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{
"id": "mp-1196671",
"created_at": "2022-09-04T14:40:39.562934Z",
"structure_string": "Li4 Zn4 Si8 H188 C68 N16\n1.0\n9.980764 0.000000 -1.873681\n0.000000 14.249683 0.000000\n0.030418 0.000000 21.664825\nLi Zn Si H C N\n4 4 8 188 68 16\ndirect\n0.275871 0.024353 0.815460 Li\n0.724129 0.524353 0.684540 Li\n0.724129 0.975647 0.184540 Li\n0.275871 0.475647 0.315460 Li\n0.248626 0.848008 0.890485 Zn\n0.751374 0.348008 0.609515 Zn\n0.751374 0.151992 0.109515 Zn\n0.248626 0.651992 0.390485 Zn\n0.064553 0.769063 0.983852 Si\n0.935447 0.269063 0.516148 Si\n0.935447 0.230937 0.016148 Si\n0.064553 0.730937 0.483852 Si\n0.325440 0.667655 0.973579 Si\n0.674560 0.167655 0.526421 Si\n0.674560 0.332345 0.026421 Si\n0.325440 0.832345 0.473579 Si\n0.178723 0.768357 0.779323 H\n0.821277 0.268357 0.720677 H\n0.821277 0.231643 0.220677 H\n0.178723 0.731643 0.279323 H\n0.302744 0.853575 0.773195 H\n0.697256 0.353575 0.726805 H\n0.697256 0.146425 0.226805 H\n0.302744 0.646425 0.273195 H\n0.348809 0.744670 0.810602 H\n0.651191 0.244670 0.689398 H\n0.651191 0.255330 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H\n0.465011 0.935772 0.721756 H\n0.534989 0.435772 0.778244 H\n0.534989 0.064228 0.278244 H\n0.465011 0.564228 0.221756 H\n0.424505 0.053496 0.698210 H\n0.575495 0.553496 0.801790 H\n0.575495 0.946504 0.301790 H\n0.424505 0.446504 0.198210 H\n0.595340 0.020774 0.723121 H\n0.404660 0.520774 0.776879 H\n0.404660 0.979226 0.276879 H\n0.595340 0.479226 0.223121 H\n0.271910 0.800403 0.804935 C\n0.728090 0.300403 0.695065 C\n0.728090 0.199597 0.195065 C\n0.271910 0.699597 0.304935 C\n0.268237 0.983867 0.921996 C\n0.731763 0.483867 0.578004 C\n0.731763 0.016133 0.078004 C\n0.268237 0.516133 0.421996 C\n0.939855 0.846643 0.931526 C\n0.060145 0.346643 0.568474 C\n0.060145 0.153357 0.068474 C\n0.939855 0.653357 0.431526 C\n0.969233 0.657140 0.993999 C\n0.030767 0.157140 0.506001 C\n0.030767 0.342860 0.006001 C\n0.969233 0.842860 0.493999 C\n0.093674 0.827830 0.063952 C\n0.906326 0.327830 0.436048 C\n0.906326 0.172170 0.936048 C\n0.093674 0.672170 0.563952 C\n0.494788 0.707222 0.958569 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"nsites": 288,
"nelements": 6,
"elements": [
"Li",
"Zn",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si-Zn",
"density": 0.9398518780970717,
"density_atomic": 0.09344452437216075,
"volume": 3082.0425480789513,
"volume_molar": 6.4446159905696225,
"formula_full": "Li4 Zn4 Si8 H188 C68 N16",
"formula_reduced": "LiZnSi2H47C17N4",
"formula_anonymous": "ABC2D4E17F47",
"energy": -1510.98761233,
"energy_per_atom": -5.246484765034722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1505.21161233,
"band_gap": 2.8368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.861000Z",
"spacegroup": 14
},
{
"id": "mp-1198421",
"created_at": "2022-09-04T14:46:32.826566Z",
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"nsites": 288,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-Mg-Na-O",
"density": 1.6125834825917533,
"density_atomic": 0.0931398596533074,
"volume": 3092.124049488764,
"volume_molar": 6.465696622709216,
"formula_full": "Na6 Mg6 Al6 H108 C36 O126",
"formula_reduced": "NaMgAlH18(C2O7)3",
