HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=15",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=13",
"results": [
{
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1223.36550673,
"band_gap": 0.1293999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4148145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.238000Z",
"spacegroup": 56
},
{
"id": "mp-1199669",
"created_at": "2022-09-04T14:41:48.146691Z",
"structure_string": "Zn4 Si12 Ge4 H140 C52 Cl4 O4\n1.0\n-9.819856 0.000000 2.666931\n-0.048596 0.000000 -13.439910\n0.000000 -21.624009 0.000000\nZn Si Ge H C Cl O\n4 12 4 140 52 4 4\ndirect\n0.077014 0.573659 0.438021 Zn\n0.577014 0.073659 0.061979 Zn\n0.922986 0.426341 0.561979 Zn\n0.422986 0.926341 0.938021 Zn\n0.884487 0.753568 0.358326 Si\n0.384487 0.253568 0.141674 Si\n0.115513 0.246432 0.641674 Si\n0.615513 0.746432 0.858326 Si\n0.242907 0.872272 0.436899 Si\n0.742907 0.372272 0.063101 Si\n0.757093 0.127728 0.563101 Si\n0.257093 0.627728 0.936899 Si\n0.212635 0.720221 0.277573 Si\n0.712635 0.220221 0.222427 Si\n0.787365 0.279779 0.722427 Si\n0.287365 0.779779 0.777573 Si\n0.108553 0.729991 0.377287 Ge\n0.608553 0.229991 0.122713 Ge\n0.891447 0.270009 0.622713 Ge\n0.391447 0.770009 0.877287 Ge\n0.941621 0.904300 0.284469 H\n0.441621 0.404300 0.215531 H\n0.058379 0.095700 0.715531 H\n0.558379 0.595700 0.784469 H\n0.929191 0.946778 0.361508 H\n0.429191 0.446778 0.138492 H\n0.070809 0.053222 0.638492 H\n0.570809 0.553222 0.861508 H\n0.779003 0.888168 0.319446 H\n0.279003 0.388168 0.180554 H\n0.220997 0.111832 0.680554 H\n0.720997 0.611832 0.819446 H\n0.839424 0.663247 0.255081 H\n0.339424 0.163247 0.244919 H\n0.160576 0.336753 0.744919 H\n0.660576 0.836753 0.755081 H\n0.686492 0.667292 0.293592 H\n0.186492 0.167292 0.206408 H\n0.313508 0.332708 0.706408 H\n0.813508 0.832708 0.793592 H\n0.777643 0.576989 0.317164 H\n0.277643 0.076989 0.182836 H\n0.222357 0.423011 0.682836 H\n0.722357 0.923011 0.817164 H\n0.824194 0.788641 0.467658 H\n0.324194 0.288641 0.032342 H\n0.175806 0.211359 0.532342 H\n0.675806 0.711359 0.967658 H\n0.767587 0.654848 0.449610 H\n0.267587 0.154849 0.050390 H\n0.232413 0.345151 0.550390 H\n0.732413 0.845152 0.949610 H\n0.677023 0.742543 0.421006 H\n0.177023 0.242543 0.078994 H\n0.322977 0.257457 0.578994 H\n0.822977 0.757457 0.921006 H\n0.058688 0.908172 0.504440 H\n0.558688 0.408172 0.995560 H\n0.941312 0.091828 0.495560 H\n0.441312 0.591828 0.004440 H\n0.223119 0.952853 0.537978 H\n0.723119 0.452853 0.962022 H\n0.776881 0.047147 0.462022 H\n0.276881 0.547147 0.037978 H\n0.137410 0.819217 0.540645 H\n0.637410 0.319217 0.959355 H\n0.862590 0.180783 0.459355 H\n0.362590 0.680783 0.040645 H\n0.186266 0.023008 0.384138 H\n0.686266 0.523008 0.115862 H\n0.813734 0.976992 0.615862 H\n0.313734 0.476992 0.884138 H\n0.338763 0.002150 0.353100 H\n0.838763 0.502150 0.146900 H\n0.661237 0.997850 0.646900 H\n0.161237 0.497850 0.853100 H\n0.340649 0.060427 0.426918 H\n0.840649 0.560427 0.073082 H\n0.659351 0.939573 0.573082 H\n0.159351 0.439573 0.926918 H\n0.397211 0.774956 0.483933 H\n0.897211 0.274956 0.016067 H\n0.602789 0.225044 0.516067 H\n0.102789 0.725044 0.983933 H\n0.468463 0.910449 0.488218 H\n0.968463 0.410449 0.011782 H\n0.531537 0.089551 0.511782 H\n0.031537 0.589551 0.988218 H\n0.475163 0.844374 0.417560 H\n0.975163 0.344374 0.082440 H\n0.524837 0.155626 0.582440 H\n0.024837 0.655626 0.917560 H\n0.031101 0.571573 0.235517 H\n0.531101 0.071573 0.264483 H\n0.968899 0.428427 0.764483 H\n0.468899 0.928427 0.735517 H\n0.164056 0.528266 0.271033 H\n0.664056 0.028266 0.228967 H\n0.835944 0.471734 0.728967 H\n0.335944 0.971734 0.771033 H\n0.189322 0.586529 0.196461 H\n0.689322 0.086529 0.303539 H\n0.810678 0.413471 0.803539 H\n0.310678 0.913471 0.696461 H\n0.073455 0.809662 0.211952 H\n0.573455 0.309662 0.288048 H\n0.926545 0.190338 0.788048 H\n0.426545 0.690338 0.711952 H\n0.229571 0.807947 0.175800 H\n0.729571 0.307947 0.324200 H\n0.770429 0.192053 0.824200 H\n0.270429 0.692053 0.675800 H\n0.227712 0.897777 0.235775 H\n0.727712 0.397777 0.264225 H\n0.772288 0.102223 0.764225 H\n0.272288 0.602223 0.735775 H\n0.432680 0.685785 0.313102 H\n0.932680 0.185785 0.186898 H\n0.567320 0.314215 0.686898 H\n0.067320 0.814215 0.813102 H\n0.455228 0.819547 0.298057 H\n0.955228 0.319547 0.201943 H\n0.544772 0.180453 0.701943 H\n0.044772 0.680453 0.798057 H\n0.441947 0.731205 0.235683 H\n0.941947 0.231205 0.264317 H\n0.558053 0.268795 0.764317 H\n0.058053 0.768795 0.735683 H\n0.370640 0.505647 0.474645 H\n0.870640 0.005647 0.025355 H\n0.629360 0.494353 0.525355 H\n0.129360 0.994353 0.974645 H\n0.401681 0.581777 0.405603 H\n0.901681 0.081777 0.094397 H\n0.598319 0.418223 0.594397 H\n0.098319 0.918223 0.905603 H\n0.498903 0.403848 0.426557 H\n0.998903 0.903848 0.073443 H\n0.501097 0.596152 0.573443 H\n0.001097 0.096152 0.926557 H\n0.485987 0.457941 0.353223 H\n0.985987 0.957941 0.146777 H\n0.514013 0.542059 0.646777 H\n0.014013 0.042059 0.853223 H\n0.308437 0.265651 0.407331 H\n0.808437 0.765651 0.092669 H\n0.691563 0.734349 0.592669 H\n0.191563 0.234349 0.907331 H\n0.318858 0.307967 0.329715 H\n0.818858 0.807967 0.170285 H\n0.681142 0.692033 0.670285 H\n0.181142 0.192033 0.829715 H\n0.122776 0.367095 0.342729 H\n0.622776 0.867095 0.157271 H\n0.877224 0.632905 0.657271 H\n0.377224 0.132905 0.842729 H\n0.109468 0.319630 0.420321 H\n0.609468 0.819630 0.079679 H\n0.890532 0.680370 0.579679 H\n0.390532 0.180370 0.920321 H\n0.884982 0.885880 0.328012 C\n0.384982 0.385880 0.171988 C\n0.115018 0.114120 0.671988 C\n0.615018 0.614120 0.828012 C\n0.788901 0.655913 0.300382 C\n0.288901 0.155913 0.199618 C\n0.211099 0.344087 0.699618 C\n0.711099 0.844087 0.800382 C\n0.778909 0.732970 0.431417 C\n0.278909 0.232970 0.068583 C\n0.221091 0.267030 0.568583 C\n0.721091 0.767030 0.931417 C\n0.156176 0.889082 0.512040 C\n0.656176 0.389082 0.987960 C\n0.843824 0.110918 0.487960 C\n0.343824 0.610918 0.012040 C\n0.280024 0.001075 0.395839 C\n0.780024 0.501075 0.104161 C\n0.719976 0.998925 0.604161 C\n0.219976 0.498925 0.895839 C\n0.411934 0.847603 0.458314 C\n0.911934 0.347603 0.041686 C\n0.588066 0.152397 0.541686 C\n0.088066 0.652397 0.958314 C\n0.141806 0.588920 0.241975 C\n0.641806 0.088920 0.258025 C\n0.858194 0.411080 0.758025 C\n0.358194 0.911080 0.741975 C\n0.182347 0.818435 0.220334 C\n0.682347 0.318435 0.279666 C\n0.817653 0.181565 0.779666 C\n0.317653 0.681565 0.720334 C\n0.403709 0.741443 0.282203 C\n0.903709 0.241443 0.217797 C\n0.596291 0.258557 0.717797 C\n0.096291 0.758557 0.782203 C\n0.360976 0.503845 0.423908 C\n0.860976 0.003845 0.076092 C\n0.639024 0.496155 0.576092 C\n0.139024 0.996155 0.923908 C\n0.427932 0.425525 0.394400 C\n0.927932 0.925525 0.105600 C\n0.572068 0.574475 0.605600 C\n0.072068 0.074475 0.894400 C\n0.309297 0.331730 0.377472 C\n0.809297 0.831730 0.122528 C\n0.690703 0.668270 0.622528 C\n0.190703 0.168270 0.877472 C\n0.178188 0.366985 0.386267 C\n0.678188 0.866985 0.113733 C\n0.821812 0.633015 0.613733 C\n0.321812 0.133015 0.886267 C\n0.877091 0.435542 0.452239 Cl\n0.377091 0.935542 0.047761 Cl\n0.122909 0.564458 0.547761 Cl\n0.622909 0.064458 0.952239 Cl\n0.217862 0.473321 0.407609 O\n0.717862 0.973321 0.092391 O\n0.782138 0.526679 0.592391 O\n0.282138 0.026679 0.907609 O\n",
"nsites": 220,
"nelements": 7,
"elements": [
"Zn",
"Si",
"Ge",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Ge-H-O-Si-Zn",
"density": 1.0815868570171931,
"density_atomic": 0.07701205642557124,
"volume": 2856.6955644486693,
"volume_molar": 7.819737635262518,
"formula_full": "Zn4 Si12 Ge4 H140 C52 Cl4 O4",
"formula_reduced": "ZnSi3GeH35C13ClO",
"formula_anonymous": "ABCDE3F13G35",
"energy": -1124.0588215,
"energy_per_atom": -5.109358279545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1121.3108215,
"band_gap": 3.584,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.596000Z",
"spacegroup": 14
},
{
"id": "mp-1200162",
"created_at": "2022-09-04T14:48:17.540656Z",
"structure_string": "C164 F56\n1.0\n-0.000000 -10.222432 0.000000\n8.680877 -5.111216 -2.674675\n8.667871 -5.111216 25.490215\nC F\n164 56\ndirect\n0.176421 0.472092 0.348530 C\n0.997043 0.027908 0.151470 C\n0.823579 0.527908 0.651470 C\n0.002957 0.972092 0.848530 C\n0.304273 0.402525 0.310689 C\n0.017487 0.097475 0.189311 C\n0.695727 0.597475 0.689311 C\n0.982513 0.902525 0.810689 C\n0.996820 0.489259 0.296480 C\n0.782558 0.010741 0.203520 C\n0.003180 0.510741 0.703520 C\n0.217442 0.989259 0.796480 C\n0.027292 0.509179 0.342545 C\n0.879016 0.990821 0.157455 C\n0.972708 0.490821 0.657455 C\n0.120984 0.009179 0.842545 C\n0.911226 0.628625 0.379642 C\n0.919493 0.871375 0.120358 C\n0.088774 0.371375 0.620358 C\n0.080507 0.128625 0.879642 C\n0.012457 0.680266 0.397216 C\n0.089940 0.819734 0.102784 C\n0.987543 0.319734 0.602784 C\n0.910060 0.180266 0.897216 C\n0.168358 0.575725 0.381546 C\n0.125629 0.924275 0.118454 C\n0.831642 0.424275 0.618454 C\n0.874371 0.075725 0.881546 C\n0.282546 0.615064 0.374817 C\n0.272427 0.884936 0.125183 C\n0.717454 0.384936 0.625183 C\n0.727573 0.115064 0.874817 C\n0.406868 0.554954 0.334035 C\n0.295857 0.945046 0.165965 C\n0.593132 0.445046 0.665965 C\n0.704143 0.054954 0.834035 C\n0.423068 0.446048 0.303117 C\n0.172234 0.053952 0.196883 C\n0.576932 0.553952 0.696883 C\n0.827766 0.946048 0.803117 C\n0.863633 0.606935 0.275661 C\n0.746229 0.893065 0.224339 C\n0.136367 0.393065 0.724339 C\n0.253771 0.106935 0.775661 C\n0.773670 0.737800 0.302319 C\n0.813789 0.762200 0.197681 C\n0.226330 0.262200 0.697681 C\n0.186211 0.237800 0.802319 C\n0.800059 0.756863 0.350887 C\n0.907809 0.743137 0.149113 C\n0.199941 0.243137 0.649113 C\n0.092191 0.256863 0.850887 C\n0.758498 0.902088 0.355995 C\n0.016581 0.597912 0.144005 C\n0.241502 0.097912 0.644005 C\n0.983419 0.402088 0.855995 C\n0.818870 0.957239 0.390875 C\n0.166983 0.542761 0.109125 C\n0.181130 0.042761 0.609125 C\n0.833017 0.457239 0.890875 C\n0.971906 0.825507 0.402608 C\n0.200021 0.674493 0.097392 C\n0.028094 0.174493 0.597392 C\n0.799979 0.325507 0.902608 C\n0.087955 0.869899 0.392805 C\n0.350659 0.630101 0.107195 C\n0.912045 0.130101 0.607195 C\n0.649341 0.369899 0.892805 C\n0.241943 0.765740 0.380530 C\n0.388213 0.734260 0.119470 C\n0.758057 0.234260 0.619470 C\n0.611787 