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{
"id": "mp-1205203",
"created_at": "2022-09-04T14:44:26.146210Z",
"structure_string": "Si12 P4 H108 C36 N8 Cl8\n1.0\n-8.575208 0.000000 4.921852\n0.000000 -14.535335 0.000000\n8.612331 0.000000 13.248729\nSi P H C N Cl\n12 4 108 36 8 8\ndirect\n0.109830 0.345662 0.311672 Si\n0.390170 0.845662 0.188328 Si\n0.890170 0.654338 0.688328 Si\n0.609830 0.154338 0.811672 Si\n0.896308 0.110062 0.287801 Si\n0.603692 0.610062 0.212199 Si\n0.103692 0.889938 0.712199 Si\n0.396308 0.389938 0.787801 Si\n0.832466 0.236160 0.446606 Si\n0.667534 0.736160 0.053394 Si\n0.167534 0.763840 0.553394 Si\n0.332466 0.263840 0.946606 Si\n0.173202 0.170935 0.429624 P\n0.326798 0.670935 0.070376 P\n0.826798 0.829065 0.570376 P\n0.673202 0.329065 0.929624 P\n0.362877 0.338557 0.313407 H\n0.137123 0.838557 0.186593 H\n0.637123 0.661443 0.686593 H\n0.862877 0.161443 0.813407 H\n0.288088 0.277201 0.225225 H\n0.211912 0.777201 0.274775 H\n0.711912 0.722799 0.774775 H\n0.788088 0.222799 0.725225 H\n0.289919 0.399792 0.224589 H\n0.210081 0.899792 0.275411 H\n0.710081 0.600208 0.775411 H\n0.789919 0.100208 0.724589 H\n0.013203 0.454106 0.415759 H\n0.486797 0.954106 0.084241 H\n0.986797 0.545894 0.584241 H\n0.513203 0.045894 0.915759 H\n0.191249 0.440185 0.436590 H\n0.308751 0.940185 0.063410 H\n0.808751 0.559815 0.563410 H\n0.691249 0.059815 0.936590 H\n0.128558 0.509328 0.350123 H\n0.371442 0.009328 0.149877 H\n0.871442 0.490672 0.649877 H\n0.628558 0.990672 0.850123 H\n0.973319 0.310557 0.177735 H\n0.526681 0.810557 0.322265 H\n0.026681 0.689443 0.822265 H\n0.473319 0.189443 0.677735 H\n0.872647 0.366015 0.252198 H\n0.627353 0.866015 0.247802 H\n0.127353 0.633985 0.747802 H\n0.372647 0.133985 0.752198 H\n0.991459 0.430322 0.195564 H\n0.508541 0.930322 0.304436 H\n0.008541 0.569678 0.804436 H\n0.491459 0.069678 0.695564 H\n0.778465 0.396646 0.396622 H\n0.721535 0.896646 0.103378 H\n0.221535 0.603354 0.603378 H\n0.278465 0.103354 0.896622 H\n0.658177 0.316197 0.352067 H\n0.841823 0.816197 0.147933 H\n0.341823 0.683803 0.647933 H\n0.158177 0.183803 0.852067 H\n0.650636 0.351204 0.459352 H\n0.849364 0.851204 0.040648 H\n0.349364 0.648796 0.540648 H\n0.150636 0.148796 0.959352 H\n0.994227 0.217566 0.573554 H\n0.505773 0.717566 0.926446 H\n0.005773 0.782434 0.426446 H\n0.494227 0.282434 0.073554 H\n0.010183 0.329264 0.529092 H\n0.489817 0.829264 0.970908 H\n0.989817 0.670736 0.470908 H\n0.510183 0.170736 0.029092 H\n0.869322 0.302499 0.589043 H\n0.630678 0.802499 0.910957 H\n0.130678 0.697501 0.410957 H\n0.369322 0.197501 0.089043 H\n0.657265 0.110142 0.426955 H\n0.842735 0.610142 0.073045 H\n0.342735 0.889858 0.573045 H\n0.157265 0.389858 0.926955 H\n0.778795 0.084360 0.511278 H\n0.721205 0.584360 0.988722 H\n0.221205 0.915640 0.488722 H\n0.278795 0.415640 0.011278 H\n0.650265 0.167709 0.524707 H\n0.849735 0.667709 0.975293 H\n0.349735 0.832291 0.475293 H\n0.150265 0.332291 0.024707 H\n0.011433 0.175205 0.163796 H\n0.488567 0.675205 0.336204 H\n0.988567 0.824795 0.836204 H\n0.511433 0.324795 