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{
"id": "mp-1196552",
"created_at": "2022-09-04T14:45:43.441208Z",
"structure_string": "H104 Os4 C24 S24 Br12 N48 O4\n1.0\n11.673583 0.000000 0.000000\n0.000000 20.740237 0.000000\n0.000000 0.000000 12.309209\nH Os C S Br N O\n104 4 24 24 12 48 4\ndirect\n0.719403 0.282343 0.799095 H\n0.780597 0.217657 0.799095 H\n0.280597 0.782343 0.700905 H\n0.219403 0.717657 0.700905 H\n0.280597 0.717657 0.200905 H\n0.219403 0.782343 0.200905 H\n0.719403 0.217657 0.299095 H\n0.780597 0.282343 0.299095 H\n0.454680 0.131758 0.386079 H\n0.045320 0.368242 0.386079 H\n0.545320 0.631758 0.113921 H\n0.954680 0.868242 0.113921 H\n0.545320 0.868242 0.613921 H\n0.954680 0.631758 0.613921 H\n0.454680 0.368242 0.886079 H\n0.045320 0.131758 0.886079 H\n0.456970 0.216079 0.398689 H\n0.043030 0.283921 0.398689 H\n0.543030 0.716079 0.101311 H\n0.956970 0.783921 0.101311 H\n0.543030 0.783921 0.601311 H\n0.956970 0.716079 0.601311 H\n0.456970 0.283921 0.898689 H\n0.043030 0.216079 0.898689 H\n0.646793 0.216408 0.624054 H\n0.853207 0.283592 0.624054 H\n0.353207 0.716408 0.875946 H\n0.146793 0.783592 0.875946 H\n0.353207 0.783592 0.375946 H\n0.146793 0.716408 0.375946 H\n0.646793 0.283592 0.124054 H\n0.853207 0.216408 0.124054 H\n0.582823 0.264626 0.521329 H\n0.917177 0.235374 0.521329 H\n0.417177 0.764626 0.978671 H\n0.082823 0.735374 0.978671 H\n0.417177 0.735374 0.478671 H\n0.082823 0.764626 0.478671 H\n0.582823 0.235374 0.021329 H\n0.917177 0.264626 0.021329 H\n0.852792 0.858665 0.482353 H\n0.647208 0.641335 0.482353 H\n0.147208 0.358665 0.017647 H\n0.352792 0.141335 0.017647 H\n0.147208 0.141335 0.517647 H\n0.352792 0.358665 0.517647 H\n0.852792 0.641335 0.982353 H\n0.647208 0.858665 0.982353 H\n0.819417 0.821360 0.357424 H\n0.680583 0.678640 0.357424 H\n0.180583 0.321360 0.142576 H\n0.319417 0.178640 0.142576 H\n0.180583 0.178640 0.642576 H\n0.319417 0.321360 0.642576 H\n0.819417 0.678640 0.857424 H\n0.680583 0.821360 0.857424 H\n0.578711 0.916202 0.298396 H\n0.921289 0.583798 0.298396 H\n0.421289 0.416202 0.201604 H\n0.078711 0.083798 0.201604 H\n0.421289 0.083798 0.701604 H\n0.078711 0.416202 0.701604 H\n0.578711 0.583798 0.798396 H\n0.921289 0.916202 0.798396 H\n0.665600 0.850790 0.258810 H\n0.834400 0.649210 0.258810 H\n0.334400 0.350790 0.241190 H\n0.165600 0.149210 0.241190 H\n0.334400 0.149210 0.741190 H\n0.165600 0.350790 0.741190 H\n0.665600 0.649210 0.758810 H\n0.834400 0.850790 0.758810 H\n0.278508 0.953343 0.625120 H\n0.221492 0.546657 0.625120 H\n0.721492 0.453343 0.874880 H\n0.778508 0.046657 0.874880 H\n0.721492 0.046657 0.374880 H\n0.778508 0.453343 0.374880 H\n0.278508 0.546657 0.125120 H\n0.221492 0.953343 0.125120 H\n0.219952 0.918419 0.740861 H\n0.280048 0.581581 0.740861 H\n0.780048 0.418419 0.759139 H\n0.719952 0.081581 0.759139 H\n0.780048 0.081581 0.259139 H\n0.719952 0.418419 0.259139 H\n0.219952 0.581581 0.240861 H\n0.280048 0.918419 0.240861 H\n0.478469 0.924738 0.893302 H\n0.021531 0.575262 0.893302 H\n0.521531 0.424738 0.606698 H\n0.978469 0.075262 0.606698 H\n0.521531 0.075262 0.106698 H\n0.978469 0.424738 0.106698 H\n0.478469 0.575262 0.393302 H\n0.021531 0.924738 0.393302 H\n0.335116 0.905906 0.900059 H\n0.164884 0.594094 0.900059 H\n0.664884 0.405906 0.599941 H\n0.835116 0.094094 0.599941 H\n0.664884 0.094094 0.099941 H\n0.835116 0.405906 0.099941 