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{
"id": "mp-698518",
"created_at": "2022-09-04T14:46:30.397957Z",
"structure_string": "Hg8 Te24 H96 C32 N8\n1.0\n22.296233 0.000000 0.000000\n0.000000 10.562152 0.000000\n0.000000 3.924290 10.515071\nHg Te H C N\n8 24 96 32 8\ndirect\n0.464301 0.461988 0.745827 Hg\n0.035699 0.961988 0.245827 Hg\n0.535699 0.538012 0.254173 Hg\n0.964301 0.038012 0.754173 Hg\n0.611648 0.404055 0.600389 Hg\n0.888352 0.904055 0.100389 Hg\n0.388352 0.595945 0.399611 Hg\n0.111648 0.095945 0.899611 Hg\n0.573778 0.350451 0.850930 Te\n0.926222 0.850451 0.350930 Te\n0.426222 0.649549 0.149070 Te\n0.073778 0.149549 0.649070 Te\n0.414028 0.311955 0.580543 Te\n0.085972 0.811955 0.080543 Te\n0.585972 0.688045 0.419457 Te\n0.914028 0.188045 0.919457 Te\n0.477329 0.723192 0.528301 Te\n0.022671 0.223192 0.028301 Te\n0.522671 0.276808 0.471699 Te\n0.977329 0.776808 0.971699 Te\n0.726920 0.360783 0.512277 Te\n0.773080 0.860783 0.012277 Te\n0.273080 0.639217 0.487723 Te\n0.226920 0.139217 0.987723 Te\n0.721142 0.565643 0.274764 Te\n0.778858 0.065643 0.774764 Te\n0.278858 0.434357 0.725236 Te\n0.221142 0.934357 0.225236 Te\n0.359858 0.524823 0.866395 Te\n0.140142 0.024823 0.366395 Te\n0.640142 0.475177 0.133605 Te\n0.859858 0.975177 0.633605 Te\n0.258576 0.755906 0.763179 H\n0.241424 0.255906 0.263179 H\n0.741424 0.244094 0.236821 H\n0.758576 0.744094 0.736821 H\n0.212667 0.863452 0.635700 H\n0.287333 0.363452 0.135700 H\n0.787333 0.136548 0.364300 H\n0.712667 0.636548 0.864300 H\n0.208484 0.878316 0.790541 H\n0.291516 0.378316 0.290541 H\n0.791516 0.121684 0.209459 H\n0.708484 0.621684 0.709459 H\n0.227299 0.107739 0.709348 H\n0.272701 0.607739 0.209348 H\n0.772701 0.892261 0.290652 H\n0.727299 0.392261 0.790652 H\n0.230294 0.102363 0.551146 H\n0.269706 0.602363 0.051146 H\n0.769706 0.897637 0.448854 H\n0.730294 0.397637 0.948854 H\n0.291824 0.175546 0.610738 H\n0.208176 0.675546 0.110738 H\n0.708176 0.824454 0.389262 H\n0.791824 0.324454 0.889262 H\n0.299345 0.971378 0.869274 H\n0.200655 0.471378 0.369274 H\n0.700655 0.028622 0.130726 H\n0.799345 0.528622 0.630726 H\n0.361220 0.027957 0.760421 H\n0.138780 0.527957 0.260421 H\n0.638780 0.972043 0.239579 H\n0.861220 0.472043 0.739579 H\n0.345535 0.849275 0.830315 H\n0.154465 0.349275 0.330315 H\n0.654465 0.150725 0.169685 H\n0.845535 0.650725 0.669685 H\n0.358179 0.029313 0.558190 H\n0.141821 0.529313 0.058190 H\n0.641821 0.970687 0.441810 H\n0.858179 0.470687 0.941810 H\n0.297192 0.953112 0.499470 H\n0.202808 0.453112 0.999470 H\n0.702808 0.046888 0.500530 H\n0.797192 0.546888 0.000530 H\n0.347788 0.848173 0.617469 H\n0.152212 0.348173 0.117469 H\n0.652212 0.151827 0.382531 H\n0.847788 0.651827 0.882531 H\n0.583392 0.999284 0.950599 H\n0.916608 0.499284 0.450599 H\n0.416608 0.000716 0.049401 H\n0.083392 0.500716 0.549401 H\n0.622707 0.840958 0.984030 H\n0.877293 0.340958 0.484030 H\n0.377293 0.159042 0.015970 H\n0.122707 0.659042 0.515970 H\n0.546082 0.840309 0.034710 