0.265740 0.880530 C\n0.340469 0.800094 0.342463 C\n0.483025 0.699906 0.157537 C\n0.659531 0.199906 0.657537 C\n0.516975 0.300094 0.842463 C\n0.443037 0.669164 0.314161 C\n0.426362 0.830836 0.185839 C\n0.556963 0.330836 0.685839 C\n0.573638 0.169164 0.814161 C\n0.497100 0.677365 0.262637 C\n0.437102 0.822635 0.237363 C\n0.502900 0.322635 0.737363 C\n0.562898 0.177365 0.762637 C\n0.714221 0.878660 0.276860 C\n0.869741 0.621340 0.223140 C\n0.285779 0.121340 0.723140 C\n0.130259 0.378660 0.776860 C\n0.707399 0.980635 0.309865 C\n0.997898 0.519365 0.190135 C\n0.292601 0.019365 0.690135 C\n0.002102 0.480635 0.809865 C\n0.740678 0.091153 0.290532 C\n0.122362 0.408847 0.209468 C\n0.259322 0.908847 0.709468 C\n0.877638 0.591153 0.790532 C\n0.827865 0.131081 0.316613 C\n0.275559 0.368919 0.183387 C\n0.172135 0.868919 0.683387 C\n0.724441 0.631081 0.816613 C\n0.876441 0.060771 0.361162 C\n0.298374 0.439229 0.138838 C\n0.123559 0.939229 0.638838 C\n0.701626 0.560771 0.861162 C\n0.029313 0.013207 0.367812 C\n0.410332 0.486793 0.132188 C\n0.970687 0.986793 0.632188 C\n0.589668 0.513207 0.867812 C\n0.126724 0.046788 0.331471 C\n0.504984 0.453212 0.168529 C\n0.873276 0.953212 0.668529 C\n0.495016 0.546788 0.831471 C\n0.284334 0.937712 0.318556 C\n0.540602 0.562288 0.181444 C\n0.715666 0.062288 0.681444 C\n0.459398 0.437712 0.818556 C\n0.329056 0.948691 0.265366 C\n0.543113 0.551309 0.234634 C\n0.670944 0.051309 0.734634 C\n0.456887 0.448691 0.765366 C\n0.784773 0.102704 0.237570 C\n0.125047 0.397296 0.262430 C\n0.215227 0.897296 0.762430 C\n0.874953 0.602704 0.737570 C\n0.899643 0.147151 0.230312 C\n0.277106 0.352849 0.269688 C\n0.100357 0.852849 0.769688 C\n0.722894 0.647151 0.730312 C\n0.927019 0.163609 0.278775 C\n0.369403 0.336391 0.221225 C\n0.072981 0.836391 0.721225 C\n0.630597 0.663609 0.778775 C\n0.073832 0.122680 0.286077 C\n0.482589 0.377320 0.213923 C\n0.926168 0.877320 0.713923 C\n0.517411 0.622680 0.786077 C\n0.198207 0.062664 0.245337 C\n0.506209 0.437335 0.254663 C\n0.801793 0.937335 0.754663 C\n0.493791 0.562665 0.745337 C\n0.833553 0.568106 0.424967 C\n0.826625 0.931894 0.075033 C\n0.166447 0.431895 0.575033 C\n0.173375 0.068105 0.924967 C\n0.942645 0.412448 0.445453 C\n0.800546 0.087552 0.054547 C\n0.057355 0.587552 0.554547 C\n0.199454 0.912448 0.945453 C\n0.688754 0.570093 0.413964 C\n0.672811 0.929907 0.086036 C\n0.311246 0.429907 0.586036 C\n0.327189 0.070093 0.913964 C\n0.696561 0.029910 0.438141 C\n0.164613 0.470090 0.061859 C\n0.303439 0.970090 0.561859 C\n0.835387 0.529910 0.938141 C\n0.766316 0.038068 0.482934 C\n0.287317 0.461932 0.017066 C\n0.233684 0.961932 0.517066 C\n0.712683 0.538068 0.982934 C\n0.564093 0.184141 0.426522 C\n0.174756 0.315859 0.073478 C\n0.435907 0.815859 0.573478 C\n0.825244 0.684141 0.926522 C\n0.785134 0.661234 0.464342 F\n0.910710 0.838766 0.035658 F\n0.214866 0.338766 0.535658 F\n0.089290 0.161234 0.964342 F\n0.879384 0.383694 0.490484 F\n0.753562 0.116306 0.009516 F\n0.120616 0.616306 0.509516 F\n0.246438 0.883694 0.990484 F\n0.075385 0.403872 0.451522 F\n0.930779 0.096128 0.048478 F\n0.924615 0.596128 0.548478 F\n0.069221 0.903872 0.951522 F\n0.974594 0.305038 0.414238 F\n0.693870 0.194962 0.085762 F\n0.025406 0.694962 0.585762 F\n0.306130 0.805038 0.914238 F\n0.630604 0.508332 0.451844 F\n0.590779 0.991668 0.048156 F\n0.369396 0.491668 0.548156 F\n0.409221 0.008332 0.951844 F\n0.720814 0.495314 0.371958 F\n0.588087 0.004686 0.128042 F\n0.279186 0.504686 0.628042 F\n0.411913 0.995314 0.871958 F\n0.578973 0.710514 0.407463 F\n0.696950 0.789486 0.092537 F\n0.421027 0.289486 0.592537 F\n0.303050 0.210514 0.907463 F\n0.627884 0.943024 0.454888 F\n0.025796 0.556976 0.045112 F\n0.372116 0.056976 0.545112 F\n0.974204 0.443024 0.954888 F\n0.854643 0.900356 0.500612 F\n0.255611 0.599644 0.999388 F\n0.145357 0.099644 0.499388 F\n0.744389 0.400356 0.000612 F\n0.657384 0.112866 0.520973 F\n0.291223 0.387134 0.979027 F\n0.342616 0.887134 0.479027 F\n0.708777 0.612866 0.020973 F\n0.852901 0.105832 0.469497 F\n0.428231 0.394168 0.030503 F\n0.147099 0.894168 0.530503 F\n0.571769 0.605832 0.969497 F\n0.446317 0.227790 0.464016 F\n0.138123 0.272210 0.035984 F\n0.553683 0.772210 0.535984 F\n0.861877 0.727790 0.964016 F\n0.610284 0.287759 0.418606 F\n0.316649 0.212241 0.081394 F\n0.389716 0.712241 0.581394 F\n0.683351 0.787759 0.918606 F\n0.509934 0.180561 0.385196 F\n0.075690 0.319439 0.114804 F\n0.490066 0.819439 0.614804 F\n0.924310 0.680561 0.885196 F\n",
"nsites": 220,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.0158242997358444,
"density_atomic": 0.08803565182009347,
"volume": 2498.9875743702582,
"volume_molar": 6.840570422885756,
"formula_full": "C164 F56",
"formula_reduced": "C41F14",
"formula_anonymous": "A14B41",
"energy": -1711.77848231,
"energy_per_atom": -7.780811283227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1685.90648231,
"band_gap": 1.2278000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011826,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:00.444000Z",
"spacegroup": 15
},
{
"id": "mp-1202457",
"created_at": "2022-09-04T14:39:20.047724Z",
"structure_string": "Zn4 Si16 H144 C48 N8\n1.0\n12.753818 0.000000 0.000000\n0.000000 18.384953 0.000000\n-5.737745 0.000000 11.371123\nZn Si H C N\n4 16 144 48 8\ndirect\n0.516326 0.865859 0.243672 Zn\n0.483674 0.365859 0.256328 Zn\n0.483674 0.134141 0.756328 Zn\n0.516326 0.634141 0.743672 Zn\n0.268703 0.930829 0.087510 Si\n0.731297 0.430829 0.412490 Si\n0.731297 0.069171 0.912490 Si\n0.268703 0.569171 0.587510 Si\n0.302590 0.788183 0.233768 Si\n0.697410 0.288183 0.266232 Si\n0.697410 0.211817 0.766232 Si\n0.302590 0.711817 0.733768 Si\n0.749769 0.805510 0.262065 Si\n0.250231 0.305510 0.237935 Si\n0.250231 0.194490 0.737935 Si\n0.749769 0.694490 0.762065 Si\n0.744148 0.933028 0.425130 Si\n0.255852 0.433028 0.074870 Si\n0.255852 0.066972 0.574870 Si\n0.744148 0.566972 0.925130 Si\n0.423728 0.977989 0.036481 H\n0.576272 0.477989 0.463519 H\n0.576272 0.022011 0.963519 H\n0.423728 0.522011 0.536481 H\n0.317453 0.045713 0.015951 H\n0.682547 0.545713 0.484049 H\n0.682547 0.954287 0.984049 H\n0.317453 0.454287 0.515951 H\n0.427197 0.026008 0.160310 H\n0.572803 0.526008 0.339690 H\n0.572803 0.973992 0.839690 H\n0.427197 0.473992 0.660310 H\n0.103099 0.861327 0.929489 H\n0.896901 0.361327 0.570511 H\n0.896901 0.138673 0.070511 H\n0.103099 0.638673 0.429489 H\n0.121305 0.948226 0.879686 H\n0.878695 0.448226 0.620314 H\n0.878695 0.051774 0.120314 H\n0.121305 0.551774 0.379686 H\n0.218303 0.876588 0.889226 H\n0.781697 0.376588 0.610774 H\n0.781697 0.123412 0.110774 H\n0.218303 0.623412 0.389226 H\n0.108308 0.935297 0.149120 H\n0.891692 0.435297 0.350880 H\n0.891692 0.064703 0.850880 H\n0.108308 0.564703 0.649120 H\n0.221985 0.997662 0.233506 H\n0.778015 0.497662 0.266494 H\n0.778015 0.002338 0.766494 H\n0.221985 0.502338 0.733506 H\n0.119555 0.019086 0.086426 H\n0.880445 0.519086 0.413574 H\n0.880445 0.980914 0.913574 H\n0.119555 0.480914 0.586426 H\n0.386478 0.826305 0.444171 H\n0.613522 0.326305 0.055829 H\n0.613522 0.173695 0.555829 H\n0.386478 0.673695 0.944171 H\n0.235943 0.852458 0.366460 H\n0.764057 0.352458 0.133540 H\n0.764057 0.147542 0.633540 H\n0.235943 0.647542 0.866460 H\n0.273699 0.760513 0.410306 H\n0.726301 0.260513 0.089694 H\n0.726301 0.239487 0.589694 H\n0.273699 0.739487 0.910306 H\n0.405513 0.689983 0.180835 H\n0.594487 0.189983 0.319165 H\n0.594487 0.310017 0.819165 H\n0.405513 0.810017 0.680835 H\n0.492649 0.720310 0.329088 H\n0.507351 0.220310 0.170912 H\n0.507351 0.279690 0.670912 H\n0.492649 0.779690 0.829088 H\n0.370394 0.662477 0.295284 H\n0.629606 0.162477 0.204716 H\n0.629606 0.337523 0.704716 H\n0.370394 0.837523 0.795284 H\n0.146519 0.739847 0.044086 H\n0.853481 0.239847 0.455914 H\n0.853481 0.260153 0.955914 H\n0.146519 0.760153 0.544086 H\n0.128198 0.710076 0.167725 H\n0.871802 0.210076 0.332275 H\n0.871802 0.289924 0.832275 H\n0.128198 0.789924 0.667725 H\n0.084813 0.799440 0.112697 H\n0.915187 0.299440 0.387303 H\n0.915187 0.200560 0.887303 H\n0.084813 0.700560 0.612697 H\n0.951308 0.859759 0.344055 H\n0.048692 0.359759 0.155945 H\n0.048692 0.140241 0.655945 H\n0.951308 0.640241 0.844055 H\n0.922102 0.803282 0.221009 H\n0.077898 0.303282 0.278991 H\n0.077898 0.196718 0.778991 H\n0.922102 0.696718 0.721009 H\n0.861763 0.892444 0.198718 H\n0.138237 0.392444 0.301282 H\n0.138237 0.107556 0.801282 H\n0.861763 0.607556 0.698718 H\n0.725661 0.694053 0.362973 H\n0.274339 0.194053 0.137027 H\n0.274339 0.305947 0.637027 H\n0.725661 0.805947 0.862973 H\n0.839402 0.681994 0.320202 H\n0.160598 0.181994 0.179798 H\n0.160598 0.318006 0.679798 H\n0.839402 0.818006 0.820202 H\n0.865580 0.734581 0.446436 H\n0.134420 0.234581 0.053564 H\n0.134420 0.265419 0.553564 H\n0.865580 0.765419 0.946436 H\n0.564093 0.753162 0.103665 H\n0.435907 0.253162 0.396335 H\n0.435907 0.246838 0.896335 H\n0.564093 0.746838 0.603665 H\n0.622163 0.822511 0.046525 H\n0.377837 0.322511 0.453475 H\n0.377837 0.177489 0.953475 H\n0.622163 0.677489 0.546525 H\n0.686277 0.734621 0.076580 H\n0.313723 0.234621 0.423420 H\n0.313723 0.265379 0.923420 H\n0.686277 0.765379 0.576580 H\n0.589466 0.923066 0.495288 H\n0.410534 0.423066 0.004712 H\n0.410534 0.076934 0.504712 H\n0.589466 0.576934 0.995288 H\n0.665908 0.007143 0.537275 H\n0.334092 0.507143 0.962725 H\n0.334092 0.992857 0.462725 H\n0.665908 0.492857 0.037275 H\n0.557492 0.994937 0.390538 H\n0.442508 0.494937 0.109462 H\n0.442508 0.005063 0.609462 H\n0.557492 0.505063 0.890538 H\n0.941778 0.877102 0.545539 H\n0.058222 0.377102 0.954461 H\n0.058222 0.122898 0.454461 H\n0.941778 0.622898 0.045539 H\n0.902950 0.938597 0.629357 H\n0.097050 0.438597 0.870643 H\n0.097050 0.061403 0.370643 H\n0.902950 0.561403 0.129357 H\n0.840610 0.850117 0.599448 H\n0.159390 0.350117 0.900552 H\n0.159390 0.149883 0.400552 H\n0.840610 0.649883 0.099448 H\n0.876198 0.003228 0.362336 H\n0.123802 0.503228 0.137664 H\n0.123802 0.996772 0.637664 H\n0.876198 0.496772 0.862336 H\n0.733465 0.042658 0.304596 H\n0.266535 0.542658 0.195404 H\n0.266535 0.957342 0.695404 H\n0.733465 0.457342 0.804596 H\n0.834397 0.055529 0.454540 H\n0.165603 0.555529 0.045460 H\n0.165603 0.944471 0.545460 H\n0.834397 0.444471 0.954540 H\n0.369294 0.001501 