688433 Cl\n0.299496 0.305756 0.188433 Cl\n0.813031 0.912946 0.651261 O\n0.444225 0.769469 0.907691 O\n0.784151 0.592171 0.990684 O\n0.912946 0.813031 0.151261 O\n0.769469 0.444225 0.407691 O\n0.592171 0.784151 0.490684 O\n0.407829 0.215849 0.509316 O\n0.230531 0.555775 0.592309 O\n0.087054 0.186969 0.848739 O\n0.215849 0.407829 0.009316 O\n0.555775 0.230531 0.092309 O\n0.186969 0.087054 0.348739 O\n",
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"elements": [
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],
"chemical_system": "Ca-Cl-O",
"density": 2.596373336781994,
"density_atomic": 0.06798785360601237,
"volume": 264.75317347580165,
"volume_molar": 8.857671540710978,
"formula_full": "Ca2 Cl4 O12",
"formula_reduced": "Ca(ClO3)2",
"formula_anonymous": "AB2C6",
"energy": -91.81585098,
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"updated_at": "2021-11-28T01:34:40.544000Z",
"spacegroup": 15
}
]
}