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{
"id": "mp-1196049",
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{
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"structure_string": "K9 Na3 B36 O60\n1.0\n6.708298 0.000000 0.000000\n0.012015 9.283163 0.000000\n0.081408 1.427513 20.955532\nK Na B O\n9 3 36 60\ndirect\n0.305028 0.777465 0.534636 K\n0.804937 0.222631 0.965431 K\n0.695181 0.222546 0.465540 K\n0.194941 0.777446 0.034443 K\n0.315107 0.590238 0.381554 K\n0.815095 0.409603 0.118281 K\n0.684911 0.409452 0.618492 K\n0.184884 0.590448 0.881561 K\n0.981056 0.930406 0.257358 K\n0.491453 0.067779 0.245771 Na\n0.007525 0.066828 0.745863 Na\n0.507588 0.933069 0.754149 Na\n0.701147 0.992052 0.622645 B\n0.201265 0.007992 0.877413 B\n0.300928 0.010399 0.377976 B\n0.796213 0.992682 0.120848 B\n0.995226 0.850181 0.414275 B\n0.494093 0.151314 0.086007 B\n0.005157 0.150542 0.586363 B\n0.505061 0.849370 0.913679 B\n0.967783 0.581723 0.278410 B\n0.468429 0.412641 0.221515 B\n0.033599 0.414387 0.721898 B\n0.533349 0.585714 0.778169 B\n0.758332 0.753021 0.576136 B\n0.258107 0.247019 0.923950 B\n0.242001 0.247749 0.424742 B\n0.741154 0.752342 0.075692 B\n0.782411 0.349485 0.284365 B\n0.286040 0.647015 0.215883 B\n0.216753 0.649719 0.715826 B\n0.716714 0.350127 0.784215 B\n0.642059 0.889869 0.392841 B\n0.141345 0.110753 0.106746 B\n0.357903 0.110209 0.607958 B\n0.857983 0.889825 0.892068 B\n0.750275 0.674893 0.465313 B\n0.250517 0.325463 0.034588 B\n0.250091 0.325009 0.535017 B\n0.749692 0.675170 0.965039 B\n0.927690 0.803974 0.674443 B\n0.427806 0.195917 0.825461 B\n0.075154 0.199666 0.326461 B\n0.568998 0.804166 0.173480 B\n0.783501 0.510653 0.374993 B\n0.285061 0.488742 0.124920 B\n0.215957 0.489340 0.625094 B\n0.715567 0.510896 0.874839 B\n0.596080 0.773609 0.433383 O\n0.096548 0.227176 0.066331 O\n0.403767 0.225766 0.566876 O\n0.903596 0.774284 0.933071 O\n0.732544 0.534328 0.436704 O\n0.233141 0.466052 0.063371 O\n0.267557 0.465791 0.563448 O\n0.767402 0.534527 0.936327 O\n0.191185 0.879847 0.401744 O\n0.691103 0.123130 0.096601 O\n0.808414 0.121636 0.597652 O\n0.308396 0.878233 0.902315 O\n0.915277 0.219766 0.287638 O\n0.411354 0.780279 0.213201 O\n0.087072 0.781108 0.713183 O\n0.587779 0.218754 0.786642 O\n0.685189 0.890618 0.570962 O\n0.184715 0.109433 0.929125 O\n0.315402 0.110009 0.430210 O\n0.813175 0.890054 0.069862 O\n0.719861 0.387843 0.348798 O\n0.222833 0.611597 0.151293 O\n0.279151 0.612086 0.651285 O\n0.778391 0.387761 0.848635 O\n0.952766 0.738092 0.457769 O\n0.451956 0.261998 0.041873 O\n0.048080 0.261541 0.542285 O\n0.547642 0.738693 0.957864 O\n0.882293 0.708884 0.627200 O\n0.382069 0.291054 0.872638 O\n0.116549 0.293611 0.374285 O\n0.618052 0.707589 0.127141 O\n0.805167 0.923516 0.680601 O\n0.305621 0.076511 0.819347 O\n0.204414 0.084308 0.320639 O\n0.685998 0.925928 0.178016 O\n0.896442 0.613201 0.338971 O\n0.397580 0.385010 0.160677 O\n0.103070 0.386152 0.660822 O\n0.602588 0.614066 0.839114 O\n0.842597 0.932384 0.384026 O\n0.342158 0.069752 0.117328 O\n0.156843 0.069052 0.617639 O\n0.657051 0.930891 0.882331 O\n0.895090 0.467624 0.248667 O\n0.402993 0.529605 0.250653 O\n0.102430 0.530681 0.751091 O\n0.602634 0.469203 0.748978 O\n0.606827 0.313990 0.245816 O\n0.111915 0.674857 0.255397 O\n0.393480 0.683442 0.754223 O\n0.894012 0.316384 0.745783 O\n0.504515 0.971276 0.358158 O\n0.001037 0.028307 0.139454 O\n0.496451 0.028706 0.642301 O\n0.997066 0.971549 0.857791 O\n0.709426 0.651762 0.534064 O\n0.209813 0.348687 0.965912 O\n0.291803 0.349052 0.466480 O\n0.790572 0.651024 0.033667 O\n",
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{
