HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=102",
"results": [
{
"id": "mp-1247590",
"created_at": "2022-09-04T14:40:37.474951Z",
"structure_string": "Sr4 Ca28 Mn32 O84\n1.0\n11.014219 -0.044711 -0.131589\n-0.059183 15.501537 -0.021457\n-0.128413 -0.013569 10.963002\nSr Ca Mn O\n4 28 32 84\ndirect\n0.003290 0.116795 0.503182 Sr\n0.506983 0.384793 0.986201 Sr\n0.237966 0.384542 0.247026 Sr\n0.230623 0.120721 0.242976 Sr\n0.999699 0.108711 0.003743 Ca\n0.008823 0.622005 0.509005 Ca\n0.016627 0.619738 0.992751 Ca\n0.541609 0.125485 0.477636 Ca\n0.544280 0.129325 0.983373 Ca\n0.530099 0.629891 0.511533 Ca\n0.533175 0.622217 0.974400 Ca\n0.501957 0.379890 0.513043 Ca\n0.515378 0.859587 0.984246 Ca\n0.492296 0.867154 0.508820 Ca\n0.967252 0.387603 0.003776 Ca\n0.958783 0.385840 0.499262 Ca\n0.957840 0.880387 0.000104 Ca\n0.968402 0.873300 0.512502 Ca\n0.233043 0.399501 0.769387 Ca\n0.228310 0.888876 0.271028 Ca\n0.218892 0.871953 0.739262 Ca\n0.762333 0.384035 0.254071 Ca\n0.740531 0.383488 0.754050 Ca\n0.762565 0.868833 0.256972 Ca\n0.739412 0.867438 0.749794 Ca\n0.226891 0.112688 0.749089 Ca\n0.238350 0.624783 0.259790 Ca\n0.267952 0.627729 0.741072 Ca\n0.778748 0.119303 0.249486 Ca\n0.784041 0.122848 0.753894 Ca\n0.781701 0.620909 0.252850 Ca\n0.772454 0.622861 0.758853 Ca\n0.991921 0.994365 0.253078 Mn\n0.993399 0.992646 0.754931 Mn\n0.003339 0.502408 0.250262 Mn\n0.996777 0.499925 0.752151 Mn\n0.507545 0.981868 0.229074 Mn\n0.508423 0.992045 0.735113 Mn\n0.509978 0.493919 0.244913 Mn\n0.495318 0.502408 0.747199 Mn\n0.241598 0.995117 0.012235 Mn\n0.243759 0.999699 0.517952 Mn\n0.253530 0.509879 0.007289 Mn\n0.238318 0.496482 0.511379 Mn\n0.742282 0.999887 0.994654 Mn\n0.744245 0.998418 0.495965 Mn\n0.752882 0.503549 0.000349 Mn\n0.744102 0.503505 0.503694 Mn\n0.265380 0.240927 0.952364 Mn\n0.268785 0.245846 0.472354 Mn\n0.259992 0.753542 0.975039 Mn\n0.248747 0.751051 0.498672 Mn\n0.759182 0.248638 0.003342 Mn\n0.751620 0.249562 0.505478 Mn\n0.754611 0.746485 0.000063 Mn\n0.752921 0.745955 0.505839 Mn\n0.988105 0.253160 0.259529 Mn\n0.997136 0.255525 0.762982 Mn\n0.997441 0.750099 0.263560 Mn\n0.996814 0.749182 0.748763 Mn\n0.522680 0.256570 0.258720 Mn\n0.516845 0.248276 0.748492 Mn\n0.520415 0.749206 0.262928 Mn\n0.502918 0.747773 0.747062 Mn\n0.098585 0.770603 0.606928 O\n0.585154 0.255018 0.100097 O\n0.585049 0.252310 0.590533 O\n0.597410 0.755695 0.108776 O\n0.602297 0.763043 0.602657 O\n0.403223 0.203830 0.354584 O\n0.404537 0.190613 0.850587 O\n0.406059 0.698878 0.362282 O\n0.410227 0.731346 0.898035 O\n0.896015 0.243281 0.413829 O\n0.912574 0.235921 0.922223 O\n0.893335 0.729517 0.407109 O\n0.898424 0.732026 0.901394 O\n0.144144 0.246974 0.336421 O\n0.170274 0.253752 0.793569 O\n0.160036 0.749688 0.335545 O\n0.144926 0.737023 0.847571 O\n0.655834 0.218840 0.350949 O\n0.659997 0.228187 0.853522 O\n0.658606 0.721250 0.354345 O\n0.649443 0.728640 0.854543 O\n0.355779 0.765920 0.644863 O\n0.848149 0.271370 0.153916 O\n0.853295 0.273534 0.651617 O\n0.866079 0.770251 0.140940 O\n0.851701 0.770246 0.647546 O\n0.362299 0.515543 0.162294 O\n0.349004 0.494510 0.646636 O\n0.350595 0.000990 0.161996 O\n0.348892 0.994689 0.669288 O\n0.861089 0.487083 0.142823 O\n0.853267 0.479515 0.643776 O\n0.844979 0.979488 0.139615 O\n0.848456 0.979922 0.643815 O\n0.146965 0.010315 0.370124 O\n0.148782 0.000381 0.863644 O\n0.148586 0.509868 0.357299 O\n0.145998 0.523851 0.859178 O\n0.628150 0.024240 0.339962 O\n0.632917 0.032057 0.842689 O\n0.625200 0.528438 0.365307 O\n0.640883 0.513473 0.856949 O\n0.391697 0.517812 0.897607 O\n0.881270 0.013783 0.386556 O\n0.886424 0.012298 0.894018 O\n0.888074 0.516594 0.389933 O\n0.891824 0.517255 0.895123 O\n0.109896 0.483900 0.105176 O\n0.095883 0.473875 0.614537 O\n0.096022 0.974471 0.118641 O\n0.097699 0.978225 0.620422 O\n0.616083 0.493992 0.109340 O\n0.599724 0.488753 0.609279 O\n0.586632 0.992218 0.076238 O\n0.588158 0.994599 0.579905 O\n0.996536 0.378628 0.279591 O\n0.005946 0.378552 0.796684 O\n0.995848 0.872001 0.293908 O\n0.997543 0.870847 0.791364 O\n0.478967 0.377375 0.290528 O\n0.484960 0.370825 0.758908 O\n0.475279 0.870094 0.291932 O\n0.518194 0.873222 0.778380 O\n0.489461 0.626653 0.719676 O\n0.995170 0.128716 0.217099 O\n0.002269 0.128609 0.732813 O\n0.006396 0.628413 0.217255 O\n0.986910 0.623883 0.716256 O\n0.223729 0.126379 0.016824 O\n0.245488 0.127861 0.538627 O\n0.228997 0.650415 0.051883 O\n0.230197 0.625037 0.523943 O\n0.750815 0.124131 0.036780 O\n0.751223 0.124356 0.538519 O\n0.747708 0.625750 0.036220 O\n0.745689 0.625343 0.546268 O\n0.285908 0.372648 0.483175 O\n0.277632 0.360812 0.998407 O\n0.282055 0.880915 0.474942 O\n0.291757 0.874029 0.992565 O\n0.736771 0.376260 0.467158 O\n0.751227 0.375221 0.970282 O\n0.744399 0.872795 0.465554 O\n0.740718 0.873780 0.964921 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.058966966251043,
"density_atomic": 0.0790809835905667,
"volume": 1871.4992312975533,
"volume_molar": 7.615156623720043,
"formula_full": "Sr4 Ca28 Mn32 O84",
"formula_reduced": "SrCa7Mn8O21",
"formula_anonymous": "AB7C8D21",
"energy": -1143.73988475,
"energy_per_atom": -7.727972194256758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1032.65588475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.601000Z",
"spacegroup": 1
},
{
"id": "mp-743549",
"created_at": "2022-09-04T14:44:26.125624Z",
"structure_string": "Fe6 P16 H52 N2 O72\n1.0\n5.112219 8.478063 0.000000\n-5.112219 8.478063 0.000000\n0.000000 0.358243 16.948722\nFe P H N O\n6 16 52 2 72\ndirect\n0.234548 0.180320 0.756384 Fe\n0.819680 0.765452 0.743616 Fe\n0.765452 0.819680 0.243616 Fe\n0.180320 0.234548 0.256384 Fe\n0.653007 0.346993 0.750000 Fe\n0.346993 0.653007 0.250000 Fe\n0.892990 0.419945 0.869163 P\n0.580055 0.107010 0.630837 P\n0.107010 0.580055 0.130837 P\n0.419945 0.892990 0.369163 P\n0.982992 0.131949 0.647558 P\n0.868051 0.017008 0.852442 P\n0.017008 0.868051 0.352442 P\n0.131949 0.982992 0.147558 P\n0.488521 0.868413 0.850308 P\n0.131587 0.511479 0.649692 P\n0.511479 0.131587 0.149692 P\n0.868413 0.488521 0.350308 P\n0.366459 0.370948 0.869003 P\n0.629052 0.633541 0.630997 P\n0.633541 0.629052 0.130997 P\n0.370948 0.366459 0.369003 P\n0.485990 0.149607 0.019391 H\n0.850393 0.514010 0.480609 H\n0.514010 0.850393 0.980609 H\n0.149607 0.485990 0.519391 H\n0.837906 0.976782 0.651187 H\n0.023218 0.162094 0.848813 H\n0.162094 0.023218 0.348813 H\n0.976782 0.837906 0.151187 H\n0.912724 0.215079 0.520376 H\n0.784921 0.087276 0.979624 H\n0.087276 0.784921 0.479624 H\n0.215079 0.912724 0.020376 H\n0.248051 0.220477 0.955889 H\n0.779523 0.751949 0.544111 H\n0.751949 0.779523 0.044111 H\n0.220477 0.248051 0.455889 H\n0.603372 0.610272 0.844161 H\n0.389728 0.396628 0.655839 H\n0.396628 0.389728 0.155839 H\n0.610272 0.603372 0.344161 H\n0.558433 0.294377 0.957159 H\n0.705623 0.441567 0.542841 H\n0.441567 0.705623 0.042841 H\n0.294377 0.558433 0.457159 H\n0.045064 0.535231 0.855584 H\n0.464769 0.954936 0.644416 H\n0.954936 0.464769 0.144416 H\n0.535231 0.045064 0.355584 H\n0.164527 0.860848 0.823782 H\n0.139152 0.835473 0.676218 H\n0.835473 0.139152 0.176218 H\n0.860848 0.164527 0.323782 H\n0.307825 0.599017 0.732435 H\n0.400983 0.692175 0.767565 H\n0.692175 0.400983 0.267565 H\n0.599017 0.307825 0.232435 H\n0.323096 0.166199 0.530784 H\n0.833801 0.676904 0.969216 H\n0.676904 0.833801 0.469216 H\n0.166199 0.323096 0.030784 H\n0.112517 0.188344 0.532498 H\n0.811656 0.887483 0.967502 H\n0.887483 0.811656 0.467502 H\n0.188344 0.112517 0.032498 H\n0.777917 0.323295 0.973689 H\n0.676705 0.222083 0.526311 H\n0.222083 0.676705 0.026311 H\n0.323295 0.777917 0.473689 H\n0.716855 0.310074 0.057011 H\n0.689926 0.283145 0.442989 H\n0.283145 0.689926 0.942989 H\n0.310074 0.716855 0.557011 H\n0.295983 0.704017 0.750000 N\n0.704017 0.295983 0.250000 N\n0.448461 0.058300 0.664734 O\n0.941700 0.551539 0.835266 O\n0.551539 0.941700 0.335266 O\n0.058300 0.448461 0.164734 O\n0.037002 