"formula_anonymous": "ABCD6E18F21",
"energy": -1821.87550462,
"energy_per_atom": -6.325956613263888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1735.31350462,
"band_gap": 3.5646,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.221000Z",
"spacegroup": 158
},
{
"id": "mp-1195265",
"created_at": "2022-09-04T14:47:39.613329Z",
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O\n0.590009 0.089812 0.562182 O\n0.121244 0.088921 0.723914 O\n0.384841 0.586169 0.219690 O\n0.120735 0.457352 0.722768 O\n0.384304 0.958967 0.220875 O\n0.884463 0.956795 0.251619 O\n0.620938 0.459433 0.755742 O\n0.885010 0.588274 0.252950 O\n0.621453 0.086804 0.754654 O\n0.091416 0.975228 0.816233 O\n0.415033 0.474684 0.317479 O\n0.091020 0.570663 0.816368 O\n0.414633 0.070892 0.317328 O\n0.914323 0.070497 0.159378 O\n0.590725 0.571036 0.658294 O\n0.914758 0.475068 0.159127 O\n0.591129 0.974837 0.658326 O\n0.201876 0.160277 0.618237 O\n0.303907 0.659940 0.117657 O\n0.201509 0.385801 0.617501 O\n0.303479 0.885524 0.118312 O\n0.803813 0.885462 0.357306 O\n0.701871 0.385789 0.857933 O\n0.804200 0.659917 0.358046 O\n0.702303 0.160227 0.857210 O\n0.496003 0.886140 0.701963 O\n0.009771 0.386211 0.202851 O\n0.495757 0.659877 0.701906 O\n0.009551 0.159185 0.202908 O\n0.509707 0.159600 0.273593 O\n0.995976 0.659516 0.772713 O\n0.509955 0.385840 0.273674 O\n0.996194 0.886538 0.772657 O\n0.377192 0.857515 0.763849 O\n0.129054 0.357379 0.263305 O\n0.376667 0.688563 0.762873 O\n0.128553 0.188031 0.264276 O\n0.628524 0.188207 0.211690 O\n0.876679 0.688350 0.712269 O\n0.629052 0.357199 0.212705 O\n0.877188 0.857700 0.711275 O\n0.437641 0.773056 0.640900 O\n0.067414 0.272662 0.142517 O\n0.568090 0.272668 0.334652 O\n0.938328 0.773063 0.833046 O\n0.311610 0.881732 0.924319 O\n0.194670 0.381549 0.423567 O\n0.311529 0.664158 0.923668 O\n0.194562 0.164073 0.424262 O\n0.694118 0.163994 0.051214 O\n0.811078 0.664206 0.551979 O\n0.694214 0.381552 0.051920 O\n0.811178 0.881633 0.551279 O\n0.245102 0.862062 0.758436 O\n0.261120 0.363232 0.257184 O\n0.244544 0.683195 0.758115 O\n0.260602 0.183101 0.257610 O\n0.760615 0.183699 0.217105 O\n0.744602 0.682541 0.718330 O\n0.761168 0.362602 0.217531 O\n0.745137 0.862650 0.717946 O\n0.281016 0.772811 0.027611 O\n0.225071 0.272942 0.527596 O\n0.724753 0.272916 0.947965 O\n0.780649 0.772781 0.447908 O\n0.195132 0.875190 0.009123 O\n0.310598 0.375680 0.510045 O\n0.195241 0.670342 0.009224 O\n0.310672 0.170241 0.510080 O\n0.810620 0.170525 0.966485 O\n0.695128 0.670049 0.465559 O\n0.810518 0.375383 0.966411 O\n0.695049 0.875468 0.465551 O\n0.114095 0.772736 0.050407 O\n0.391288 0.272976 0.551413 O\n0.891636 0.272980 0.925143 O\n0.614423 0.772731 0.424209 O\n0.085039 0.858155 0.907679 O\n0.419736 0.356848 0.406670 O\n0.085794 0.688259 0.906378 O\n0.420336 0.188276 0.407786 O\n0.920751 0.187537 0.067830 O\n0.585947 0.688795 0.568866 O\n0.920000 0.357460 0.069142 O\n0.585314 0.857515 0.567699 O\n0.117938 0.864827 0.716156 O\n0.388407 0.365073 0.215038 O\n0.117545 0.680491 0.714659 O\n0.388013 0.180998 0.216294 O\n0.887791 0.180940 0.259330 O\n0.617312 0.680739 0.760496 O\n0.888189 0.365233 0.260829 O\n0.617714 0.864662 0.759176 O\n0.194377 0.772916 0.634769 O\n0.311363 0.272850 0.134943 O\n0.811357 0.272828 0.340767 O\n0.694398 0.772900 0.840632 O\n",
