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{
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"formula_full": "Mo4 H66 C26 S4 N8 Cl6 O10",
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"updated_at": "2021-11-28T01:39:32.724000Z",
"spacegroup": 2
},
{
"id": "mp-1198363",
"created_at": "2022-09-04T14:48:25.936841Z",
"structure_string": "K8 U4 H16 C16 S4 N4 O40\n1.0\n15.120840 0.000000 0.000000\n0.000000 8.116682 0.000000\n0.000000 6.541349 11.195409\nK U H C S N O\n8 4 16 16 4 4 40\ndirect\n0.191560 0.710792 0.243132 K\n0.308440 0.710792 0.743132 K\n0.808440 0.289208 0.756868 K\n0.691560 0.289208 0.256868 K\n0.124061 0.311311 0.112444 K\n0.375939 0.311311 0.612444 K\n0.875939 0.688689 0.887556 K\n0.624061 0.688689 0.387556 K\n0.418698 0.122535 0.181455 U\n0.081302 0.122535 0.681455 U\n0.581302 0.877465 0.818545 U\n0.918698 0.877465 0.318545 U\n0.256236 0.276889 0.325005 H\n0.243764 0.276889 0.825005 H\n0.743764 0.723111 0.674995 H\n0.756236 0.723111 0.174995 H\n0.158451 0.289171 0.363489 H\n0.341549 0.289171 0.863489 H\n0.841549 0.710829 0.636511 H\n0.658451 0.710829 0.136511 H\n0.100197 0.619982 0.851276 H\n0.399803 0.619982 0.351276 H\n0.899803 0.380018 0.148724 H\n0.600197 0.380018 0.648724 H\n0.110401 0.442687 0.834504 H\n0.389599 0.442687 0.334504 H\n0.889599 0.557313 0.165496 H\n0.610401 0.557313 0.665496 H\n0.333639 0.597279 0.037499 C\n0.166361 0.597279 0.537499 C\n0.666361 0.402721 0.962501 C\n0.833639 0.402721 0.462501 C\n0.423452 0.827301 0.472831 C\n0.076548 0.827301 0.972831 C\n0.576548 0.172699 0.527169 C\n0.923452 0.172699 0.027169 C\n0.388764 0.019188 0.458620 C\n0.111236 0.019188 0.958620 C\n0.611236 0.980812 0.541380 C\n0.888764 0.980812 0.041380 C\n0.516218 0.905291 0.053249 C\n0.983782 0.905291 0.553249 C\n0.483782 0.094709 0.946751 C\n0.016218 0.094709 0.446751 C\n0.305215 0.816727 0.980033 S\n0.194785 0.816727 0.480033 S\n0.694785 0.183273 0.019967 S\n0.805215 0.183273 0.519967 S\n0.353795 0.433652 0.079195 N\n0.146205 0.433652 0.579195 N\n0.646205 0.566348 0.920805 N\n0.853795 0.566348 0.420805 N\n0.311291 0.023331 0.179633 O\n0.188709 0.023331 0.679633 O\n0.688709 0.976669 0.820367 O\n0.811291 0.976669 0.320367 O\n0.526282 0.218271 0.184255 O\n0.973718 0.218271 0.684255 O\n0.473718 0.781729 0.815745 O\n0.026282 0.781729 0.315745 O\n0.445788 0.840134 0.372134 O\n0.054212 0.840134 0.872134 O\n0.554212 0.159866 0.627866 O\n0.945788 0.159866 0.127866 O\n0.376239 0.152353 0.347928 O\n0.123761 0.152353 0.847928 O\n0.623761 0.847647 0.652072 O\n0.876239 0.847647 0.152072 O\n0.427458 0.681133 0.572685 O\n0.072542 0.681133 0.072685 O\n0.572542 0.318867 0.427315 O\n0.927458 0.318867 0.927315 O\n0.375200 0.035345 0.547240 O\n0.124800 0.035345 0.047240 O\n0.624800 0.964655 0.452760 O\n0.875200 0.964655 0.952760 O\n0.498250 0.873648 0.156791 O\n0.001750 0.873648 0.656791 O\n0.501750 0.126352 0.843209 O\n0.998250 0.126352 0.343209 O\n0.440311 0.203794 0.972384 O\n0.059689 0.203794 0.472384 O\n0.559689 0.796206 0.027616 O\n0.940311 0.796206 0.527616 O\n0.198317 0.335942 0.294454 O\n0.301683 0.335942 0.794454 O\n0.801683 0.664058 0.705546 O\n0.698317 0.664058 0.205546 O\n0.142137 0.522265 0.859069 O\n0.357863 0.522265 0.359069 O\n0.857863 0.477735 0.140931 O\n0.642137 0.477735 0.640931 O\n",
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{
"id": "mp-1221200",
"created_at": "2022-09-04T14:48:26.029770Z",