0.074902 C\n0.630706 0.501501 0.425098 C\n0.630706 0.998499 0.925098 C\n0.369294 0.498499 0.574902 C\n0.169114 0.900708 0.932584 C\n0.830886 0.400708 0.567416 C\n0.830886 0.099292 0.067416 C\n0.169114 0.599292 0.432584 C\n0.171090 0.974749 0.144937 C\n0.828910 0.474749 0.355063 C\n0.828910 0.025251 0.855063 C\n0.171090 0.525251 0.644937 C\n0.299347 0.809196 0.376971 C\n0.700653 0.309196 0.123029 C\n0.700653 0.190804 0.623029 C\n0.299347 0.690804 0.876971 C\n0.402985 0.708065 0.261895 C\n0.597015 0.208065 0.238105 C\n0.597015 0.291935 0.738105 C\n0.402985 0.791935 0.761895 C\n0.151082 0.757198 0.128604 C\n0.848918 0.257198 0.371396 C\n0.848918 0.242802 0.871396 C\n0.151082 0.742802 0.628604 C\n0.883521 0.844609 0.256259 C\n0.116479 0.344609 0.243741 C\n0.116479 0.155391 0.743741 C\n0.883521 0.655391 0.756259 C\n0.799133 0.721471 0.357040 C\n0.200867 0.221471 0.142960 C\n0.200867 0.278529 0.642960 C\n0.799133 0.778529 0.857040 C\n0.645535 0.776511 0.108217 C\n0.354465 0.276511 0.391783 C\n0.354465 0.223489 0.891783 C\n0.645535 0.723489 0.608217 C\n0.628102 0.967118 0.465549 C\n0.371898 0.467118 0.034451 C\n0.371898 0.032882 0.534451 C\n0.628102 0.532882 0.965549 C\n0.868593 0.895533 0.561862 C\n0.131407 0.395533 0.938138 C\n0.131407 0.104467 0.438138 C\n0.868593 0.604467 0.061862 C\n0.802437 0.015854 0.381617 C\n0.197563 0.515854 0.118383 C\n0.197563 0.984146 0.618383 C\n0.802437 0.484146 0.881617 C\n0.354158 0.860961 0.180566 N\n0.645842 0.360961 0.319434 N\n0.645842 0.139039 0.819434 N\n0.354158 0.639039 0.680566 N\n0.679027 0.868620 0.312075 N\n0.320973 0.368620 0.187925 N\n0.320973 0.131380 0.687925 N\n0.679027 0.631380 0.812075 N\n",
"nsites": 220,
"nelements": 5,
"elements": [
"Zn",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-Zn",
"density": 0.9620358165880409,
"density_atomic": 0.08251189936634667,
"volume": 2666.2820961521734,
"volume_molar": 7.298511858589201,
"formula_full": "Zn4 Si16 H144 C48 N8",
"formula_reduced": "ZnSi4H36(C6N)2",
"formula_anonymous": "AB2C4D12E36",
"energy": -1145.96336519,
"energy_per_atom": -5.208924387227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1143.07536519,
"band_gap": 3.7359,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2362432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.312000Z",
"spacegroup": 14
},
{
"id": "mp-1203711",
"created_at": "2022-09-04T14:41:28.758768Z",
"structure_string": "Tb12 H88 N16 O102\n1.0\n11.617810 0.000000 0.000000\n-4.526659 10.897467 0.000000\n-0.175735 -0.461013 16.744850\nTb H N O\n12 88 16 102\ndirect\n0.800974 0.977081 0.067677 Tb\n0.199026 0.022919 0.932323 Tb\n0.877762 0.896067 0.877468 Tb\n0.122238 0.103933 0.122532 Tb\n0.982015 0.794380 0.049576 Tb\n0.017985 0.205620 0.950424 Tb\n0.292800 0.984910 0.551053 Tb\n0.707200 0.015090 0.448947 Tb\n0.392772 0.874600 0.377626 Tb\n0.607228 0.125400 0.622374 Tb\n0.476188 0.806097 0.568332 Tb\n0.523812 0.193903 0.431668 Tb\n0.724093 0.725185 0.996360 H\n0.275907 0.274815 0.003640 H\n0.745198 0.063331 0.916008 H\n0.254802 0.936669 0.083992 H\n0.045072 0.766652 0.876401 H\n0.954928 0.233348 0.123599 H\n0.923357 0.892272 0.199793 H\n0.076643 0.107728 0.800207 H\n0.676379 0.832898 0.210898 H\n0.323621 0.167102 0.789102 H\n0.593385 0.746111 0.140409 H\n0.406615 0.253889 0.859591 H\n0.512246 0.875168 0.041719 H\n0.487754 0.124832 0.958281 H\n0.575741 0.866776 0.957236 H\n0.424259 0.133224 0.042764 H\n0.625272 0.875188 0.813374 H\n0.374728 0.124812 0.186626 H\n0.590990 0.742049 0.848153 H\n0.409010 0.257951 0.151847 H\n0.802952 0.621006 0.874074 H\n0.197048 0.378994 0.125926 H\n0.743541 0.646014 0.790509 H\n0.256459 0.353986 0.209491 H\n0.822713 0.527612 0.001584 H\n0.177287 0.472388 0.998416 H\n0.944633 0.571376 0.947392 H\n0.055367 0.428624 0.052608 H\n0.762338 0.687843 0.154689 H\n0.237662 0.312157 0.845311 H\n0.821453 0.584819 0.158112 H\n0.178547 0.415181 0.841888 H\n0.513818 0.520811 0.868654 H\n0.486182 0.479189 0.131346 H\n0.432900 0.551657 0.805281 H\n0.567100 0.448343 0.194719 H\n0.407611 0.618137 0.059153 H\n0.592389 0.381863 0.940847 H\n0.396287 0.633320 0.150969 H\n0.603713 0.366680 0.849031 H\n0.701803 0.327154 0.034548 H\n0.298197 0.672846 0.965452 H\n0.625715 0.401099 0.072959 H\n0.374285 0.598901 0.927041 H\n0.222777 0.725138 0.500339 H\n0.777223 0.274862 0.499661 H\n0.259879 0.040841 0.380736 H\n0.740121 0.959159 0.619264 H\n0.564754 0.745400 0.419524 H\n0.435246 0.254600 0.580476 H\n0.392118 0.932120 0.700193 H\n0.607882 0.067880 0.299807 H\n0.090751 0.841975 0.671723 H\n0.909249 0.158025 0.328277 H\n0.177179 0.767577 0.651810 H\n0.822821 0.232423 0.348190 H\n0.048099 0.930314 0.452106 H\n0.951901 0.069686 0.547894 H\n0.017714 0.813662 0.504416 H\n0.982286 0.186338 0.495584 H\n0.136704 0.768351 0.284863 H\n0.863296 0.231649 0.715137 H\n0.114504 0.801711 0.375184 H\n0.885496 0.198289 0.624816 H\n0.241302 0.593150 0.348170 H\n0.758698 0.406850 0.651830 H\n0.387425 0.625882 0.329157 H\n0.612575 0.374118 0.670843 H\n0.379565 0.519782 0.541838 H\n0.620435 0.480218 0.458162 H\n0.361242 0.587667 0.462290 H\n0.638758 0.412333 0.537710 H\n0.301334 0.692358 0.712096 H\n0.698666 0.307642 0.287904 H\n0.244927 0.601565 0.639110 H\n0.755073 0.398435 0.360890 H\n0.814283 0.692473 0.537858 H\n0.185717 0.307527 0.462142 H\n0.897542 0.626291 0.573465 H\n0.102458 0.373709 0.426535 H\n0.883276 0.593914 0.435348 H\n0.116724 0.406086 0.564652 H\n0.865111 0.590359 0.341957 H\n0.134889 0.409641 0.658043 H\n0.053672 0.427861 0.300155 H\n0.946328 0.572139 0.699845 H\n0.019975 0.508813 0.363125 H\n0.980025 0.491187 0.636875 H\n0.681408 0.132937 0.145396 N\n0.318592 0.867063 0.854604 N\n0.910303 0.908410 0.700628 N\n0.089697 0.091590 0.299372 N\n0.137917 0.686713 0.135052 N\n0.862083 0.313287 0.864948 N\n0.178328 0.128279 0.643797 N\n0.821672 0.871721 0.356203 N\n0.405463 0.898473 0.201542 N\n0.594537 0.101527 0.798458 N\n0.635622 0.691063 0.644074 N\n0.364378 0.308937 0.355926 N\n0.903655 0.417809 0.173368 N\n0.096345 0.582191 0.826632 N\n0.410075 0.413511 0.679373 N\n0.589925 0.586489 0.320627 N\n0.000000 0.000000 0.000000 O\n0.796243 0.802025 0.996951 O\n0.203757 0.197975 0.003049 O\n0.816861 0.047224 0.936144 O\n0.183139 0.952776 0.063856 O\n0.036906 0.829640 0.913124 O\n0.963094 0.170360 0.086876 O\n0.945247 0.925432 0.146536 O\n0.054753 0.074568 0.853464 O\n0.679625 0.803457 0.156051 O\n0.320375 0.196543 0.843949 O\n0.589522 0.884091 0.014985 O\n0.410478 0.115909 0.985015 O\n0.643037 0.831044 0.857630 O\n0.356963 0.168956 0.142370 O\n0.782562 0.680315 0.842360 O\n0.217438 0.319685 0.157640 O\n0.881513 0.597931 0.972323 O\n0.118487 0.402069 0.027677 O\n0.815943 0.653261 0.126865 O\n0.184057 0.346739 0.873135 O\n0.480496 0.584311 0.855570 O\n0.519504 0.415689 0.144430 O\n0.450614 0.618432 0.111559 O\n0.549386 0.381568 0.888441 O\n0.676109 0.396263 0.026243 O\n0.323891 0.603737 0.973757 O\n0.704661 0.146000 0.071195 O\n0.295339 0.854000 0.928805 O\n0.712591 0.053623 0.181688 O\n0.287409 0.946377 0.818312 O\n0.630016 0.193288 0.181848 O\n0.369984 0.806712 0.818152 O\n0.977937 0.866636 0.741680 O\n0.022063 0.133364 0.258320 O\n0.831403 0.939902 0.738475 O\n0.168597 0.060098 0.261525 O\n0.919829 0.917994 0.626883 O\n0.080171 0.082006 0.373117 O\n0.081150 0.744096 0.174809 O\n0.918850 0.255904 0.825191 O\n0.128053 0.686393 0.059015 O\n0.871947 0.313607 0.940985 O\n0.198138 0.634630 0.169611 O\n0.801862 0.365370 0.830389 O\n0.500000 0.000000 0.500000 O\n0.296799 0.800091 0.498694 O\n0.703201 0.199909 0.501306 O\n0.325875 0.033675 0.414333 O\n0.674125 0.966325 0.585667 O\n0.547735 0.817830 0.437146 O\n0.452265 0.182170 0.562854 O\n0.425887 0.950354 0.646696 O\n0.574113 0.049646 0.353304 O\n0.146843 0.829249 0.631885 O\n0.853157 0.170751 0.368115 O\n0.086174 0.877800 0.475771 O\n0.913826 0.122200 0.524229 O\n0.171932 0.782655 0.339690 O\n0.828068 0.217345 0.660310 O\n0.328526 0.646795 0.363644 O\n0.671474 0.353205 0.636356 O\n0.375214 0.595338 0.520707 O\n0.624786 0.404662 0.479293 O\n0.291767 0.689440 0.653907 O\n0.708233 0.310560 0.346093 O\n0.887311 0.672513 0.526726 O\n0.112689 0.327487 0.473274 O\n0.890926 0.550469 0.385044 O\n0.109074 0.449531 0.614956 O\n0.084374 0.475014 0.350386 O\n0.915626 0.524986 0.649614 O\n0.165082 0.111238 0.567917 O\n0.834918 0.888762 0.432083 O\n0.255584 0.090787 0.678421 O\n0.744416 0.909213 0.321579 O\n0.117505 0.177229 0.682384 O\n0.882495 0.822771 0.317616 O\n0.448280 0.829043 0.238595 O\n0.551720 0.170957 0.761405 O\n0.362625 0.964313 0.243796 O\n0.637375 0.035687 0.756204 O\n0.403779 0.901577 0.126895 O\n0.596221 0.098423 0.873105 O\n0.556552 0.723776 0.680920 O\n0.443448 0.276224 0.319080 O\n0.645385 0.708546 0.569064 O\n0.354615 0.291454 0.430936 O\n0.700480 0.643871 0.679570 O\n0.299520 0.356129 0.320430 O\n0.837684 0.463582 0.211790 O\n0.162316 0.536418 0.788210 O\n0.935083 0.451071 0.103040 O\n0.064917 0.548929 0.896960 O\n0.936977 0.337962 0.205723 O\n0.063023 0.662038 0.794277 O\n0.341048 0.458469 0.714385 O\n0.658952 0.541531 0.285615 O\n0.400375 0.394304 0.603649 O\n0.599625 0.605696 0.396351 O\n0.488874 0.386476 0.719232 O\n0.511126 0.613524 0.280768 O\n",
"nsites": 218,
"nelements": 4,
"elements": [
"Tb",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Tb",
"density": 3.01708293435587,
"density_atomic": 0.10283131744691872,
"volume": 2119.976729001173,
"volume_molar": 5.856329481637358,
"formula_full": "Tb12 H88 N16 O102",
"formula_reduced": "Tb6H44N8O51",
"formula_anonymous": "A6B8C44D51",
"energy": -1331.50186681,
"energy_per_atom": -6.1078067284862385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1261.42786681,
"band_gap": 3.0702000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3577836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.698000Z",
"spacegroup": 2
},
{
"id": "mp-1196871",
"created_at": "2022-09-04T14:40:25.053579Z",