"nsites": 288,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7365340894809285,
"density_atomic": 0.05221490168816077,
"volume": 5515.666805618083,
"volume_molar": 11.533375655795712,
"formula_full": "Si96 O192",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -2408.33074462,
"energy_per_atom": -8.362259529930556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2276.42674462,
"band_gap": 5.7794,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.041000Z",
"spacegroup": 62
},
{
"id": "mp-1204279",
"created_at": "2022-09-04T14:41:35.251203Z",
"structure_string": "Si16 Te8 H176 Pd8 C64 Cl16\n1.0\n13.097466 -0.031149 0.460921\n-0.049164 13.319476 1.498432\n-0.050004 0.079834 23.265264\nSi Te H Pd C Cl\n16 8 176 8 64 16\ndirect\n0.242571 0.355132 0.346160 Si\n0.757429 0.644868 0.653840 Si\n0.185063 0.419414 0.629166 Si\n0.814936 0.580586 0.370834 Si\n0.301514 0.913499 0.630720 Si\n0.698486 0.086501 0.369280 Si\n0.078792 0.828914 0.852093 Si\n0.921208 0.171086 0.147907 Si\n0.582868 0.725438 0.876325 Si\n0.417132 0.274562 0.123675 Si\n0.248973 0.887719 0.346266 Si\n0.751027 0.112281 0.653734 Si\n0.115593 0.708607 0.139446 Si\n0.884407 0.291393 0.860554 Si\n0.631520 0.703532 0.164355 Si\n0.368480 0.296468 0.835645 Si\n0.266448 0.846072 0.494085 Te\n0.733552 0.153928 0.505915 Te\n0.236692 0.339877 0.495604 Te\n0.763308 0.660123 0.504396 Te\n0.653469 0.736660 0.016282 Te\n0.346531 0.263340 0.983718 Te\n0.153727 0.762299 0.991695 Te\n0.846273 0.237701 0.008305 Te\n0.325817 0.018215 0.534044 H\n0.674183 0.981785 0.465956 H\n0.421514 0.923354 0.543592 H\n0.578486 0.076646 0.456408 H\n0.392194 0.927151 0.409851 H\n0.607806 0.072849 0.590149 H\n0.286950 0.010978 0.416804 H\n0.713050 0.989022 0.583196 H\n0.075747 0.422399 0.541978 H\n0.924253 0.577601 0.458022 H\n0.173894 0.516248 0.530098 H\n0.826106 0.483752 0.469902 H\n0.235449 0.493663 0.410896 H\n0.764551 0.506337 0.589104 H\n0.117092 0.425563 0.414578 H\n0.882908 0.574437 0.585422 H\n0.556613 0.602453 0.091706 H\n0.443387 0.397547 0.908294 H\n0.491742 0.720080 0.091039 H\n0.508258 0.279920 0.908961 H\n0.475084 0.696209 0.968738 H\n0.524916 0.303791 0.031262 H\n0.564717 0.596846 0.963656 H\n0.435283 0.403154 0.036344 H\n0.992614 0.781798 0.064220 H\n0.007386 0.218202 0.935780 H\n0.091965 0.869387 0.074712 H\n0.908035 0.130613 0.925288 H\n0.053903 0.917604 0.940897 H\n0.946097 0.082396 0.059103 H\n0.971837 0.810199 0.945261 H\n0.028163 0.189801 0.054739 H\n0.388193 0.956155 0.275651 H\n0.611807 0.043845 0.724349 H\n0.269556 0.949002 0.241316 H\n0.730444 0.050998 0.758684 H\n0.292117 0.047486 0.284224 H\n0.707883 0.952514 0.715776 H\n0.361823 0.737940 0.339625 H\n0.638177 0.262060 0.660375 H\n0.247898 0.703401 0.380418 H\n0.752102 0.296599 0.619582 H\n0.245181 0.726339 0.303864 H\n0.754819 0.273661 0.696136 H\n0.088800 0.986485 0.351311 H\n0.911200 0.013515 0.648689 H\n0.071499 0.881763 0.311980 H\n0.928501 0.118237 0.688020 H\n0.071696 0.864743 0.388991 H\n0.928304 0.135257 0.611009 H\n0.241993 0.734918 0.632477 H\n0.758007 0.265082 0.367523 H\n0.374743 0.740207 0.646401 H\n0.625257 0.259793 0.353599 H\n0.282366 0.760412 0.701271 H\n0.717634 