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{
"id": "mp-1181561",
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"structure_string": "K16 Bi8 Br40 O16\n1.0\n9.138723 0.000000 0.000000\n0.000000 13.527863 0.000000\n0.000000 0.000000 19.449943\nK Bi Br O\n16 8 40 16\ndirect\n0.971914 0.385127 0.250000 K\n0.471914 0.114873 0.250000 K\n0.028086 0.614873 0.750000 K\n0.528086 0.885127 0.750000 K\n0.849627 0.662216 0.250000 K\n0.349627 0.837784 0.250000 K\n0.150373 0.337784 0.750000 K\n0.650373 0.162216 0.750000 K\n0.023967 0.285774 0.016710 K\n0.523967 0.214226 0.483290 K\n0.976033 0.714226 0.516710 K\n0.476033 0.785774 0.983290 K\n0.976033 0.714226 0.983290 K\n0.476033 0.785774 0.516710 K\n0.023967 0.285774 0.483290 K\n0.523967 0.214226 0.016710 K\n0.902895 0.003334 0.118051 Bi\n0.402895 0.496666 0.381949 Bi\n0.097105 0.996666 0.618051 Bi\n0.597105 0.503334 0.881949 Bi\n0.097105 0.996666 0.881949 Bi\n0.597105 0.503334 0.618051 Bi\n0.902895 0.003334 0.381949 Bi\n0.402895 0.496666 0.118051 Bi\n0.574007 0.973129 0.090394 Br\n0.074007 0.526871 0.409606 Br\n0.425993 0.026871 0.590394 Br\n0.925993 0.473129 0.909606 Br\n0.425993 0.026871 0.909606 Br\n0.925993 0.473129 0.590394 Br\n0.574007 0.973129 0.409606 Br\n0.074007 0.526871 0.090394 Br\n0.175298 0.057870 0.022258 Br\n0.675298 0.442130 0.477742 Br\n0.824702 0.942130 0.522258 Br\n0.324702 0.557870 0.977742 Br\n0.824702 0.942130 0.977742 Br\n0.324702 0.557870 0.522258 Br\n0.175298 0.057870 0.477742 Br\n0.675298 0.442130 0.022258 Br\n0.741746 0.240506 0.155057 Br\n0.241746 0.259494 0.344943 Br\n0.258254 0.759494 0.655057 Br\n0.758254 0.740506 0.844943 Br\n0.258254 0.759494 0.844943 Br\n0.758254 0.740506 0.655057 Br\n0.741746 0.240506 0.344943 Br\n0.241746 0.259494 0.155057 Br\n0.046287 0.810705 0.134043 Br\n0.546287 0.689295 0.365957 Br\n0.953713 0.189295 0.634043 Br\n0.453713 0.310705 0.865957 Br\n0.953713 0.189295 0.865957 Br\n0.453713 0.310705 0.634043 Br\n0.046287 0.810705 0.365957 Br\n0.546287 0.689295 0.134043 Br\n0.764038 0.954184 0.250000 Br\n0.264038 0.545816 0.250000 Br\n0.235962 0.045816 0.750000 Br\n0.735962 0.454184 0.750000 Br\n0.088435 0.109597 0.250000 Br\n0.588435 0.390403 0.250000 Br\n0.911565 0.890403 0.750000 Br\n0.411565 0.609597 0.750000 Br\n0.945092 0.524698 0.159047 O\n0.445092 0.975302 0.340953 O\n0.054908 0.475302 0.659047 O\n0.554908 0.024698 0.840953 O\n0.054908 0.475302 0.840953 O\n0.554908 0.024698 0.659047 O\n0.945092 0.524698 0.340953 O\n0.445092 0.975302 0.159047 O\n0.658062 0.661926 0.909187 O\n0.158062 0.838074 0.590813 O\n0.341938 0.338074 0.409187 O\n0.841938 0.161926 0.090813 O\n0.341938 0.338074 0.090813 O\n0.841938 0.161926 0.409187 O\n0.658062 0.661926 0.590813 O\n0.158062 0.838074 0.909187 O\n",
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],