"structure_string": "K1 Cu24 Ag9 H48 Pb26 Cl62 O48\n1.0\n15.493606 0.000000 0.000000\n0.000000 15.493606 0.000000\n0.000000 0.000000 15.493606\nK Cu Ag H Pb Cl O\n1 24 9 48 26 62 48\ndirect\n0.500000 0.500000 0.500000 K\n0.094103 0.256090 0.743910 Cu\n0.256090 0.256090 0.905897 Cu\n0.256090 0.094103 0.743910 Cu\n0.094103 0.743910 0.256090 Cu\n0.256090 0.743910 0.094103 Cu\n0.256090 0.905897 0.256090 Cu\n0.905897 0.256090 0.256090 Cu\n0.743910 0.256090 0.094103 Cu\n0.743910 0.094103 0.256090 Cu\n0.905897 0.743910 0.743910 Cu\n0.743910 0.743910 0.905897 Cu\n0.743910 0.905897 0.743910 Cu\n0.905897 0.743910 0.256090 Cu\n0.743910 0.743910 0.094103 Cu\n0.743910 0.905897 0.256090 Cu\n0.905897 0.256090 0.743910 Cu\n0.743910 0.256090 0.905897 Cu\n0.743910 0.094103 0.743910 Cu\n0.094103 0.743910 0.743910 Cu\n0.256090 0.743910 0.905897 Cu\n0.256090 0.905897 0.743910 Cu\n0.094103 0.256090 0.256090 Cu\n0.256090 0.256090 0.094103 Cu\n0.256090 0.094103 0.256090 Cu\n0.000000 0.154920 0.000000 Ag\n0.154920 0.000000 0.000000 Ag\n0.000000 0.000000 0.845080 Ag\n0.000000 0.845080 0.000000 Ag\n0.000000 0.000000 0.154920 Ag\n0.845080 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.148147 0.335170 0.000000 H\n0.335170 0.000000 0.851853 H\n0.000000 0.148147 0.664830 H\n0.148147 0.000000 0.664830 H\n0.335170 0.148147 0.000000 H\n0.000000 0.335170 0.851853 H\n0.148147 0.664830 0.000000 H\n0.335170 0.000000 0.148147 H\n0.000000 0.851853 0.335170 H\n0.148147 0.000000 0.335170 H\n0.335170 0.851853 0.000000 H\n0.000000 0.664830 0.148147 H\n0.851853 0.335170 0.000000 H\n0.664830 0.000000 0.148147 H\n0.000000 0.148147 0.335170 H\n0.851853 0.000000 0.335170 H\n0.664830 0.148147 0.000000 H\n0.000000 0.335170 0.148147 H\n0.851853 0.664830 0.000000 H\n0.664830 0.000000 0.851853 H\n0.000000 0.851853 0.664830 H\n0.851853 0.000000 0.664830 H\n0.664830 0.851853 0.000000 H\n0.000000 0.664830 0.851853 H\n0.367177 0.166523 0.833477 H\n0.166523 0.166523 0.632823 H\n0.166523 0.367177 0.833477 H\n0.367177 0.833477 0.166523 H\n0.166523 0.833477 0.367177 H\n0.166523 0.632823 0.166523 H\n0.632823 0.166523 0.166523 H\n0.833477 0.166523 0.367177 H\n0.833477 0.367177 0.166523 H\n0.632823 0.833477 0.833477 H\n0.833477 0.833477 0.632823 H\n0.833477 0.632823 0.833477 H\n0.632823 0.833477 0.166523 H\n0.833477 0.833477 0.367177 H\n0.833477 0.632823 0.166523 H\n0.632823 0.166523 0.833477 H\n0.833477 0.166523 0.632823 H\n0.833477 0.367177 0.833477 H\n0.367177 0.833477 0.833477 H\n0.166523 0.833477 0.632823 H\n0.166523 0.632823 0.833477 H\n0.367177 0.166523 0.166523 H\n0.166523 0.166523 0.367177 H\n0.166523 0.367177 0.166523 H\n0.500000 0.500000 0.776189 Pb\n0.500000 0.223811 0.500000 Pb\n0.223811 0.500000 0.500000 Pb\n0.500000 0.500000 0.223811 Pb\n0.500000 0.776189 0.500000 Pb\n0.776189 0.500000 0.500000 Pb\n0.303835 0.303835 0.696165 Pb\n0.303835 0.696165 0.303835 Pb\n0.696165 0.303835 0.303835 Pb\n0.696165 0.696165 0.696165 Pb\n0.696165 0.696165 0.303835 Pb\n0.696165 0.303835 0.696165 Pb\n0.303835 0.696165 0.696165 Pb\n0.303835 0.303835 0.303835 Pb\n0.000000 0.500000 0.724833 Pb\n0.500000 0.275167 0.000000 Pb\n0.275167 0.000000 0.500000 Pb\n0.000000 0.275167 0.500000 Pb\n0.500000 0.000000 0.724833 Pb\n0.275167 0.500000 0.000000 Pb\n0.000000 0.500000 0.275167 Pb\n0.500000 0.724833 0.000000 Pb\n0.000000 0.724833 0.500000 Pb\n0.500000 0.000000 0.275167 Pb\n0.724833 0.000000 0.500000 Pb\n0.724833 0.500000 0.000000 Pb\n0.120827 0.120827 0.879173 Cl\n0.120827 0.879173 0.120827 Cl\n0.879173 0.120827 0.120827 Cl\n0.879173 0.879173 0.879173 Cl\n0.879173 0.879173 0.120827 Cl\n0.879173 0.120827 0.879173 Cl\n0.120827 0.879173 0.879173 Cl\n0.120827 0.120827 0.120827 Cl\n0.121266 0.385689 0.614311 Cl\n0.385689 0.385689 0.878734 Cl\n0.385689 0.121266 0.614311 Cl\n0.121266 0.614311 0.385689 Cl\n0.385689 0.614311 0.121266 Cl\n0.385689 0.878734 0.385689 Cl\n0.878734 0.385689 0.385689 Cl\n0.614311 0.385689 0.121266 Cl\n0.614311 0.121266 0.385689 Cl\n0.878734 0.614311 0.614311 Cl\n0.614311 0.614311 0.878734 Cl\n0.614311 0.878734 0.614311 Cl\n0.878734 0.614311 0.385689 Cl\n0.614311 0.614311 0.121266 Cl\n0.614311 0.878734 0.385689 Cl\n0.878734 0.385689 0.614311 Cl\n0.614311 0.385689 0.878734 Cl\n0.614311 0.121266 0.614311 Cl\n0.121266 0.614311 0.614311 Cl\n0.385689 0.614311 0.878734 Cl\n0.385689 0.878734 0.614311 Cl\n0.121266 0.385689 0.385689 Cl\n0.385689 0.385689 0.121266 Cl\n0.385689 0.121266 0.385689 Cl\n0.000000 0.332271 0.000000 Cl\n0.332271 0.000000 0.000000 Cl\n0.000000 0.000000 0.667729 Cl\n0.000000 0.667729 0.000000 Cl\n0.000000 0.000000 0.332271 Cl\n0.667729 0.000000 0.000000 Cl\n0.132789 0.500000 0.867211 Cl\n0.500000 0.132789 0.867211 Cl\n0.132789 0.132789 0.500000 Cl\n0.132789 0.500000 0.132789 Cl\n0.500000 0.867211 0.132789 Cl\n0.132789 0.867211 0.500000 Cl\n0.867211 0.500000 0.132789 Cl\n0.500000 0.132789 0.132789 Cl\n0.867211 0.132789 0.500000 Cl\n0.867211 0.500000 0.867211 Cl\n0.500000 0.867211 0.867211 Cl\n0.867211 0.867211 0.500000 Cl\n0.331710 0.500000 0.668290 Cl\n0.500000 0.331710 0.668290 Cl\n0.331710 0.331710 0.500000 Cl\n0.331710 0.500000 0.331710 Cl\n0.500000 0.668290 0.331710 Cl\n0.331710 0.668290 0.500000 Cl\n0.668290 0.500000 0.331710 Cl\n0.500000 0.331710 0.331710 Cl\n0.668290 0.331710 0.500000 Cl\n0.668290 0.500000 0.668290 Cl\n0.500000 0.668290 0.668290 Cl\n0.668290 0.668290 0.500000 Cl\n0.211769 0.330797 0.000000 O\n0.330797 0.000000 0.788231 O\n0.000000 0.211769 0.669203 O\n0.211769 0.000000 0.669203 O\n0.330797 0.211769 0.000000 O\n0.000000 0.330797 0.788231 O\n0.211769 0.669203 0.000000 O\n0.330797 0.000000 0.211769 O\n0.000000 0.788231 0.330797 O\n0.211769 0.000000 0.330797 O\n0.330797 0.788231 0.000000 O\n0.000000 0.669203 0.211769 O\n0.788231 0.330797 0.000000 O\n0.669203 0.000000 0.211769 O\n0.000000 0.211769 0.330797 O\n0.788231 0.000000 0.330797 O\n0.669203 0.211769 0.000000 O\n0.000000 0.330797 0.211769 O\n0.788231 0.669203 0.000000 O\n0.669203 0.000000 0.788231 O\n0.000000 0.788231 0.669203 O\n0.788231 0.000000 0.669203 O\n0.669203 0.788231 0.000000 O\n0.000000 0.669203 0.788231 O\n0.309608 0.186196 0.813804 O\n0.186196 0.186196 0.690392 O\n0.186196 0.309608 0.813804 O\n0.309608 0.813804 0.186196 O\n0.186196 0.813804 0.309608 O\n0.186196 0.690392 0.186196 O\n0.690392 0.186196 0.186196 O\n0.813804 0.186196 0.309608 O\n0.813804 0.309608 0.186196 O\n0.690392 0.813804 0.813804 O\n0.813804 0.813804 0.690392 O\n0.813804 0.690392 0.813804 O\n0.690392 0.813804 0.186196 O\n0.813804 0.813804 0.309608 O\n0.813804 0.690392 0.186196 O\n0.690392 0.186196 0.813804 O\n0.813804 0.186196 0.690392 O\n0.813804 0.309608 0.813804 O\n0.309608 0.813804 0.813804 O\n0.186196 0.813804 0.690392 O\n0.186196 0.690392 0.813804 O\n0.309608 0.186196 0.186196 O\n0.186196 0.186196 0.309608 O\n0.186196 0.309608 0.186196 O\n",
"nsites": 218,
"nelements": 7,
"elements": [
"K",
"Cu",
"Ag",
"H",
"Pb",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-Cu-H-K-O-Pb",
"density": 4.88288013812943,
"density_atomic": 0.058613677495429624,
"volume": 3719.2684253090665,
"volume_molar": 10.274292652034287,
"formula_full": "K1 Cu24 Ag9 H48 Pb26 Cl62 O48",
"formula_reduced": "KCu24Ag9H48Pb26(Cl31O24)2",
"formula_anonymous": "AB9C24D26E48F48G62",
"energy": -1006.87757506,
"energy_per_atom": -4.6187044727522935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -935.83357506,
"band_gap": 0.0312000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9840801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.947000Z",
"spacegroup": 221
},
{
"id": "mp-1197637",
"created_at": "2022-09-04T14:45:19.436949Z",
"structure_string": "Sm12 H88 N16 O102\n1.0\n11.745014 0.000000 0.000000\n-4.521291 10.999649 0.000000\n-0.201870 -0.469323 16.891049\nSm H N O\n12 88 16 102\ndirect\n0.799615 0.977400 0.069223 Sm\n0.200385 0.022600 0.930777 Sm\n0.875290 0.894934 0.875610 Sm\n0.124710 0.105066 0.124390 Sm\n0.982135 0.791313 0.049809 Sm\n0.017865 0.208687 0.950191 Sm\n0.290750 0.985566 0.551087 Sm\n0.709250 0.014434 0.448913 Sm\n0.391908 0.872165 0.376137 Sm\n0.608092 0.127835 0.623863 Sm\n0.476150 0.803482 0.570049 Sm\n0.523850 0.196518 0.429951 Sm\n0.723409 0.724256 0.996308 H\n0.276591 0.275744 0.003692 H\n0.743785 0.064337 0.916465 H\n0.256215 0.935663 0.083535 H\n0.044027 0.764591 0.875515 H\n0.955973 0.235409 0.124485 H\n0.923894 0.891088 0.200904 H\n0.076106 0.108912 0.799096 H\n0.675370 0.829270 0.212222 H\n0.324630 0.170730 0.787778 H\n0.592447 0.744480 0.142180 H\n0.407553 0.255520 0.857820 H\n0.509917 0.874201 0.040941 H\n0.490083 0.125799 0.959059 H\n0.572943 0.866013 0.957560 H\n0.427057 0.133987 0.042440 H\n0.620313 0.873231 0.813849 H\n0.379687 0.126769 0.186151 H\n0.587493 0.740994 0.847746 H\n0.412507 0.259006 0.152254 H\n0.799420 0.616655 0.872526 H\n0.200580 0.383345 0.127474 H\n0.741696 0.641433 0.789527 H\n0.258304 0.358567 0.210473 H\n0.821063 0.523847 0.000092 H\n0.178937 0.476153 0.999908 H\n0.941400 0.566708 0.946429 H\n0.058600 0.433292 0.053571 H\n0.760561 0.684864 0.155558 H\n0.239439 0.315136 0.844442 H\n0.818404 0.582150 0.158715 H\n0.181596 0.417850 0.841285 H\n0.512906 0.521257 0.868825 H\n0.487094 0.478743 0.131175 H\n0.432201 0.550830 0.806006 H\n0.567799 0.449170 0.193994 H\n0.408627 0.618679 0.059573 H\n0.591373 0.381321 0.940427 H\n0.396541 0.633325 0.150359 H\n0.603459 0.366675 0.849641 H\n0.700568 0.326636 0.034787 H\n0.299432 0.673364 0.965213 H\n0.626597 0.401369 0.072451 H\n0.373403 0.598631 0.927549 H\n0.222210 0.724103 0.500630 H\n0.777790 0.275897 0.499370 H\n0.259813 0.040639 0.378518 H\n0.740187 0.959361 0.621482 H\n0.565002 0.743193 0.419737 H\n0.434998 0.256807 0.580263 H\n0.391227 0.933383 0.701115 H\n0.608773 0.066617 0.298885 H\n0.088781 0.839755 0.672577 H\n0.911219 0.160245 0.327423 H\n0.174693 0.766151 0.653453 H\n0.825307 0.233849 0.346547 H\n0.044300 0.926516 0.451277 H\n0.955700 0.073484 0.548723 H\n0.016173 0.811737 0.503375 H\n0.983827 0.188263 0.496625 H\n0.133165 0.764788 0.283979 H\n0.866835 0.235212 0.716021 H\n0.111347 0.798753 0.373312 H\n0.888653 0.201247 0.626688 H\n0.239779 0.588456 0.348613 H\n0.760221 0.411544 0.651387 H\n0.383936 0.619608 0.329789 H\n0.616064 0.380392 0.670211 H\n0.377667 0.515100 0.541568 H\n0.622333 0.484900 0.458432 H\n0.359763 0.582747 0.462867 H\n0.640237 0.417253 0.537133 H\n0.297890 0.688233 0.713018 H\n0.702110 0.311767 0.286982 H\n0.243101 0.599215 0.640339 H\n0.756899 0.400785 0.359661 H\n0.815929 0.691118 0.538484 H\n0.184071 0.308882 0.461516 H\n0.899406 0.626047 0.572773 H\n0.100594 0.373953 0.427227 H\n0.882364 0.593931 0.434037 H\n0.117636 0.406069 0.565963 H\n0.864076 0.592101 0.341589 H\n0.135924 0.407899 0.658411 H\n0.051368 