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{
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{
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"structure_string": "Li6 Mn8 B8 O24\n1.0\n6.192971 0.000000 0.000000\n1.449946 7.721347 0.000000\n0.383560 0.405263 10.539302\nLi Mn B O\n6 8 8 24\ndirect\n0.869844 0.811197 0.283292 Li\n0.624004 0.690510 0.461845 Li\n0.359175 0.298753 0.041928 Li\n0.640825 0.701247 0.958072 Li\n0.375996 0.309490 0.538155 Li\n0.130156 0.188803 0.716708 Li\n0.408252 0.837085 0.208034 Mn\n0.081767 0.681926 0.031211 Mn\n0.926995 0.322410 0.451262 Mn\n0.437547 0.810534 0.708984 Mn\n0.562453 0.189466 0.291016 Mn\n0.073005 0.677590 0.548738 Mn\n0.918233 0.318074 0.968789 Mn\n0.591748 0.162915 0.791966 Mn\n0.742751 0.501827 0.209875 B\n0.279265 0.002385 0.467646 B\n0.762757 0.487425 0.711886 B\n0.268089 0.989219 0.955778 B\n0.731911 0.010781 0.044222 B\n0.237243 0.512575 0.288114 B\n0.720735 0.997615 0.532354 B\n0.257249 0.498173 0.790125 B\n0.691275 0.989501 0.174827 O\n0.832908 0.865479 0.462670 O\n0.347501 0.826529 0.013661 O\n0.798206 0.525823 0.083088 O\n0.650363 0.968686 0.657987 O\n0.658285 0.639307 0.284517 O\n0.830432 0.876237 0.973393 O\n0.790855 0.333436 0.268253 O\n0.337351 0.833495 0.519990 O\n0.802326 0.520106 0.582701 O\n0.156912 0.675748 0.232178 O\n0.650838 0.616444 0.786452 O\n0.349162 0.383556 0.213548 O\n0.843088 0.324252 0.767822 O\n0.197674 0.479894 0.417299 O\n0.662649 0.166505 0.480010 O\n0.209145 0.666564 0.731747 O\n0.169568 0.123763 0.026607 O\n0.341715 0.360693 0.715483 O\n0.349637 0.031314 0.342013 O\n0.201794 0.474177 0.916912 O\n0.652499 0.173471 0.986339 O\n0.167092 0.134521 0.537330 O\n0.308725 0.010499 0.825173 O\n",
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{
"id": "mp-1226154",
"created_at": "2022-09-04T14:44:20.259960Z",
"structure_string": "Fe8 Cu3 Te12 Cl10 O32\n1.0\n5.117305 0.000000 0.000000\n0.000000 10.215512 0.000000\n0.000000 0.000000 21.166453\nFe Cu Te Cl O\n8 3 12 10 32\ndirect\n0.247625 0.328875 0.271506 Fe\n0.247625 0.328875 0.728494 Fe\n0.247625 0.671125 0.271506 Fe\n0.247625 0.671125 0.728494 Fe\n0.757175 0.175285 0.227805 Fe\n0.757175 0.175285 0.772195 Fe\n0.757175 0.824715 0.227805 Fe\n0.757175 0.824715 0.772195 Fe\n0.069030 0.000000 0.500000 Cu\n0.907852 0.500000 0.000000 Cu\n0.555831 0.000000 0.500000 Cu\n0.296258 0.000000 0.311520 Te\n0.296258 0.000000 0.688480 Te\n0.702554 0.500000 0.184981 Te\n0.702554 0.500000 0.815019 Te\n0.747950 0.326403 0.387190 Te\n0.747950 0.326403 0.612810 Te\n0.747950 0.673597 0.387190 Te\n0.747950 0.673597 0.612810 Te\n0.250475 0.174199 0.110915 Te\n0.250475 0.174199 0.889085 Te\n0.250475 0.825801 0.110915 Te\n0.250475 0.825801 0.889085 Te\n0.916054 0.500000 0.500000 Cl\n0.085129 0.000000 0.000000 Cl\n0.316417 0.810066 0.500000 Cl\n0.316417 0.189934 0.500000 Cl\n0.723515 0.698274 0.000000 Cl\n0.723515 0.301726 0.000000 Cl\n0.825230 0.000000 0.407161 Cl\n0.825230 0.000000 0.592839 Cl\n0.151992 0.500000 0.094162 Cl\n0.151992 0.500000 0.905838 Cl\n0.580180 0.243734 0.313532 O\n0.580180 0.243734 0.686468 O\n0.580180 0.756266 0.313532 O\n0.580180 0.756266 0.686468 O\n0.428472 0.248586 0.185057 O\n0.428472 0.248586 0.814943 O\n0.428472 0.751414 0.185057 O\n0.428472 0.751414 0.814943 O\n0.604919 0.500000 0.366610 O\n0.604919 