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"structure_string": "Cs6 Sm14 Te24\n1.0\n4.529206 0.000000 0.000000\n0.000000 13.965725 0.000000\n0.000000 0.000000 28.663738\nCs Sm Te\n6 14 24\ndirect\n0.500000 0.032366 0.369439 Cs\n0.500000 0.460710 0.633526 Cs\n0.000000 0.539290 0.133526 Cs\n0.000000 0.967634 0.869439 Cs\n0.500000 0.310781 0.028890 Cs\n0.000000 0.689219 0.528890 Cs\n0.500000 0.669752 0.318063 Sm\n0.500000 0.831837 0.682662 Sm\n0.000000 0.168163 0.182662 Sm\n0.000000 0.330248 0.818063 Sm\n0.500000 0.339204 0.287517 Sm\n0.500000 0.161145 0.712589 Sm\n0.000000 0.838855 0.212589 Sm\n0.000000 0.660796 0.787517 Sm\n0.500000 0.250145 0.500174 Sm\n0.000000 0.749855 0.000174 Sm\n0.500000 0.534520 0.915033 Sm\n0.500000 0.965523 0.083741 Sm\n0.000000 0.034477 0.583741 Sm\n0.000000 0.465480 0.415033 Sm\n0.500000 0.620817 0.424200 Te\n0.500000 0.880091 0.576278 Te\n0.000000 0.119909 0.076278 Te\n0.000000 0.379183 0.924200 Te\n0.500000 0.321910 0.176773 Te\n0.500000 0.178704 0.821669 Te\n0.000000 0.821296 0.321669 Te\n0.000000 0.678090 0.676773 Te\n0.500000 0.593532 0.019671 Te\n0.500000 0.902494 0.980864 Te\n0.000000 0.097506 0.480864 Te\n0.000000 0.406468 0.519671 Te\n0.500000 0.312117 0.395725 Te\n0.500000 0.186664 0.604211 Te\n0.000000 0.813336 0.104211 Te\n0.000000 0.687883 0.895725 Te\n0.500000 0.497327 0.802179 Te\n0.500000 0.002407 0.197511 Te\n0.000000 0.997593 0.697511 Te\n0.000000 0.502673 0.302179 Te\n0.500000 0.688909 0.210355 Te\n0.500000 0.810721 0.789929 Te\n0.000000 0.189279 0.289929 Te\n0.000000 0.311091 0.710355 Te\n",
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{
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"structure_string": "Sn1 H5 C1 I3 N2\n1.0\n4.365651 -4.567398 0.000000\n4.365651 4.567398 0.000000\n0.000000 0.000000 6.554927\nSn H C I N\n1 5 1 3 2\ndirect\n0.617903 0.382097 0.500000 Sn\n0.264865 0.735135 0.192304 H\n0.264865 0.735135 0.807696 H\n0.092051 0.907949 0.305973 H\n0.092051 0.907949 0.694027 H\n0.967066 0.032934 0.000000 H\n0.086734 0.913266 0.000000 C\n0.630827 0.871311 0.500000 I\n0.128689 0.369173 0.500000 I\n0.621330 0.378670 0.000000 I\n0.153410 0.846590 0.176835 N\n0.153410 0.846590 0.823165 N\n",
"nsites": 12,
"nelements": 5,
"elements": [
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"I",
"N"
],
"chemical_system": "C-H-I-N-Sn",
"density": 3.458764981730909,
"density_atomic": 0.04590558426437339,
"volume": 261.40610542916045,
"volume_molar": 13.118536353481703,
"formula_full": "Sn1 H5 C1 I3 N2",
"formula_reduced": "SnH5CI3N2",
"formula_anonymous": "ABC2D3E5",
"energy": -57.44867947,
"energy_per_atom": -4.7873899558333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.58967947,
"band_gap": 0.5880000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.022000Z",
"spacegroup": 38
},
{
"id": "mp-1034985",
"created_at": "2022-09-04T14:39:11.106583Z",
"structure_string": "Rb1 Mg14 Co1 O16\n1.0\n8.746702 0.000000 0.000000\n0.000000 8.746702 0.000000\n0.000000 0.000000 4.311036\nRb Mg Co O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.247783 0.500000 Mg\n0.000000 0.752217 0.500000 Mg\n0.500000 0.236267 0.500000 Mg\n0.500000 0.763733 0.500000 Mg\n0.247783 0.000000 0.500000 Mg\n0.236267 0.500000 0.500000 Mg\n0.752217 0.000000 0.500000 Mg\n0.763733 0.500000 0.500000 Mg\n0.247317 0.247317 0.000000 Mg\n0.247317 0.752683 0.000000 Mg\n0.752683 0.247317 0.000000 Mg\n0.752683 0.752683 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.240886 0.000000 0.000000 O\n0.220681 0.500000 0.000000 O\n0.759114 0.000000 0.000000 O\n0.779319 0.500000 0.000000 O\n0.250345 0.250345 0.500000 O\n0.250345 0.749655 0.500000 O\n0.749655 0.250345 0.500000 O\n0.749655 0.749655 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.240886 0.000000 O\n0.000000 0.759114 0.000000 O\n0.500000 0.220681 0.000000 O\n0.500000 0.779319 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Rb",
"density": 3.7290524856237357,
"density_atomic": 0.09702411009063976,
"volume": 329.8149291975536,
"volume_molar": 6.206849776178443,
"formula_full": "Rb1 Mg14 Co1 O16",
"formula_reduced": "RbMg14CoO16",
"formula_anonymous": "ABC14D16",
"energy": -195.22709691,
"energy_per_atom": -6.1008467784375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.59709691,
"band_gap": 2.4425,
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"total_magnetization": 2.666715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.205000Z",
"spacegroup": 123
}
]
}