0.428103 0.300598 H\n0.948632 0.571897 0.699402 H\n0.018621 0.509125 0.362706 H\n0.981379 0.490875 0.637294 H\n0.678823 0.134630 0.146728 N\n0.321177 0.865370 0.853272 N\n0.909797 0.906891 0.697740 N\n0.090203 0.093109 0.302260 N\n0.139808 0.683533 0.136241 N\n0.860192 0.316467 0.863759 N\n0.175656 0.129691 0.645420 N\n0.824344 0.870309 0.354580 N\n0.404603 0.897268 0.198901 N\n0.595397 0.102732 0.801099 N\n0.638351 0.686986 0.644340 N\n0.361649 0.313014 0.355660 N\n0.902995 0.417898 0.173157 N\n0.097005 0.582102 0.826843 N\n0.409698 0.412771 0.679870 N\n0.590302 0.587229 0.320130 N\n0.000000 0.000000 0.000000 O\n0.794601 0.800431 0.996851 O\n0.205399 0.199569 0.003149 O\n0.814951 0.048260 0.936099 O\n0.185049 0.951740 0.063901 O\n0.036088 0.827496 0.911661 O\n0.963912 0.172504 0.088339 O\n0.945951 0.924413 0.148203 O\n0.054049 0.075587 0.851797 O\n0.677754 0.800805 0.157570 O\n0.322246 0.199195 0.842430 O\n0.586778 0.883890 0.014731 O\n0.413222 0.116110 0.985269 O\n0.639186 0.829033 0.857018 O\n0.360814 0.170967 0.142982 O\n0.778859 0.675522 0.841343 O\n0.221141 0.324478 0.158657 O\n0.879576 0.593525 0.971403 O\n0.120424 0.406475 0.028597 O\n0.813566 0.650552 0.127926 O\n0.186434 0.349448 0.872074 O\n0.478830 0.583489 0.855903 O\n0.521170 0.416511 0.144097 O\n0.450515 0.618356 0.111591 O\n0.549485 0.381644 0.888409 O\n0.675701 0.395479 0.026050 O\n0.324299 0.604521 0.973950 O\n0.704568 0.147975 0.073542 O\n0.295432 0.852025 0.926458 O\n0.706215 0.054202 0.183408 O\n0.293785 0.945798 0.816592 O\n0.628538 0.195971 0.181855 O\n0.371462 0.804029 0.818145 O\n0.975972 0.866152 0.740006 O\n0.024028 0.133848 0.259994 O\n0.828655 0.935993 0.733292 O\n0.171345 0.064007 0.266708 O\n0.923091 0.917829 0.624991 O\n0.076909 0.082171 0.375009 O\n0.082322 0.739520 0.175383 O\n0.917678 0.260480 0.824617 O\n0.130900 0.683142 0.060859 O\n0.869100 0.316858 0.939141 O\n0.199972 0.632610 0.170969 O\n0.800028 0.367390 0.829031 O\n0.500000 0.000000 0.500000 O\n0.295572 0.798085 0.498934 O\n0.704428 0.201915 0.501066 O\n0.324647 0.033799 0.412633 O\n0.675353 0.966201 0.587367 O\n0.548028 0.815094 0.437259 O\n0.451972 0.184906 0.562741 O\n0.425201 0.950778 0.648151 O\n0.574799 0.049222 0.351849 O\n0.145222 0.827679 0.633548 O\n0.854778 0.172321 0.366452 O\n0.083368 0.875758 0.475201 O\n0.916632 0.124242 0.524799 O\n0.168746 0.780739 0.338247 O\n0.831254 0.219261 0.661753 O\n0.326073 0.641148 0.363783 O\n0.673927 0.358852 0.636217 O\n0.374718 0.590673 0.520656 O\n0.625282 0.409327 0.479344 O\n0.289906 0.686131 0.655227 O\n0.710094 0.313869 0.344773 O\n0.887830 0.671242 0.526508 O\n0.112170 0.328758 0.473492 O\n0.889922 0.551793 0.383813 O\n0.110078 0.448207 0.616187 O\n0.081539 0.474370 0.350566 O\n0.918461 0.525630 0.649434 O\n0.161536 0.113227 0.570230 O\n0.838464 0.886773 0.429770 O\n0.253635 0.093632 0.679148 O\n0.746365 0.906368 0.320852 O\n0.114925 0.176932 0.684272 O\n0.885075 0.823068 0.315728 O\n0.446395 0.827441 0.235111 O\n0.553605 0.172559 0.764889 O\n0.362645 0.962892 0.240949 O\n0.637355 0.037108 0.759051 O\n0.403016 0.901091 0.124900 O\n0.596984 0.098909 0.875100 O\n0.557951 0.715125 0.681619 O\n0.442049 0.284875 0.318381 O\n0.647883 0.706909 0.570210 O\n0.352117 0.293091 0.429790 O\n0.704934 0.641867 0.678577 O\n0.295066 0.358133 0.321423 O\n0.835756 0.461604 0.210752 O\n0.164244 0.538396 0.789248 O\n0.935873 0.452509 0.104028 O\n0.064127 0.547491 0.895972 O\n0.936208 0.338778 0.205292 O\n0.063792 0.661222 0.794708 O\n0.339898 0.454923 0.715176 O\n0.660102 0.545077 0.284824 O\n0.398259 0.392393 0.604904 O\n0.601741 0.607607 0.395096 O\n0.490929 0.389666 0.718555 O\n0.509071 0.610334 0.281445 O\n",
"nsites": 218,
"nelements": 4,
"elements": [
"Sm",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Sm",
"density": 2.8528769990979783,
"density_atomic": 0.09990046415290504,
"volume": 2182.1720434284957,
"volume_molar": 6.028140921129925,
"formula_full": "Sm12 H88 N16 O102",
"formula_reduced": "Sm6H44N8O51",
"formula_anonymous": "A6B8C44D51",
"energy": -1330.71752865,
"energy_per_atom": -6.104208847018349,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1260.64352865,
"band_gap": 3.0493,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3311594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.293000Z",
"spacegroup": 2
},
{
"id": "mp-1200341",
"created_at": "2022-09-04T14:41:14.955384Z",
"structure_string": "P24 S24 N24 Cl96 O48\n1.0\n-15.552683 0.000000 0.488441\n-0.009144 0.000000 -17.469346\n0.000000 -19.448494 0.000000\nP S N Cl O\n24 24 24 96 48\ndirect\n0.953636 0.622694 0.640751 P\n0.046364 0.877306 0.140751 P\n0.046364 0.377306 0.359249 P\n0.953636 0.122694 0.859249 P\n0.380550 0.558581 0.112426 P\n0.619450 0.941419 0.612426 P\n0.619450 0.441419 0.887574 P\n0.380550 0.058581 0.387574 P\n0.277792 0.754352 0.888037 P\n0.722208 0.745648 0.388037 P\n0.722208 0.245648 0.111963 P\n0.277792 0.254352 0.611963 P\n0.548615 0.397484 0.385273 P\n0.451385 0.102516 0.885273 P\n0.451385 0.602516 0.614727 P\n0.548615 0.897484 0.114727 P\n0.122641 0.467548 0.868173 P\n0.877359 0.032452 0.368173 P\n0.877359 0.532452 0.131827 P\n0.122641 0.967548 0.631827 P\n0.777215 0.266762 0.633327 P\n0.222785 0.233238 0.133327 P\n0.222785 0.733238 0.366673 P\n0.777215 0.766762 0.866673 P\n0.132542 0.583920 0.633435 S\n0.867458 0.916080 0.133435 S\n0.867458 0.416080 0.366565 S\n0.132542 0.083920 0.866565 S\n0.195097 0.545004 0.112335 S\n0.804903 0.954996 0.612335 S\n0.804903 0.454996 0.887665 S\n0.195097 0.045004 0.387665 S\n0.462263 0.759585 0.877157 S\n0.537737 0.740415 0.377157 S\n0.537737 0.240415 0.122843 S\n0.462263 0.259585 0.622843 S\n0.365134 0.411045 0.378380 S\n0.634866 0.088955 0.878380 S\n0.634866 0.588955 0.621620 S\n0.365134 0.911045 0.121620 S\n0.306934 0.473530 0.886482 S\n0.693066 0.026470 0.386482 S\n0.693066 0.526470 0.113518 S\n0.306934 0.973530 0.613518 S\n0.962666 0.265549 0.630121 S\n0.037334 0.234451 0.130121 S\n0.037334 0.734451 0.369879 S\n0.962666 0.765549 0.869879 S\n0.042334 0.596373 0.669823 N\n0.957666 0.903627 0.169823 N\n0.957666 0.403627 0.330177 N\n0.042334 0.096373 0.830177 N\n0.286815 0.579199 0.090206 N\n0.713185 0.920801 0.590206 N\n0.713185 0.420801 0.909794 N\n0.286815 0.079199 0.409794 N\n0.372335 0.744061 0.914369 N\n0.627665 0.755939 0.414369 N\n0.627665 0.255939 0.085631 N\n0.372335 0.244061 0.585631 N\n0.457840 0.421289 0.412459 N\n0.542160 0.078711 0.912459 N\n0.542160 0.578711 0.587541 N\n0.457840 0.921289 0.087541 N\n0.215759 0.505065 0.866251 N\n0.784241 0.994935 0.366251 N\n0.784241 0.494935 0.133749 N\n0.215759 0.005065 0.633749 N\n0.869876 0.259258 0.664484 N\n0.130124 0.240742 0.164484 N\n0.130124 0.740742 0.335516 N\n0.869876 0.759258 0.835516 N\n0.177841 0.696240 0.613125 Cl\n0.822159 0.803760 0.113125 Cl\n0.822159 0.303760 0.386875 Cl\n0.177841 0.196240 0.886875 Cl\n0.945875 0.734789 0.622904 Cl\n0.054125 0.765211 0.122904 Cl\n0.054125 0.265211 0.377096 Cl\n0.945875 0.234789 0.877096 Cl\n0.866446 0.598307 0.712011 Cl\n0.133554 0.901693 0.212011 Cl\n0.133554 0.401693 0.287989 Cl\n0.866446 0.098307 0.787989 Cl\n0.912472 0.572595 0.554466 Cl\n0.087528 0.927405 0.054466 Cl\n0.087528 0.427405 0.445534 Cl\n0.912472 0.072595 0.945534 Cl\n0.169920 0.601823 0.204994 Cl\n0.830080 0.898177 0.704994 Cl\n0.830080 0.398177 0.795006 Cl\n0.169920 0.101823 0.295006 Cl\n0.419011 0.604630 0.201804 Cl\n0.580989 0.895370 0.701804 Cl\n0.580989 0.395370 0.798196 Cl\n0.419011 0.104630 0.298196 Cl\n0.459329 0.603042 0.042141 Cl\n0.540671 0.896958 0.542141 Cl\n0.540671 0.396958 0.957859 Cl\n0.459329 0.103042 0.457859 Cl\n0.406252 0.448328 0.119767 Cl\n0.593748 0.051672 0.619767 Cl\n0.593748 0.551672 0.880233 Cl\n0.406252 0.948328 0.380233 Cl\n0.487350 0.877016 0.893465 Cl\n0.512650 0.622984 0.393465 Cl\n0.512650 0.122984 0.106535 Cl\n0.487350 0.377016 0.606535 Cl\n0.242028 0.863187 0.882241 Cl\n0.757972 0.636813 0.382241 Cl\n0.757972 0.136813 0.117759 Cl\n0.242028 0.363187 0.617759 Cl\n0.199450 0.703661 0.955150 Cl\n0.800550 0.796339 0.455150 Cl\n0.800550 0.296339 0.044850 Cl\n0.199450 0.203661 0.544850 Cl\n0.248573 0.708625 0.796997 Cl\n0.751427 0.791375 0.296997 Cl\n0.751427 0.291375 0.203003 Cl\n0.248573 0.208625 0.703003 Cl\n0.330596 0.296025 0.397926 Cl\n0.669404 0.203975 0.897926 Cl\n0.669404 0.703975 0.602074 Cl\n0.330596 0.796025 0.102074 Cl\n0.569341 0.285244 0.387587 Cl\n0.430659 0.214756 0.887587 Cl\n0.430659 0.714756 0.612413 Cl\n0.569341 0.785244 0.112413 Cl\n0.635123 0.445548 0.447400 Cl\n0.364877 0.054452 0.947400 Cl\n0.364877 0.554452 0.552600 Cl\n0.635123 0.945548 0.052600 Cl\n0.579485 0.430068 0.290252 Cl\n0.420515 0.069932 0.790252 Cl\n0.420515 0.569932 0.709748 Cl\n0.579485 0.930068 0.209748 Cl\n0.328794 0.388359 0.812513 Cl\n0.671206 0.111641 0.312513 Cl\n0.671206 0.611641 0.187487 Cl\n0.328794 0.888359 0.687487 Cl\n0.094333 0.397593 0.789754 Cl\n0.905667 0.102407 0.289754 Cl\n0.905667 0.602407 0.210246 Cl\n0.094333 0.897593 0.710246 Cl\n0.041114 0.551739 0.861905 Cl\n0.958886 0.948261 0.361905 Cl\n0.958886 0.448261 0.138095 Cl\n0.041114 0.051739 0.638095 Cl\n0.090842 0.406911 0.951698 Cl\n0.909158 0.093089 0.451698 Cl\n0.909158 0.593089 0.048302 Cl\n0.090842 0.906911 0.548302 Cl\n0.982627 0.383383 0.614880 Cl\n0.017373 0.116617 0.114880 Cl\n0.017373 0.616617 0.385120 Cl\n0.982627 0.883383 0.885120 Cl\n0.745597 0.373909 0.611302 Cl\n0.254403 0.126091 0.111302 Cl\n0.254403 0.626091 0.388698 Cl\n0.745597 0.873909 0.888698 Cl\n0.695610 0.230001 0.704935 Cl\n0.304390 0.269999 0.204935 Cl\n0.304390 0.769999 0.295065 Cl\n0.695610 0.730001 0.795065 Cl\n0.749589 0.206019 0.549350 Cl\n0.250411 0.293981 0.049350 Cl\n0.250411 0.793981 0.450650 Cl\n0.749589 0.706019 0.950650 Cl\n0.191117 0.555446 0.683707 O\n0.808883 0.944554 0.183707 O\n0.808883 0.444554 0.316293 O\n0.191117 0.055446 0.816293 O\n0.125994 0.547297 0.567200 O\n0.874006 0.952703 0.067200 O\n0.874006 0.452703 0.432800 O\n0.125994 0.047297 0.932800 O\n0.132277 0.573170 0.065082 O\n0.867723 0.926830 0.565082 O\n0.867723 0.426830 0.934918 O\n0.132277 0.073170 0.434918 O\n0.193997 0.464819 0.129892 O\n0.806003 0.035181 0.629892 O\n0.806003 0.535181 0.870108 O\n0.193997 0.964819 0.370108 O\n0.527539 0.722632 0.916485 O\n0.472461 0.777368 0.416485 O\n0.472461 0.277368 0.083515 O\n0.527539 0.222632 0.583515 O\n0.459985 0.750954 0.803548 O\n0.540015 0.749046 0.303548 O\n0.540015 0.249046 0.196452 O\n0.459985 0.250954 0.696452 O\n0.305568 0.453918 0.418369 O\n0.694432 0.046082 0.918369 O\n0.694432 0.546082 0.581631 O\n0.305568 0.953918 0.081631 O\n0.365125 0.417990 0.304458 O\n0.634875 0.082010 0.804458 O\n0.634875 0.582010 0.695542 O\n0.365125 0.917990 0.195542 O\n0.371372 0.532096 0.872481 O\n0.628628 0.967904 0.372481 O\n0.628628 0.467904 0.127519 O\n0.371372 0.032096 0.627519 O\n0.307447 0.434269 0.951792 O\n0.692553 0.065731 0.451792 O\n0.692553 0.565731 0.048208 O\n0.307447 0.934269 0.548208 O\n0.025113 0.246003 0.681206 O\n0.974887 0.253997 0.181206 O\n0.974887 0.753997 0.318794 O\n0.025113 0.746003 0.818794 O\n0.966492 0.231657 0.562637 O\n0.033508 0.268343 0.062637 O\n0.033508 0.768343 0.437363 O\n0.966492 0.731657 0.937363 O\n",