0.261579 0.832195 O\n0.738421 0.962998 0.667805 O\n0.962998 0.738421 0.167805 O\n0.261579 0.037002 0.332195 O\n0.746352 0.457488 0.819127 O\n0.542512 0.253648 0.680873 O\n0.253648 0.542512 0.180873 O\n0.457488 0.746352 0.319127 O\n0.197027 0.750089 0.814451 O\n0.249911 0.802973 0.685549 O\n0.802973 0.249911 0.185549 O\n0.750089 0.197027 0.314451 O\n0.737896 0.162936 0.820721 O\n0.837064 0.262104 0.679279 O\n0.262104 0.837064 0.179279 O\n0.162936 0.737896 0.320721 O\n0.130156 0.104795 0.685259 O\n0.895205 0.869844 0.814741 O\n0.869844 0.895205 0.314741 O\n0.104795 0.130156 0.185259 O\n0.971469 0.985386 0.634311 O\n0.014614 0.028531 0.865689 O\n0.028531 0.014614 0.365689 O\n0.985386 0.971469 0.134311 O\n0.002491 0.189929 0.555877 O\n0.810071 0.997509 0.944123 O\n0.997509 0.810071 0.444123 O\n0.189929 0.002491 0.055877 O\n0.145293 0.365948 0.687556 O\n0.634052 0.854707 0.812444 O\n0.854707 0.634052 0.312444 O\n0.365948 0.145293 0.187556 O\n0.339927 0.971574 0.808486 O\n0.028426 0.660073 0.691514 O\n0.660073 0.028426 0.191514 O\n0.971574 0.339927 0.308486 O\n0.467043 0.928698 0.937886 O\n0.071302 0.532957 0.562114 O\n0.532957 0.071302 0.062114 O\n0.928698 0.467043 0.437886 O\n0.500358 0.702791 0.857499 O\n0.297209 0.499642 0.642501 O\n0.499642 0.297209 0.142501 O\n0.702791 0.500358 0.357499 O\n0.340976 0.248054 0.826073 O\n0.751946 0.659024 0.673927 O\n0.659024 0.751946 0.173927 O\n0.248054 0.340976 0.326073 O\n0.462551 0.428163 0.819460 O\n0.571837 0.537449 0.680540 O\n0.537449 0.571837 0.180540 O\n0.428163 0.462551 0.319460 O\n0.470090 0.276814 0.944178 O\n0.723186 0.529910 0.555822 O\n0.529910 0.723186 0.055822 O\n0.276814 0.470090 0.444178 O\n0.216414 0.494577 0.900592 O\n0.505423 0.783586 0.599408 O\n0.783586 0.505423 0.099408 O\n0.494577 0.216414 0.400592 O\n0.234652 0.178765 0.500492 O\n0.821235 0.765348 0.999508 O\n0.765348 0.821235 0.499508 O\n0.178765 0.234652 0.000492 O\n0.725245 0.273610 0.002591 O\n0.726390 0.274755 0.497409 O\n0.274755 0.726390 0.997409 O\n0.273610 0.725245 0.502591 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Fe",
"P",
"H",
"N",
"O"
],
"chemical_system": "Fe-H-N-O-P",
"density": 2.3317516254764254,
"density_atomic": 0.10073692129977989,
"volume": 1469.1733486630128,
"volume_molar": 5.978086963844069,
"formula_full": "Fe6 P16 H52 N2 O72",
"formula_reduced": "Fe3P8H26NO36",
"formula_anonymous": "AB3C8D26E36",
"energy": -923.52764566,
"energy_per_atom": -6.240051659864864,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -859.80564566,
"band_gap": 1.3934000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.8894998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.399000Z",
"spacegroup": 15
},
{
"id": "mp-1205195",
"created_at": "2022-09-04T14:41:33.597670Z",
"structure_string": "V4 H96 C32 N16\n1.0\n8.819390 0.000000 0.000000\n1.132760 12.767703 0.000000\n2.752649 3.399379 14.144669\nV H C N\n4 96 32 16\ndirect\n0.778734 0.751944 0.472519 V\n0.221266 0.248056 0.527481 V\n0.795558 0.752846 0.976076 V\n0.204442 0.247154 0.023924 V\n0.828112 0.511180 0.537780 H\n0.171888 0.488820 0.462220 H\n0.719092 0.502787 0.653759 H\n0.280908 0.497213 0.346241 H\n0.632463 0.471217 0.565216 H\n0.367537 0.528783 0.434784 H\n0.509504 0.627737 0.681553 H\n0.490496 0.372263 0.318447 H\n0.460906 0.735694 0.587903 H\n0.539094 0.264306 0.412097 H\n0.422390 0.600072 0.591398 H\n0.577610 0.399928 0.408602 H\n0.523851 0.866308 0.304642 H\n0.476149 0.133692 0.695358 H\n0.404310 0.888314 0.409540 H\n0.595690 0.111686 0.590460 H\n0.480464 0.755401 0.404358 H\n0.519536 0.244599 0.595642 H\n0.782363 0.992477 0.403193 H\n0.217637 0.007523 0.596807 H\n0.690723 0.997327 0.303981 H\n0.309277 0.002673 0.696019 H\n0.580045 0.026524 0.408788 H\n0.419955 0.973476 0.591212 H\n0.781011 0.575618 0.371093 H\n0.218989 0.424382 0.628907 H\n0.850999 0.661600 0.258671 H\n0.149001 0.338400 0.741329 H\n0.979821 0.566186 0.318264 H\n0.020179 0.433814 0.681736 H\n0.146738 0.704208 0.304500 H\n0.853262 0.295792 0.695500 H\n0.020411 0.805103 0.249068 H\n0.979589 0.194897 0.750932 H\n0.084058 0.818480 0.353512 H\n0.915942 0.181520 0.646488 H\n0.097467 0.704861 0.519974 H\n0.902533 0.295139 0.480026 H\n0.132305 0.827775 0.547783 H\n0.867695 0.172225 0.452217 H\n0.041950 0.722336 0.637972 H\n0.958050 0.277664 0.362028 H\n0.838887 0.851814 0.673277 H\n0.161113 0.148186 0.326723 H\n0.728349 0.921682 0.585273 H\n0.271651 0.078318 0.414727 H\n0.923400 0.954892 0.578277 H\n0.076600 0.045108 0.421723 H\n0.777836 0.671052 0.748023 H\n0.222164 0.328948 0.251977 H\n0.893767 0.612666 0.836514 H\n0.106233 0.387334 0.163486 H\n0.700816 0.571911 0.848932 H\n0.299184 0.428089 0.151068 H\n0.484569 0.694985 0.876443 H\n0.515431 0.305015 0.123557 H\n0.513781 0.826337 0.889714 H\n0.486219 0.173663 0.110286 H\n0.567047 0.793880 0.776835 H\n0.432953 0.206120 0.223165 H\n0.200440 0.639617 0.007058 H\n0.799560 0.360383 0.992942 H\n0.044394 0.669326 0.094516 H\n0.955606 0.330674 0.905484 H\n0.173920 0.771377 0.027596 H\n0.826080 0.228623 0.972404 H\n0.175239 0.839287 0.861548 H\n0.824761 0.160713 0.138452 H\n0.032246 0.801105 0.805933 H\n0.967754 0.198895 0.194067 H\n0.187235 0.708413 0.839331 H\n0.812765 0.291587 0.160669 H\n0.631275 0.043025 0.931575 H\n0.368725 0.956975 0.068425 H\n0.718838 0.966783 0.847418 H\n0.281162 0.033217 0.152582 H\n0.835319 0.037345 0.897660 H\n0.164681 0.962655 0.102340 H\n0.858459 0.975480 0.063812 H\n0.141541 0.024520 0.936188 H\n0.758715 0.859741 0.135007 H\n0.241285 0.140259 0.864993 H\n0.653498 0.982674 0.093423 H\n0.346502 0.017326 0.906577 H\n0.867748 0.525020 0.072395 H\n0.132252 0.474980 0.927605 H\n0.668422 0.493316 0.098241 H\n0.331578 0.506684 0.901759 H\n0.759714 0.515306 0.188841 H\n0.240286 0.484694 0.811159 H\n0.518933 0.759403 0.128684 H\n0.481067 0.240597 0.871316 H\n0.564292 0.648128 0.220832 H\n0.435708 0.351872 0.779168 H\n0.470194 0.626110 0.131263 H\n0.529806 0.373890 0.868737 H\n0.713030 0.526157 0.577232 C\n0.286970 0.473843 0.422768 C\n0.505992 0.651938 0.604726 C\n0.494008 0.348062 0.395274 C\n0.506732 0.840835 0.382992 C\n0.493268 0.159165 0.617008 C\n0.676567 0.974299 0.382299 C\n0.323433 0.025701 0.617701 C\n0.878844 0.622428 0.329685 C\n0.121156 0.377572 0.670315 C\n0.047637 0.760704 0.318970 C\n0.952363 0.239296 0.681030 C\n0.049306 0.763229 0.562173 C\n0.950694 0.236771 0.437827 C\n0.843821 0.887689 0.596684 C\n0.156179 0.112311 0.403316 C\n0.776481 0.641629 0.825023 C\n0.223519 0.358371 0.174977 C\n0.563829 0.762638 0.853811 C\n0.436171 0.237362 0.146189 C\n0.111186 0.701427 0.024233 C\n0.888814 0.298573 0.975767 C\n0.105006 0.772054 0.860482 C\n0.894994 0.227946 0.139518 C\n0.731261 0.989041 0.912651 C\n0.268739 0.010959 0.087349 C\n0.753632 0.928842 0.074664 C\n0.246368 0.071158 0.925336 C\n0.754404 0.542817 0.112453 C\n0.245596 0.457183 0.887547 C\n0.558858 0.674266 0.144363 C\n0.441142 0.325734 0.855637 C\n0.657225 0.637431 0.548826 N\n0.342775 0.362569 0.451174 N\n0.641464 0.861550 0.418422 N\n0.358536 0.138450 0.581578 N\n0.917107 0.701095 0.377000 N\n0.082893 0.298905 0.623000 N\n0.899859 0.809370 0.540379 N\n0.100141 0.190630 0.459621 N\n0.718111 0.727151 0.873066 N\n0.281889 0.272849 0.126934 N\n0.012624 0.730905 0.952654 N\n0.987376 0.269095 0.047346 N\n0.739599 0.895025 0.989865 N\n0.260401 0.104975 0.010135 N\n0.709311 0.656686 0.089196 N\n0.290689 0.343314 0.910804 N\n",
"nsites": 148,
"nelements": 4,
"elements": [
"V",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-V",
"density": 0.947672514012412,
"density_atomic": 0.09292179849062437,
"volume": 1592.7371446101843,
"volume_molar": 6.480869782785814,
"formula_full": "V4 H96 C32 N16",
"formula_reduced": "VH24(C2N)4",
"formula_anonymous": "AB4C8D24",
"energy": -816.74504525,
"energy_per_atom": -5.51854760304054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -810.9690452499999,
"band_gap": 0.0043999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0013121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.773000Z",