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"volume": 2404.5457420111725,
"volume_molar": 18.100641152812408,
"formula_full": "K16 Bi8 Br40 O16",
"formula_reduced": "K2BiBr5O2",
"formula_anonymous": "AB2C2D5",
"energy": -272.98988559000003,
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"updated_at": "2021-11-28T01:34:23.557000Z",
"spacegroup": 62
},
{
"id": "mp-28590",
"created_at": "2022-09-04T14:41:32.616824Z",
"structure_string": "Hg32 As16 I24\n1.0\n13.395670 0.000000 0.000000\n0.000000 13.395670 0.000000\n0.000000 0.000000 13.395670\nHg As I\n32 16 24\ndirect\n0.225035 0.225035 0.225035 Hg\n0.274965 0.774965 0.725035 Hg\n0.725035 0.274965 0.774965 Hg\n0.774965 0.725035 0.274965 Hg\n0.774965 0.774965 0.774965 Hg\n0.725035 0.225035 0.274965 Hg\n0.274965 0.725035 0.225035 Hg\n0.225035 0.274965 0.725035 Hg\n0.039348 0.012624 0.262576 Hg\n0.262576 0.039348 0.012624 Hg\n0.012624 0.262576 0.039348 Hg\n0.487376 0.737424 0.539348 Hg\n0.762576 0.460652 0.987376 Hg\n0.987376 0.762576 0.460652 Hg\n0.237424 0.960652 0.512624 Hg\n0.737424 0.539348 0.487376 Hg\n0.512624 0.237424 0.960652 Hg\n0.539348 0.487376 0.737424 Hg\n0.960652 0.512624 0.237424 Hg\n0.460652 0.987376 0.762576 Hg\n0.960652 0.987376 0.737424 Hg\n0.737424 0.960652 0.987376 Hg\n0.987376 0.737424 0.960652 Hg\n0.512624 0.262576 0.460652 Hg\n0.237424 0.539348 0.012624 Hg\n0.012624 0.237424 0.539348 Hg\n0.762576 0.039348 0.487376 Hg\n0.262576 0.460652 0.512624 Hg\n0.487376 0.762576 0.039348 Hg\n0.460652 0.512624 0.262576 Hg\n0.039348 0.487376 0.762576 Hg\n0.539348 0.012624 0.237424 Hg\n0.113455 0.113455 0.113455 As\n0.386545 0.886545 0.613455 As\n0.613455 0.386545 0.886545 As\n0.886545 0.613455 0.386545 As\n0.886545 0.886545 0.886545 As\n0.613455 0.113455 0.386545 As\n0.386545 0.613455 0.113455 As\n0.113455 0.386545 0.613455 As\n0.446878 0.446878 0.446878 As\n0.053122 0.553122 0.946878 As\n0.946878 0.053122 0.553122 As\n0.553122 0.946878 0.053122 As\n0.553122 0.553122 0.553122 As\n0.946878 0.446878 0.053122 As\n0.053122 0.946878 0.446878 As\n0.446878 0.053122 0.946878 As\n0.186409 0.441748 0.259464 I\n0.259464 0.186409 0.441748 I\n0.441748 0.259464 0.186409 I\n0.058252 0.740536 0.686409 I\n0.759464 0.313591 0.558252 I\n0.558252 0.759464 0.313591 I\n0.240536 0.813591 0.941748 I\n0.740536 0.686409 0.058252 I\n0.941748 0.240536 0.813591 I\n0.686409 0.058252 0.740536 I\n0.813591 0.941748 0.240536 I\n0.313591 0.558252 0.759464 I\n0.813591 0.558252 0.740536 I\n0.740536 0.813591 0.558252 I\n0.558252 0.740536 0.813591 I\n0.941748 0.259464 0.313591 I\n0.240536 0.686409 0.441748 I\n0.441748 0.240536 0.686409 I\n0.759464 0.186409 0.058252 I\n0.259464 0.313591 0.941748 I\n0.058252 0.759464 0.186409 I\n0.313591 0.941748 0.259464 I\n0.186409 0.058252 0.759464 I\n0.686409 0.441748 0.240536 I\n",