"nsites": 216,
"nelements": 5,
"elements": [
"P",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-S",
"density": 1.8919523864709218,
"density_atomic": 0.04087696733611887,
"volume": 5284.149340725247,
"volume_molar": 14.73235700310585,
"formula_full": "P24 S24 N24 Cl96 O48",
"formula_reduced": "PSN(Cl2O)2",
"formula_anonymous": "ABCD2E4",
"energy": -1085.26426747,
"energy_per_atom": -5.0243716086574075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -984.68026747,
"band_gap": 3.9977,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.942000Z",
"spacegroup": 14
},
{
"id": "mp-1205213",
"created_at": "2022-09-04T14:47:39.371248Z",
"structure_string": "Si72 O144\n1.0\n14.436278 0.000000 0.000000\n-0.000000 14.509300 0.000000\n0.000000 0.000000 19.188616\nSi O\n72 144\ndirect\n0.260806 0.000000 0.232920 Si\n0.739194 0.000000 0.232920 Si\n0.260806 0.000000 0.767080 Si\n0.739194 0.000000 0.767080 Si\n0.275530 0.796164 0.197273 Si\n0.724470 0.203836 0.197273 Si\n0.275530 0.203836 0.802727 Si\n0.724470 0.796164 0.802727 Si\n0.724470 0.203836 0.802727 Si\n0.275530 0.796164 0.802727 Si\n0.724470 0.796164 0.197273 Si\n0.275530 0.203836 0.197273 Si\n0.388423 0.684655 0.080791 Si\n0.611577 0.315345 0.080791 Si\n0.388423 0.315345 0.919209 Si\n0.611577 0.684655 0.919209 Si\n0.611577 0.315345 0.919209 Si\n0.388423 0.684655 0.919209 Si\n0.611577 0.684655 0.080791 Si\n0.388423 0.315345 0.080791 Si\n0.390287 0.000000 0.349829 Si\n0.609713 0.000000 0.349829 Si\n0.390287 0.000000 0.650171 Si\n0.609713 0.000000 0.650171 Si\n0.350899 0.812672 0.424288 Si\n0.649101 0.187328 0.424288 Si\n0.350899 0.187328 0.575712 Si\n0.649101 0.812672 0.575712 Si\n0.649101 0.187328 0.575712 Si\n0.350899 0.812672 0.575712 Si\n0.649101 0.812672 0.424288 Si\n0.350899 0.187328 0.424288 Si\n0.398124 0.696533 0.306992 Si\n0.601876 0.303467 0.306992 Si\n0.398124 0.303467 0.693008 Si\n0.601876 0.696533 0.693008 Si\n0.601876 0.303467 0.693008 Si\n0.398124 0.696533 0.693008 Si\n0.601876 0.696533 0.306992 Si\n0.398124 0.303467 0.306992 Si\n0.299599 0.500000 0.133369 Si\n0.700401 0.500000 0.133369 Si\n0.299599 0.500000 0.866631 Si\n0.700401 0.500000 0.866631 Si\n0.390983 0.500000 0.280093 Si\n0.609017 0.500000 0.280093 Si\n0.390983 0.500000 0.719907 Si\n0.609017 0.500000 0.719907 Si\n0.107508 0.000000 0.358130 Si\n0.892492 0.000000 0.358130 Si\n0.107508 0.000000 0.641870 Si\n0.892492 0.000000 0.641870 Si\n0.139733 0.798697 0.421835 Si\n0.860267 0.201303 0.421835 Si\n0.139733 0.201303 0.578164 Si\n0.860267 0.798697 0.578164 Si\n0.860267 0.201303 0.578164 Si\n0.139733 0.798697 0.578164 Si\n0.860267 0.798697 0.421835 Si\n0.139733 0.201303 0.421835 Si\n0.103664 0.701540 0.273208 Si\n0.896336 0.298460 0.273208 Si\n0.103664 0.298460 0.726792 Si\n0.896336 0.701540 0.726792 Si\n0.896336 0.298460 0.726792 Si\n0.103664 0.701540 0.726792 Si\n0.896336 0.701540 0.273208 Si\n0.103664 0.298460 0.273208 Si\n0.108515 0.500000 0.222175 Si\n0.891485 0.500000 0.222175 Si\n0.108515 0.500000 0.777825 Si\n0.891485 0.500000 0.777825 Si\n0.255889 0.906106 0.186217 O\n0.744111 0.093894 0.186217 O\n0.255889 0.093894 0.813783 O\n0.744111 0.906106 0.813783 O\n0.744111 0.093894 0.813783 O\n0.255889 0.906106 0.813783 O\n0.744111 0.906106 0.186217 O\n0.255889 0.093894 0.186217 O\n0.364132 0.000000 0.267951 O\n0.635868 0.000000 0.267951 O\n0.364132 0.000000 0.732049 O\n0.635868 0.000000 0.732049 O\n0.331433 0.759172 0.128742 O\n0.668567 0.240828 0.128742 O\n0.331433 0.240828 0.871258 O\n0.668567 0.759172 0.871258 O\n0.668567 0.240828 0.871258 O\n0.331433 0.759172 0.871258 O\n0.668567 0.759172 0.128742 O\n0.331433 0.240828 0.128742 O\n0.341914 0.774546 0.264076 O\n0.658086 0.225454 0.264076 O\n0.341914 0.225454 0.735924 O\n0.658086 0.774546 0.735924 O\n0.658086 0.225454 0.735924 O\n0.341914 0.774546 0.735924 O\n0.658086 0.774546 0.264076 O\n0.341914 0.225454 0.264076 O\n0.384730 0.719056 0.000000 O\n0.615270 0.280944 0.000000 O\n0.384730 0.280944 0.000000 O\n0.615270 0.719056 0.000000 O\n0.326915 0.590121 0.087000 O\n0.673085 0.409879 0.087000 O\n0.326915 0.409879 0.913000 O\n0.673085 0.590121 0.913000 O\n0.673085 0.409879 0.913000 O\n0.326915 0.590121 0.913000 O\n0.673085 0.590121 0.087000 O\n0.326915 0.409879 0.087000 O\n0.500000 0.000000 0.361561 O\n0.500000 0.000000 0.638439 O\n0.345007 0.910122 0.384913 O\n0.654993 0.089878 0.384913 O\n0.345007 0.089878 0.615087 O\n0.654993 0.910122 0.615087 O\n0.654993 0.089878 0.615087 O\n0.345007 0.910122 0.615087 O\n0.654993 0.910122 0.384913 O\n0.345007 0.089878 0.384913 O\n0.247739 0.771707 0.427903 O\n0.752261 0.228293 0.427903 O\n0.247739 0.228293 0.572097 O\n0.752261 0.771707 0.572097 O\n0.752261 0.228293 0.572097 O\n0.247739 0.771707 0.572097 O\n0.752261 0.771707 0.427903 O\n0.247739 0.228293 0.427903 O\n0.411026 0.734454 0.385466 O\n0.588974 0.265546 0.385466 O\n0.411026 0.265546 0.614534 O\n0.588974 0.734454 0.614534 O\n0.588974 0.265546 0.614534 O\n0.411026 0.734454 0.614534 O\n0.588974 0.734454 0.385466 O\n0.411026 0.265546 0.385466 O\n0.500000 0.685972 0.271201 O\n0.500000 0.314028 0.271201 O\n0.500000 0.314028 0.728799 O\n0.500000 0.685972 0.728799 O\n0.500000 0.500000 0.300363 O\n0.500000 0.500000 0.699637 O\n0.373858 0.500000 0.197101 O\n0.626142 0.500000 0.197101 O\n0.373858 0.500000 0.802899 O\n0.626142 0.500000 0.802899 O\n0.346305 0.595899 0.309840 O\n0.653695 0.404101 0.309840 O\n0.346305 0.404101 0.690160 O\n0.653695 0.595899 0.690160 O\n0.653695 0.404101 0.690160 O\n0.346305 0.595899 0.690160 O\n0.653695 0.595899 0.309840 O\n0.346305 0.404101 0.309840 O\n0.396098 0.829770 0.500000 O\n0.603902 0.170230 0.500000 O\n0.396098 0.170230 0.500000 O\n0.603902 0.829770 0.500000 O\n0.500000 0.673102 0.101900 O\n0.500000 0.326898 0.101900 O\n0.500000 0.326898 0.898100 O\n0.500000 0.673102 0.898100 O\n0.177094 0.000000 0.290821 O\n0.822906 0.000000 0.290821 O\n0.177094 0.000000 0.709179 O\n0.822906 0.000000 0.709179 O\n0.176370 0.748430 0.217963 O\n0.823630 0.251570 0.217963 O\n0.176370 0.251570 0.782037 O\n0.823630 0.748430 0.782037 O\n0.823630 0.251570 0.782037 O\n0.176370 0.748430 0.782037 O\n0.823630 0.748430 0.217963 O\n0.176370 0.251570 0.217963 O\n0.000000 0.000000 0.331002 O\n0.000000 0.000000 0.668998 O\n0.124699 0.908346 0.405960 O\n0.875301 0.091653 0.405960 O\n0.124699 0.091653 0.594040 O\n0.875301 0.908346 0.594040 O\n0.875301 0.091653 0.594040 O\n0.124699 0.908346 0.594040 O\n0.875301 0.908346 0.405960 O\n0.124699 0.091653 0.405960 O\n0.104605 0.739070 0.354163 O\n0.895395 0.260930 0.354163 O\n0.104605 0.260930 0.645837 O\n0.895395 0.739070 0.645837 O\n0.895395 0.260930 0.645837 O\n0.104605 0.739070 0.645837 O\n0.895395 0.739070 0.354163 O\n0.104605 0.260930 0.354163 O\n0.000000 0.722182 0.243082 O\n0.000000 0.277818 0.243082 O\n0.000000 0.277818 0.756918 O\n0.000000 0.722182 0.756918 O\n0.000000 0.500000 0.192349 O\n0.000000 0.500000 0.807651 O\n0.190538 0.500000 0.160724 O\n0.809462 0.500000 0.160724 O\n0.190538 0.500000 0.839276 O\n0.809462 0.500000 0.839276 O\n0.122811 0.590401 0.271975 O\n0.877189 0.409599 0.271975 O\n0.122811 0.409599 0.728025 O\n0.877189 0.590401 0.728025 O\n0.877189 0.409599 0.728025 O\n0.122811 0.590401 0.728025 O\n0.877189 0.590401 0.271975 O\n0.122811 0.409599 0.271975 O\n0.096237 0.775697 0.500000 O\n0.903763 0.224303 0.500000 O\n0.096237 0.224303 0.500000 O\n0.903763 0.775697 0.500000 O\n",
"nsites": 216,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7872991578818958,
"density_atomic": 0.0537413289963293,
"volume": 4019.2530410767004,
"volume_molar": 11.205790538621274,
"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1793.3448158800002,
"energy_per_atom": -8.302522295740742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1694.41681588,
"band_gap": 5.3649,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.073000Z",
"spacegroup": 47
},
{
"id": "mp-1197697",
"created_at": "2022-09-04T14:44:05.982151Z",