"spacegroup": 2
},
{
"id": "mp-649805",
"created_at": "2022-09-04T14:41:00.779561Z",
"structure_string": "Fe16 Ge4 C64 O64\n1.0\n11.895497 0.000000 0.000000\n0.000000 9.561537 0.000000\n0.000000 3.135405 20.524286\nFe Ge C O\n16 4 64 64\ndirect\n0.880176 0.222797 0.303458 Fe\n0.734063 0.531372 0.419881 Fe\n0.724257 0.269760 0.004930 Fe\n0.380176 0.777203 0.196542 Fe\n0.275743 0.730240 0.995070 Fe\n0.858472 0.180217 0.815440 Fe\n0.775743 0.269760 0.504930 Fe\n0.234063 0.468628 0.080119 Fe\n0.265937 0.468628 0.580119 Fe\n0.641528 0.180217 0.315440 Fe\n0.358472 0.819783 0.684560 Fe\n0.224257 0.730240 0.495070 Fe\n0.765937 0.531372 0.919881 Fe\n0.619824 0.222797 0.803458 Fe\n0.119824 0.777203 0.696542 Fe\n0.141528 0.819783 0.184560 Fe\n0.259170 0.701855 0.112913 Ge\n0.759170 0.298145 0.387087 Ge\n0.240830 0.701855 0.612913 Ge\n0.740830 0.298145 0.887087 Ge\n0.704383 0.659897 0.351246 C\n0.381209 0.444145 0.102073 C\n0.732185 0.625660 0.489487 C\n0.125601 0.641521 0.226741 C\n0.267815 0.374340 0.510513 C\n0.644589 0.092720 0.244616 C\n0.618791 0.555855 0.897927 C\n0.232550 0.658510 0.420127 C\n0.638401 0.405472 0.765726 C\n0.128490 0.777347 0.995778 C\n0.889880 0.048080 0.351790 C\n0.144589 0.907280 0.255384 C\n0.981767 0.741312 0.668788 C\n0.371510 0.777347 0.495778 C\n0.204383 0.340103 0.148754 C\n0.899361 0.163533 0.226283 C\n0.158618 0.970118 0.120860 C\n0.002749 0.184014 0.839246 C\n0.997251 0.815986 0.160754 C\n0.922443 0.310931 0.490114 C\n0.374399 0.641521 0.726741 C\n0.018233 0.258688 0.331212 C\n0.585730 0.488296 0.422127 C\n0.422443 0.689069 0.009886 C\n0.767815 0.625660 0.989487 C\n0.625601 0.358479 0.273259 C\n0.314394 0.910352 0.972906 C\n0.481767 0.258688 0.831212 C\n0.814394 0.089648 0.527094 C\n0.871510 0.222653 0.004222 C\n0.361599 0.594528 0.234274 C\n0.085730 0.511704 0.077873 C\n0.914270 0.488296 0.922127 C\n0.658618 0.029882 0.379140 C\n0.295617 0.340103 0.648754 C\n0.341382 0.970118 0.620860 C\n0.767450 0.341490 0.579873 C\n0.518233 0.741312 0.168788 C\n0.628490 0.222653 0.504222 C\n0.110120 0.951920 0.648210 C\n0.502749 0.815986 0.660754 C\n0.841382 0.029882 0.879140 C\n0.389880 0.951920 0.148210 C\n0.267450 0.658510 0.920127 C\n0.600639 0.163533 0.726283 C\n0.732550 0.341490 0.079873 C\n0.118791 0.444145 0.602073 C\n0.855411 0.092720 0.744616 C\n0.874399 0.358479 0.773259 C\n0.077557 0.689069 0.509886 C\n0.138401 0.594528 0.734274 C\n0.685606 0.089648 0.027094 C\n0.881209 0.555855 0.397927 C\n0.610120 0.048080 0.851790 C\n0.795617 0.659897 0.851246 C\n0.232185 0.374340 0.010513 C\n0.414270 0.511704 0.577873 C\n0.577557 0.310931 0.990114 C\n0.100639 0.836467 0.773717 C\n0.399361 0.836467 0.273717 C\n0.497251 0.184014 0.339246 C\n0.185606 0.910352 0.472906 C\n0.355411 0.907280 0.755384 C\n0.861599 0.405472 0.265726 C\n0.972589 0.580923 0.380012 O\n0.595210 0.936958 0.881857 O\n0.643436 0.038222 0.198374 O\n0.404790 0.063042 0.118143 O\n0.988911 0.527813 0.079717 O\n0.464532 0.814285 0.493768 O\n0.356564 0.961778 0.801626 O\n0.228487 0.311350 0.967370 O\n0.271513 0.311350 0.467370 O\n0.488911 0.472187 0.420283 O\n0.535468 0.185715 0.506232 O\n0.762118 0.383415 0.629216 O\n0.262118 0.616585 0.870784 O\n0.392487 0.527331 0.752434 O\n0.083813 0.870477 0.824181 O\n0.143633 0.477900 0.759502 O\n0.416187 0.870477 0.324181 O\n0.011089 0.472187 0.920283 O\n0.403502 0.184067 0.354392 O\n0.096498 0.184067 0.854392 O\n0.107513 0.527331 0.252434 O\n0.391273 0.276097 0.848754 O\n0.737882 0.383415 0.129216 O\n0.843647 0.973702 0.542031 O\n0.643633 0.522100 0.740498 O\n0.684766 0.746183 0.306985 O\n0.892487 0.472669 0.747566 O\n0.511089 0.527813 0.579717 O\n0.583813 0.129523 0.675819 O\n0.184766 0.253817 0.193015 O\n0.337900 0.065194 0.578880 O\n0.662100 0.934806 0.421120 O\n0.162100 0.065194 0.078880 O\n0.964532 0.185715 0.006232 O\n0.027411 0.419077 0.619988 O\n0.904790 0.936958 0.381857 O\n0.356367 0.477900 0.259502 O\n0.472589 0.419077 0.119988 O\n0.596498 0.815933 0.645608 O\n0.518435 0.671679 0.017038 O\n0.856367 0.522100 0.240498 O\n0.527411 0.580923 0.880012 O\n0.771513 0.688650 0.032630 O\n0.095210 0.063042 0.618143 O\n0.607513 0.472669 0.247566 O\n0.981565 0.671679 0.517038 O\n0.916187 0.129523 0.175819 O\n0.903502 0.815933 0.145608 O\n0.343647 0.026298 0.957969 O\n0.837900 0.934806 0.921120 O\n0.035468 0.814285 0.993768 O\n0.143436 0.961778 0.301626 O\n0.018435 0.328321 0.482962 O\n0.728487 0.688650 0.532630 O\n0.237882 0.616585 0.370784 O\n0.315234 0.253817 0.693015 O\n0.891273 0.723903 0.651246 O\n0.656353 0.973702 0.042031 O\n0.856564 0.038222 0.698374 O\n0.608727 0.723903 0.151246 O\n0.481565 0.328321 0.982962 O\n0.108727 0.276097 0.348754 O\n0.815234 0.746183 0.806985 O\n0.156353 0.026298 0.457969 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Fe",
"Ge",
"C",
"O"
],
"chemical_system": "C-Fe-Ge-O",
"density": 2.1174329016878866,
"density_atomic": 0.06339913840443977,
"volume": 2334.4165823811218,
"volume_molar": 9.498773818633278,
"formula_full": "Fe16 Ge4 C64 O64",
"formula_reduced": "Fe4Ge(CO)16",
"formula_anonymous": "AB4C16D16",
"energy": -1148.82864519,
"energy_per_atom": -7.762355710743244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1068.76464519,
"band_gap": 2.4775,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0173474,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.363000Z",
"spacegroup": 14
},
{
"id": "mp-1247704",
"created_at": "2022-09-04T14:45:27.532844Z",
"structure_string": "Ca32 Mn28 Cr4 O84\n1.0\n10.967618 -0.051564 -0.166400\n-0.067344 15.435192 0.015687\n-0.160977 0.013332 10.971595\nCa Mn Cr O\n32 28 4 84\ndirect\n0.997082 0.107415 0.511578 Ca\n0.997671 0.111890 0.007019 Ca\n0.010371 0.623708 0.510977 Ca\n0.016362 0.622156 0.991803 Ca\n0.543170 0.125641 0.477110 Ca\n0.545161 0.128843 0.988128 Ca\n0.528462 0.629239 0.511983 Ca\n0.532440 0.621956 0.973378 Ca\n0.511897 0.386719 0.985193 Ca\n0.495447 0.379896 0.511907 Ca\n0.517453 0.860857 0.981804 Ca\n0.491291 0.868890 0.511424 Ca\n0.964439 0.386366 0.005585 Ca\n0.960460 0.387742 0.502542 Ca\n0.956340 0.880558 0.002047 Ca\n0.968565 0.872538 0.509744 Ca\n0.233217 0.393229 0.251741 Ca\n0.236077 0.403856 0.770218 Ca\n0.229354 0.889244 0.270679 Ca\n0.222025 0.873266 0.734705 Ca\n0.748718 0.379806 0.247659 Ca\n0.732955 0.384052 0.752910 Ca\n0.758990 0.869302 0.254266 Ca\n0.736739 0.867236 0.749004 Ca\n0.226654 0.118777 0.240816 Ca\n0.221546 0.111602 0.734760 Ca\n0.238091 0.625713 0.261627 Ca\n0.265865 0.631181 0.740409 Ca\n0.782053 0.116018 0.255144 Ca\n0.781282 0.122565 0.753277 Ca\n0.782892 0.622158 0.254082 Ca\n0.773121 0.623469 0.757242 Ca\n0.993593 0.993653 0.756374 Mn\n0.001361 0.501324 0.253065 Mn\n0.996820 0.499877 0.754478 Mn\n0.504467 0.984971 0.233185 Mn\n0.507140 0.995595 0.736229 Mn\n0.506038 0.490856 0.244395 Mn\n0.496016 0.501142 0.748777 Mn\n0.239735 0.003348 0.511507 Mn\n0.252600 0.515869 0.012208 Mn\n0.238040 0.496232 0.510094 Mn\n0.742258 0.001320 0.997089 Mn\n0.745695 0.997857 0.496374 Mn\n0.751507 0.503033 0.001401 Mn\n0.744307 0.503019 0.501348 Mn\n0.265689 0.244493 0.447919 Mn\n0.260796 0.756324 0.979084 Mn\n0.248995 0.751889 0.498221 Mn\n0.757015 0.249076 0.003708 Mn\n0.751400 0.250540 0.503537 Mn\n0.753951 0.746154 0.000489 Mn\n0.752744 0.746114 0.504797 Mn\n0.992965 0.256664 0.762402 Mn\n0.998296 0.750961 0.262609 Mn\n0.997700 0.750459 0.750125 Mn\n0.516518 0.253054 0.252259 Mn\n0.509417 0.247514 0.751396 Mn\n0.519166 0.749364 0.261980 Mn\n0.503454 0.747350 0.747403 Mn\n0.995394 0.997109 0.254093 Cr\n0.238270 0.995273 0.016623 Cr\n0.268764 0.232849 0.946664 Cr\n0.992226 0.253043 0.267022 Cr\n0.099640 0.770833 0.608826 O\n0.588663 0.262925 0.095585 O\n0.569656 0.250999 0.586950 O\n0.595681 0.755239 0.107719 O\n0.603198 0.762055 0.600064 O\n0.400893 0.187534 0.342154 O\n0.391138 0.180748 0.857447 O\n0.406547 0.696924 0.360268 O\n0.408094 0.731035 0.895566 O\n0.927291 0.235550 0.413176 O\n0.908792 0.235218 0.920604 O\n0.893929 0.729067 0.407737 