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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,
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"decomposes_to": null,
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"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-644802",
"created_at": "2022-09-04T14:39:59.915506Z",
"structure_string": "C136 F40\n1.0\n19.970943 0.000000 0.000000\n0.000000 9.951921 0.000000\n0.000000 3.415914 9.824505\nC F\n136 40\ndirect\n0.286971 0.570526 0.789924 C\n0.786326 0.257132 0.913738 C\n0.320133 0.323248 0.617538 C\n0.321487 0.989361 0.261231 C\n0.321515 0.849253 0.119071 C\n0.379094 0.412968 0.584913 C\n0.213932 0.289458 0.514430 C\n0.122908 0.756552 0.674560 C\n0.250000 0.505826 0.172228 C\n0.879871 0.100852 0.706098 C\n0.620906 0.587032 0.415087 C\n0.808748 0.403775 0.860516 C\n0.576503 0.304744 0.517069 C\n0.786448 0.983578 0.633342 C\n0.250000 0.920853 0.592144 C\n0.171942 0.444690 0.785026 C\n0.596197 0.363220 0.376608 C\n0.377092 0.756552 0.674560 C\n0.861122 0.643678 0.078860 C\n0.713674 0.257132 0.913738 C\n0.098303 0.466460 0.449815 C\n0.880257 0.187657 0.793811 C\n0.213552 0.016422 0.366658 C\n0.075654 0.611773 0.397499 C\n0.828058 0.555310 0.214974 C\n0.634451 0.439175 0.776734 C\n0.309627 0.958983 0.505306 C\n0.998718 0.774770 0.751500 C\n0.881681 0.502431 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"nsites": 176,
"nelements": 2,
"elements": [
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],
"chemical_system": "C-F",
"density": 2.0353853325825564,
"density_atomic": 0.09013562984331963,
"volume": 1952.6129712072363,
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"formula_full": "C136 F40",
"formula_reduced": "C17F5",
"formula_anonymous": "A5B17",
"energy": -1387.90325794,
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"updated_at": "2021-11-28T01:34:54.285000Z",
"spacegroup": 11
},
{
"id": "mp-707478",
"created_at": "2022-09-04T14:46:01.769542Z",
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{
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{
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},
{
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"updated_at": "2021-11-28T01:35:07.855000Z",
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{
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{
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{
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}
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}