0.663796 H\n0.120915 0.097586 0.222307 H\n0.379085 0.597586 0.277693 H\n0.879085 0.902414 0.777693 H\n0.620915 0.402414 0.722307 H\n0.983780 0.055108 0.155767 H\n0.516220 0.555108 0.344233 H\n0.016220 0.944892 0.844233 H\n0.483781 0.444892 0.655767 H\n0.642076 0.127862 0.286755 H\n0.857924 0.627862 0.213245 H\n0.357924 0.872138 0.713245 H\n0.142076 0.372138 0.786755 H\n0.713547 0.197605 0.207966 H\n0.786453 0.697605 0.292034 H\n0.286453 0.802395 0.792034 H\n0.213547 0.302395 0.707966 H\n0.696177 0.077274 0.192447 H\n0.803823 0.577274 0.307553 H\n0.303823 0.922726 0.807553 H\n0.196177 0.422726 0.692447 H\n0.003707 0.979426 0.369750 H\n0.496293 0.479426 0.130250 H\n0.996293 0.020574 0.630250 H\n0.503707 0.520574 0.869750 H\n0.825746 0.980972 0.381562 H\n0.674254 0.480972 0.118438 H\n0.174254 0.019028 0.618438 H\n0.325746 0.519028 0.881562 H\n0.891109 0.939626 0.286214 H\n0.608891 0.439626 0.213786 H\n0.108891 0.060374 0.713786 H\n0.391109 0.560374 0.786214 H\n0.279210 0.338461 0.264735 C\n0.220790 0.838461 0.235265 C\n0.720790 0.661539 0.735265 C\n0.779210 0.161539 0.764735 C\n0.110450 0.446116 0.386457 C\n0.389550 0.946116 0.113543 C\n0.889550 0.553884 0.613543 C\n0.610450 0.053884 0.886457 C\n0.973408 0.363861 0.226643 C\n0.526592 0.863861 0.273357 C\n0.026592 0.636139 0.773357 C\n0.473408 0.136139 0.726643 C\n0.720237 0.334449 0.409461 C\n0.779763 0.834449 0.090539 C\n0.279763 0.665551 0.590539 C\n0.220237 0.165551 0.909461 C\n0.938067 0.274779 0.542664 C\n0.561933 0.774779 0.957336 C\n0.061933 0.725221 0.457336 C\n0.438067 0.225221 0.042664 C\n0.720363 0.139673 0.479301 C\n0.779637 0.639673 0.020699 C\n0.279637 0.860327 0.520699 C\n0.220363 0.360327 0.979301 C\n0.015839 0.110905 0.199750 C\n0.484161 0.610905 0.300250 C\n0.984161 0.889095 0.800250 C\n0.515839 0.389095 0.699750 C\n0.720381 0.130828 0.240366 C\n0.779619 0.630828 0.259634 C\n0.279619 0.869172 0.759634 C\n0.220381 0.369172 0.740366 C\n0.904733 0.991837 0.336619 C\n0.595267 0.491837 0.163381 C\n0.095267 0.008163 0.663381 C\n0.404733 0.508163 0.836619 C\n0.074738 0.238522 0.365949 N\n0.425262 0.738522 0.134051 N\n0.925262 0.761478 0.634051 N\n0.574738 0.261478 0.865949 N\n0.938235 0.198381 0.364553 N\n0.561765 0.698381 0.135447 N\n0.061765 0.801619 0.635447 N\n0.438235 0.301619 0.864553 N\n0.315474 0.264367 0.486631 Cl\n0.184526 0.764367 0.013369 Cl\n0.684526 0.735633 0.513369 Cl\n0.815474 0.235633 0.986631 Cl\n0.318118 0.105852 0.350845 Cl\n0.181882 0.605852 0.149155 Cl\n0.681882 0.894148 0.649155 Cl\n0.818118 0.394148 0.850845 Cl\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-P-Si",
"density": 1.0236688753458445,
"density_atomic": 0.07761848830564406,
"volume": 2267.501001912737,
"volume_molar": 7.75864216304519,
"formula_full": "Si12 P4 H108 C36 N8 Cl8",
"formula_reduced": "Si3PH27C9(NCl)2",
"formula_anonymous": "AB2C2D3E9F27",
"energy": -917.63844476,
"energy_per_atom": -5.213854799772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -909.83844476,
"band_gap": 3.7559,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0089818,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.872000Z",