H\n0.335116 0.594094 0.400059 H\n0.164884 0.905906 0.400059 H\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.558041 0.166746 0.506759 C\n0.941959 0.333254 0.506759 C\n0.441959 0.666746 0.993241 C\n0.058041 0.833254 0.993241 C\n0.441959 0.833254 0.493241 C\n0.058041 0.666746 0.493241 C\n0.558041 0.333254 0.006759 C\n0.941959 0.166746 0.006759 C\n0.713681 0.895514 0.399166 C\n0.786319 0.604486 0.399166 C\n0.286319 0.395514 0.100834 C\n0.213681 0.104486 0.100834 C\n0.286319 0.104486 0.600834 C\n0.213681 0.395514 0.600834 C\n0.713681 0.604486 0.899166 C\n0.786319 0.895514 0.899166 C\n0.390575 0.942637 0.751995 C\n0.109425 0.557363 0.751995 C\n0.609425 0.442637 0.748005 C\n0.890575 0.057363 0.748005 C\n0.609425 0.057363 0.248005 C\n0.890575 0.442637 0.248005 C\n0.390575 0.557363 0.251995 C\n0.109425 0.942637 0.251995 C\n0.603173 0.092761 0.557795 S\n0.896827 0.407239 0.557795 S\n0.396827 0.592761 0.942205 S\n0.103173 0.907239 0.942205 S\n0.396827 0.907239 0.442205 S\n0.103173 0.592761 0.442205 S\n0.603173 0.407239 0.057795 S\n0.896827 0.092761 0.057795 S\n0.686151 0.951499 0.501358 S\n0.813849 0.548501 0.501358 S\n0.313849 0.451499 0.998642 S\n0.186151 0.048501 0.998642 S\n0.313849 0.048501 0.498642 S\n0.186151 0.451499 0.498642 S\n0.686151 0.548501 0.001358 S\n0.813849 0.951499 0.001358 S\n0.512266 0.973993 0.692150 S\n0.987734 0.526007 0.692150 S\n0.487734 0.473993 0.807850 S\n0.012266 0.026007 0.807850 S\n0.487734 0.026007 0.307850 S\n0.012266 0.473993 0.307850 S\n0.512266 0.526007 0.192150 S\n0.987734 0.973993 0.192150 S\n0.250000 0.250000 0.297221 Br\n0.750000 0.750000 0.202779 Br\n0.750000 0.750000 0.702779 Br\n0.250000 0.250000 0.797221 Br\n0.547880 0.349599 0.408107 Br\n0.952120 0.150401 0.408107 Br\n0.452120 0.849599 0.091893 Br\n0.047880 0.650401 0.091893 Br\n0.452120 0.650401 0.591893 Br\n0.047880 0.849599 0.591893 Br\n0.547880 0.150401 0.908107 Br\n0.952120 0.349599 0.908107 Br\n0.487976 0.171976 0.422084 N\n0.012024 0.328024 0.422084 N\n0.512024 0.671976 0.077916 N\n0.987976 0.828024 0.077916 N\n0.512024 0.828024 0.577916 N\n0.987976 0.671976 0.577916 N\n0.487976 0.328024 0.922084 N\n0.012024 0.171976 0.922084 N\n0.598184 0.219549 0.555387 N\n0.901816 0.280451 0.555387 N\n0.401816 0.719549 0.944613 N\n0.098184 0.780451 0.944613 N\n0.401816 0.780451 0.444613 N\n0.098184 0.719549 0.444613 N\n0.598184 0.280451 0.055387 N\n0.901816 0.219549 0.055387 N\n0.806907 0.858431 0.411511 N\n0.693093 0.641569 0.411511 N\n0.193093 0.358431 0.088489 N\n0.306907 0.141569 0.088489 N\n0.193093 0.141569 0.588489 N\n0.306907 0.358431 0.588489 N\n0.806907 0.641569 0.911511 N\n0.693093 0.858431 0.911511 N\n0.649037 0.888107 0.311723 N\n0.850963 0.611893 0.311723 N\n0.350963 0.388107 0.188277 N\n0.149037 0.111893 0.188277 N\n0.350963 0.111893 0.688277 N\n0.149037 0.388107 0.688277 N\n0.649037 0.611893 0.811723 N\n0.850963 0.888107 0.811723 N\n0.289716 0.937266 0.702607 N\n0.210284 0.562734 0.702607 N\n0.710284 0.437266 0.797393 N\n0.789716 0.062734 0.797393 N\n0.710284 0.062734 0.297393 N\n0.789716 0.437266 0.297393 N\n0.289716 0.562734 0.202607 N\n0.210284 0.937266 0.202607 N\n0.401958 0.922038 0.854531 N\n0.098042 0.577962 0.854531 N\n0.598042 0.422038 0.645469 N\n0.901958 0.077962 0.645469 N\n0.598042 0.077962 0.145469 N\n0.901958 0.422038 0.145469 N\n0.401958 0.577962 0.354531 N\n0.098042 0.922038 0.354531 N\n0.750000 0.250000 0.749403 O\n0.250000 0.750000 0.750597 O\n0.250000 0.750000 0.250597 O\n0.750000 0.250000 0.249403 O\n",