O\n0.898410 0.733186 0.900922 O\n0.160154 0.253968 0.283361 O\n0.172884 0.250715 0.810840 O\n0.160490 0.749095 0.337277 O\n0.145350 0.738095 0.850668 O\n0.659802 0.223443 0.344222 O\n0.657241 0.226693 0.856391 O\n0.659215 0.722161 0.352656 O\n0.649281 0.728022 0.854225 O\n0.355200 0.766367 0.641791 O\n0.865793 0.275270 0.153238 O\n0.855422 0.277614 0.652769 O\n0.866308 0.770847 0.141555 O\n0.851407 0.770349 0.647700 O\n0.354120 0.510754 0.166493 O\n0.352475 0.487787 0.643833 O\n0.347480 0.008389 0.166810 O\n0.346526 0.001925 0.658621 O\n0.858248 0.483203 0.146020 O\n0.854521 0.479436 0.645704 O\n0.845369 0.979371 0.142632 O\n0.848833 0.978846 0.647245 O\n0.148193 0.013418 0.361252 O\n0.149475 0.008645 0.862625 O\n0.149126 0.511616 0.357128 O\n0.149117 0.524876 0.862756 O\n0.632422 0.022580 0.342269 O\n0.634995 0.032081 0.851290 O\n0.623765 0.527654 0.362469 O\n0.642111 0.516279 0.856764 O\n0.391358 0.509727 0.905643 O\n0.886785 0.014855 0.393437 O\n0.887037 0.014539 0.895772 O\n0.893244 0.521005 0.389514 O\n0.893024 0.516327 0.897839 O\n0.110961 0.476902 0.107234 O\n0.098523 0.474765 0.618473 O\n0.099327 0.972379 0.109858 O\n0.095634 0.980700 0.618777 O\n0.609801 0.489250 0.105945 O\n0.601092 0.485877 0.611656 O\n0.586337 0.992065 0.080542 O\n0.593747 0.993824 0.582032 O\n0.001728 0.380146 0.294268 O\n0.015502 0.378265 0.799814 O\n0.000857 0.872414 0.294085 O\n0.003088 0.873264 0.794731 O\n0.473103 0.374559 0.293462 O\n0.490176 0.374634 0.774018 O\n0.473063 0.870574 0.291327 O\n0.515344 0.871278 0.773695 O\n0.484935 0.623775 0.719868 O\n0.998199 0.127783 0.217691 O\n0.999200 0.129892 0.724521 O\n0.006614 0.627576 0.213587 O\n0.988839 0.624476 0.718862 O\n0.218586 0.137288 0.030363 O\n0.220673 0.132942 0.529105 O\n0.230361 0.651704 0.055589 O\n0.232632 0.623458 0.525927 O\n0.750388 0.125981 0.044199 O\n0.754615 0.124821 0.536402 O\n0.746980 0.624421 0.038337 O\n0.744331 0.624430 0.545599 O\n0.278304 0.372249 0.472627 O\n0.302446 0.331935 0.016260 O\n0.279863 0.883863 0.474603 O\n0.296646 0.878188 0.994831 O\n0.742403 0.377436 0.461468 O\n0.747553 0.375437 0.969562 O\n0.746729 0.872226 0.463239 O\n0.739893 0.874336 0.965614 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.910301622496516,
"density_atomic": 0.07970281572616374,
"volume": 1856.8980110876635,
"volume_molar": 7.555744053874291,
"formula_full": "Ca32 Mn28 Cr4 O84",
"formula_reduced": "Ca8Mn7CrO21",
"formula_anonymous": "AB7C8D21",
"energy": -1150.52418456,
"energy_per_atom": -7.773812057837839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1038.11618456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.9992381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.514000Z",
"spacegroup": 1
},
{
"id": "mp-1247599",
"created_at": "2022-09-04T14:45:39.813826Z",
"structure_string": "Sr12 Ca20 Mn32 O84\n1.0\n11.122921 -0.038086 -0.115575\n-0.049592 15.645928 -0.026791\n-0.112996 -0.017500 11.048949\nSr Ca Mn O\n12 20 32 84\ndirect\n0.998260 0.114202 0.501006 Sr\n0.998000 0.114777 0.000929 Sr\n0.002628 0.623260 0.505554 Sr\n0.508314 0.385993 0.989503 Sr\n0.503262 0.381244 0.509566 Sr\n0.512856 0.865006 0.992123 Sr\n0.235202 0.384918 0.245196 Sr\n0.241545 0.394042 0.763919 Sr\n0.237484 0.880758 0.260702 Sr\n0.232358 0.116367 0.246274 Sr\n0.228410 0.113300 0.750378 Sr\n0.238477 0.623377 0.262684 Sr\n0.012174 0.619123 0.988026 Ca\n0.543861 0.126234 0.480123 Ca\n0.544070 0.129299 0.987085 Ca\n0.529046 0.630755 0.511759 Ca\n0.533929 0.622677 0.974166 Ca\n0.491434 0.866222 0.512319 Ca\n0.963404 0.386686 0.000849 Ca\n0.960166 0.387196 0.498926 Ca\n0.960727 0.881280 0.998772 Ca\n0.968633 0.871757 0.510636 Ca\n0.215409 0.870690 0.733389 Ca\n0.771724 0.381745 0.256519 Ca\n0.749073 0.390197 0.753956 Ca\n0.773018 0.873014 0.258387 Ca\n0.743317 0.865457 0.752768 Ca\n0.272340 0.626478 0.739004 Ca\n0.779006 0.117911 0.250583 Ca\n0.778306 0.119555 0.751784 Ca\n0.775579 0.620167 0.248443 Ca\n0.768619 0.622983 0.755290 Ca\n0.995132 0.994605 0.253905 Mn\n0.990828 0.991371 0.752244 Mn\n0.999807 0.500915 0.246997 Mn\n0.997953 0.500840 0.752227 Mn\n0.513201 0.986535 0.235074 Mn\n0.508793 0.990114 0.732605 Mn\n0.509241 0.491199 0.240991 Mn\n0.500376 0.504193 0.747066 Mn\n0.243675 0.994062 0.012865 Mn\n0.242319 0.997607 0.515761 Mn\n0.252549 0.511464 0.004408 Mn\n0.237243 0.495790 0.511367 Mn\n0.745402 0.001194 0.996374 Mn\n0.743592 0.997299 0.496601 Mn\n0.752167 0.504238 0.999630 Mn\n0.744004 0.503849 0.501800 Mn\n0.266520 0.240047 0.962717 Mn\n0.266813 0.244135 0.464355 Mn\n0.258098 0.751355 0.968821 Mn\n0.248721 0.750406 0.502244 Mn\n0.755029 0.249856 0.004018 Mn\n0.753920 0.249064 0.505549 Mn\n0.756147 0.746787 -0.000058 Mn\n0.749518 0.747332 0.504829 Mn\n0.989732 0.252380 0.259941 Mn\n0.988586 0.256669 0.761971 Mn\n0.992671 0.749970 0.261696 Mn\n0.995798 0.749098 0.749437 Mn\n0.523837 0.255500 0.257513 Mn\n0.523085 0.252554 0.754978 Mn\n0.523195 0.752928 0.267324 Mn\n0.503845 0.747689 0.747759 Mn\n0.098614 0.770532 0.607829 O\n0.589107 0.254576 0.100822 O\n0.588898 0.246665 0.598597 O\n0.598323 0.749804 0.113386 O\n0.601398 0.761243 0.603543 O\n0.406114 0.202708 0.354438 O\n0.405766 0.207412 0.861928 O\n0.403945 0.713757 0.370352 O\n0.409097 0.730648 0.897526 O\n0.897426 0.243786 0.412022 O\n0.898759 0.242515 0.913459 O\n0.884196 0.737218 0.399829 O\n0.899086 0.734655 0.901802 O\n0.149644 0.248231 0.323500 O\n0.150713 0.250184 0.831167 O\n0.146357 0.747854 0.348578 O\n0.145057 0.737721 0.842696 O\n0.656507 0.219993 0.352201 O\n0.657414 0.221897 0.856298 O\n0.652894 0.715264 0.359058 O\n0.650406 0.729871 0.856127 O\n0.354843 0.763172 0.647670 O\n0.854623 0.271312 0.147544 O\n0.854855 0.277365 0.648506 O\n0.866744 0.771533 0.138483 O\n0.852070 0.769424 0.644706 O\n0.364788 0.513262 0.155073 O\n0.363266 0.495597 0.632744 O\n0.362715 0.004483 0.154789 O\n0.351814 0.993229 0.663567 O\n0.860585 0.484829 0.138183 O\n0.859231 0.482574 0.638696 O\n0.855290 0.982253 0.138069 O\n0.846420 0.977202 0.639081 O\n0.144060 0.007244 0.369989 O\n0.147188 0.996099 0.867736 O\n0.139224 0.504646 0.362370 O\n0.145500 0.524010 0.859157 O\n0.631937 0.025567 0.346724 O\n0.624178 0.029818 0.847729 O\n0.613128 0.523942 0.370184 O\n0.641642 0.516527 0.859101 O\n0.390608 0.515921 0.892313 O\n0.879194 0.009959 0.384562 O\n0.880172 0.010773 0.886394 O\n0.874722 0.512190 0.382111 O\n0.889221 0.513886 0.893169 O\n0.111897 0.484185 0.104139 O\n0.098679 0.476753 0.616502 O\n0.101565 0.979294 0.121489 O\n0.097468 0.978837 0.619994 O\n0.615550 0.499351 0.108508 O\n0.612616 0.492017 0.617090 O\n0.600179 0.999327 0.089104 O\n0.589830 0.996146 0.581347 O\n0.993269 0.376706 0.277559 O\n0.001666 0.379750 0.791071 O\n0.993182 0.872603 0.288226 O\n0.996000 0.869513 0.789003 O\n0.471450 0.374698 0.278260 O\n0.494106 0.374078 0.760139 O\n0.481496 0.873994 0.290623 O\n0.519599 0.871873 0.772390 O\n0.493230 0.626864 0.721919 O\n0.994911 0.127699 0.228739 O\n0.994768 0.131090 0.730081 O\n0.999498 0.627903 0.218902 O\n0.983706 0.624355 0.726790 O\n0.239099 0.125906 0.016591 O\n0.243229 0.126291 0.527340 O\n0.227156 0.649207 0.043599 O\n0.237540 0.623426 0.521586 O\n0.754409 0.126068 0.036935 O\n0.754918 0.122788 0.536921 O\n0.752395 0.625990 0.033710 O\n0.748686 0.626363 0.542297 O\n0.273602 0.368917 0.489657 O\n0.282360 0.353795 0.006940 O\n0.281988 0.879180 0.481562 O\n0.278910 0.869594 0.005613 O\n0.739010 0.376236 0.468977 O\n0.745531 0.376353 0.970337 O\n0.737837 0.872648 0.465096 O\n0.744211 0.873730 0.969144 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.279576672186952,
"density_atomic": 0.07697906991648168,
"volume": 1922.6005219415144,
"volume_molar": 7.823088492149507,
"formula_full": "Sr12 Ca20 Mn32 O84",
"formula_reduced": "Sr3Ca5Mn8O21",
"formula_anonymous": "A3B5C8D21",
"energy": -1139.2676937800002,
"energy_per_atom": -7.697754687702703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.18369378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.552000Z",
"spacegroup": 1