0.239588 0.298729 H\n0.171162 0.049075 0.630336 H\n0.828838 0.950925 0.369664 H\n0.113044 0.932427 0.621512 H\n0.886956 0.067573 0.378488 H\n0.151869 0.957048 0.691111 H\n0.848131 0.042952 0.308889 H\n0.405574 0.056572 0.657752 H\n0.594426 0.943428 0.342248 H\n0.382230 0.964455 0.718293 H\n0.617770 0.035545 0.281707 H\n0.476775 0.942967 0.664654 H\n0.523225 0.057033 0.335346 H\n0.318344 0.553608 0.625004 H\n0.681656 0.446392 0.374996 H\n0.330029 0.465140 0.687552 H\n0.669971 0.534860 0.312448 H\n0.374269 0.434715 0.618616 H\n0.625731 0.565285 0.381384 H\n0.006483 0.454474 0.662485 H\n0.993517 0.545526 0.337515 H\n0.095816 0.480360 0.714737 H\n0.904184 0.519640 0.285263 H\n0.080737 0.566889 0.651665 H\n0.919263 0.433111 0.348335 H\n0.106876 0.247392 0.651819 H\n0.893124 0.752608 0.348181 H\n0.239182 0.239893 0.632549 H\n0.760818 0.760107 0.367451 H\n0.200730 0.269860 0.702136 H\n0.799270 0.730140 0.297864 H\n0.175704 0.493317 0.276450 H\n0.824296 0.506683 0.723550 H\n0.306545 0.514605 0.289814 H\n0.693455 0.485395 0.710186 H\n0.272209 0.424828 0.243037 H\n0.727791 0.575172 0.756963 H\n0.070447 0.293087 0.324125 H\n0.929553 0.706913 0.675875 H\n0.168527 0.224092 0.292420 H\n0.831473 0.775908 0.707580 H\n0.135915 0.198137 0.367603 H\n0.864085 0.801863 0.632397 H\n0.371618 0.234824 0.392054 H\n0.628382 0.765176 0.607946 H\n0.397853 0.265098 0.316690 H\n0.602147 0.734902 0.683310 H\n0.428908 0.352025 0.365834 H\n0.571092 0.647975 0.634166 H\n0.720239 0.537162 0.176882 H\n0.279761 0.462838 0.823118 H\n0.799102 0.629893 0.136959 H\n0.200898 0.370107 0.863041 H\n0.783383 0.628152 0.213195 H\n0.216617 0.371848 0.786805 H\n0.509744 0.595089 0.229618 H\n0.490256 0.404911 0.770382 H\n0.567403 0.687540 0.267057 H\n0.432597 0.312460 0.732943 H\n0.466893 0.721566 0.219436 H\n0.533107 0.278434 0.780564 H\n0.729011 0.859372 0.125096 H\n0.270989 0.140628 0.874904 H\n0.614172 0.890451 0.161343 H\n0.385828 0.109549 0.838657 H\n0.720291 0.844537 0.201980 H\n0.279709 0.155463 0.798020 H\n0.741202 0.745478 0.814289 H\n0.258798 0.254522 0.185711 H\n0.768809 0.763951 0.886365 H\n0.231191 0.236049 0.113635 H\n0.751771 0.640172 0.867713 H\n0.248229 0.359828 0.132287 H\n0.525450 0.663373 0.785594 H\n0.474550 0.336627 0.214406 H\n0.542436 0.561712 0.840475 H\n0.457564 0.438288 0.159525 H\n0.431245 0.637458 0.842246 H\n0.568755 0.362542 0.157754 H\n0.555841 0.886069 0.813776 H\n0.444159 0.113931 0.186224 H\n0.454773 0.863675 0.866894 H\n0.545227 0.136325 0.133106 H\n0.574617 0.908454 0.886542 H\n0.425383 0.091546 0.113458 H\n0.968157 0.754929 0.201828 H\n0.031843 0.245071 0.798172 H\n0.072554 0.708497 0.243272 H\n0.927446 0.291503 0.756728 H\n0.074682 0.834686 0.209618 H\n0.925318 0.165314 0.790382 H\n0.102294 0.534682 0.106968 H\n0.897706 0.465318 0.893032 H\n0.089568 0.533366 0.183517 H\n0.910432 0.466634 0.816483 H\n0.986914 0.573927 0.138812 H\n0.013086 0.426073 0.861188 H\n0.301073 0.691358 0.109656 H\n0.698927 0.308642 0.890344 H\n0.278942 0.801269 0.144026 H\n0.721058 0.198731 0.855974 H\n0.283060 0.681792 0.186058 H\n0.716940 0.318208 0.813942 H\n0.006383 0.997536 0.818242 H\n0.993617 0.002464 0.181758 H\n0.004048 0.916474 0.763002 H\n0.995952 0.083526 0.236998 H\n0.911384 0.901935 0.820863 H\n0.088616 