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=elements&page=11558",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=11556",
"results": [
{
"id": "mp-1182454",
"created_at": "2022-09-04T14:41:49.649042Z",
"structure_string": "Mo8 C32 Br32 N8 O12\n1.0\n11.203100 0.000000 0.000000\n0.000000 11.372143 0.000000\n0.000000 0.000000 26.241309\nMo C Br N O\n8 32 32 8 12\ndirect\n0.995531 0.043165 0.411346 Mo\n0.495531 0.456835 0.588654 Mo\n0.504469 0.956835 0.911346 Mo\n0.004469 0.543165 0.088654 Mo\n0.737895 0.988419 0.343072 Mo\n0.237895 0.511581 0.656928 Mo\n0.762105 0.011581 0.843072 Mo\n0.262105 0.488419 0.156928 Mo\n0.143507 0.133880 0.717478 C\n0.643507 0.366120 0.282522 C\n0.356493 0.866120 0.217478 C\n0.856493 0.633880 0.782522 C\n0.187046 0.029620 0.736864 C\n0.687046 0.470380 0.263136 C\n0.312954 0.970380 0.236864 C\n0.812954 0.529620 0.763136 C\n0.250025 0.134015 0.743736 C\n0.750025 0.365985 0.256264 C\n0.249975 0.865985 0.243736 C\n0.749975 0.634015 0.756264 C\n0.158708 0.813613 0.752805 C\n0.658708 0.686387 0.247195 C\n0.341292 0.186387 0.252805 C\n0.841292 0.313613 0.747195 C\n0.796293 0.000744 0.607367 C\n0.296293 0.499256 0.392633 C\n0.703707 0.999256 0.107367 C\n0.203707 0.500744 0.892633 C\n0.726237 0.889072 0.603225 C\n0.226237 0.610928 0.396775 C\n0.773763 0.110928 0.103225 C\n0.273763 0.389072 0.896775 C\n0.636237 0.978196 0.619911 C\n0.136237 0.521804 0.380089 C\n0.863763 0.021804 0.119911 C\n0.363763 0.478196 0.880089 C\n0.696483 0.954058 0.555374 C\n0.196483 0.545942 0.444626 C\n0.803517 0.045942 0.055374 C\n0.303517 0.454058 0.944626 C\n0.944508 0.875071 0.342858 Br\n0.444508 0.624929 0.657142 Br\n0.555492 0.124929 0.842858 Br\n0.055492 0.375071 0.157142 Br\n0.893916 0.167185 0.336786 Br\n0.393916 0.332815 0.663214 Br\n0.606084 0.832815 0.836786 Br\n0.106084 0.667185 0.163214 Br\n0.921990 0.195476 0.470002 Br\n0.421990 0.304524 0.529998 Br\n0.578010 0.804524 0.970002 Br\n0.078010 0.695476 0.029998 Br\n0.983522 0.884835 0.475767 Br\n0.483522 0.615165 0.524233 Br\n0.516478 0.115165 0.975767 Br\n0.016478 0.384835 0.024233 Br\n0.201639 0.081805 0.390768 Br\n0.701639 0.418195 0.609232 Br\n0.298361 0.918195 0.890768 Br\n0.798361 0.581805 0.109232 Br\n0.653669 0.816695 0.388345 Br\n0.153669 0.683305 0.611655 Br\n0.846331 0.183305 0.888345 Br\n0.346331 0.316695 0.111655 Br\n0.604367 0.125050 0.387882 Br\n0.104367 0.374950 0.612118 Br\n0.895633 0.874950 0.887882 Br\n0.395633 0.625050 0.112118 Br\n0.698634 0.983926 0.252772 Br\n0.198634 0.516074 0.747228 Br\n0.801366 0.016074 0.752772 Br\n0.301366 0.483926 0.247228 Br\n0.175695 0.915532 0.744524 N\n0.675695 0.584468 0.255476 N\n0.324305 0.084468 0.244524 N\n0.824305 0.415532 0.755476 N\n0.693270 0.064965 0.585151 N\n0.193270 0.435035 0.414849 N\n0.806730 0.935035 0.085151 N\n0.306730 0.564965 0.914849 N\n0.188924 0.049804 0.034840 O\n0.688924 0.450196 0.965160 O\n0.311076 0.950196 0.534840 O\n0.811076 0.549804 0.465160 O\n0.266584 0.967660 0.041001 O\n0.766584 0.532340 0.958999 O\n0.233416 0.032340 0.541001 O\n0.733416 0.467660 0.458999 O\n0.146450 0.066170 0.989835 O\n0.646450 0.433830 0.010165 O\n0.353550 0.933830 0.489835 O\n0.853550 0.566170 0.510165 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Mo",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Mo-N-O",
"density": 1.9931251768336016,
"density_atomic": 0.027518313083733176,
"volume": 3343.228188445305,