"structure_string": "Na8 Li8 Mn2 Fe6 P8 O32 F8\n1.0\n11.122789 0.000000 0.000000\n0.000000 6.440123 0.000000\n0.000000 6.392631 11.627793\nNa Li Mn Fe P O F\n8 8 2 6 8 32 8\ndirect\n0.273476 0.853551 0.153510 Na\n0.773476 0.146449 0.346490 Na\n0.726477 0.660314 0.846845 Na\n0.226477 0.339686 0.653155 Na\n0.726524 0.146449 0.846490 Na\n0.226524 0.853551 0.653510 Na\n0.273523 0.339686 0.153155 Na\n0.773523 0.660314 0.346845 Na\n0.222754 0.342134 0.908059 Li\n0.722754 0.657866 0.591941 Li\n0.777246 0.657866 0.091941 Li\n0.277246 0.342134 0.408059 Li\n0.549365 0.017516 0.232216 Li\n0.049365 0.982484 0.267784 Li\n0.450635 0.982484 0.767784 Li\n0.950635 0.017516 0.732216 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.253946 0.829579 0.419661 P\n0.753946 0.170421 0.080339 P\n0.746054 0.170421 0.580339 P\n0.246054 0.829579 0.919661 P\n0.459789 0.493416 0.756787 P\n0.959789 0.506584 0.743213 P\n0.540211 0.506584 0.243213 P\n0.040211 0.493416 0.256787 P\n0.009395 0.378947 0.869436 O\n0.509395 0.621053 0.630564 O\n0.990605 0.621053 0.130564 O\n0.490605 0.378947 0.369436 O\n0.127677 0.766803 0.481659 O\n0.627677 0.233197 0.018341 O\n0.872323 0.233197 0.518341 O\n0.372323 0.766803 0.981659 O\n0.321197 0.491658 0.758698 O\n0.821197 0.508342 0.741302 O\n0.678803 0.508342 0.241302 O\n0.178803 0.491658 0.258698 O\n0.491214 0.369991 0.180026 O\n0.991214 0.630009 0.319974 O\n0.509386 0.233109 0.816504 O\n0.009386 0.766891 0.683496 O\n0.508786 0.630009 0.819974 O\n0.008786 0.369991 0.680026 O\n0.490614 0.766891 0.183496 O\n0.990614 0.233109 0.316504 O\n0.320366 0.588694 0.462129 O\n0.820366 0.411306 0.037871 O\n0.680333 0.013680 0.537612 O\n0.180333 0.986320 0.962388 O\n0.679634 0.411306 0.537871 O\n0.179634 0.588694 0.962129 O\n0.319667 0.986320 0.462388 O\n0.819667 0.013680 0.037612 O\n0.234497 0.960011 0.289862 O\n0.734497 0.039989 0.210138 O\n0.765503 0.039989 0.710138 O\n0.265503 0.960011 0.789862 O\n0.063246 0.143297 0.106726 F\n0.563246 0.856703 0.393274 F\n0.936754 0.856703 0.893274 F\n0.436754 0.143297 0.606726 F\n0.368422 0.223130 0.028492 F\n0.868422 0.776870 0.471508 F\n0.631578 0.776870 0.971508 F\n0.131578 0.223130 0.528492 F\n",
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},
{
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{
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{
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0.011863 H\n0.407529 0.697049 0.988137 H\n0.740213 0.224801 0.017997 H\n0.259787 0.775199 0.982003 H\n0.696772 0.304716 0.928728 H\n0.303228 0.695284 0.071272 H\n0.498815 0.207190 0.019201 H\n0.501185 0.792810 0.980799 H\n0.538350 0.144555 0.941529 H\n0.461651 0.855445 0.058471 H\n0.573799 0.057048 0.032310 H\n0.426201 0.942952 0.967690 H\n0.889397 0.044157 0.750867 H\n0.110603 0.955843 0.249133 H\n0.175759 0.926439 0.591937 H\n0.824241 0.073561 0.408063 H\n0.113214 0.077024 0.584205 H\n0.886786 0.922976 0.415795 H\n0.191750 0.982522 0.658435 H\n0.808250 0.017478 0.341565 H\n0.069018 0.844302 0.630595 H\n0.930982 0.155698 0.369405 H\n0.003001 0.832085 0.725979 H\n0.996999 0.167915 0.274021 H\n0.920906 0.926233 0.652829 H\n0.079094 0.073767 0.347171 H\n0.702540 0.445663 0.751357 H\n0.297460 0.554337 0.248643 H\n0.738117 0.602290 0.888900 H\n0.261883 0.397710 0.111100 H\n0.823859 0.452637 0.902704 H\n0.176141 0.547363 0.097296 H\n0.861391 0.549193 0.820833 H\n0.138609 0.450807 