0.098065 0.179137 H\n0.233901 0.940749 0.843416 H\n0.766099 0.059251 0.156584 H\n0.268531 0.812386 0.858436 H\n0.731469 0.187614 0.141564 H\n0.233521 0.860374 0.787748 H\n0.766479 0.139626 0.212252 H\n0.973110 0.676539 0.844174 H\n0.026890 0.323461 0.155826 H\n0.069570 0.692823 0.788286 H\n0.930430 0.307177 0.211714 H\n0.101012 0.642577 0.859600 H\n0.898988 0.357423 0.140400 H\n0.079286 0.892568 0.505591 Pd\n0.920714 0.107432 0.494409 Pd\n0.421419 0.391244 0.507386 Pd\n0.578581 0.608756 0.492614 Pd\n0.608894 0.922211 0.003245 Pd\n0.391106 0.077789 0.996755 Pd\n0.107920 0.579032 0.988666 Pd\n0.892080 0.420968 0.011334 Pd\n0.339870 0.939484 0.550587 C\n0.660130 0.060516 0.449413 C\n0.308384 0.932930 0.412436 C\n0.691616 0.067070 0.587564 C\n0.156647 0.438769 0.548821 C\n0.843353 0.561231 0.451179 C\n0.200848 0.418707 0.412292 C\n0.799152 0.581293 0.587708 C\n0.566438 0.683413 0.094534 C\n0.433562 0.316587 0.905466 C\n0.553719 0.678706 0.955625 C\n0.446281 0.321294 0.044375 C\n0.074389 0.789741 0.071522 C\n0.925611 0.210259 0.928478 C\n0.048617 0.838747 0.931967 C\n0.951383 0.161253 0.068033 C\n0.305543 0.967377 0.280898 C\n0.694457 0.032623 0.719102 C\n0.279241 0.751461 0.342394 C\n0.720759 0.248539 0.657606 C\n0.107270 0.906791 0.349984 C\n0.892730 0.093209 0.650016 C\n0.300231 0.774404 0.654459 C\n0.699769 0.225596 0.345541 C\n0.172586 0.968064 0.644596 C\n0.827414 0.031936 0.355404 C\n0.400955 0.975407 0.671505 C\n0.599045 0.024593 0.328495 C\n0.313684 0.473432 0.641196 C\n0.686316 0.526568 0.358804 C\n0.082325 0.486628 0.668039 C\n0.917675 0.513372 0.331961 C\n0.182225 0.281453 0.656066 C\n0.817775 0.718547 0.343934 C\n0.250072 0.456722 0.283109 C\n0.749928 0.543278 0.716891 C\n0.145580 0.258410 0.331603 C\n0.854420 0.741590 0.668397 C\n0.371975 0.296332 0.356381 C\n0.628025 0.703668 0.643619 C\n0.743660 0.616515 0.173578 C\n0.256340 0.383485 0.826422 C\n0.534735 0.674013 0.225660 C\n0.465265 0.325987 0.774340 C\n0.677640 0.836806 0.162734 C\n0.322360 0.163194 0.837266 C\n0.724172 0.717794 0.860000 C\n0.275828 0.282206 0.140000 C\n0.513780 0.638929 0.832164 C\n0.486220 0.361071 0.167836 C\n0.537675 0.858019 0.859276 C\n0.462325 0.141981 0.140724 C\n0.051702 0.757634 0.204162 C\n0.948298 0.242366 0.795838 C\n0.070587 0.575151 0.141746 C\n0.929413 0.424849 0.858254 C\n0.257865 0.721466 0.145000 C\n0.742135 0.278534 0.855000 C\n0.992036 0.919831 0.809784 C\n0.007964 0.080169 0.190216 C\n0.216234 0.864221 0.834044 C\n0.783766 0.135779 0.165956 C\n0.053371 0.698119 0.834555 C\n0.946629 0.301881 0.165445 C\n0.103408 0.066714 0.483958 Cl\n0.896592 0.933286 0.516042 Cl\n0.052720 0.721125 0.526991 Cl\n0.947280 0.278875 0.473009 Cl\n0.400653 0.562395 0.476098 Cl\n0.599347 0.437605 0.523902 Cl\n0.445716 0.222672 0.538498 Cl\n0.554284 0.777328 0.461502 Cl\n0.431652 0.897945 0.014267 Cl\n0.568348 0.102055 0.985733 Cl\n0.783669 0.949047 0.993662 Cl\n0.216331 0.050953 0.006338 Cl\n0.932345 0.601148 0.006305 Cl\n0.067655 0.398852 0.993695 Cl\n0.280215 0.556513 0.968857 Cl\n0.719785 0.443487 0.031143 Cl\n",
"nsites": 288,
"nelements": 6,
"elements": [
"Si",
"Te",
"H",
"Pd",
"C",
"Cl"
],
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"density": 1.569475682305679,