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"density": 7.366288834471048,
"density_atomic": 0.029952920633045478,
"volume": 2403.7722692245975,
"volume_molar": 20.105354111465473,
"formula_full": "Hg32 As16 I24",
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"energy": -141.87417455,
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"updated_at": "2021-11-28T01:35:20.486000Z",
"spacegroup": 205
},
{
"id": "mp-684007",
"created_at": "2022-09-04T14:46:18.780497Z",
"structure_string": "Ba38 In18 N18\n1.0\n-8.059687 0.000000 0.000000\n-0.007409 -10.278595 0.000000\n3.997550 3.541405 29.013486\nBa In N\n38 18 18\ndirect\n0.942730 0.127480 0.882987 Ba\n0.289982 0.189373 0.127469 Ba\n0.753347 0.996111 0.504666 Ba\n0.785974 0.360929 0.574657 Ba\n0.862172 0.306483 0.717558 Ba\n0.953197 0.946521 0.380970 Ba\n0.057341 0.871550 0.117347 Ba\n0.338724 0.959589 0.234495 Ba\n0.212835 0.639017 0.425139 Ba\n0.048153 0.053826 0.618902 Ba\n0.986998 0.321884 0.463690 Ba\n0.710434 0.810251 0.872236 Ba\n0.661415 0.040623 0.765426 Ba\n0.828140 0.796543 0.656852 Ba\n0.428702 0.944093 0.380617 Ba\n0.163098 0.809163 0.872282 Ba\n0.228590 0.999113 0.000040 Ba\n0.680234 0.418356 0.837147 Ba\n0.572379 0.055051 0.619322 Ba\n0.837934 0.190329 0.127755 Ba\n0.771114 0.999777 0.000051 Ba\n0.322625 0.580834 0.162672 Ba\n0.885253 0.671985 0.770596 Ba\n0.106666 0.037572 0.764920 Ba\n0.842108 0.581239 0.162621 Ba\n0.024086 0.373080 0.048019 Ba\n0.714748 0.650397 0.426382 Ba\n0.524264 0.678944 0.535798 Ba\n0.012141 0.676788 0.535939 Ba\n0.286175 0.349735 0.573105 Ba\n0.174395 0.202939 0.342898 Ba\n0.160035 0.417625 0.837397 Ba\n0.476134 0.323527 0.463730 Ba\n0.115943 0.327434 0.229219 Ba\n0.248939 0.004174 0.495243 Ba\n0.975638 0.626195 0.951743 Ba\n0.892726 0.962104 0.235157 Ba\n0.139787 0.693345 0.282273 Ba\n0.641767 0.651177 0.277265 In\n0.332003 0.666475 0.044537 In\n0.666102 0.220145 0.332116 In\n0.336205 0.779870 0.667438 In\n0.287203 0.332001 0.955474 In\n0.711842 0.665371 0.044300 In\n0.541300 0.535681 0.674239 In\n0.667731 0.334083 0.954999 In\n0.134268 0.537255 0.674104 In\n0.868365 0.461756 0.325462 In\n0.619129 0.339302 0.235678 In\n0.381852 0.661226 0.763974 In\n0.474268 0.596313 0.951929 In\n0.460313 0.464255 0.325472 In\n0.361860 0.349597 0.723202 In\n0.446117 0.130405 0.890579 In\n0.555052 0.866689 0.110187 In\n0.523156 0.401861 0.047549 In\n0.092420 0.089571 0.186149 N\n0.473702 0.808895 0.453855 N\n0.903279 0.253923 0.804269 N\n0.073255 0.397628 0.144357 N\n0.018060 0.190980 0.545916 N\n0.526743 0.189927 0.546100 N\n0.751380 0.513482 0.506302 N\n0.028986 0.108303 0.058726 N\n0.982602 0.809159 0.454597 N\n0.152134 0.943202 0.307246 N\n0.907098 0.909890 0.813822 N\n0.245014 0.485317 0.493004 N\n0.848499 0.056561 0.692465 N\n0.928979 0.601417 0.855403 N\n0.098834 0.744815 0.195546 N\n0.970686 0.891878 0.941068 N\n0.209728 0.116346 0.419372 N\n0.790274 0.881983 0.580249 N\n",