"structure_string": "Mg24 H48 C48 O96\n1.0\n14.237659 0.000000 0.000000\n0.000000 7.655339 0.000000\n0.000000 0.000000 25.466350\nMg H C O\n24 48 48 96\ndirect\n0.959541 0.847470 0.670168 Mg\n0.040459 0.152530 0.170168 Mg\n0.540459 0.847470 0.170168 Mg\n0.459541 0.152530 0.670168 Mg\n0.840884 0.176568 0.624673 Mg\n0.159116 0.823432 0.124673 Mg\n0.659116 0.176568 0.124673 Mg\n0.340884 0.823432 0.624673 Mg\n0.834715 0.509398 0.704855 Mg\n0.165285 0.490602 0.204855 Mg\n0.665285 0.509398 0.204855 Mg\n0.334715 0.490602 0.704855 Mg\n0.581305 0.487027 0.386928 Mg\n0.418695 0.512973 0.886928 Mg\n0.918695 0.487027 0.886928 Mg\n0.081305 0.512973 0.386928 Mg\n0.589217 0.821144 0.463664 Mg\n0.410783 0.178856 0.963664 Mg\n0.910783 0.821144 0.963664 Mg\n0.089217 0.178856 0.463664 Mg\n0.708124 0.154608 0.422843 Mg\n0.291876 0.845392 0.922843 Mg\n0.791876 0.154608 0.922843 Mg\n0.208124 0.845392 0.422843 Mg\n0.000316 0.282251 0.756420 H\n0.999684 0.717749 0.256420 H\n0.499684 0.282251 0.256420 H\n0.500316 0.717749 0.756420 H\n0.678427 0.944893 0.685286 H\n0.321573 0.055107 0.185286 H\n0.821573 0.944893 0.185286 H\n0.178427 0.055107 0.685286 H\n0.073722 0.926389 0.568361 H\n0.926278 0.073611 0.068361 H\n0.426278 0.926389 0.068361 H\n0.573722 0.073611 0.568361 H\n0.619928 0.461680 0.684413 H\n0.380072 0.538320 0.184413 H\n0.880072 0.461680 0.184413 H\n0.119928 0.538320 0.684413 H\n0.946561 0.620586 0.561192 H\n0.053439 0.379414 0.061192 H\n0.553439 0.620586 0.061192 H\n0.446561 0.379414 0.561192 H\n0.018768 0.800486 0.792009 H\n0.981232 0.199514 0.292009 H\n0.481232 0.800486 0.292009 H\n0.518768 0.199514 0.792009 H\n0.772973 0.851874 0.545974 H\n0.227027 0.148126 0.045974 H\n0.727027 0.851874 0.045974 H\n0.272973 0.148126 0.545974 H\n0.753425 0.718733 0.335429 H\n0.246575 0.281267 0.835429 H\n0.746575 0.718733 0.835429 H\n0.253425 0.281267 0.335429 H\n0.704183 0.386806 0.528665 H\n0.295817 0.613194 0.028665 H\n0.795817 0.386806 0.028665 H\n0.204183 0.613194 0.528665 H\n0.428566 0.046571 0.405065 H\n0.571434 0.953429 0.905065 H\n0.071434 0.046571 0.905065 H\n0.928566 0.953429 0.405065 H\n0.364433 0.525823 0.419209 H\n0.635567 0.474177 0.919209 H\n0.135567 0.525823 0.919209 H\n0.864433 0.474177 0.419209 H\n0.772278 0.199195 0.302603 H\n0.227722 0.800805 0.802603 H\n0.727722 0.199195 0.802603 H\n0.272278 0.800805 0.302603 H\n0.972779 0.204113 0.723343 C\n0.027221 0.795887 0.223343 C\n0.527221 0.204113 0.223343 C\n0.472779 0.795887 0.723343 C\n0.744455 0.869355 0.686682 C\n0.255545 0.130645 0.186682 C\n0.755545 0.869355 0.186682 C\n0.244455 0.130645 0.686682 C\n0.013179 0.016530 0.565032 C\n0.986821 0.983470 0.065032 C\n0.486821 0.016530 0.065032 C\n0.513179 0.983470 0.565032 C\n0.650791 0.342111 0.667267 C\n0.349209 0.657889 0.167267 C\n0.849209 0.342111 0.167267 C\n0.150791 0.657889 0.667267 C\n0.912559 0.543509 0.592805 C\n0.087441 0.456491 0.092805 C\n0.587441 0.543509 0.092805 C\n0.412559 0.456491 0.592805 C\n0.977398 0.682041 0.782228 C\n0.022602 0.317959 0.282228 C\n0.522602 0.682041 0.282228 C\n0.477398 0.317959 0.782228 C\n0.747970 0.981341 0.532258 C\n0.252030 0.018659 0.032258 C\n0.752030 0.981341 0.032258 C\n0.247970 0.018659 0.532258 C\n0.722672 0.795129 0.368069 C\n0.277328 0.204871 0.868069 C\n0.777328 0.795129 0.868069 C\n0.222672 0.204871 0.368069 C\n0.667299 0.463744 0.498268 C\n0.332701 0.536256 0.998268 C\n0.832701 0.463744 0.998268 C\n0.167299 0.536256 0.498268 C\n0.493188 0.126208 0.404298 C\n0.506812 0.873792 0.904298 C\n0.006812 0.126208 0.904298 C\n0.993188 0.873792 0.404298 C\n0.398082 0.653180 0.427720 C\n0.601918 0.346820 0.927720 C\n0.101918 0.653180 0.927720 C\n0.898082 0.346820 0.427720 C\n0.726599 0.313588 0.310284 C\n0.273401 0.686412 0.810284 C\n0.773401 0.313588 0.810284 C\n0.226599 0.686412 0.310284 C\n0.000161 0.048895 0.718721 O\n0.999839 0.951105 0.218721 O\n0.499839 0.048895 0.218721 O\n0.500161 0.951105 0.718721 O\n0.914349 0.281107 0.692632 O\n0.085651 0.718893 0.192632 O\n0.585651 0.281107 0.192632 O\n0.414349 0.718893 0.692632 O\n0.818727 0.948439 0.670604 O\n0.181273 0.051561 0.170604 O\n0.681273 0.948439 0.170604 O\n0.318727 0.051561 0.670604 O\n0.741678 0.715300 0.703609 O\n0.258322 0.284700 0.203609 O\n0.758322 0.715300 0.203609 O\n0.241678 0.284700 0.703609 O\n0.955831 0.013622 0.604098 O\n0.044169 0.986378 0.104098 O\n0.544169 0.013622 0.104098 O\n0.455831 0.986378 0.604098 O\n0.004772 0.110687 0.525328 O\n0.995228 0.889313 0.025328 O\n0.495228 0.110687 0.025328 O\n0.504772 0.889313 0.525328 O\n0.740115 0.343662 0.660869 O\n0.259885 0.656338 0.160869 O\n0.759885 0.343662 0.160869 O\n0.240115 0.656338 0.660869 O\n0.598050 0.216117 0.655625 O\n0.401950 0.783883 0.155625 O\n0.901950 0.216117 0.155625 O\n0.098050 0.783883 0.655625 O\n0.902578 0.620893 0.637127 O\n0.097422 0.379107 0.137127 O\n0.597422 0.620893 0.137127 O\n0.402578 0.379107 0.637127 O\n0.887209 0.391212 0.582630 O\n0.112791 0.608788 0.082630 O\n0.612791 0.391212 0.082630 O\n0.387209 0.608788 0.582630 O\n0.941814 0.677663 0.735957 O\n0.058186 0.322337 0.235957 O\n0.558186 0.677663 0.235957 O\n0.441814 0.322337 0.735957 O\n0.969301 0.563617 0.815664 O\n0.030699 0.436383 0.315664 O\n0.530699 0.563617 0.315664 O\n0.469301 0.436383 0.815664 O\n0.762479 0.112833 0.560179 O\n0.237521 0.887167 0.060179 O\n0.737521 0.112833 0.060179 O\n0.262479 0.887167 0.560179 O\n0.704122 0.983366 0.488290 O\n0.295878 0.016634 0.988290 O\n0.795878 0.983366 0.988290 O\n0.204122 0.016634 0.488290 O\n0.661783 0.716008 0.396672 O\n0.338217 0.283992 0.896672 O\n0.838217 0.716008 0.896672 O\n0.161783 0.283992 0.396672 O\n0.749250 0.949970 0.374252 O\n0.250750 0.050030 0.874252 O\n0.750750 0.949970 0.874252 O\n0.249250 0.050030 0.374252 O\n0.650763 0.383814 0.454786 O\n0.349237 0.616186 0.954786 O\n0.849237 0.383814 0.954786 O\n0.150763 0.616186 0.454786 O\n0.644863 0.618739 0.507980 O\n0.355137 0.381261 0.007980 O\n0.855137 0.618739 0.007980 O\n0.144863 0.381261 0.507980 O\n0.568899 0.050070 0.419631 O\n0.431101 0.949930 0.919631 O\n0.931101 0.050070 0.919631 O\n0.068899 0.949930 0.419631 O\n0.488064 0.281777 0.388887 O\n0.511936 0.718223 0.888887 O\n0.011936 0.281777 0.888887 O\n0.988064 0.718223 0.388887 O\n0.488107 0.652284 0.430138 O\n0.511893 0.347716 0.930138 O\n0.011893 0.652284 0.930138 O\n0.988107 0.347716 0.430138 O\n0.347578 0.785804 0.433715 O\n0.652422 0.214196 0.933715 O\n0.152422 0.785804 0.933715 O\n0.847578 0.214196 0.433715 O\n0.688573 0.319565 0.355897 O\n0.311427 0.680435 0.855897 O\n0.811427 0.319565 0.855897 O\n0.188573 0.680435 0.355897 O\n0.716479 0.426395 0.275156 O\n0.283521 0.573605 0.775156 O\n0.783521 0.426395 0.775156 O\n0.216479 0.573605 0.275156 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 1.6416794177207203,
"density_atomic": 0.07781871107222606,
"volume": 2775.682056716712,
"volume_molar": 7.738679653034418,
"formula_full": "Mg24 H48 C48 O96",
"formula_reduced": "MgH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -1479.54974857,
"energy_per_atom": -6.849767354490741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.59774857,
"band_gap": 4.7464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1051635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.224000Z",
"spacegroup": 29
},
{
"id": "mp-1198719",
"created_at": "2022-09-04T14:39:42.143018Z",
"structure_string": "K6 Al10 P16 H84 O100\n1.0\n-4.385923 -7.596642 0.000000\n-8.771846 0.000000 0.000000\n-4.385923 -2.532214 -32.012200\nK Al P H O\n6 10 16 84 100\ndirect\n0.750000 0.172439 0.750000 K\n0.327561 0.750000 0.750000 K\n0.172439 0.327561 0.750000 K\n0.672439 0.250000 0.250000 K\n0.827561 0.672439 0.250000 K\n0.250000 0.827561 0.250000 K\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.048877 0.048877 0.853368 Al\n0.548877 0.548877 0.353368 Al\n0.951123 0.951123 0.146632 Al\n0.451123 0.451123 0.646632 Al\n0.702702 0.702702 0.891895 Al\n0.202702 0.202702 0.391895 Al\n0.297298 0.297298 0.108105 Al\n0.797298 0.797298 0.608105 Al\n0.775351 0.443739 0.819324 P\n0.961585 0.775351 0.819324 P\n0.443739 0.961585 0.819324 P\n0.943739 0.275351 0.319324 P\n0.461585 0.943739 0.319324 P\n0.275351 0.461585 0.319324 P\n0.224649 0.556261 0.180676 P\n0.038415 0.224649 0.180676 P\n0.556261 0.038415 0.180676 P\n0.056261 0.724649 0.680676 P\n0.538415 0.056261 0.680676 P\n0.724649 0.538415 0.680676 P\n0.364784 0.364784 0.905647 P\n0.864784 0.864784 0.405647 P\n0.635216 0.635216 0.094353 P\n0.135216 0.135216 0.594353 P\n0.435557 0.214185 0.831668 H\n0.518590 0.435557 0.831668 H\n0.214185 0.518590 0.831668 H\n0.714185 0.935557 0.331668 H\n0.018590 0.714185 0.331668 H\n0.935557 0.018590 0.331668 H\n0.564443 0.785815 0.168332 H\n0.481410 0.564443 0.168332 H\n0.785815 0.481410 0.168332 H\n0.285815 0.064443 0.668332 H\n0.981410 0.285815 0.668332 H\n0.064443 0.981410 0.668332 H\n0.171731 0.190348 0.900412 H\n0.737509 0.171731 0.900412 H\n0.190348 0.737509 0.900412 H\n0.690348 0.671731 0.400412 H\n0.237509 0.690348 0.400412 H\n0.671731 0.237509 0.400412 H\n0.828269 0.809652 0.099588 H\n0.262491 0.828269 0.099588 H\n0.809652 0.262491 0.099588 H\n0.309652 0.328269 0.599588 H\n0.762491 0.309652 0.599588 H\n0.328269 0.762491 0.599588 H\n0.972836 0.324251 0.887585 H\n0.815328 0.972836 0.887585 H\n0.324251 0.815328 0.887585 H\n0.824251 0.472836 0.387585 H\n0.315328 0.824251 0.387585 H\n0.472836 0.315328 0.387585 H\n0.027164 0.675749 0.112415 H\n0.184672 0.027164 0.112415 H\n0.675749 0.184672 0.112415 H\n0.175749 0.527164 0.612415 H\n0.684672 0.175749 0.612415 H\n0.527164 0.684672 0.612415 H\n0.676025 0.878814 0.955049 H\n0.490112 0.676025 0.955049 H\n0.878814 0.490112 0.955049 H\n0.378814 0.176025 0.455049 H\n0.990112 0.378814 0.455049 H\n0.176025 0.990112 0.455049 H\n0.323975 0.121186 0.044951 H\n0.509888 0.323975 0.044951 H\n0.121186 0.509888 0.044951 H\n0.621186 0.823975 0.544951 H\n0.009888 0.621186 0.544951 H\n0.823975 0.009888 0.544951 H\n0.516446 0.009794 0.923825 H\n0.549935 0.516446 0.923825 H\n0.009794 0.549935 0.923825 H\n0.509794 0.016446 0.423825 H\n0.049935 0.509794 0.423825 H\n0.016446 0.049935 0.423825 H\n0.483554 0.990206 0.076175 H\n0.450065 0.483554 0.076175 H\n0.990206 0.450065 0.076175 H\n0.490206 0.983554 0.576175 H\n0.950065 0.490206 0.576175 H\n0.983554 0.950065 0.576175 H\n0.281639 0.159759 0.972643 H\n0.585959 0.281639 0.972643 H\n0.159759 0.585959 0.972643 H\n0.659759 0.781639 0.472643 H\n0.085959 0.659759 0.472643 H\n0.781639 0.085959 0.472643 H\n0.718361 0.840241 0.027357 H\n0.414041 0.718361 0.027357 H\n0.840241 0.414041 0.027357 H\n0.340241 0.218361 0.527357 H\n0.914041 0.340241 0.527357 H\n0.218361 0.914041 0.527357 H\n0.310395 0.891040 0.998193 H\n0.800372 0.310395 0.998193 H\n0.891040 0.800372 0.998193 H\n0.391040 0.810395 0.498193 H\n0.300372 0.391040 0.498193 H\n0.810395 0.300372 0.498193 H\n0.689605 0.108960 0.001807 H\n0.199628 0.689605 0.001807 H\n0.108960 0.199628 0.001807 H\n0.608960 0.189605 0.501807 H\n0.699628 0.608960 0.501807 H\n0.189605 0.699628 0.501807 H\n0.838074 0.533204 0.783131 O\n0.845591 0.838074 0.783131 O\n0.533204 0.845591 0.783131 O\n0.033204 0.338074 0.283131 O\n0.345591 0.033204 0.283131 O\n0.338074 0.345591 0.283131 O\n0.161926 0.466796 0.216869 O\n0.154409 0.161926 0.216869 O\n0.466796 0.154409 0.216869 O\n0.966796 0.661926 0.716869 O\n0.654409 0.966796 0.716869 O\n0.661926 0.654409 0.716869 O\n0.766000 0.508260 0.861925 O\n0.863814 0.766000 0.861925 O\n0.508260 0.863814 0.861925 O\n0.008260 0.266000 0.361925 O\n0.363814 0.008260 0.361925 O\n0.266000 0.363814 0.361925 O\n0.234000 0.491740 0.138075 O\n0.136186 0.234000 0.138075 O\n0.491740 0.136186 0.138075 O\n0.991740 0.734000 0.638075 O\n0.636186 0.991740 0.638075 O\n0.734000 0.636186 0.638075 