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"volume": 4057.362591969531,
"volume_molar": 8.484030778888528,
"formula_full": "Si16 Te8 H176 Pd8 C64 Cl16",
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"updated_at": "2021-11-28T01:35:29.940000Z",
"spacegroup": 2
},
{
"id": "mp-1030015",
"created_at": "2022-09-04T14:43:16.555621Z",
"structure_string": "Mg108 W36 N144\n1.0\n0.000000 15.989142 0.000028\n27.697809 0.000000 0.000000\n0.000000 -0.000876 -9.028662\nMg W N\n108 36 144\ndirect\n0.999981 0.999960 0.754052 Mg\n0.499981 0.500040 0.254052 Mg\n0.999994 0.666648 0.861535 Mg\n0.499994 0.833352 0.361535 Mg\n0.500039 0.833353 0.828632 Mg\n0.000039 0.666647 0.328632 Mg\n0.673881 0.984051 0.885176 Mg\n0.639132 0.671082 0.885139 Mg\n0.186980 0.844899 0.885294 Mg\n0.173881 0.515949 0.385176 Mg\n0.139132 0.828918 0.385139 Mg\n0.686980 0.655101 0.385294 Mg\n0.839882 0.830419 0.585886 Mg\n0.325803 0.664867 0.586472 Mg\n0.834376 0.504704 0.586126 Mg\n0.339882 0.669581 0.085886 Mg\n0.825803 0.835133 0.086472 Mg\n0.334375 0.995296 0.086126 Mg\n0.802759 0.951660 0.565840 Mg\n0.526101 0.622844 0.565433 Mg\n0.171055 0.925546 0.565515 Mg\n0.302759 0.548340 0.065840 Mg\n0.026101 0.877156 0.065433 Mg\n0.671055 0.574454 0.065515 Mg\n0.854380 0.929180 0.895684 Mg\n0.466585 0.608231 0.895339 Mg\n0.178977 0.962579 0.895526 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"nsites": 288,
"nelements": 3,
"elements": [
"Mg",
"W",
"N"
],
"chemical_system": "Mg-N-W",
"density": 4.676264871407982,
"density_atomic": 0.07202752921402472,
"volume": 3998.4711837640343,
"volume_molar": 8.36088760188571,
"formula_full": "Mg108 W36 N144",
"formula_reduced": "Mg3WN4",
"formula_anonymous": "AB3C4",
"energy": -2083.02990552,
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"updated_at": "2021-11-28T01:36:04.884000Z",
"spacegroup": 159
},
{
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"created_at": "2022-09-04T14:42:46.383070Z",
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"nsites": 288,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O-S",
"density": 2.1179538710328996,
"density_atomic": 0.08255453103170887,
"volume": 3488.603186291257,
"volume_molar": 7.294742862371685,
"formula_full": "Ag16 H128 C48 S32 N16 O48",
"formula_reduced": "AgH8C3S2NO3",
"formula_anonymous": "ABC2D3E3F8",
"energy": -1534.97359575,
"energy_per_atom": -5.3297694296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1480.12559575,
"band_gap": 2.8787000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.250000Z",
"spacegroup": 61
},
{
"id": "mp-1203403",
"created_at": "2022-09-04T14:46:02.018746Z",
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"nsites": 286,
"nelements": 3,
"elements": [
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-S",
"density": 1.8476708138435418,
"density_atomic": 0.0714647409156926,
"volume": 4001.9735093896998,
"volume_molar": 8.426729996970613,
"formula_full": "C242 S4 Cl40",
"formula_reduced": "C121(SCl10)2",
"formula_anonymous": "A2B20C121",
"energy": -2267.52016137,
"energy_per_atom": -7.928392172622378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -2240.94816137,
"band_gap": 1.572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.617000Z",
"spacegroup": 14