H\n0.953918 0.340309 0.534710 H\n0.453918 0.159691 0.965290 H\n0.046082 0.659691 0.465290 H\n0.592356 0.686301 0.878874 H\n0.907644 0.186301 0.378874 H\n0.407644 0.313699 0.121126 H\n0.092356 0.813699 0.621126 H\n0.535844 0.738072 0.755399 H\n0.964156 0.238072 0.255399 H\n0.464156 0.261928 0.244601 H\n0.035844 0.761928 0.744601 H\n0.515317 0.694229 0.920403 H\n0.984683 0.194229 0.420403 H\n0.484683 0.305771 0.079597 H\n0.015317 0.805771 0.579597 H\n0.603339 0.059504 0.716382 H\n0.896661 0.559504 0.216382 H\n0.396661 0.940496 0.283618 H\n0.103339 0.440496 0.783618 H\n0.583785 0.936453 0.646143 H\n0.916215 0.436453 0.146143 H\n0.416215 0.063547 0.353857 H\n0.083785 0.563547 0.853857 H\n0.645771 0.905737 0.756941 H\n0.854229 0.405737 0.256941 H\n0.354229 0.094263 0.243059 H\n0.145771 0.594263 0.743059 H\n0.465189 0.901873 0.872362 H\n0.034811 0.401873 0.372362 H\n0.534811 0.098127 0.127638 H\n0.965189 0.598127 0.627638 H\n0.486807 0.952592 0.706816 H\n0.013193 0.452592 0.206816 H\n0.513193 0.047408 0.293184 H\n0.986807 0.547408 0.793184 H\n0.503780 0.060479 0.795512 H\n0.996220 0.560479 0.295512 H\n0.496220 0.939521 0.204488 H\n0.003780 0.439521 0.704488 H\n0.237757 0.856265 0.721866 C\n0.262243 0.356265 0.221866 C\n0.762243 0.143735 0.278134 C\n0.737757 0.643735 0.778134 C\n0.256593 0.097755 0.635095 C\n0.243407 0.597755 0.135095 C\n0.743407 0.902245 0.364905 C\n0.756593 0.402245 0.864905 C\n0.325965 0.951200 0.795752 C\n0.174035 0.451200 0.295752 C\n0.674035 0.048800 0.204248 C\n0.825965 0.548800 0.704248 C\n0.325305 0.946668 0.581354 C\n0.174695 0.446668 0.081354 C\n0.674695 0.053332 0.418646 C\n0.825305 0.553332 0.918646 C\n0.579161 0.892237 0.961329 C\n0.920839 0.392237 0.461329 C\n0.420839 0.107763 0.038671 C\n0.079161 0.607763 0.538671 C\n0.549896 0.739692 0.848543 C\n0.950104 0.239692 0.348543 C\n0.450104 0.260308 0.151457 C\n0.049896 0.760308 0.651457 C\n0.601203 0.951157 0.731701 C\n0.898797 0.451157 0.231701 C\n0.398797 0.048843 0.268299 C\n0.101203 0.548843 0.768299 C\n0.498590 0.955571 0.800587 C\n0.001410 0.455571 0.300587 C\n0.501410 0.044429 0.199413 C\n0.998590 0.544429 0.699413 C\n0.286287 0.961730 0.684324 N\n0.213713 0.461730 0.184324 N\n0.713713 0.038270 0.315676 N\n0.786287 0.538270 0.815676 N\n0.557696 0.884689 0.836866 N\n0.942304 0.384689 0.336866 N\n0.442304 0.115311 0.163134 N\n0.057696 0.615311 0.663134 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Hg",
"Te",
"H",
"C",
"N"
],
"chemical_system": "C-H-Hg-N-Te",
"density": 3.5274567470429665,
"density_atomic": 0.06784426860579999,
"volume": 2476.2592839808094,
"volume_molar": 8.876417837136456,
"formula_full": "Hg8 Te24 H96 C32 N8",
"formula_reduced": "HgTe3H12C4N",
"formula_anonymous": "ABC3D4E12",
"energy": -797.7535029900001,
"energy_per_atom": -4.748532755892858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -784.7375029900002,
"band_gap": 0.806,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.842000Z",
"spacegroup": 14
},
{