},
{
"id": "mp-683793",
"created_at": "2022-09-04T14:46:26.760808Z",
"structure_string": "Fe16 Te8 Mo4 C56 S8 O56\n1.0\n11.737259 0.000000 0.000000\n0.000000 14.574568 0.000000\n0.000000 0.000000 15.603315\nFe Te Mo C S O\n16 8 4 56 8 56\ndirect\n0.435546 0.009223 0.404522 Fe\n0.838440 0.903903 0.530425 Fe\n0.564454 0.990777 0.904522 Fe\n0.338440 0.596097 0.030425 Fe\n0.751875 0.870513 0.309872 Fe\n0.929852 0.736863 0.927398 Fe\n0.429852 0.763137 0.427398 Fe\n0.248125 0.129487 0.809872 Fe\n0.251875 0.629487 0.809872 Fe\n0.935546 0.490777 0.904522 Fe\n0.661560 0.403903 0.530425 Fe\n0.070148 0.263137 0.427398 Fe\n0.748125 0.370513 0.309872 Fe\n0.570148 0.236863 0.927398 Fe\n0.064454 0.509223 0.404522 Fe\n0.161560 0.096097 0.030425 Fe\n0.776286 0.762332 0.441544 Te\n0.723714 0.262332 0.441544 Te\n0.223714 0.237668 0.941544 Te\n0.997789 0.373615 0.310666 Te\n0.502211 0.873615 0.310666 Te\n0.497789 0.126385 0.810666 Te\n0.002211 0.626385 0.810666 Te\n0.276286 0.737668 0.941544 Te\n0.106831 0.608772 0.974552 Mo\n0.393169 0.108772 0.974552 Mo\n0.893169 0.391228 0.474552 Mo\n0.606831 0.891228 0.474552 Mo\n0.097973 0.131778 0.798140 C\n0.156779 0.991223 0.090426 C\n0.197714 0.513359 0.351127 C\n0.802286 0.486641 0.851127 C\n0.014864 0.097315 0.002109 C\n0.224490 0.724857 0.738337 C\n0.092745 0.193951 0.520626 C\n0.765544 0.455781 0.227448 C\n0.904781 0.403814 0.982008 C\n0.207085 0.254378 0.380388 C\n0.724490 0.775143 0.238337 C\n0.985918 0.586682 0.337581 C\n0.514082 0.086682 0.337581 C\n0.402411 0.998497 0.051680 C\n0.147343 0.166251 0.123845 C\n0.647343 0.333749 0.623845 C\n0.902027 0.868222 0.298140 C\n0.907255 0.806049 0.020626 C\n0.898980 0.317594 0.584312 C\n0.497263 0.670269 0.371432 C\n0.843221 0.008777 0.590426 C\n0.002737 0.170269 0.371432 C\n0.275510 0.224857 0.738337 C\n0.775510 0.275143 0.238337 C\n0.592745 0.306049 0.020626 C\n0.407255 0.693951 0.520626 C\n0.485136 0.597315 0.002109 C\n0.402027 0.631778 0.798140 C\n0.292915 0.754378 0.380388 C\n0.343221 0.491223 0.090426 C\n0.398980 0.182406 0.084312 C\n0.985136 0.902685 0.502109 C\n0.597973 0.368222 0.298140 C\n0.792915 0.745622 0.880388 C\n0.265544 0.044219 0.727448 C\n0.234456 0.544219 0.727448 C\n0.514864 0.402685 0.502109 C\n0.595219 0.903814 0.982008 C\n0.697714 0.986641 0.851127 C\n0.734456 0.955781 0.227448 C\n0.485918 0.913318 0.837581 C\n0.352657 0.666251 0.123845 C\n0.502737 0.329731 0.871432 C\n0.997263 0.829731 0.871432 C\n0.101020 0.682406 0.084312 C\n0.302286 0.013359 0.351127 C\n0.656779 0.508777 0.590426 C\n0.902411 0.501503 0.551680 C\n0.597589 0.001503 0.551680 C\n0.852657 0.833749 0.623845 C\n0.707085 0.245622 0.880388 C\n0.097589 0.498497 0.051680 C\n0.404781 0.096186 0.482008 C\n0.095219 0.596186 0.482008 C\n0.014082 0.413318 0.837581 C\n0.601020 0.817594 0.584312 C\n0.598723 0.105002 0.999335 S\n0.901277 0.605002 0.999335 S\n0.765518 0.979528 0.415222 S\n0.265518 0.520472 0.915222 S\n0.734482 0.479528 0.415222 S\n0.234482 0.020472 0.915222 S\n0.401277 0.894998 0.499335 S\n0.098723 0.394998 0.499335 S\n0.593064 0.778648 0.649070 O\n0.882373 0.346229 0.030511 O\n0.785383 0.980925 0.817005 O\n0.093064 0.721352 0.149070 O\n0.906936 0.278648 0.649070 O\n0.617627 0.846229 0.030511 O\n0.999563 0.870060 0.288139 O\n0.418388 0.402913 0.486022 O\n0.285383 0.519075 0.317005 O\n0.297629 0.247496 0.351145 O\n0.903749 0.562052 0.600548 O\n0.202371 0.747496 0.351145 O\n0.711288 0.714306 0.191840 O\n0.849955 0.077096 0.627857 O\n0.864251 0.788962 0.684635 O\n0.288712 0.285694 0.691840 O\n0.214617 0.019075 0.317005 O\n0.135749 0.211038 0.184635 O\n0.563213 0.135700 0.292060 O\n0.499563 0.629940 0.788139 O\n0.117627 0.653771 0.530511 O\n0.462011 0.389094 0.832373 O\n0.596251 0.062052 0.600548 O\n0.349955 0.422904 0.127857 O\n0.650045 0.577096 0.627857 O\n0.537989 0.610906 0.332373 O\n0.150045 0.922904 0.127857 O\n0.767702 0.509348 0.172904 O\n0.635749 0.288962 0.684635 O\n0.081612 0.902913 0.486022 O\n0.267702 0.990652 0.672904 O\n0.037989 0.889094 0.832373 O\n0.403749 0.937948 0.100548 O\n0.500437 0.370060 0.288139 O\n0.702371 0.752504 0.851145 O\n0.581612 0.597087 0.986022 O\n0.609472 0.353557 0.079017 O\n0.918388 0.097087 0.986022 O\n0.000437 0.129940 0.788139 O\n0.406936 0.221352 0.149070 O\n0.211288 0.785694 0.691840 O\n0.063213 0.364300 0.792060 O\n0.788712 0.214306 0.191840 O\n0.797629 0.252504 0.851145 O\n0.936787 0.635700 0.292060 O\n0.382373 0.153771 0.530511 O\n0.096251 0.437948 0.100548 O\n0.732298 0.009348 0.172904 O\n0.962011 0.110906 0.332373 O\n0.890528 0.853557 0.079017 O\n0.390528 0.646443 0.579017 O\n0.714617 0.480925 0.817005 O\n0.109472 0.146443 0.579017 O\n0.364251 0.711038 0.184635 O\n0.232298 0.490652 0.672904 O\n0.436787 0.864300 0.792060 O\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Fe",
"Te",
"Mo",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Mo-O-S-Te",
"density": 2.5650782625449664,
"density_atomic": 0.0554475626614279,
"volume": 2669.188561158455,
"volume_molar": 10.860965696133842,
"formula_full": "Fe16 Te8 Mo4 C56 S8 O56",
"formula_reduced": "Fe4Te2MoC14(SO7)2",
"formula_anonymous": "AB2C2D4E14F14",
"energy": -1114.41383654,
"energy_per_atom": -7.5298232198648645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.63783654,
"band_gap": 1.2022,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.512000Z",
"spacegroup": 33
},
{
"id": "mp-1181261",
"created_at": "2022-09-04T14:47:00.356461Z",
"structure_string": "K16 Ti8 C32 O92\n1.0\n-11.303239 0.000000 2.683848\n-0.141299 0.000000 -14.063123\n0.000000 -14.506134 0.000000\nK Ti C O\n16 8 32 92\ndirect\n0.715700 0.126954 0.895674 K\n0.284300 0.373046 0.395674 K\n0.284300 0.873046 0.104326 K\n0.715700 0.626954 0.604326 K\n0.506141 0.048629 0.639640 K\n0.493859 0.451371 0.139640 K\n0.493859 0.951371 0.360360 K\n0.506141 0.548629 0.860360 K\n0.968097 0.788178 0.794503 K\n0.031903 0.711822 0.294503 K\n0.031903 0.211822 0.205497 K\n0.968097 0.288178 0.705497 K\n0.848501 0.081597 0.452518 K\n0.151499 0.418403 0.952518 K\n0.151499 0.918403 0.547482 K\n0.848501 0.581597 0.047482 K\n0.392446 0.110160 0.902191 Ti\n0.607554 0.389840 0.402191 Ti\n0.607554 0.889840 0.097809 Ti\n0.392446 0.610160 0.597809 Ti\n0.505738 0.903919 0.866277 Ti\n0.494262 0.596081 0.366277 Ti\n0.494262 0.096081 0.133723 Ti\n0.505738 0.403919 0.633723 Ti\n0.388015 0.309442 0.951278 C\n0.611985 0.190558 0.451278 C\n0.611985 0.690558 0.048722 C\n0.388015 0.809442 0.548722 C\n0.256291 0.314070 0.626526 C\n0.743709 0.185930 0.126526 C\n0.743709 0.685930 0.373474 C\n0.256291 0.814070 0.873474 C\n0.716146 0.383946 0.732348 C\n0.283854 0.116054 0.232348 C\n0.283854 0.616054 0.267652 C\n0.716146 0.883946 0.767652 C\n0.658175 0.277690 0.700142 C\n0.341825 0.222310 0.200142 C\n0.341825 0.722310 0.299858 C\n0.658175 0.777690 0.799858 C\n0.279122 0.337082 0.731021 C\n0.720878 0.162918 0.231021 C\n0.720878 0.662918 0.268979 C\n0.279122 0.837082 0.768979 C\n0.160741 0.024202 0.827628 C\n0.839259 0.475798 0.327628 C\n0.839259 0.975798 0.172372 C\n0.160741 0.524202 0.672372 C\n0.517610 0.811016 0.575619 C\n0.482390 0.688984 0.075619 C\n0.482390 0.188984 0.424381 C\n0.517610 0.311016 0.924381 C\n0.231549 0.076035 0.742960 C\n0.768451 0.423965 0.242960 C\n0.768451 0.923965 0.257040 C\n0.231549 0.576035 0.757040 C\n0.389711 0.869120 0.750569 O\n0.610289 0.630880 0.250569 O\n0.610289 0.130880 0.249431 O\n0.389711 0.369120 0.749431 O\n0.484672 0.029789 0.854071 O\n0.515328 0.470211 0.354071 O\n0.515328 0.970211 0.145928 O\n0.484672 0.529789 0.645929 O\n0.352920 0.835187 0.923351 O\n0.647080 0.664813 0.423351 O\n0.647080 0.164813 0.076649 O\n0.352920 0.335187 0.576649 O\n0.559281 0.772524 0.841526 O\n0.440719 0.727476 0.341526 O\n0.440719 0.227476 0.158474 O\n0.559281 0.272524 0.658474 O\n0.649603 0.945445 0.782790 O\n0.350397 0.554555 0.282790 O\n0.350397 0.054555 0.217210 O\n0.649603 0.445445 0.717210 O\n0.530526 0.226566 0.893258 O\n0.469474 0.273434 0.393258 O\n0.469474 0.773434 0.106742 O\n0.530526 