"spacegroup": 14
},
{
"id": "mp-24830",
"created_at": "2022-09-04T14:44:41.869413Z",
"structure_string": "Si4 P12 H116 C40 Br4 N4\n1.0\n11.265736 0.000000 0.000000\n0.000000 11.959200 0.000000\n0.000000 3.067535 15.067900\nSi P H C Br N\n4 12 116 40 4 4\ndirect\n0.599738 0.748541 0.091744 Si\n0.900262 0.248541 0.091744 Si\n0.099738 0.751459 0.908256 Si\n0.400262 0.251459 0.908256 Si\n0.926487 0.339116 0.268203 P\n0.455566 0.726154 0.367768 P\n0.044434 0.226154 0.367768 P\n0.544434 0.273846 0.632232 P\n0.955566 0.773846 0.632232 P\n0.726063 0.757145 0.752811 P\n0.773937 0.257145 0.752811 P\n0.273937 0.242855 0.247189 P\n0.573513 0.839116 0.268203 P\n0.073513 0.660884 0.731797 P\n0.426487 0.160884 0.731797 P\n0.226063 0.742855 0.247189 P\n0.524759 0.591532 0.021378 H\n0.024759 0.908468 0.978622 H\n0.475241 0.408468 0.978622 H\n0.975241 0.091532 0.021378 H\n0.404280 0.659287 0.065044 H\n0.904280 0.840713 0.934956 H\n0.595720 0.340713 0.934956 H\n0.095720 0.159287 0.065044 H\n0.495464 0.560452 0.136824 H\n0.995464 0.939548 0.863176 H\n0.504536 0.439548 0.863176 H\n0.004536 0.060452 0.136824 H\n0.782172 0.642337 0.060984 H\n0.282172 0.857663 0.939016 H\n0.217828 0.357663 0.939016 H\n0.717828 0.142337 0.060984 H\n0.750033 0.617259 0.176322 H\n0.250033 0.882741 0.823678 H\n0.249967 0.382741 0.823678 H\n0.749967 0.117259 0.176322 H\n0.819212 0.747099 0.123650 H\n0.319212 0.752901 0.876350 H\n0.180788 0.252901 0.876350 H\n0.680788 0.247099 0.123650 H\n0.515075 0.895080 0.968725 H\n0.015075 0.604920 0.031275 H\n0.484925 0.104920 0.031275 H\n0.984925 0.395080 0.968725 H\n0.068380 0.172823 0.523841 H\n0.568380 0.327177 0.476159 H\n0.931620 0.827177 0.476159 H\n0.431620 0.672823 0.523841 H\n0.914963 0.198763 0.493763 H\n0.414963 0.301237 0.506237 H\n0.085037 0.801237 0.506237 H\n0.585037 0.698763 0.493763 H\n0.016015 0.317412 0.492768 H\n0.516015 0.182588 0.507232 H\n0.983985 0.682588 0.507232 H\n0.483985 0.817412 0.492768 H\n0.634325 0.821663 0.928897 H\n0.134325 0.678337 0.071103 H\n0.365675 0.178337 0.071103 H\n0.865675 0.321663 0.928897 H\n0.242893 0.204330 0.405518 H\n0.742893 0.295670 0.594482 H\n0.757107 0.795670 0.594482 H\n0.257107 0.704330 0.405518 H\n0.210767 0.352008 0.365297 H\n0.710767 0.147992 0.634703 H\n0.789233 0.647992 0.634703 H\n0.289233 0.852008 0.365297 H\n0.663881 0.928526 0.990984 H\n0.163881 0.571474 0.009016 H\n0.336119 0.071474 0.009016 H\n0.836119 0.428526 0.990984 H\n0.717173 0.363461 0.272025 H\n0.217173 0.136539 0.727975 H\n0.282827 0.636539 0.727975 H\n0.782827 0.863461 0.272025 H\n0.778460 0.349284 0.380901 H\n0.278460 0.150716 0.619099 H\n0.221540 0.650716 0.619099 H\n0.721540 0.849284 0.380901 H\n0.756942 0.224500 0.333091 H\n0.256942 0.275500 0.666909 H\n0.243058 0.775500 0.666909 H\n0.743058 0.724500 0.333091 H\n0.547352 0.990374 0.350295 H\n0.047352 0.509626 0.649705 H\n0.452648 0.009626 0.649705 H\n0.952648 0.490374 0.350295 H\n0.299512 0.378902 0.109164 H\n0.799512 0.121098 0.890836 H\n0.700488 0.621098 0.890836 H\n0.200488 