},
{
"id": "mp-1202086",
"created_at": "2022-09-04T14:45:35.692831Z",
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"nsites": 284,
"nelements": 5,
"elements": [
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"H",
"C",
"O",
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],
"chemical_system": "C-F-H-Mg-O",
"density": 1.1179209640580898,
"density_atomic": 0.10140348094336138,
"volume": 2800.6928101277645,
"volume_molar": 5.938790960601884,
"formula_full": "Mg12 H172 C48 O48 F4",
"formula_reduced": "Mg3H43C12O12F",
"formula_anonymous": "AB3C12D12E43",
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},
{
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"nsites": 284,
"nelements": 5,
"elements": [
"Cr",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Cr-H-O-P",
"density": 1.195627477019691,
"density_atomic": 0.08374856278293026,
"volume": 3391.1029701620773,
"volume_molar": 7.190739231679617,
"formula_full": "Cr12 P8 H160 C64 O40",
"formula_reduced": "Cr3P2H40(C8O5)2",
"formula_anonymous": "A2B3C10D16E40",
"energy": -1623.86674379,
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"is_magnetic": false,
"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:36:41.366000Z",
"spacegroup": 14
},
{
"id": "mp-1200390",
"created_at": "2022-09-04T14:44:22.539199Z",
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"nsites": 282,
"nelements": 5,
"elements": [
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"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Si-Zn",
"density": 1.0558882441899096,
"density_atomic": 0.08117813679071521,
"volume": 3473.841740504863,
"volume_molar": 7.418426928823999,
"formula_full": "Zn6 Si28 H180 C60 O8",
"formula_reduced": "Zn3Si14H90(C15O2)2",
"formula_anonymous": "A3B4C14D30E90",
"energy": -1441.41927273,
"energy_per_atom": -5.111415860744681,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1435.92327273,
"band_gap": 2.7662,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0131479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.147000Z",
"spacegroup": 2
},
{
"id": "mp-1202539",
"created_at": "2022-09-04T14:46:20.312718Z",
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"elements": [
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"formula_full": "B80 H168 N16 O12",
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"updated_at": "2021-11-28T01:37:25.237000Z",
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},
{
"id": "mp-1204533",
"created_at": "2022-09-04T14:43:00.443139Z",
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"elements": [
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"H",
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],
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"density": 2.490532246193378,
"density_atomic": 0.09614230383977675,
"volume": 2839.5408586729986,
"volume_molar": 6.263778294761929,
"formula_full": "Mg45 Si32 H58 O138",
"formula_reduced": "Mg45Si32(H29O69)2",
"formula_anonymous": "A32B45C58D138",
"energy": -1841.22213776,
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"total_magnetization": 0.0006439,
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"updated_at": "2021-11-28T01:36:08.847000Z",
"spacegroup": 12
}
]
}