0.179167 H\n0.586071 0.659727 0.861220 H\n0.413929 0.340273 0.138780 H\n0.576848 0.657693 0.771300 H\n0.423152 0.342307 0.228700 H\n0.543159 0.559079 0.853509 H\n0.456841 0.440921 0.146491 H\n0.259854 0.189814 0.583423 H\n0.740146 0.810186 0.416577 H\n0.331733 0.270048 0.350121 H\n0.668267 0.729952 0.649879 H\n0.201695 0.254515 0.388285 H\n0.798305 0.745485 0.611715 H\n0.211579 0.381347 0.388954 H\n0.788421 0.618653 0.611046 H\n0.461296 0.169471 0.409296 H\n0.538704 0.830529 0.590704 H\n0.451321 0.196111 0.496967 H\n0.548679 0.803889 0.503033 H\n0.434996 0.074265 0.494022 H\n0.565004 0.925735 0.505978 H\n0.683943 0.505553 0.589507 H\n0.316057 0.494447 0.410493 H\n0.834670 0.241838 0.479958 H\n0.165330 0.758162 0.520042 H\n0.914034 0.325804 0.460707 H\n0.085966 0.674196 0.539293 H\n0.908957 0.225143 0.549215 H\n0.091043 0.774857 0.450785 H\n0.657278 0.326484 0.501253 H\n0.342722 0.673516 0.498747 H\n0.596824 0.373211 0.586961 H\n0.403176 0.626789 0.413039 H\n0.600516 0.474278 0.497936 H\n0.399484 0.525722 0.502064 H\n0.024683 0.261265 0.959091 C\n0.975317 0.738735 0.040909 C\n0.004916 0.204039 0.095129 C\n0.995084 0.795961 0.904871 C\n0.094529 0.342360 0.019992 C\n0.905471 0.657640 0.980008 C\n0.764685 0.078373 0.940184 C\n0.235315 0.921627 0.059816 C\n0.675714 0.252198 0.983708 C\n0.324286 0.747802 0.016292 C\n0.565033 0.138865 0.992358 C\n0.434968 0.861135 0.007642 C\n0.965620 0.057048 0.715701 C\n0.034380 0.942952 0.284299 C\n0.133908 0.993314 0.623797 C\n0.866092 0.006686 0.376203 C\n0.002766 0.892061 0.670896 C\n0.997234 0.107939 0.329104 C\n0.763054 0.444305 0.780340 C\n0.236946 0.555695 0.219660 C\n0.790651 0.531922 0.860427 C\n0.209349 0.468077 0.139573 C\n0.599272 0.603695 0.826291 C\n0.400728 0.396305 0.173709 C\n0.222180 0.240456 0.531770 C\n0.777820 0.759544 0.468230 C\n0.257008 0.288623 0.394530 C\n0.742992 0.711377 0.605470 C\n0.417475 0.164141 0.467814 C\n0.582525 0.835859 0.532186 C\n0.766703 0.441104 0.568815 C\n0.233297 0.558896 0.431185 C\n0.860740 0.286561 0.504334 C\n0.139260 0.713439 0.495666 C\n0.646212 0.388725 0.530443 C\n0.353788 0.611275 0.469557 C\n0.697660 0.041723 0.586607 I\n0.302340 0.958277 0.413393 I\n0.687027 0.892136 0.826598 I\n0.312973 0.107864 0.173402 I\n0.400737 0.968509 0.721248 I\n0.599263 0.031491 0.278752 I\n0.620121 0.259798 0.754870 I\n0.379879 0.740202 0.245130 I\n0.363901 0.333552 0.632318 I\n0.636099 0.666448 0.367682 I\n0.335899 0.180553 0.867140 I\n0.664101 0.819447 0.132860 I\n0.400181 0.625787 0.674502 I\n0.599819 0.374213 0.325498 I\n0.334848 0.485775 0.913891 I\n0.665152 0.514225 0.086109 I\n0.098406 0.542843 0.774506 I\n0.901594 0.457157 0.225494 I\n0.671092 0.153459 0.972637 N\n0.328908 0.846541 0.027363 N\n0.038099 0.271991 0.022780 N\n0.961901 0.728009 0.977220 N\n0.030956 0.983166 0.671512 N\n0.969044 0.016834 0.328488 N\n0.718851 0.524486 0.820204 N\n0.281149 0.475514 0.179796 N\n0.296390 0.232121 0.467075 N\n0.703610 0.767879 0.532925 N\n0.758079 0.374269 0.535310 N\n0.241921 0.625731 0.464690 N\n0.859102 0.083816 0.920370 O\n0.140898 0.916184 0.079630 O\n0.984049 0.196556 0.957605 O\n0.015951 0.803444 0.042395 O\n0.987227 0.135715 0.717959 O\n0.012774 0.864285 0.282041 O\n0.863622 0.372634 0.775860 O\n0.136378 0.627366 0.224140 O\n0.117663 0.299376 0.535421 O\n0.882337 0.700624 0.464579 O\n0.858459 0.433469 0.577180 O\n0.141541 0.566531 0.422820 O\n0.137695 0.998910 0.878999 O\n0.862305 0.001090 0.121001 O\n0.128730 0.234051 0.750168 O\n0.871270 0.765949 0.249832 O\n0.046284 0.483548 0.622013 O\n0.953716 0.516452 0.377987 O\n",