0.726566 0.606742 O\n0.227506 0.027552 0.900706 O\n0.772494 0.472448 0.400706 O\n0.772494 0.972448 0.099294 O\n0.227506 0.527552 0.599294 O\n0.335606 0.124193 0.765716 O\n0.664394 0.375807 0.265716 O\n0.664394 0.875807 0.234284 O\n0.335606 0.624193 0.734284 O\n0.318066 0.225777 0.940507 O\n0.681934 0.274223 0.440507 O\n0.681934 0.774223 0.059493 O\n0.318066 0.725777 0.559493 O\n0.413428 0.079665 0.024671 O\n0.586572 0.420335 0.524671 O\n0.586572 0.920335 0.975329 O\n0.413428 0.579665 0.475329 O\n0.194415 0.328595 0.785378 O\n0.805585 0.171405 0.285378 O\n0.805585 0.671405 0.214622 O\n0.194415 0.828595 0.714622 O\n0.816271 0.403079 0.765867 O\n0.183729 0.096921 0.265867 O\n0.183729 0.596921 0.234133 O\n0.816271 0.903079 0.734133 O\n0.708309 0.209288 0.714594 O\n0.291691 0.290712 0.214594 O\n0.291691 0.790712 0.285406 O\n0.708309 0.709288 0.785406 O\n0.055946 0.483098 0.677986 O\n0.944054 0.016902 0.177986 O\n0.944054 0.516902 0.322014 O\n0.055946 0.983098 0.822014 O\n0.156406 0.284168 0.594946 O\n0.843594 0.215832 0.094946 O\n0.843594 0.715832 0.405054 O\n0.156406 0.784168 0.905054 O\n0.361758 0.385274 0.981051 O\n0.638242 0.114726 0.481051 O\n0.638242 0.614726 0.018949 O\n0.361758 0.885274 0.518949 O\n0.596048 0.385347 0.933147 O\n0.403952 0.114653 0.433147 O\n0.403952 0.614653 0.066853 O\n0.596048 0.885347 0.566853 O\n0.190024 0.065595 0.663792 O\n0.809976 0.434405 0.163792 O\n0.809976 0.934405 0.336208 O\n0.190024 0.565595 0.836208 O\n0.970632 0.099270 0.964539 O\n0.029368 0.400730 0.464539 O\n0.029368 0.900730 0.035461 O\n0.970632 0.599270 0.535461 O\n0.052484 0.162133 0.995370 O\n0.947516 0.337867 0.495370 O\n0.947516 0.837867 0.004630 O\n0.052484 0.662133 0.504630 O\n0.935694 0.070156 0.659267 O\n0.064306 0.429844 0.159267 O\n0.064306 0.929844 0.340733 O\n0.935694 0.570156 0.840733 O\n0.896747 0.323310 0.925504 O\n0.103253 0.176690 0.425504 O\n0.103253 0.676690 0.074496 O\n0.896747 0.823310 0.574496 O\n0.150500 0.114726 0.459893 O\n0.849500 0.385274 0.959893 O\n0.849500 0.885274 0.540107 O\n0.150500 0.614726 0.040107 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"K",
"Ti",
"C",
"O"
],
"chemical_system": "C-K-O-Ti",
"density": 2.0581241765064964,
"density_atomic": 0.06403103039522304,
"volume": 2311.3793279053866,
"volume_molar": 9.405034907027321,
"formula_full": "K16 Ti8 C32 O92",
"formula_reduced": "K4Ti2C8O23",
"formula_anonymous": "A2B4C8D23",
"energy": -1051.07573811,
"energy_per_atom": -7.101863095337838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1036.26373811,
"band_gap": 0.6403000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.479000Z",
"spacegroup": 14
},
{
"id": "mp-652092",
"created_at": "2022-09-04T14:42:54.021821Z",
"structure_string": "Fe16 Pb4 C64 O64\n1.0\n19.988460 0.000000 0.000000\n0.000000 11.054337 0.000000\n0.000000 0.150157 12.056109\nFe Pb C O\n16 4 64 64\ndirect\n0.349960 0.461803 0.139776 Fe\n0.339129 0.433127 0.379539 Fe\n0.839129 0.566873 0.120461 Fe\n0.395753 0.034608 0.229529 Fe\n0.650040 0.538197 0.860224 Fe\n0.660871 0.566873 0.620461 Fe\n0.150040 0.461803 0.639776 Fe\n0.104247 0.034608 0.729529 Fe\n0.604247 0.965392 0.770471 Fe\n0.160871 0.433127 0.879539 Fe\n0.977836 0.171683 0.770445 Fe\n0.522164 0.171683 0.270445 Fe\n0.022164 0.828317 0.229555 Fe\n0.477836 0.828317 0.729555 Fe\n0.849960 0.538197 0.360224 Fe\n0.895753 0.965392 0.270471 Fe\n0.400974 0.272606 0.250128 Pb\n0.900974 0.727394 0.249872 Pb\n0.099026 0.272606 0.750128 Pb\n0.599026 0.727394 0.749872 Pb\n0.125336 0.033601 0.875448 C\n0.189173 0.607269 0.646277 C\n0.288244 0.564626 0.401705 C\n0.310827 0.607269 0.146277 C\n0.062146 0.891576 0.735560 C\n0.935720 0.486632 0.357494 C\n0.189880 0.006911 0.697559 C\n0.917277 0.485014 0.120573 C\n0.640072 0.566342 0.003374 C\n0.771277 0.675294 0.129483 C\n0.359928 0.433658 0.996626 C\n0.562146 0.108424 0.764440 C\n0.497377 0.847879 0.583798 C\n0.631364 0.630459 0.493397 C\n0.211756 0.564626 0.901705 C\n0.728723 0.675294 0.629483 C\n0.997377 0.152121 0.916202 C\n0.532648 0.207874 0.124864 C\n0.967352 0.207874 0.624864 C\n0.502623 0.152121 0.416202 C\n0.427750 0.702353 0.695420 C\n0.131364 0.369541 0.006603 C\n0.874664 0.966399 0.124552 C\n0.271277 0.324706 0.370517 C\n0.002623 0.847879 0.083798 C\n0.437854 0.891576 0.235560 C\n0.572250 0.297647 0.304580 C\n0.868636 0.630459 0.993397 C\n0.086426 0.061674 0.583953 C\n0.435720 0.513368 0.142506 C\n0.810120 0.993089 0.302441 C\n0.577907 0.043964 0.265879 C\n0.625336 0.966399 0.624552 C\n0.072250 0.702353 0.195420 C\n0.788244 0.435374 0.098295 C\n0.467352 0.792126 0.875136 C\n0.922093 0.043964 0.765879 C\n0.927750 0.297647 0.804580 C\n0.082723 0.514986 0.879427 C\n0.913574 0.938326 0.416047 C\n0.310120 0.006911 0.197559 C\n0.689173 0.392731 0.853723 C\n0.228723 0.324706 0.870517 C\n0.422093 0.956036 0.734121 C\n0.937854 0.108424 0.264440 C\n0.222962 0.366302 0.643046 C\n0.277038 0.366302 0.143046 C\n0.368636 0.369541 0.506603 C\n0.722962 0.633698 0.856954 C\n0.417277 0.514986 0.379427 C\n0.689880 0.993089 0.802441 C\n0.374664 0.033601 0.375448 C\n0.564280 0.486632 0.857494 C\n0.810827 0.392731 0.353723 C\n0.032648 0.792126 0.375136 C\n0.077907 0.956036 0.234121 C\n0.413574 0.061674 0.083953 C\n0.777038 0.633698 0.356954 C\n0.711756 0.435374 0.598295 C\n0.140072 0.433658 0.496626 C\n0.582723 0.485014 0.620573 C\n0.064280 0.513368 0.642506 C\n0.859928 0.566342 0.503374 C\n0.586426 0.938326 0.916047 C\n0.536782 0.202744 0.760153 O\n0.468452 0.562957 0.391569 O\n0.968452 0.437043 0.108431 O\n0.365809 0.418873 0.901922 O\n0.463218 0.797256 0.239847 O\n0.270655 0.251922 0.870004 O\n0.892250 0.668537 0.912282 O\n0.785923 0.297737 0.352877 O\n0.714077 0.297737 0.852877 O\n0.243759 0.650865 0.915866 O\n0.245566 0.987145 0.677261 O\n0.767035 0.702065 0.862434 O\n0.504402 0.854711 0.488219 O\n0.642420 0.972441 0.532379 O\n0.745566 0.012855 0.822739 O\n0.921367 0.925750 0.511048 O\n0.392250 0.331463 0.587718 O\n0.232965 0.297935 0.137566 O\n0.267035 0.297935 0.637566 O\n0.615871 0.965052 0.262736 O\n0.634191 0.581127 0.098078 O\n0.106657 0.621946 0.171487 O\n0.606657 0.378054 0.328513 O\n0.384129 0.034948 0.737264 O\n0.229345 0.251922 0.370004 O\n0.454892 0.764850 0.966275 O\n0.995598 0.854711 0.988219 O\n0.531548 0.437043 0.608431 O\n0.508968 0.455118 0.864205 O\n0.756241 0.349135 0.084134 O\n0.857580 0.972441 0.032379 O\n0.884129 0.965052 0.762736 O\n0.770655 0.748078 0.629996 O\n0.607750 0.668537 0.412282 O\n0.491032 0.544882 0.135795 O\n0.031548 0.562957 0.891569 O\n0.045108 0.764850 0.466275 O\n0.036782 0.797256 0.739847 O\n0.893343 0.378054 0.828513 O\n0.393343 0.621946 0.671487 O\n0.865809 0.581127 0.598078 O\n0.963218 0.202744 0.260153 O\n0.004402 0.145289 0.011781 O\n0.254434 0.987145 0.177261 O\n0.495598 0.145289 0.511781 O\n0.421367 0.074250 0.988952 O\n0.115871 0.034948 0.237264 O\n0.743759 0.349135 0.584134 O\n0.008968 0.544882 0.635795 O\n0.285923 0.702263 0.147123 O\n0.078633 0.074250 0.488952 O\n0.142420 0.027559 0.967621 O\n0.134191 0.418873 0.401922 O\n0.732965 0.702065 0.362434 O\n0.545108 0.235150 0.033725 O\n0.754434 0.012855 0.322739 O\n0.256241 0.650865 0.415866 O\n0.729345 0.748078 0.129996 O\n0.578633 0.925750 0.011048 O\n0.214077 0.702263 0.647123 O\n0.107750 0.331463 0.087718 O\n0.991032 0.455118 0.364205 O\n0.954892 0.235150 0.533725 O\n0.357580 0.027559 0.467621 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Fe",
"Pb",
"C",
"O"
],
"chemical_system": "C-Fe-O-Pb",
"density": 2.191043873073155,
"density_atomic": 0.055557476842231224,
"volume": 2663.907873647349,
"volume_molar": 10.839478504578803,
"formula_full": "Fe16 Pb4 C64 O64",
"formula_reduced": "Fe4Pb(CO)16",
"formula_anonymous": "AB4C16D16",
"energy": -1142.93992912,
"energy_per_atom": -7.722567088648648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1062.87592912,
"band_gap": 2.1198,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.613000Z",
"spacegroup": 14
},
{
"id": "mp-1182852",