O\n0.586060 0.479298 0.809545 O\n0.125097 0.586060 0.809545 O\n0.479298 0.125097 0.809545 O\n0.979298 0.086060 0.309545 O\n0.625097 0.979298 0.309545 O\n0.086060 0.625097 0.309545 O\n0.413940 0.520702 0.190455 O\n0.874903 0.413940 0.190455 O\n0.520702 0.874903 0.190455 O\n0.020702 0.913940 0.690455 O\n0.374903 0.020702 0.690455 O\n0.913940 0.374903 0.690455 O\n0.899789 0.243957 0.820043 O\n0.036211 0.899789 0.820043 O\n0.243957 0.036211 0.820043 O\n0.743957 0.399789 0.320043 O\n0.536211 0.743957 0.320043 O\n0.399789 0.536211 0.320043 O\n0.100211 0.756043 0.179957 O\n0.963789 0.100211 0.179957 O\n0.756043 0.963789 0.179957 O\n0.256043 0.600211 0.679957 O\n0.463789 0.256043 0.679957 O\n0.600211 0.463789 0.679957 O\n0.381206 0.381206 0.856381 O\n0.881206 0.881206 0.356381 O\n0.618794 0.618794 0.143619 O\n0.118794 0.118794 0.643619 O\n0.202525 0.537874 0.920984 O\n0.338617 0.202525 0.920984 O\n0.537874 0.338617 0.920984 O\n0.037874 0.702525 0.420984 O\n0.838617 0.037874 0.420984 O\n0.702525 0.838617 0.420984 O\n0.797475 0.462126 0.079016 O\n0.661383 0.797475 0.079016 O\n0.462126 0.661383 0.079016 O\n0.962126 0.297475 0.579016 O\n0.161383 0.962126 0.579016 O\n0.297475 0.161383 0.579016 O\n0.063774 0.198248 0.890672 O\n0.847306 0.063774 0.890672 O\n0.198248 0.847306 0.890672 O\n0.698248 0.563774 0.390672 O\n0.347306 0.698248 0.390672 O\n0.563774 0.347306 0.390672 O\n0.936226 0.801752 0.109328 O\n0.152694 0.936226 0.109328 O\n0.801752 0.152694 0.109328 O\n0.301752 0.436226 0.609328 O\n0.652694 0.301752 0.609328 O\n0.436226 0.652694 0.609328 O\n0.627154 0.891216 0.927740 O\n0.553890 0.627154 0.927740 O\n0.891216 0.553890 0.927740 O\n0.391216 0.127154 0.427740 O\n0.053890 0.391216 0.427740 O\n0.127154 0.053890 0.427740 O\n0.372846 0.108784 0.072260 O\n0.446110 0.372846 0.072260 O\n0.108784 0.446110 0.072260 O\n0.608784 0.872846 0.572260 O\n0.946110 0.608784 0.572260 O\n0.872846 0.946110 0.572260 O\n0.239713 0.122439 0.000451 O\n0.637397 0.239713 0.000451 O\n0.122439 0.637397 0.000451 O\n0.622439 0.739713 0.500451 O\n0.137397 0.622439 0.500451 O\n0.739713 0.137397 0.500451 O\n0.760287 0.877561 0.999549 O\n0.362603 0.760287 0.999549 O\n0.877561 0.362603 0.999549 O\n0.377561 0.260287 0.499549 O\n0.862603 0.377561 0.499549 O\n0.260287 0.862603 0.499549 O\n",
"nsites": 216,
"nelements": 5,
"elements": [
"K",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-K-O-P",
"density": 2.089773720329489,
"density_atomic": 0.10125711999331426,
"volume": 2133.1833259158657,
"volume_molar": 5.9473751183103225,
"formula_full": "K6 Al10 P16 H84 O100",
"formula_reduced": "K3Al5P8(H21O25)2",
"formula_anonymous": "A3B5C8D42E50",
"energy": -1340.12799513,
"energy_per_atom": -6.20429627375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1271.42799513,
"band_gap": 5.0504,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0606718,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.398000Z",
"spacegroup": 167
},
{
"id": "mp-1197708",
"created_at": "2022-09-04T14:47:07.198448Z",
"structure_string": "Ca24 Mg24 B48 O120\n1.0\n0.000000 5.546634 0.000000\n0.000000 0.000000 11.214428\n36.501678 0.000000 0.000000\nCa Mg B O\n24 24 48 120\ndirect\n0.973154 0.120276 0.947861 Ca\n0.473154 0.879724 0.052139 Ca\n0.473154 0.379724 0.947861 Ca\n0.973154 0.620276 0.052139 Ca\n0.280934 0.618145 0.887063 Ca\n0.780934 0.381855 0.112937 Ca\n0.780934 0.881855 0.887063 Ca\n0.280934 0.118145 0.112937 Ca\n0.209444 0.127146 0.780881 Ca\n0.709444 0.872854 0.219119 Ca\n0.709444 0.372854 0.780881 Ca\n0.209444 0.627146 0.219119 Ca\n0.982872 0.872941 0.722169 Ca\n0.482872 0.127059 0.277831 Ca\n0.482872 0.627059 0.722169 Ca\n0.982872 0.372941 0.277831 Ca\n0.907576 0.381326 0.614956 Ca\n0.407576 0.618674 0.385044 Ca\n0.407576 0.118674 0.614956 Ca\n0.907576 0.881326 0.385044 Ca\n0.225878 0.880425 0.553356 Ca\n0.725878 0.119575 0.446644 Ca\n0.725878 0.619575 0.553356 Ca\n0.225878 0.380425 0.446644 Ca\n0.000638 0.869651 0.995613 Mg\n0.500638 0.130349 0.004387 Mg\n0.500638 0.630349 0.995613 Mg\n0.000638 0.369651 0.004387 Mg\n0.234340 0.871804 0.830521 Mg\n0.734340 0.128196 0.169479 Mg\n0.734340 0.628196 0.830521 Mg\n0.234340 0.371804 0.169479 Mg\n0.231073 0.371206 0.839073 Mg\n0.731073 0.628794 0.160927 Mg\n0.731073 0.128794 0.839073 Mg\n0.231073 0.871206 0.160927 Mg\n0.956193 0.627750 0.664011 Mg\n0.456193 0.372250 0.335989 Mg\n0.456193 0.872250 0.664011 Mg\n0.956193 0.127750 0.335989 Mg\n0.955117 0.127796 0.672078 Mg\n0.455117 0.872204 0.327922 Mg\n0.455117 0.372204 0.672078 Mg\n0.955117 0.627796 0.327922 Mg\n0.185566 0.631460 0.495864 Mg\n0.685566 0.368540 0.504136 Mg\n0.685566 0.868540 0.495864 Mg\n0.185566 0.131460 0.504136 Mg\n0.187292 0.384767 0.526652 B\n0.687292 0.615233 0.473348 B\n0.687292 0.115233 0.526652 B\n0.187292 0.884767 0.473348 B\n0.217883 0.622904 0.809844 B\n0.717883 0.377096 0.190156 B\n0.717883 0.877096 0.809844 B\n0.217883 0.122904 0.190156 B\n0.999712 0.618209 0.974377 B\n0.499712 0.381791 0.025623 B\n0.499712 0.881791 0.974377 B\n0.999712 0.118209 0.025623 B\n0.472806 0.126358 0.692991 B\n0.972806 0.873642 0.307009 B\n0.972806 0.373642 0.692991 B\n0.472806 0.626358 0.307009 B\n0.446686 0.615627 0.643507 B\n0.946686 0.384373 0.356493 B\n0.946686 0.884373 0.643507 B\n0.446686 0.115627 0.356493 B\n0.237294 0.116393 0.859259 B\n0.737294 0.883607 0.140741 B\n0.737294 0.383607 0.859259 B\n0.237294 0.616393 0.140741 B\n0.184168 0.623807 0.588193 B\n0.684168 0.376192 0.411807 B\n0.684168 0.876193 0.588193 B\n0.184168 0.123808 0.411807 B\n0.239381 0.876268 0.920207 B\n0.739381 0.123732 0.079793 B\n0.739381 0.623732 0.920207 B\n0.239381 0.376268 0.079793 B\n0.453423 0.378311 0.580902 B\n0.953423 0.621689 0.419098 B\n0.953423 0.121689 0.580902 B\n0.453423 0.878311 0.419098 B\n0.444666 0.881667 0.755409 B\n0.944666 0.118333 0.244591 B\n0.944666 0.618333 0.755409 B\n0.444666 0.381667 0.244591 B\n0.498682 0.124497 0.914351 B\n0.998682 0.875503 0.085649 B\n0.998682 0.375503 0.914351 B\n0.498682 0.624497 0.085649 B\n0.249167 0.379048 0.747489 B\n0.749167 0.620952 0.252511 B\n0.749167 0.120952 0.747489 B\n0.249167 0.879048 0.252511 B\n0.468960 0.331351 0.615401 O\n0.968960 0.668649 0.384599 O\n0.968960 0.168649 0.615401 O\n0.468960 0.831351 0.384599 O\n0.014640 0.368631 0.731572 O\n0.514640 0.631369 0.268428 O\n0.514640 0.131369 0.731572 O\n0.014640 0.868631 0.268428 O\n0.153039 0.089518 0.561156 O\n0.653039 0.910482 0.438844 O\n0.653039 0.410482 0.561156 O\n0.153039 0.589518 0.438844 O\n0.182048 0.667587 0.553227 O\n0.682048 0.332413 0.446773 O\n0.682048 0.832413 0.553227 O\n0.182048 0.167587 0.446773 O\n0.249277 0.918506 0.775020 O\n0.749277 0.081494 0.224980 O\n0.749277 0.581494 0.775020 O\n0.249277 0.418506 0.224980 O\n0.225044 0.830180 0.885755 O\n0.725044 0.169820 0.114245 O\n0.725044 0.669820 0.885755 O\n0.225044 0.330180 0.114245 O\n0.443324 0.417633 0.728105 O\n0.943324 0.582367 0.271895 O\n0.943324 0.082367 0.728105 O\n0.443324 0.917633 0.271895 O\n0.179664 0.624957 0.771249 O\n0.679664 0.375043 0.228751 O\n0.679664 0.875043 0.771249 O\n0.179664 0.124957 0.228751 O\n0.975059 0.611305 0.935760 O\n0.475059 0.388695 0.064240 O\n0.475059 0.888695 0.935760 O\n0.975059 0.111305 0.064240 O\n0.217937 0.392447 0.565244 O\n0.717937 0.607553 0.434756 O\n0.717937 0.107553 0.565244 O\n0.217937 0.892447 0.434756 O\n0.328543 0.304994 0.507649 O\n0.828543 0.695006 0.492351 O\n0.828543 0.195006 0.507649 O\n0.328543 0.804994 0.492351 O\n0.267321 0.109260 0.897554 O\n0.767321 0.890740 0.102446 O\n0.767321 0.390740 0.897554 O\n0.267321 0.609260 0.102446 O\n0.477776 0.903497 0.606991 O\n0.977776 0.096503 0.393009 O\n0.977776 0.596503 0.606991 O\n0.477776 0.403497 0.393009 O\n0.039448 0.909378 0.939638 O\n0.539448 0.090622 0.060362 O\n0.539448 0.590622 0.939638 O\n0.039448 0.409378 0.060362 O\n0.268164 0.341089 0.783020 O\n0.768164 0.658911 0.216980 O\n0.768164 0.158911 0.783020 O\n0.268164 0.841089 0.216980 O\n0.205551 0.402471 0.895857 O\n0.705551 0.597529 0.104143 O\n0.705551 0.097529 0.895857 O\n0.205551 0.902471 0.104143 O\n0.414418 0.606605 0.605133 O\n0.914418 0.393395 0.394867 O\n0.914418 0.893395 0.605133 O\n0.414418 0.106605 0.394867 O\n0.425312 0.842154 0.720212 O\n0.925312 0.157846 0.279788 O\n0.925312 0.657846 0.720212 O\n0.425312 0.342154 0.279788 O\n0.104933 0.448898 0.671081 O\n0.604933 0.551102 0.328919 O\n0.604933 0.051102 0.671081 O\n0.104933 0.948898 0.328919 O\n0.161170 0.547226 0.992728 O\n0.661170 0.452774 0.007272 O\n0.661170 0.952774 0.992728 O\n0.161170 0.047226 0.007272 O\n0.113188 0.955175 0.661009 O\n0.613188 0.044825 0.338991 O\n0.613188 0.544825 0.661009 O\n0.113188 0.455175 0.338991 O\n0.388412 0.697115 0.824338 O\n0.888412 0.302885 0.175662 O\n0.888412 0.802885 0.824338 O\n0.388412 0.197115 0.175662 O\n0.353700 0.803533 0.992703 O\n0.853700 0.196467 0.007297 O\n0.853700 0.696467 0.992703 O\n0.353700 0.303533 0.007297 O\n0.309249 0.695403 0.663073 O\n0.809249 0.304597 0.336927 O\n0.809249 0.804597 0.663073 O\n0.309249 0.195403 0.336927 O\n0.495149 0.166935 0.949214 O\n0.995149 0.833065 0.050786 O\n0.995149 0.333065 0.949214 O\n0.495149 0.666935 0.050786 O\n0.300123 0.198899 0.678174 O\n0.800123 0.801101 0.321826 O\n0.800123 0.301101 0.678174 O\n0.300123 0.698899 0.321826 O\n0.377719 0.195085 0.839952 O\n0.877719 0.804915 0.160048 O\n0.877719 0.304915 0.839952 O\n0.377719 0.695085 0.160048 O\n0.071420 0.044974 0.841917 O\n0.571420 0.955026 0.158083 O\n0.571420 0.455026 0.841917 O\n0.071420 0.544974 0.158083 O\n0.523464 0.044356 0.508676 O\n0.023464 0.955644 0.491324 O\n0.023464 0.455644 0.508676 O\n0.523464 0.544356 0.491324 O\n0.083002 0.549484 0.831959 O\n0.583002 0.450516 0.168041 O\n0.583002 0.950516 0.831959 O\n0.083002 0.049484 0.168041 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ca-Mg-O",
"density": 2.9137627944647058,
"density_atomic": 0.09513367746185694,
"volume": 2270.48933419612,
"volume_molar": 6.330188131762833,
"formula_full": "Ca24 Mg24 B48 O120",
"formula_reduced": "CaMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -1676.50526279,
"energy_per_atom": -7.761598438842593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1594.06526279,
"band_gap": 5.3282,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.883000Z",
"spacegroup": 29
}
]
}