"nsites": 178,
"nelements": 7,
"elements": [
"Na",
"Bi",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "Bi-C-H-I-N-Na-O",
"density": 2.4234584941968063,
"density_atomic": 0.061395498295932584,
"volume": 2899.235366443673,
"volume_molar": 9.808765996120211,
"formula_full": "Na6 Bi4 H84 C36 I18 N12 O18",
"formula_reduced": "Na3Bi2H42C18I9(N2O3)3",
"formula_anonymous": "A2B3C6D9E9F18G42",
"energy": -920.99214571,
"energy_per_atom": -5.174113178146068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.6261457099998,
"band_gap": 0.03,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.6181839,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.884000Z",
"spacegroup": 2
},
{
"id": "mp-1200911",
"created_at": "2022-09-04T14:40:41.669862Z",
"structure_string": "Mn2 P2 H30 C6 N2 Cl6 O6\n1.0\n-6.452063 0.000000 1.087508\n0.014649 0.000000 -8.745529\n0.000000 -11.090606 0.000000\nMn P H C N Cl O\n2 2 30 6 2 6 6\ndirect\n0.006832 0.866439 0.998582 Mn\n0.993168 0.133561 0.498582 Mn\n0.269614 0.246482 0.000728 P\n0.730386 0.753518 0.500728 P\n0.023103 0.471254 0.124322 H\n0.976897 0.528746 0.624322 H\n0.120503 0.457636 0.265285 H\n0.879497 0.542364 0.765285 H\n0.998199 0.299147 0.199972 H\n0.001801 0.700853 0.699972 H\n0.635911 0.880499 0.861741 H\n0.364089 0.119501 0.361741 H\n0.803551 0.001888 0.798569 H\n0.196449 0.998112 0.298569 H\n0.609423 0.855678 0.125419 H\n0.390577 0.144322 0.625419 H\n0.770328 0.987223 0.185014 H\n0.229673 0.012777 0.685014 H\n0.218959 0.298008 0.791745 H\n0.781041 0.701992 0.291745 H\n0.376278 0.458451 0.868585 H\n0.623722 0.541549 0.368585 H\n0.101139 0.422964 0.888658 H\n0.898861 0.577036 0.388658 H\n0.545735 0.117226 0.063739 H\n0.454265 0.882774 0.563739 H\n0.636151 0.296759 0.985198 H\n0.363849 0.703241 0.485198 H\n0.524594 0.126114 0.903581 H\n0.475406 0.873886 0.403581 H\n0.381868 0.323507 0.202700 H\n0.618132 0.676493 0.702700 H\n0.392596 0.489142 0.106346 H\n0.607404 0.510858 0.606346 H\n0.300212 0.377160 0.132057 C\n0.699788 0.622840 0.632057 C\n0.238190 0.368002 0.874337 C\n0.761810 0.631998 0.374337 C\n0.518841 0.190922 0.987609 C\n0.481159 0.809078 0.487609 C\n0.097782 0.403260 0.182217 N\n0.902218 0.596740 0.682217 N\n0.252009 0.811843 0.165457 Cl\n0.747991 0.188157 0.665457 Cl\n0.834467 0.577277 0.982706 Cl\n0.165533 0.422723 0.482706 Cl\n0.258823 0.838976 0.819650 Cl\n0.741177 0.161024 0.319650 Cl\n0.089529 0.116007 0.020718 O\n0.910471 0.883993 0.520718 O\n0.785714 0.905667 0.847170 O\n0.214286 0.094333 0.347170 O\n0.758750 0.896523 0.130407 O\n0.241250 0.103477 0.630407 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Mn",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O-P",
"density": 1.6213211871991524,
"density_atomic": 0.0863130434890466,
"volume": 625.6296594019741,
"volume_molar": 6.977092356573233,
"formula_full": "Mn2 P2 H30 C6 N2 Cl6 O6",
"formula_reduced": "MnPH15C3N(ClO)3",
"formula_anonymous": "ABCD3E3F3G15",
"energy": -288.6246912,
"energy_per_atom": -5.344901688888888,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -276.7606912,
"band_gap": 4.114,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9943694,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.940000Z",
"spacegroup": 4
}
]
}