"created_at": "2022-09-04T14:46:17.177883Z",
"structure_string": "Bi24 N20 O104\n1.0\n13.721075 0.000000 -10.788961\n0.000000 9.203047 0.000000\n0.136367 0.000000 18.369397\nBi N O\n24 20 104\ndirect\n0.046924 0.670334 0.945201 Bi\n0.953076 0.170334 0.554799 Bi\n0.953076 0.329666 0.054799 Bi\n0.046924 0.829666 0.445201 Bi\n0.234795 0.697158 0.914655 Bi\n0.765205 0.197158 0.585345 Bi\n0.765205 0.302842 0.085345 Bi\n0.234795 0.802842 0.414655 Bi\n0.318891 0.643319 0.154329 Bi\n0.681109 0.143319 0.345671 Bi\n0.681109 0.356681 0.845671 Bi\n0.318891 0.856681 0.654329 Bi\n0.098978 0.013338 0.875558 Bi\n0.901022 0.513338 0.624442 Bi\n0.901022 0.986662 0.124442 Bi\n0.098978 0.486662 0.375558 Bi\n0.344474 0.988499 0.079113 Bi\n0.655526 0.488499 0.420887 Bi\n0.655526 0.011501 0.920887 Bi\n0.344474 0.511501 0.579113 Bi\n0.133482 0.983804 0.096663 Bi\n0.866518 0.483804 0.403337 Bi\n0.866518 0.016196 0.903337 Bi\n0.133482 0.516196 0.596663 Bi\n0.141506 0.325325 0.817199 N\n0.858494 0.825325 0.682801 N\n0.858494 0.674675 0.182801 N\n0.141506 0.174675 0.317199 N\n0.042211 0.841050 0.651708 N\n0.957789 0.341050 0.848292 N\n0.957789 0.158950 0.348292 N\n0.042211 0.658950 0.151708 N\n0.227881 0.191993 0.694598 N\n0.772119 0.691993 0.805402 N\n0.772119 0.808007 0.305402 N\n0.227881 0.308007 0.194598 N\n0.430168 0.200226 0.710995 N\n0.569832 0.700226 0.789005 N\n0.569832 0.799774 0.289005 N\n0.430168 0.299774 0.210995 N\n0.400866 0.804222 0.883167 N\n0.599134 0.304222 0.616833 N\n0.599134 0.195778 0.116833 N\n0.400866 0.695778 0.383167 N\n0.090950 0.773083 0.869557 O\n0.909050 0.273083 0.630443 O\n0.909050 0.226917 0.130443 O\n0.090950 0.726917 0.369557 O\n0.343614 0.748283 0.062169 O\n0.656386 0.248283 0.437831 O\n0.656386 0.251717 0.937831 O\n0.343614 0.751717 0.562169 O\n0.173931 0.745336 0.088230 O\n0.826069 0.245336 0.411770 O\n0.826069 0.254664 0.911770 O\n0.173931 0.754664 0.588230 O\n0.194271 0.049836 0.025742 O\n0.805729 0.549836 0.474258 O\n0.805729 0.950164 0.974258 O\n0.194271 0.450164 0.525742 O\n0.019673 0.916431 0.951896 O\n0.980327 0.416431 0.548104 O\n0.980327 0.083569 0.048104 O\n0.019673 0.583569 0.451896 O\n0.241990 0.940802 0.922188 O\n0.758010 0.440802 0.577812 O\n0.758010 0.059198 0.077812 O\n0.241990 0.559198 0.422188 O\n0.196592 0.571105 0.000925 O\n0.803408 0.071105 0.499075 O\n0.803408 0.428895 0.999075 O\n0.196592 0.928895 0.500925 O\n0.321984 0.887844 0.177067 O\n0.678016 0.387844 0.322933 O\n0.678016 0.112156 0.822933 O\n0.321984 0.612156 0.677067 O\n0.167464 0.311702 0.898248 O\n0.832536 0.811702 0.601752 O\n0.832536 0.688298 0.101752 O\n0.167464 0.188298 0.398248 O\n0.135213 0.449927 0.784593 O\n0.864787 0.949927 0.715407 O\n0.864787 0.550073 0.215407 O\n0.135213 0.050073 0.284593 O\n0.121246 0.212464 0.769227 O\n0.878754 0.712464 0.730773 O\n0.878754 0.787536 0.230773 O\n0.121246 0.287536 0.269227 O\n0.083221 0.723237 0.692886 O\n0.916779 0.223237 0.807114 O\n0.916779 0.276763 0.307114 O\n0.083221 0.776763 0.192886 O\n0.042529 0.949287 0.694988 O\n0.957471 0.449287 0.805012 O\n0.957471 0.050713 0.305012 O\n0.042529 0.550713 0.194988 O\n0.998089 0.852957 0.565673 O\n0.001911 0.352957 0.934327 O\n0.001911 0.147043 0.434327 O\n0.998089 0.647043 0.065673 O\n0.285089 0.291658 0.744782 O\n0.714911 0.791658 0.755218 O\n0.714911 0.708342 0.255218 O\n0.285089 0.208342 0.244782 O\n0.246783 0.060700 0.715744 O\n0.753217 0.560700 0.784256 O\n0.753217 0.939300 0.284256 O\n0.246783 0.439300 0.215744 O\n0.146272 0.226901 0.617845 O\n0.853728 0.726901 0.882155 O\n0.853728 0.773099 0.382155 O\n0.146272 0.273099 0.117845 O\n0.465324 0.091025 0.763941 O\n0.534676 0.591025 0.736059 O\n0.534676 0.908975 0.236059 O\n0.465324 0.408975 0.263941 O\n0.352634 0.187201 0.630034 O\n0.647366 0.687201 0.869966 O\n0.647366 0.812799 0.369966 O\n0.352634 0.312799 0.130034 O\n0.472354 0.322208 0.739175 O\n0.527646 0.822208 0.760825 O\n0.527646 0.677792 0.260825 O\n0.472354 0.177792 0.239175 O\n0.459017 0.840985 0.867479 O\n0.540983 0.340985 0.632521 O\n0.540983 0.159015 0.132521 O\n0.459017 0.659015 0.367479 O\n0.428531 0.791149 0.964360 O\n0.571469 0.291149 0.535640 O\n0.571469 0.208851 0.035640 O\n0.428531 0.708851 0.464360 O\n0.313078 0.778916 0.816207 O\n0.686922 0.278916 0.683793 O\n0.686922 0.221084 0.183793 O\n0.313078 0.721084 0.316207 O\n0.416343 0.457730 0.896471 O\n0.583657 0.957730 0.603529 O\n0.583657 0.542270 0.103529 O\n0.416343 0.042270 0.396471 O\n0.383696 0.393945 0.934987 O\n0.616304 0.893945 0.565013 O\n0.616304 0.606055 0.065013 O\n0.383696 0.106055 0.434987 O\n0.384927 0.254561 0.937257 O\n0.615073 0.754561 0.562743 O\n0.615073 0.745439 0.062743 O\n0.384927 0.245439 0.437257 O\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Bi",
"N",
"O"
],
"chemical_system": "Bi-N-O",
"density": 4.953259398397415,
"density_atomic": 0.06343359657707216,
"volume": 2333.1484889112226,
"volume_molar": 9.493613928516679,
"formula_full": "Bi24 N20 O104",
"formula_reduced": "Bi6N5O26",
"formula_anonymous": "A5B6C26",
"energy": -857.80194866,
"energy_per_atom": -5.795959112567568,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -857.80194866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.875000Z",
"spacegroup": 14
},
{
"id": "mp-709352",
"created_at": "2022-09-04T14:46:59.890323Z",
"structure_string": "Na8 Sc8 P16 H48 C16 O52\n1.0\n18.060317 0.000000 0.000000\n0.000000 18.060317 0.000000\n0.000000 0.000000 5.455292\nNa Sc P H C O\n8 8 16 48 16 52\ndirect\n0.370351 0.033595 0.010038 Na\n0.629649 0.966405 0.010038 Na\n0.466405 0.870351 0.510038 Na\n0.533595 0.129649 0.510038 Na\n0.129649 0.466405 0.489962 Na\n0.870351 0.533595 0.489962 Na\n0.033595 0.629649 0.989962 Na\n0.966405 0.370351 0.989962 Na\n0.331197 0.153482 0.493044 Sc\n0.668803 0.846518 0.493044 Sc\n0.346518 0.831197 0.993044 Sc\n0.653482 0.168803 0.993044 Sc\n0.168803 0.346518 0.006956 Sc\n0.831197 0.653482 0.006956 Sc\n0.153482 0.668803 0.506956 Sc\n0.846518 0.331197 0.506956 Sc\n0.454682 0.182631 0.002970 P\n0.545318 0.817369 0.002970 P\n0.317369 0.954682 0.502970 P\n0.682631 0.045318 0.502970 P\n0.045318 0.317369 0.497030 P\n0.954682 0.682631 0.497030 P\n0.182631 0.545318 0.997030 P\n0.817369 0.454682 0.997030 P\n0.207881 0.154908 0.989981 P\n0.792119 0.845092 0.989981 P\n0.345092 0.707881 0.489981 P\n0.654908 0.292119 0.489981 P\n0.292119 0.345092 0.510019 P\n0.707881 0.654908 0.510019 P\n0.154908 0.792119 0.010019 P\n0.845092 0.207881 0.010019 P\n0.507956 0.300521 0.906837 H\n0.492044 0.699479 0.906837 H\n0.199479 0.007956 0.406837 H\n0.800521 0.992044 0.406837 H\n0.992044 0.199479 0.593163 H\n0.007956 0.800521 0.593163 H\n0.300521 0.492044 0.093163 H\n0.699479 0.507956 0.093163 H\n0.410892 0.297336 0.834480 H\n0.589108 0.702664 0.834480 H\n0.202664 0.910892 0.334480 H\n0.797336 0.089108 0.334480 H\n0.089108 0.202664 0.665520 H\n0.910892 0.797336 0.665520 H\n0.297336 0.589108 0.165520 H\n0.702664 0.410892 0.165520 H\n0.440131 0.308862 0.144265 H\n0.559869 0.691138 0.144265 H\n0.191138 0.940131 0.644265 H\n0.808862 0.059869 0.644265 H\n0.059869 0.191138 0.355735 H\n0.940131 0.808862 0.355735 H\n0.308862 0.559869 0.855735 H\n0.691138 0.440131 0.855735 H\n0.105536 0.083208 0.826667 H\n0.894464 0.916792 0.826667 H\n0.416792 0.605536 0.326667 H\n0.583208 0.394464 0.326667 H\n0.394464 0.416792 0.673333 H\n0.605536 0.583208 0.673333 H\n0.083208 0.894464 0.173333 H\n0.916792 0.105536 0.173333 H\n0.154012 0.034681 0.061948 H\n0.845988 0.965319 0.061948 H\n0.465319 0.654012 0.561948 H\n0.534681 0.345988 0.561948 H\n0.345988 0.465319 0.438052 H\n0.654012 0.534681 0.438052 H\n0.034681 0.845988 0.938052 H\n0.965319 0.154012 0.938052 H\n0.090615 0.106021 0.140987 H\n0.909385 0.893979 0.140987 H\n0.393979 0.590615 0.640987 H\n0.606021 0.409385 0.640987 H\n0.409385 0.393979 0.359013 H\n0.590615 0.606021 0.359013 H\n0.106021 0.909385 0.859013 H\n0.893979 0.090615 0.859013 H\n0.453278 0.282316 0.969318 C\n0.546722 0.717684 0.969318 C\n0.217684 0.953278 0.469318 C\n0.782316 