0.500000 0.633390 O\n0.392538 0.000000 0.130363 O\n0.392538 0.000000 0.869637 O\n0.589118 0.000000 0.251391 O\n0.589118 0.000000 0.748609 O\n0.410991 0.500000 0.246107 O\n0.410991 0.500000 0.753893 O\n0.095210 0.135125 0.273133 O\n0.095210 0.135125 0.726867 O\n0.095210 0.864875 0.273133 O\n0.095210 0.864875 0.726867 O\n0.894320 0.363947 0.225985 O\n0.894320 0.363947 0.774015 O\n0.894320 0.636053 0.225985 O\n0.894320 0.636053 0.774015 O\n0.084061 0.349168 0.356213 O\n0.084061 0.349168 0.643787 O\n0.084061 0.650832 0.356213 O\n0.084061 0.650832 0.643787 O\n0.918791 0.147707 0.145636 O\n0.918791 0.147707 0.854364 O\n0.918791 0.852293 0.145636 O\n0.918791 0.852293 0.854364 O\n",
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"volume": 1106.4951821622544,
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"formula_full": "Fe8 Cu3 Te12 Cl10 O32",
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},
{
"id": "mp-1213616",
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"structure_string": "K8 P8 H12 W2 O28\n1.0\n0.000000 -7.317066 0.000000\n8.149327 -3.658533 -5.519138\n7.130690 -3.658533 9.841377\nK P H W O\n8 8 12 2 28\ndirect\n0.753609 0.526329 0.453505 K\n0.246391 0.473671 0.546495 K\n0.733443 0.973671 0.046495 K\n0.266557 0.026329 0.953505 K\n0.719775 0.064688 0.399417 K\n0.280225 0.935312 0.600583 K\n0.183880 0.435312 0.100583 K\n0.816120 0.564688 0.899417 K\n0.822189 0.257246 0.089651 P\n0.177811 0.742754 0.910349 P\n0.169087 0.242754 0.410349 P\n0.830913 0.757246 0.589651 P\n0.588721 0.512235 0.206600 P\n0.411279 0.487765 0.793400 P\n0.307556 0.987765 0.293400 P\n0.692444 0.012235 0.706600 P\n0.307337 0.485367 0.317703 H\n0.692663 0.514633 0.682297 H\n0.110407 0.014633 0.182297 H\n0.889593 0.985367 0.817703 H\n0.081648 0.619888 0.230401 H\n0.918352 0.380112 0.769599 H\n0.931937 0.880112 0.269599 H\n0.068063 0.119888 0.730401 H\n0.380676 0.675844 0.028870 H\n0.619324 0.324156 0.971130 H\n0.085391 0.824156 0.471130 H\n0.914609 0.175844 0.528870 H\n0.836451 0.750000 0.250000 W\n0.163549 0.250000 0.750000 W\n0.902728 0.112490 0.132373 O\n0.097272 0.887510 0.867627 O\n0.147592 0.387510 0.367627 O\n0.852408 0.612490 0.632373 O\n0.688529 0.822240 0.518158 O\n0.311471 0.177760 0.481842 O\n0.028926 0.677760 0.981842 O\n0.971074 0.322240 0.018158 O\n0.693962 0.346281 0.199737 O\n0.306038 0.653719 0.800263 O\n0.239980 0.153719 0.300263 O\n0.760020 0.846281 0.699737 O\n0.654728 0.255200 0.031579 O\n0.345272 0.744800 0.968421 O\n0.941508 0.244800 0.468421 O\n0.058492 0.755200 0.531579 O\n0.535462 0.930704 0.270309 O\n0.464538 0.069296 0.729691 O\n0.736475 0.569296 0.229691 O\n0.263525 0.430704 0.770309 O\n0.509869 0.563432 0.106652 O\n0.490131 0.436568 0.893348 O\n0.179952 0.936568 0.393348 O\n0.820048 0.063432 0.606652 O\n0.417989 0.520578 0.319717 O\n0.582011 0.479422 0.680283 O\n0.258284 0.979422 0.180283 O\n0.741716 0.020578 0.819717 O\n",
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{
"id": "mp-622521",
"created_at": "2022-09-04T14:46:11.668931Z",