"id": "mp-1337917",
"created_at": "2022-09-04T14:46:38.484750Z",
"structure_string": "Li4 Si12 H108 C36 N8\n1.0\n9.222744 0.000000 0.000000\n-4.370379 9.029190 0.000000\n-0.885394 -5.238644 22.488253\nLi Si H C N\n4 12 108 36 8\ndirect\n0.895681 0.973826 0.975079 Li\n0.104319 0.026174 0.024921 Li\n0.024456 0.398257 0.494898 Li\n0.975544 0.601743 0.505102 Li\n0.310535 0.236305 0.907614 Si\n0.689465 0.763695 0.092386 Si\n0.963086 0.997828 0.842087 Si\n0.036914 0.002172 0.157913 Si\n0.116370 0.811415 0.896827 Si\n0.883630 0.188585 0.103173 Si\n0.299044 0.756903 0.409204 Si\n0.700956 0.243097 0.590796 Si\n0.927405 0.457950 0.358839 Si\n0.072595 0.542050 0.641161 Si\n0.202484 0.370510 0.379065 Si\n0.797516 0.629490 0.620935 Si\n0.443776 0.200349 0.989456 H\n0.556224 0.799651 0.010544 H\n0.513464 0.393680 0.963291 H\n0.486536 0.606320 0.036709 H\n0.317602 0.290296 0.012469 H\n0.682398 0.709704 0.987531 H\n0.243221 0.400829 0.839168 H\n0.756779 0.599171 0.160832 H\n0.209614 0.431889 0.913846 H\n0.790386 0.568111 0.086154 H\n0.414381 0.508143 0.869512 H\n0.585619 0.491857 0.130488 H\n0.507818 0.140900 0.861789 H\n0.492182 0.859100 0.138211 H\n0.435648 0.210140 0.805791 H\n0.564352 0.789860 0.194209 H\n0.585947 0.337042 0.839754 H\n0.414053 0.662958 0.160246 H\n0.735796 0.025234 0.909595 H\n0.264204 0.974766 0.090405 H\n0.918125 0.202192 0.886639 H\n0.081875 0.797808 0.113361 H\n0.788605 0.123910 0.836948 H\n0.211395 0.876090 0.163052 H\n0.039846 0.132637 0.739333 H\n0.960154 0.867363 0.260667 H\n0.196283 0.231193 0.777472 H\n0.803717 0.768807 0.222528 H\n0.185085 0.066374 0.750197 H\n0.814915 0.933626 0.249803 H\n0.753486 0.852695 0.788470 H\n0.246514 0.147305 0.211530 H\n0.870297 0.755447 0.799490 H\n0.129703 0.244553 0.200510 H\n0.714110 0.745873 0.859137 H\n0.285890 0.254127 0.140863 H\n0.346479 0.933410 0.949364 H\n0.653521 0.066590 0.050636 H\n0.162215 0.796569 0.999736 H\n0.837785 0.203431 0.000264 H\n0.283310 0.737457 0.950427 H\n0.716690 0.262543 0.049573 H\n0.362568 0.925615 0.810568 H\n0.637432 0.074385 0.189432 H\n0.277479 0.725943 0.825910 H\n0.722521 0.274057 0.174090 H\n0.180855 0.810223 0.786762 H\n0.819145 0.189777 0.213238 H\n0.864818 0.595106 0.960760 H\n0.135182 0.404894 0.039240 H\n0.851699 0.595147 0.884956 H\n0.148301 0.404853 0.115044 H\n0.987604 0.536465 0.911587 H\n0.012396 0.463535 0.088413 H\n0.559545 0.722441 0.389360 H\n0.440455 0.277559 0.610640 H\n0.599315 0.903536 0.405694 H\n0.400685 0.096464 0.594306 H\n0.508213 0.746385 0.463975 H\n0.491787 0.253615 0.536025 H\n0.147722 0.900299 0.448107 H\n0.852278 0.099701 0.551893 H\n0.222051 0.838287 0.505995 H\n0.777949 0.161713 0.494005 H\n0.360342 0.993041 0.450244 H\n0.639658 0.006959 0.549756 H\n0.222505 0.852581 0.321064 H\n0.777495 0.147419 0.678936 H\n0.434170 0.960421 0.322077 H\n0.565830 0.039579 0.677923 H\n0.368496 0.785256 0.296917 H\n0.631504 0.214744 0.703083 H\n0.677092 0.226879 0.415309 H\n0.322908 0.773121 0.584691 H\n0.660844 0.278407 0.342377 H\n0.339156 