"nsites": 220,
"nelements": 7,
"elements": [
"H",
"Os",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-Os-S",
"density": 2.0163095795062427,
"density_atomic": 0.07382010265663559,
"volume": 2980.2180176218503,
"volume_molar": 8.15786018073043,
"formula_full": "H104 Os4 C24 S24 Br12 N48 O4",
"formula_reduced": "H26OsC6S6Br3N12O",
"formula_anonymous": "ABC3D6E6F12G26",
"energy": -1238.18550673,
"energy_per_atom": -5.628115939681819,
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"updated_at": "2021-11-28T01:37:18.238000Z",
"spacegroup": 56
},
{
"id": "mp-1221911",
"created_at": "2022-09-04T14:46:59.519957Z",
"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2\n1.0\n10.461503 0.000000 0.000000\n0.000000 7.431617 0.000000\n0.000000 3.812119 10.401903\nNa Ca Zr Nb Si O F\n4 8 2 2 8 34 2\ndirect\n0.421779 0.957499 0.361835 Na\n0.921779 0.042501 0.638165 Na\n0.568638 0.300573 0.125964 Na\n0.068638 0.699427 0.874036 Na\n0.221383 0.299528 0.158547 Ca\n0.721383 0.700472 0.841453 Ca\n0.190487 0.802354 0.149899 Ca\n0.690487 0.197646 0.850101 Ca\n0.426968 0.433273 0.367312 Ca\n0.926968 0.566727 0.632688 Ca\n0.805775 0.955677 0.349365 Ca\n0.305775 0.044323 0.650635 Ca\n0.809173 0.458648 0.349604 Zr\n0.309173 0.541352 0.650396 Zr\n0.557638 0.794529 0.116813 Nb\n0.057638 0.205471 0.883187 Nb\n0.124848 0.372016 0.430577 Si\n0.624848 0.627984 0.569423 Si\n0.878415 0.804388 0.076627 Si\n0.378415 0.195612 0.923373 Si\n0.125030 0.935472 0.434271 Si\n0.625030 0.064528 0.565729 Si\n0.874013 0.382531 0.070534 Si\n0.374013 0.617469 0.929466 Si\n0.002865 0.937683 0.015902 O\n0.502865 0.062317 0.984098 O\n0.007896 0.312185 0.017928 O\n0.507896 0.687815 0.982072 O\n0.980732 0.859863 0.470542 O\n0.480732 0.140137 0.529458 O\n0.976828 0.408278 0.466151 O\n0.476828 0.591722 0.533849 O\n0.900991 0.614291 0.034742 O\n0.400991 0.385709 0.965258 O\n0.739916 0.891884 0.014716 O\n0.239916 0.108116 0.985284 O\n0.168752 0.975819 0.287362 O\n0.668752 0.024181 0.712638 O\n0.142760 0.136054 0.471554 O\n0.642760 0.863946 0.528446 O\n0.400830 0.267938 0.249865 O\n0.900830 0.732062 0.750135 O\n0.880065 0.738380 0.233670 O\n0.380065 0.261620 0.766330 O\n0.734869 0.589172 0.473284 O\n0.234869 0.410828 0.526716 O\n0.747943 0.355811 0.995851 O\n0.247943 0.644189 0.004149 O\n0.641262 0.567473 0.230047 O\n0.141262 0.432527 0.769953 O\n0.163468 0.487236 0.283702 O\n0.663468 0.512764 0.716298 O\n0.863322 0.291565 0.228947 O\n0.363322 0.708435 0.771053 O\n0.731057 0.198950 0.460240 O\n0.231057 0.801050 0.539760 O\n0.410086 0.762982 0.212160 O\n0.910086 0.237018 0.787840 O\n0.626211 0.962125 0.227295 F\n0.126211 0.037875 0.772705 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
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],
"chemical_system": "Ca-F-Na-Nb-O-Si-Zr",
"density": 3.2596711543697348,
"density_atomic": 0.07419267800954146,
"volume": 808.7051392360278,
"volume_molar": 8.11689363635793,
"formula_full": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2",
"formula_reduced": "Na2Ca4ZrNbSi4O17F",
"formula_anonymous": "ABCD2E4F4G17",
"energy": -471.56202743,
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"band_gap": 1.8513999999999995,
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"total_magnetization": 9.43e-05,