"structure_string": "Ba2 Nd4 Mo8 O32\n1.0\n6.483623 2.720519 0.000000\n-6.483623 2.720519 0.000000\n0.000000 0.455102 19.715536\nBa Nd Mo O\n2 4 8 32\ndirect\n0.031909 0.968091 0.250000 Ba\n0.968091 0.031909 0.750000 Ba\n0.849807 0.145768 0.966441 Nd\n0.145768 0.849807 0.466441 Nd\n0.854232 0.150193 0.533559 Nd\n0.150193 0.854232 0.033559 Nd\n0.451753 0.566913 0.408049 Mo\n0.743927 0.264569 0.151118 Mo\n0.566913 0.451753 0.908049 Mo\n0.256073 0.735431 0.848882 Mo\n0.433087 0.548247 0.091951 Mo\n0.548247 0.433087 0.591951 Mo\n0.735431 0.256073 0.348882 Mo\n0.264569 0.743927 0.651118 Mo\n0.183731 0.522580 0.047160 O\n0.913680 0.398802 0.431139 O\n0.262414 0.982871 0.675675 O\n0.463641 0.299759 0.829527 O\n0.767871 0.734747 0.536308 O\n0.314221 0.225338 0.104187 O\n0.685779 0.774662 0.895813 O\n0.737586 0.017129 0.324325 O\n0.522580 0.183731 0.547160 O\n0.904682 0.514610 0.287641 O\n0.514610 0.904682 0.787641 O\n0.536359 0.700241 0.170473 O\n0.232129 0.265253 0.463692 O\n0.398802 0.913680 0.931139 O\n0.086320 0.601198 0.568861 O\n0.093627 0.390763 0.863245 O\n0.816269 0.477420 0.952840 O\n0.700241 0.536359 0.670473 O\n0.225338 0.314221 0.604187 O\n0.982871 0.262414 0.175675 O\n0.265253 0.232129 0.963692 O\n0.299759 0.463641 0.329527 O\n0.734747 0.767871 0.036308 O\n0.485390 0.095318 0.212359 O\n0.601198 0.086320 0.068861 O\n0.095318 0.485390 0.712359 O\n0.477420 0.816269 0.452840 O\n0.906373 0.609237 0.136755 O\n0.390763 0.093627 0.363245 O\n0.774662 0.685779 0.395813 O\n0.609237 0.906373 0.636755 O\n0.017129 0.737586 0.824325 O\n",
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{
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"structure_string": "La21 Mn8 Bi7 C12\n1.0\n0.000000 8.282944 8.282944\n8.282944 0.000000 8.282944\n8.282944 8.282944 0.000000\nLa Mn Bi C\n21 8 7 12\ndirect\n0.000000 0.000000 0.343098 La\n0.656902 0.000000 0.343098 La\n0.000000 0.656902 0.343098 La\n0.656902 0.343098 0.000000 La\n0.000000 0.343098 0.000000 La\n0.000000 0.343098 0.656902 La\n0.343098 0.656902 0.000000 La\n0.343098 0.000000 0.656902 La\n0.343098 0.000000 0.000000 La\n0.000000 0.000000 0.656902 La\n0.000000 0.656902 0.000000 La\n0.656902 0.000000 0.000000 La\n0.636571 0.636571 0.090288 La\n0.636571 0.090288 0.636571 La\n0.090288 0.636571 0.636571 La\n0.636571 0.636571 0.636571 La\n0.363429 0.363429 0.909712 La\n0.363429 0.909712 0.363429 La\n0.909712 0.363429 0.363429 La\n0.363429 0.363429 0.363429 La\n0.500000 0.500000 0.500000 La\n0.801383 0.801383 0.595850 Mn\n0.801383 0.595850 0.801383 Mn\n0.595850 0.801383 0.801383 Mn\n0.801383 0.801383 0.801383 Mn\n0.198617 0.198617 0.404150 Mn\n0.198617 0.404150 0.198617 Mn\n0.404150 0.198617 0.198617 Mn\n0.198617 0.198617 0.198617 Mn\n0.709142 0.709142 0.290858 Bi\n0.290858 0.709142 0.290858 Bi\n0.709142 0.290858 0.290858 Bi\n0.290858 0.290858 0.709142 Bi\n0.709142 0.290858 0.709142 Bi\n0.290858 0.709142 0.709142 Bi\n0.000000 0.000000 0.000000 Bi\n0.892747 0.892747 0.607253 C\n0.607253 0.892747 0.607253 C\n0.892747 0.607253 0.607253 C\n0.607253 0.607253 0.892747 C\n0.892747 0.607253 0.892747 C\n0.607253 0.892747 0.892747 C\n0.107253 0.107253 0.392747 C\n0.392747 0.107253 0.392747 C\n0.107253 0.392747 0.392747 C\n0.392747 0.392747 0.107253 C\n0.107253 0.392747 0.107253 C\n0.392747 0.107253 0.107253 C\n",
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"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.65927225,
"energy_per_atom": -8.057810266304347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.82727225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.584000Z",
"spacegroup": 2
}
]
}