0.721593 0.657623 H\n0.777064 0.180251 0.353081 H\n0.222936 0.819749 0.646919 H\n0.935887 0.699549 0.385344 H\n0.064113 0.300451 0.614656 H\n0.757150 0.588857 0.358787 H\n0.242850 0.411143 0.641213 H\n0.766540 0.539784 0.432732 H\n0.233460 0.460216 0.567268 H\n0.111860 0.634098 0.264713 H\n0.888140 0.365902 0.735287 H\n0.059290 0.444592 0.256542 H\n0.940710 0.555408 0.743458 H\n0.911538 0.512558 0.254604 H\n0.088462 0.487442 0.745396 H\n0.459233 0.413086 0.309121 H\n0.540767 0.586914 0.690879 H\n0.346158 0.484269 0.272970 H\n0.653842 0.515731 0.727030 H\n0.467126 0.589154 0.321037 H\n0.532874 0.410846 0.678963 H\n0.162709 0.129759 0.348979 H\n0.837291 0.870241 0.651021 H\n0.976327 0.104915 0.396492 H\n0.023673 0.895085 0.603508 H\n0.027418 0.184730 0.320144 H\n0.972582 0.815270 0.679856 H\n0.185108 0.257698 0.482762 H\n0.814892 0.742302 0.517238 H\n0.364092 0.285341 0.431554 H\n0.635908 0.714659 0.568446 H\n0.356637 0.441891 0.460744 H\n0.643363 0.558110 0.539256 H\n0.403464 0.282986 0.974837 C\n0.596536 0.717014 0.025163 C\n0.291325 0.409537 0.879705 C\n0.708675 0.590463 0.120295 C\n0.473504 0.228369 0.848163 C\n0.526496 0.771631 0.151837 C\n0.841371 0.096519 0.872538 C\n0.158629 0.903481 0.127462 C\n0.111210 0.118661 0.770870 C\n0.888790 0.881339 0.229130 C\n0.812336 0.820052 0.820730 C\n0.187664 0.179948 0.179270 C\n0.239011 0.822824 0.954662 C\n0.760989 0.177176 0.045338 C\n0.246501 0.820309 0.822882 C\n0.753499 0.179691 0.177118 C\n0.936314 0.617386 0.915060 C\n0.063686 0.382614 0.084940 C\n0.510388 0.783111 0.417765 C\n0.489612 0.216889 0.582235 C\n0.250778 0.882277 0.458250 C\n0.749222 0.117723 0.541750 C\n0.332285 0.845033 0.329847 C\n0.667715 0.154967 0.670153 C\n0.745054 0.266610 0.368745 C\n0.254946 0.733390 0.631255 C\n0.840340 0.584448 0.386948 C\n0.159660 0.415552 0.613052 C\n0.011658 0.518414 0.276014 C\n0.988342 0.481586 0.723986 C\n0.385672 0.475266 0.314579 C\n0.614328 0.524734 0.685421 C\n0.078349 0.180410 0.359330 C\n0.921651 0.819590 0.640670 C\n0.283179 0.337416 0.445201 C\n0.716821 0.662584 0.554799 C\n0.129221 0.072199 0.935135 N\n0.870779 0.927801 0.064865 N\n0.051356 0.954359 0.898135 N\n0.948644 0.045641 0.101865 N\n0.132000 0.581512 0.435811 N\n0.868000 0.418488 0.564189 N\n0.075395 0.458138 0.399036 N\n0.924605 0.541862 0.600964 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.9027531966918471,
"density_atomic": 0.08971077682437555,
"volume": 1872.6847090945298,
"volume_molar": 6.712839831706495,
"formula_full": "Li4 Si12 H108 C36 N8",
"formula_reduced": "LiSi3H27C9N2",
"formula_anonymous": "AB2C3D9E27",
"energy": -807.8386668300001,
"energy_per_atom": -4.808563493035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -804.95066683,
"band_gap": 0.6568,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.803000Z",
"spacegroup": 2
},
{
"id": "mp-1213396",
"created_at": "2022-09-04T14:45:59.956607Z",
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{
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},