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"updated_at": "2021-11-28T01:37:45.909000Z",
"spacegroup": 4
},
{
"id": "mp-1210416",
"created_at": "2022-09-04T14:46:15.873774Z",
"structure_string": "Na8 Ca2 Zr4 Ti2 Si8 O32 F4\n1.0\n7.197009 0.000000 0.000000\n0.000000 5.723267 0.000000\n0.000000 4.222525 18.255334\nNa Ca Zr Ti Si O F\n8 2 4 2 8 32 4\ndirect\n0.654056 0.000000 0.750000 Na\n0.345944 0.000000 0.250000 Na\n0.887451 0.704047 0.930485 Na\n0.112549 0.295953 0.069515 Na\n0.887451 0.295953 0.569515 Na\n0.112549 0.704047 0.430485 Na\n0.888828 0.500000 0.750000 Na\n0.111172 0.500000 0.250000 Na\n0.149538 0.000000 0.750000 Ca\n0.850462 0.000000 0.250000 Ca\n0.382864 0.699229 0.925288 Zr\n0.617136 0.300771 0.074712 Zr\n0.382864 0.300771 0.574712 Zr\n0.617136 0.699229 0.425288 Zr\n0.396368 0.500000 0.750000 Ti\n0.603632 0.500000 0.250000 Ti\n0.882849 0.771391 0.103943 Si\n0.117151 0.228609 0.896057 Si\n0.882849 0.228609 0.396057 Si\n0.117151 0.771391 0.603943 Si\n0.660888 0.779055 0.604911 Si\n0.339112 0.220945 0.395089 Si\n0.660888 0.220945 0.895089 Si\n0.339112 0.779055 0.104911 Si\n0.822287 0.577312 0.056584 O\n0.177713 0.422688 0.943416 O\n0.822287 0.422688 0.443416 O\n0.177713 0.577312 0.556584 O\n0.381896 0.726237 0.815461 O\n0.618104 0.273763 0.184539 O\n0.381896 0.273763 0.684539 O\n0.618104 0.726237 0.315461 O\n0.888344 0.764090 0.609250 O\n0.111656 0.235910 0.390750 O\n0.888344 0.235910 0.890750 O\n0.111656 0.764090 0.109250 O\n0.598369 0.942129 0.922790 O\n0.401631 0.057871 0.077210 O\n0.598369 0.057871 0.577210 O\n0.401631 0.942129 0.422790 O\n0.178277 0.949068 0.930436 O\n0.821723 0.050932 0.069564 O\n0.178277 0.050932 0.569564 O\n0.821723 0.949068 0.430436 O\n0.589507 0.680763 0.689263 O\n0.410493 0.319237 0.310737 O\n0.589507 0.319237 0.810737 O\n0.410493 0.680763 0.189263 O\n0.592843 0.599762 0.551598 O\n0.407157 0.400238 0.448402 O\n0.592843 0.400238 0.948402 O\n0.407157 0.599762 0.051598 O\n0.806910 0.695129 0.188637 O\n0.193090 0.304871 0.811363 O\n0.806910 0.304871 0.311363 O\n0.193090 0.695129 0.688637 O\n0.909883 0.794193 0.809342 F\n0.090117 0.205807 0.190658 F\n0.909883 0.205807 0.690658 F\n0.090117 0.794193 0.309342 F\n",
"nsites": 60,
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"elements": [
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"Zr",
"Ti",
"Si",
"O",
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],
"chemical_system": "Ca-F-Na-O-Si-Ti-Zr",
"density": 3.3949983208898233,
"density_atomic": 0.07979311405295438,
"volume": 751.9445845938691,
"volume_molar": 7.5471935535733445,
"formula_full": "Na8 Ca2 Zr4 Ti2 Si8 O32 F4",
"formula_reduced": "Na4CaZr2TiSi4(O8F)2",
"formula_anonymous": "ABC2D2E4F4G16",
"energy": -471.80081504,
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"updated_at": "2021-11-28T01:37:29.325000Z",
"spacegroup": 13
},
{
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"volume": 1641.9443962333607,
"volume_molar": 7.847635138262311,
"formula_full": "K2 Li6 Ca14 Ti4 Si24 O72 F4",
"formula_reduced": "KLi3Ca7Ti2Si12(O18F)2",
"formula_anonymous": "AB2C2D3E7F12G36",
"energy": -990.87641495,
"energy_per_atom": -7.864098531349207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -939.56441495,
"band_gap": 3.5221,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.128000Z",
"spacegroup": 15
}
]
}