0.878902 0.109164 H\n0.279556 0.454437 0.197188 H\n0.779556 0.045563 0.802812 H\n0.720444 0.545563 0.802812 H\n0.220444 0.954437 0.197188 H\n0.155115 0.389603 0.152894 H\n0.655115 0.110397 0.847106 H\n0.844885 0.610397 0.847106 H\n0.344885 0.889603 0.152894 H\n0.434837 0.994588 0.265649 H\n0.934837 0.505412 0.734351 H\n0.565163 0.005412 0.734351 H\n0.065163 0.494588 0.265649 H\n0.487579 0.259898 0.226141 H\n0.987579 0.240102 0.773859 H\n0.512421 0.740102 0.773859 H\n0.012421 0.759898 0.226141 H\n0.453079 0.197705 0.338152 H\n0.953079 0.302295 0.661848 H\n0.546921 0.802295 0.661848 H\n0.046921 0.697705 0.338152 H\n0.439895 0.348948 0.300066 H\n0.939895 0.151052 0.699934 H\n0.560105 0.651052 0.699934 H\n0.060105 0.848948 0.300066 H\n0.581907 0.041755 0.235600 H\n0.081907 0.458245 0.764400 H\n0.418093 0.958245 0.764400 H\n0.918093 0.541755 0.235600 H\n0.085354 0.028098 0.395719 H\n0.585354 0.471902 0.604281 H\n0.914646 0.971902 0.604281 H\n0.414646 0.528098 0.395719 H\n0.041815 0.079594 0.281794 H\n0.541815 0.420406 0.718206 H\n0.958185 0.920406 0.718206 H\n0.458185 0.579594 0.281794 H\n0.930530 0.056785 0.369144 H\n0.430530 0.443215 0.630856 H\n0.069470 0.943215 0.630856 H\n0.569470 0.556785 0.369144 H\n0.971042 0.479557 0.282096 C\n0.471042 0.020443 0.717904 C\n0.028958 0.520443 0.717904 C\n0.528958 0.979557 0.282096 C\n0.477411 0.582846 0.351154 C\n0.977411 0.917154 0.648846 C\n0.522589 0.417154 0.648846 C\n0.022589 0.082846 0.351154 C\n0.072005 0.765313 0.281789 C\n0.572005 0.734687 0.718211 C\n0.927995 0.234687 0.718211 C\n0.427995 0.265313 0.281789 C\n0.250365 0.880487 0.170411 C\n0.750365 0.619513 0.829589 C\n0.749635 0.119513 0.829589 C\n0.249635 0.380487 0.170411 C\n0.003851 0.129462 0.077577 C\n0.396455 0.141946 0.014706 C\n0.103545 0.641946 0.014706 C\n0.603545 0.858054 0.985294 C\n0.718917 0.815365 0.319300 C\n0.218917 0.684635 0.680700 C\n0.281083 0.184635 0.680700 C\n0.781083 0.315365 0.319300 C\n0.300716 0.765638 0.351182 C\n0.800716 0.734362 0.648818 C\n0.699284 0.234362 0.648818 C\n0.199284 0.265638 0.351182 C\n0.493645 0.730165 0.481065 C\n0.993645 0.769835 0.518935 C\n0.506355 0.269835 0.518935 C\n0.006355 0.230165 0.481065 C\n0.747835 0.183266 0.115201 C\n0.247835 0.316734 0.884799 C\n0.252165 0.816734 0.884799 C\n0.752165 0.683266 0.115201 C\n0.496149 0.629462 0.077577 C\n0.996149 0.870538 0.922423 C\n0.503851 0.370538 0.922423 C\n0.896455 0.358054 0.985294 C\n0.273452 0.986476 0.512383 Br\n0.773452 0.513524 0.487617 Br\n0.726548 0.013524 0.487617 Br\n0.226548 0.486476 0.512383 Br\n0.447765 0.186484 0.825005 N\n0.552235 0.813516 0.174995 N\n0.052235 0.686484 0.825005 N\n0.947765 0.313516 0.174995 N\n",
"nsites": 180,
"nelements": 6,
"elements": [
"Si",
"P",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Si",
"density": 1.191790391891707,
"density_atomic": 0.08866619611568377,
"volume": 2030.0859615670443,
"volume_molar": 6.7919241196981615,
"formula_full": "Si4 P12 H116 C40 Br4 N4",
"formula_reduced": "SiP3H29C10BrN",
"formula_anonymous": "ABCD3E10F29",
"energy": -930.15465205,