{
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"nelements": 4,
"elements": [
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"chemical_system": "K-O-P-Zn",
"density": 3.1103203825586707,
"density_atomic": 0.06572909041898839,
"volume": 2555.9459126710613,
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"formula_full": "K24 Zn24 P24 O96",
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"updated_at": "2021-11-28T01:34:52.023000Z",
"spacegroup": 173
},
{
"id": "mp-758000",
"created_at": "2022-09-04T14:40:22.781683Z",
"structure_string": "Li24 Fe24 P24 O96\n1.0\n5.062440 -8.768403 0.000000\n5.062440 8.768403 0.000000\n0.000000 0.000000 22.915874\nLi Fe P O\n24 24 24 96\ndirect\n0.002072 0.943323 0.418920 Li\n0.063592 0.563129 0.916442 Li\n0.061237 0.515981 0.256106 Li\n0.018864 0.477882 0.586998 Li\n0.459019 0.981136 0.920331 Li\n0.454744 0.938763 0.589440 Li\n0.056677 0.058749 0.085587 Li\n0.499537 0.936408 0.249775 Li\n0.058749 0.002072 0.252254 Li\n0.436871 0.500463 0.583108 Li\n0.484019 0.545256 0.922773 Li\n0.522118 0.540981 0.253664 Li\n0.477882 0.459019 0.753664 Li\n0.515981 0.454744 0.422773 Li\n0.563129 0.499537 0.083108 Li\n0.941251 0.997928 0.752254 Li\n0.500463 0.063592 0.749775 Li\n0.943323 0.941251 0.585587 Li\n0.545256 0.061237 0.089440 Li\n0.540981 0.018864 0.420331 Li\n0.981136 0.522118 0.086998 Li\n0.938763 0.484019 0.756106 Li\n0.936408 0.436871 0.416442 Li\n0.997928 0.056677 0.918920 Li\n0.143856 0.832695 0.679046 Fe\n0.187147 0.883434 0.009640 Fe\n0.173775 0.787013 0.376770 Fe\n0.116566 0.303713 0.676307 Fe\n0.331176 0.676151 0.818361 Fe\n0.323849 0.655024 0.485027 Fe\n0.344976 0.668824 0.151694 Fe\n0.167305 0.311161 0.345712 Fe\n0.212987 0.386762 0.043437 Fe\n0.613238 0.826225 0.710104 Fe\n0.303713 0.187147 0.842974 Fe\n0.311161 0.143856 0.512379 Fe\n0.688839 0.856144 0.012379 Fe\n0.696287 0.812853 0.342974 Fe\n0.386762 0.173775 0.210104 Fe\n0.787013 0.613238 0.543437 Fe\n0.832695 0.688839 0.845712 Fe\n0.655024 0.331176 0.651694 Fe\n0.676151 0.344976 0.985027 Fe\n0.668824 0.323849 0.318361 Fe\n0.883434 0.696287 0.176307 Fe\n0.826225 0.212987 0.876770 Fe\n0.812853 0.116566 0.509640 Fe\n0.856144 0.167305 0.179046 Fe\n0.172346 0.854895 0.813433 P\n0.129075 0.777604 0.508915 P\n0.217506 0.880520 0.146827 P\n0.119480 0.336986 0.813494 P\n0.327436 0.688606 0.009045 P\n0.145105 0.317451 0.480100 P\n0.311394 0.638831 0.675711 P\n0.361169 0.672564 0.342378 P\n0.222396 0.351470 0.175582 P\n0.648530 0.870925 0.842248 P\n0.336986 0.217506 0.980161 P\n0.317451 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"elements": [
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],
"chemical_system": "Fe-Li-O-P",
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"formula_full": "Li24 Fe24 P24 O96",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -1241.36846339,
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"updated_at": "2021-11-28T01:34:55.703000Z",
"spacegroup": 170
}
]
}