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"formula_full": "Ba38 In18 N18",
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},
{
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{
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"formula_full": "Hg24 Bi4 Sb16 Br28",
"formula_reduced": "Hg6BiSb4Br7",
"formula_anonymous": "AB4C6D7",
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"updated_at": "2021-11-28T01:34:49.446000Z",
"spacegroup": 205
},
{
"id": "mp-581217",
"created_at": "2022-09-04T14:39:49.026365Z",
"structure_string": "Cs16 Nb32 O88\n1.0\n7.606033 0.000000 0.000000\n0.000000 10.701632 0.000000\n0.000000 0.000000 29.483378\nCs Nb O\n16 32 88\ndirect\n0.247543 0.355065 0.576174 Cs\n0.742024 0.876860 0.692816 Cs\n0.257976 0.376860 0.192816 Cs\n0.257976 0.123140 0.307184 Cs\n0.747543 0.644935 0.576174 Cs\n0.742024 0.623140 0.807184 Cs\n0.242024 0.376860 0.807184 Cs\n0.247543 0.144935 0.923826 Cs\n0.747543 0.855065 0.923826 Cs\n0.242024 0.123140 0.692816 Cs\n0.752457 0.855065 0.076174 Cs\n0.752457 0.644935 0.423826 Cs\n0.757976 0.623140 0.192816 Cs\n0.252457 0.144935 0.076174 Cs\n0.252457 0.355065 0.423826 Cs\n0.757976 0.876860 0.307184 Cs\n0.482818 0.010726 0.811662 Nb\n0.257253 0.750000 0.750000 Nb\n0.246314 0.739457 0.375033 Nb\n0.250000 0.730234 0.000000 Nb\n0.982818 0.989274 0.811662 Nb\n0.742747 0.250000 0.250000 Nb\n0.253686 0.760543 0.875033 Nb\n0.517182 0.510726 0.311662 Nb\n0.517182 0.989274 0.188338 Nb\n0.982818 0.510726 0.688338 Nb\n0.482818 0.489274 0.688338 Nb\n0.499013 0.002115 0.561571 Nb\n0.017182 0.010726 0.188338 Nb\n0.750000 0.230234 0.500000 Nb\n0.017182 0.489274 0.311662 Nb\n0.753686 0.260543 0.624967 Nb\n0.250000 0.769766 0.500000 Nb\n0.000987 0.497885 0.061571 Nb\n0.500987 0.502115 0.061571 Nb\n0.246314 0.760543 0.124967 Nb\n0.253686 0.739457 0.624967 Nb\n0.757253 0.250000 0.750000 Nb\n0.753686 0.239457 0.875033 Nb\n0.746314 0.239457 0.124967 Nb\n0.000987 0.002115 0.438429 Nb\n0.999013 0.502115 0.938429 Nb\n0.746314 0.260543 0.375033 Nb\n0.750000 0.269766 0.000000 Nb\n0.499013 0.497885 0.938429 Nb\n0.242747 0.750000 0.250000 Nb\n0.999013 0.997885 0.561571 Nb\n0.500987 0.997885 0.438429 Nb\n0.935581 0.376808 0.363002 O\n0.952428 0.124565 0.499845 O\n0.565228 0.375702 0.733948 O\n0.435249 0.623601 0.636942 O\n0.065228 0.624298 0.733948 O\n0.935249 0.123601 0.863058 O\n0.952428 0.375435 0.000155 O\n0.434912 0.627348 0.733013 O\n0.250409 0.450828 0.053545 O\n0.047572 0.875435 0.500155 O\n0.247740 0.813693 0.315873 O\n0.564751 0.376399 0.363058 O\n0.750409 0.549172 0.053545 O\n0.438213 0.632772 0.100746 O\n0.938213 0.367228 0.100746 O\n0.547572 