0.046722 0.469318 C\n0.046722 0.217684 0.530682 C\n0.953278 0.782316 0.530682 C\n0.282316 0.546722 0.030682 C\n0.717684 0.453278 0.030682 C\n0.132232 0.088746 0.006348 C\n0.867768 0.911254 0.006348 C\n0.411254 0.632232 0.506348 C\n0.588746 0.367768 0.506348 C\n0.367768 0.411254 0.493652 C\n0.632232 0.588746 0.493652 C\n0.088746 0.867768 0.993652 C\n0.911254 0.132232 0.993652 C\n0.425359 0.160226 0.258394 O\n0.574641 0.839774 0.258394 O\n0.339774 0.925359 0.758394 O\n0.660226 0.074641 0.758394 O\n0.074641 0.339774 0.241606 O\n0.925359 0.660226 0.241606 O\n0.160226 0.574641 0.741606 O\n0.839774 0.425359 0.741606 O\n0.407711 0.148713 0.794371 O\n0.592289 0.851287 0.794371 O\n0.351287 0.907711 0.294371 O\n0.648713 0.092289 0.294371 O\n0.092289 0.351287 0.705629 O\n0.907711 0.648713 0.705629 O\n0.148713 0.592289 0.205629 O\n0.851287 0.407711 0.205629 O\n0.344894 0.035386 0.479432 O\n0.655106 0.964614 0.479432 O\n0.464614 0.844894 0.979432 O\n0.535386 0.155106 0.979432 O\n0.155106 0.464614 0.020568 O\n0.844894 0.535386 0.020568 O\n0.035386 0.655106 0.520568 O\n0.964614 0.344894 0.520568 O\n0.243390 0.145953 0.734582 O\n0.756610 0.854047 0.734582 O\n0.354047 0.743390 0.234582 O\n0.645953 0.256610 0.234582 O\n0.256610 0.354047 0.765418 O\n0.743390 0.645953 0.765418 O\n0.145953 0.756610 0.265418 O\n0.854047 0.243390 0.265418 O\n0.263905 0.133018 0.189889 O\n0.736095 0.866982 0.189889 O\n0.366982 0.763905 0.689889 O\n0.633018 0.236095 0.689889 O\n0.236095 0.366982 0.310111 O\n0.763905 0.633018 0.310111 O\n0.133018 0.736095 0.810111 O\n0.866982 0.263905 0.810111 O\n0.325678 0.267938 0.471621 O\n0.674322 0.732062 0.471621 O\n0.232062 0.825678 0.971621 O\n0.767938 0.174322 0.971621 O\n0.174322 0.232062 0.028379 O\n0.825678 0.767938 0.028379 O\n0.267938 0.674322 0.528379 O\n0.732062 0.325678 0.528379 O\n0.500000 0.000000 0.020390 O\n0.500000 0.000000 0.520390 O\n0.000000 0.500000 0.479610 O\n0.000000 0.500000 0.979610 O\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Na",
"Sc",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-P-Sc",
"density": 1.970632959366476,
"density_atomic": 0.08317503187617953,
"volume": 1779.3801416310087,
"volume_molar": 7.240322755709912,
"formula_full": "Na8 Sc8 P16 H48 C16 O52",
"formula_reduced": "Na2Sc2P4H12C4O13",
"formula_anonymous": "A2B2C4D4E12F13",
"energy": -960.72758,
"energy_per_atom": -6.491402567567567,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -925.00358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7598956,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.002000Z",
"spacegroup": 86
},
{
"id": "mp-1201957",
"created_at": "2022-09-04T14:42:05.645529Z",
"structure_string": "Na12 Fe4 H40 C24 O68\n1.0\n6.489595 8.764237 0.000000\n-6.489595 8.764237 0.000000\n0.000000 2.824252 14.857484\nNa Fe H C O\n12 4 40 24 68\ndirect\n0.501206 0.498794 0.250000 Na\n0.498794 0.501206 0.750000 Na\n0.772829 0.227171 0.250000 Na\n0.227171 0.772829 0.750000 Na\n0.071857 0.845704 0.998595 Na\n0.154296 0.928143 0.501405 Na\n0.928143 0.154296 0.001405 Na\n0.845704 0.071857 0.498595 Na\n0.251567 0.514036 0.016649 Na\n0.485964 0.748433 0.483351 Na\n0.748433 0.485964 0.983351 Na\n0.514036 0.251567 0.516649 Na\n0.944380 0.673574 0.231511 Fe\n0.326426 0.055620 0.268489 Fe\n0.055620 0.326426 0.768489 Fe\n0.673574 0.944380 0.731511 Fe\n0.353192 0.728690 0.945863 H\n0.271310 0.646808 0.554137 H\n0.646808 0.271310 0.054137 H\n0.728690 0.353192 0.445863 H\n0.346202 0.722201 0.052403 H\n0.277799 0.653798 0.447597 H\n0.653798 0.277799 0.947597 H\n0.722201 0.346202 0.552403 H\n0.221408 0.035754 0.993520 H\n0.964246 0.778592 0.506480 H\n0.778592 0.964246 0.006480 H\n0.035754 0.221408 0.493520 H\n0.188938 0.988128 0.093356 H\n0.011872 0.811062 0.406644 H\n0.811062 0.011872 0.906644 H\n0.988128 0.188938 0.593356 H\n0.962808 0.618340 0.022442 H\n0.381660 0.037192 0.477558 H\n0.037192 0.381660 0.977558 H\n0.618340 0.962808 0.522442 H\n0.011035 0.658306 0.919976 H\n0.341694 0.988965 0.580024 H\n0.988965 0.341694 0.080024 H\n0.658306 0.011035 0.419976 H\n0.272231 0.250286 0.083609 H\n0.749714 0.727769 0.416391 H\n0.727769 0.749714 0.916391 H\n0.250286 0.272231 0.583609 H\n0.246916 0.271955 0.982383 H\n0.728045 0.753084 0.517617 H\n0.753084 0.728045 0.017617 H\n0.271955 0.246916 0.482383 H\n0.399532 0.124477 0.936070 H\n0.875523 0.600468 0.563930 H\n0.600468 0.875523 0.063930 H\n0.124477 0.399532 0.436070 H\n0.409259 0.008982 0.882995 H\n0.991018 0.590741 0.617005 H\n0.590741 0.991018 0.117005 H\n0.008982 0.409259 0.382995 H\n0.777177 0.542542 0.185182 C\n0.457458 0.222823 0.314818 C\n0.222823 0.457458 0.814818 C\n0.542542 0.777177 0.685182 C\n0.799745 0.491226 0.284973 C\n0.508774 0.200255 0.215027 C\n0.200255 0.508774 0.715027 C\n0.491226 0.799745 0.784973 C\n0.794557 0.922922 0.272873 C\n0.077078 0.205443 0.227127 C\n0.205443 0.077078 0.727127 C\n0.922922 0.794557 0.772873 C\n0.881496 0.945482 0.184078 C\n0.054518 0.118504 0.315922 C\n0.118504 0.054518 0.815922 C\n0.945482 0.881496 0.684078 C\n0.188275 0.605382 0.299367 C\n0.394618 0.811725 0.200633 C\n0.811725 0.394618 0.700633 C\n0.605382 0.188275 0.799367 C\n0.210708 0.541570 0.210628 C\n0.458430 0.789292 0.289372 C\n0.789292 0.458430 0.789372 C\n0.541570 0.210708 0.710628 C\n0.837448 0.627314 0.148670 O\n0.372686 0.162552 0.351330 O\n0.162552 0.372686 0.851330 O\n0.627314 0.837448 0.648670 O\n0.885707 0.529676 0.314871 O\n0.470324 0.114293 0.185129 O\n0.114293 0.470324 0.685129 O\n0.529676 0.885707 0.814871 O\n0.708600 0.498327 0.147060 O\n0.501673 0.291400 0.352940 O\n0.291400 0.501673 0.852940 O\n0.498327 0.708600 0.647060 O\n0.738924 0.416100 0.327199 O\n0.583900 0.261076 0.172801 O\n0.261076 0.583900 0.672801 O\n0.416100 0.738924 0.827199 O\n0.955406 0.840650 0.153191 O\n0.159350 0.044594 0.346809 O\n0.044594 0.159350 0.846809 O\n0.840650 0.955406 0.653191 O\n0.806288 0.803375 0.302746 O\n0.196625 0.193712 0.197254 O\n0.193712 0.196625 0.697254 O\n0.803375 0.806288 0.802746 O\n0.875994 0.057550 0.149920 O\n0.942450 0.124006 0.350080 O\n0.124006 0.942450 0.850080 O\n0.057550 0.875994 0.649920 O\n0.722132 0.017962 0.308756 O\n0.982038 0.277868 0.191244 O\n0.277868 0.982038 0.691244 O\n0.017962 0.722132 0.808756 O\n0.071484 0.676783 0.317469 O\n0.323217 0.928516 0.182531 O\n0.928516 0.323217 0.682531 O\n0.676783 0.071484 0.817469 O\n0.107971 0.564570 0.170211 O\n0.435430 0.892029 0.329789 O\n0.892029 0.435430 0.829789 O\n0.564570 0.107971 0.670211 O\n0.279312 0.586457 0.344857 O\n0.413543 0.720688 0.155143 O\n0.720688 0.413543 0.655143 O\n0.586457 0.279312 0.844857 O\n0.319590 0.477594 0.181792 O\n0.522406 0.680410 0.318208 O\n0.680410 0.522406 0.818208 O\n0.477594 0.319590 0.681792 O\n0.301003 0.711297 0.003219 O\n0.288703 0.698997 0.496781 O\n0.698997 0.288703 0.996781 O\n0.711297 0.301003 0.503219 O\n0.149166 0.018788 0.037173 O\n0.981212 0.850834 0.462827 O\n0.850834 0.981212 0.962827 O\n0.018788 0.149166 0.537173 O\n0.035330 0.638166 0.982499 O\n0.361834 0.964670 0.517501 O\n0.964670 0.361834 0.017501 O\n0.638166 0.035330 0.482499 O\n0.297275 0.291531 0.023857 O\n0.708469 0.702725 0.476143 O\n0.702725 0.708469 0.976143 O\n0.291531 0.297275 0.523857 O\n0.347346 0.081457 0.911499 O\n0.918543 0.652654 0.588501 O\n0.652654 0.918543 0.088501 O\n0.081457 0.347346 0.411499 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Na",
"Fe",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-Na-O",
"density": 1.8823059434644276,
"density_atomic": 0.08756987726254356,
"volume": 1690.0788790222998,
"volume_molar": 6.876954665523852,
"formula_full": "Na12 Fe4 H40 C24 O68",
"formula_reduced": "Na3FeH10C6O17",
"formula_anonymous": "AB3C6D10E17",
"energy": -972.23850164,
"energy_per_atom": -6.569179065135135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -916.49850164,
"band_gap": 2.6301,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.3833633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.561000Z",
"spacegroup": 15
}
]
}