"energy_per_atom": -5.167525844722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -926.57465205,
"band_gap": 4.0491,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.434000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:47:20.456145Z",
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{
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N\n0.897596 0.592830 0.291904 N\n0.102404 0.407170 0.791904 N\n0.602404 0.092830 0.958096 N\n0.397596 0.907170 0.458096 N\n0.592830 0.897596 0.708096 N\n0.407170 0.102404 0.208096 N\n0.966334 0.183149 0.596805 N\n0.033666 0.816851 0.096805 N\n0.683149 0.533666 0.346805 N\n0.316851 0.466334 0.846805 N\n0.816851 0.033666 0.903195 N\n0.183149 0.966334 0.403195 N\n0.533666 0.683149 0.653195 N\n0.466334 0.316851 0.153195 N\n0.636539 0.178870 0.421584 N\n0.363461 0.821130 0.921584 N\n0.678870 0.863461 0.171584 N\n0.321130 0.136539 0.671584 N\n0.821130 0.363461 0.078416 N\n0.178870 0.636539 0.578416 N\n0.863461 0.678870 0.828416 N\n0.136539 0.321130 0.328416 N\n0.590442 0.230708 0.545009 N\n0.409558 0.769292 0.045009 N\n0.730708 0.909558 0.295009 N\n0.269292 0.090442 0.795009 N\n0.769292 0.409558 0.954991 N\n0.230708 0.590442 0.454991 N\n0.909558 0.730708 0.704991 N\n0.090442 0.269292 0.204991 N\n0.077614 0.257333 0.488910 O\n0.922386 0.742667 0.988910 O\n0.757333 0.422386 0.238910 O\n0.242667 0.577614 0.738910 O\n0.742667 0.922386 0.011090 O\n0.257333 0.077614 0.511090 O\n0.422386 0.757333 0.761090 O\n0.577614 0.242667 0.261090 O\n0.480611 0.355885 0.450901 O\n0.519389 0.644115 0.950901 O\n0.855885 0.019389 0.200901 O\n0.144115 0.980611 0.700901 O\n0.644115 0.519389 0.049099 O\n0.355885 0.480611 0.549099 O\n0.019389 0.855885 0.799099 O\n0.980611 0.144115 0.299099 O\n0.535153 0.362526 0.693266 F\n0.464847 0.637474 0.193266 F\n0.862526 0.964847 0.443266 F\n0.137474 0.035153 0.943266 F\n0.637474 0.464847 0.806734 F\n0.362526 0.535153 0.306734 F\n0.964847 0.862526 0.556734 F\n0.035153 0.137474 0.056734 F\n0.789498 0.431630 0.697920 F\n0.210502 0.568370 0.197920 F\n0.931630 0.710502 0.447920 F\n0.068370 0.289498 0.947920 F\n0.568370 0.210502 0.802080 F\n0.431630 0.789498 0.302080 F\n0.710502 0.931630 0.552080 F\n0.289498 0.068370 0.052080 F\n0.721015 0.180689 0.692989 F\n0.278985 0.819311 0.192989 F\n0.680689 0.778985 0.442989 F\n0.319311 0.221015 0.942989 F\n0.819311 0.278985 0.807011 F\n0.180689 0.721015 0.307011 F\n0.778985 0.680689 0.557011 F\n0.221015 0.319311 0.057011 F\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Si",
"density": 1.625437653571915,
"density_atomic": 0.10442877453095352,
"volume": 1570.4483820346766,
"volume_molar": 5.766744642028706,
"formula_full": "Si4 H72 C16 N32 O16 F24",
"formula_reduced": "SiH18C4N8(O2F3)2",
"formula_anonymous": "AB4C4D6E8F18",
"energy": -1001.31556051,
"energy_per_atom": -6.105582686036585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -967.68356051,
"band_gap": 5.474,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0505147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.285000Z",
"spacegroup": 92
}
]
}