0.375435 0.999845 O\n0.564419 0.123192 0.863002 O\n0.749591 0.950828 0.553545 O\n0.565088 0.127348 0.233013 O\n0.249591 0.049172 0.553545 O\n0.565088 0.372652 0.266987 O\n0.564751 0.123601 0.136942 O\n0.935581 0.123192 0.136998 O\n0.434912 0.872652 0.766987 O\n0.747953 0.937238 0.814323 O\n0.747740 0.313693 0.184127 O\n0.752047 0.562762 0.314323 O\n0.547572 0.124565 0.500155 O\n0.934912 0.127348 0.766987 O\n0.752260 0.186307 0.684127 O\n0.564419 0.376808 0.636998 O\n0.565228 0.124298 0.766052 O\n0.934912 0.372652 0.733013 O\n0.938213 0.132772 0.399254 O\n0.561787 0.132772 0.600746 O\n0.748858 0.171983 0.051879 O\n0.248858 0.828017 0.051879 O\n0.061787 0.632772 0.899254 O\n0.934772 0.124298 0.233948 O\n0.937554 0.132821 0.600607 O\n0.438213 0.867228 0.399254 O\n0.247953 0.062762 0.814323 O\n0.252047 0.437238 0.314323 O\n0.047572 0.624565 0.999845 O\n0.064751 0.623601 0.363058 O\n0.434772 0.875702 0.233948 O\n0.562446 0.367179 0.100607 O\n0.062446 0.867179 0.399393 O\n0.250409 0.049172 0.446455 O\n0.247740 0.686307 0.184127 O\n0.752260 0.313693 0.815873 O\n0.437554 0.867179 0.600607 O\n0.252260 0.813693 0.684127 O\n0.749591 0.549172 0.946455 O\n0.937554 0.367179 0.899393 O\n0.561787 0.367228 0.899254 O\n0.249591 0.450828 0.946455 O\n0.065228 0.875702 0.766052 O\n0.747953 0.562762 0.685677 O\n0.251142 0.671983 0.551879 O\n0.934772 0.375702 0.266052 O\n0.750409 0.950828 0.446455 O\n0.065088 0.627348 0.266987 O\n0.748858 0.328017 0.448121 O\n0.252260 0.686307 0.815873 O\n0.935249 0.376399 0.636942 O\n0.751142 0.328017 0.551879 O\n0.064751 0.876399 0.136942 O\n0.434772 0.624298 0.266052 O\n0.247953 0.437238 0.685677 O\n0.437554 0.632821 0.899393 O\n0.752047 0.937238 0.185677 O\n0.435581 0.623192 0.363002 O\n0.751142 0.171983 0.948121 O\n0.252047 0.062762 0.185677 O\n0.062446 0.632821 0.100607 O\n0.452428 0.624565 0.000155 O\n0.064419 0.876808 0.863002 O\n0.064419 0.623192 0.636998 O\n0.452428 0.875435 0.499845 O\n0.251142 0.828017 0.948121 O\n0.435581 0.876808 0.136998 O\n0.248858 0.671983 0.448121 O\n0.061787 0.867228 0.600746 O\n0.435249 0.876399 0.863058 O\n0.747740 0.186307 0.315873 O\n0.065088 0.872652 0.233013 O\n0.562446 0.132821 0.399393 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Cs",
"Nb",
"O"
],
"chemical_system": "Cs-Nb-O",
"density": 4.502707310167929,
"density_atomic": 0.05667003095550992,
"volume": 2399.8575209314754,
"volume_molar": 10.626676319848523,
"formula_full": "Cs16 Nb32 O88",
"formula_reduced": "Cs2Nb4O11",
"formula_anonymous": "A2B4C11",
"energy": -1175.18361426,
"energy_per_atom": -8.641055987205883,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1114.72761426,
"band_gap": 2.9082,
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"updated_at": "2021-11-28T01:34:29.217000Z",
"spacegroup": 52
}
]
}