"volume_molar": 21.884120373497208,
"formula_full": "Mo8 C32 Br32 N8 O12",
"formula_reduced": "Mo2C8Br8N2O3",
"formula_anonymous": "A2B2C3D8E8",
"energy": -495.12358072,
"energy_per_atom": -5.381778051304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.53158072,
"band_gap": 0.4877000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.136353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.342000Z",
"spacegroup": 19
},
{
"id": "mp-555254",
"created_at": "2022-09-04T14:43:08.363428Z",
"structure_string": "Mo2 C6 S4 Cl14 O2\n1.0\n10.331178 0.000000 0.000000\n0.000000 8.378773 0.000000\n0.000000 2.728892 8.577479\nMo C S Cl O\n2 6 4 14 2\ndirect\n0.769146 0.434190 0.879011 Mo\n0.230854 0.434190 0.379011 Mo\n0.334948 0.921510 0.957570 C\n0.773072 0.853089 0.404741 C\n0.665052 0.921510 0.457570 C\n0.692541 0.059555 0.509475 C\n0.226928 0.853089 0.904741 C\n0.307459 0.059555 0.009475 C\n0.920364 0.940775 0.416619 S\n0.149900 0.121021 0.005508 S\n0.850100 0.121021 0.505508 S\n0.079636 0.940775 0.916619 S\n0.189367 0.717545 0.366038 Cl\n0.821229 0.140807 0.979108 Cl\n0.513429 0.844295 0.457342 Cl\n0.810633 0.717545 0.866038 Cl\n0.952840 0.453429 0.715843 Cl\n0.766850 0.694289 0.327737 Cl\n0.580980 0.170411 0.571648 Cl\n0.680731 0.402637 0.130777 Cl\n0.178771 0.140807 0.479108 Cl\n0.047160 0.453429 0.215843 Cl\n0.419020 0.170411 0.071648 Cl\n0.319269 0.402637 0.630777 Cl\n0.233150 0.694289 0.827737 Cl\n0.486571 0.844295 0.957342 Cl\n0.640092 0.445507 0.760094 O\n0.359908 0.445507 0.260094 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Mo",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-Mo-O-S",
"density": 2.0587527327613198,
"density_atomic": 0.03771100435374912,
"volume": 742.4888432391041,
"volume_molar": 15.96918688112664,
"formula_full": "Mo2 C6 S4 Cl14 O2",
"formula_reduced": "MoC3S2Cl7O",
"formula_anonymous": "ABC2D3E7",
"energy": -151.43852379999998,
"energy_per_atom": -5.408518707142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.0525238,
"band_gap": 0.6692999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9659781,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.252000Z",
"spacegroup": 7
},
{
"id": "mp-704608",
"created_at": "2022-09-04T14:43:09.480766Z",
"structure_string": "Mo16 C24 S16 Cl80 O16\n1.0\n19.806537 0.000000 0.000000\n0.000000 11.926059 0.000000\n0.000000 1.412595 16.688336\nMo C S Cl O\n16 24 16 80 16\ndirect\n0.078976 0.679785 0.229160 Mo\n0.196486 0.765957 0.381794 Mo\n0.176476 0.758404 0.711960 Mo\n0.814394 0.232962 0.070683 Mo\n0.314394 0.267038 0.429317 Mo\n0.303514 0.265957 0.881794 Mo\n0.823524 0.241596 0.288040 Mo\n0.421024 0.179785 0.729160 Mo\n0.921024 0.320215 0.770840 Mo\n0.676476 0.741596 0.788040 Mo\n0.685606 0.732962 0.570683 Mo\n0.323524 0.258404 0.211960 Mo\n0.696486 0.734043 0.118206 Mo\n0.578976 0.820215 0.270840 Mo\n0.803514 0.234043 0.618206 Mo\n0.185606 0.767038 0.929317 Mo\n0.076224 0.242586 0.133590 C\n0.607588 0.346291 0.930642 C\n0.089391 0.253495 0.524167 C\n0.425293 0.628602 0.661892 C\n0.887576 0.647971 0.444348 C\n0.592023 0.236907 0.447840 C\n0.112424 0.352029 0.555652 C\n0.410609 0.753495 0.024167 C\n0.923776 0.757414 0.866410 C\n0.107588 0.153709 0.569358 C\n0.907977 0.736907 0.947840 C\n0.925293 0.871398 0.838108 C\n0.387576 0.852029 0.055652 C\n0.574707 0.371398 0.338108 C\n0.407977 0.763093 0.552160 C\n0.092023 0.263093 0.052160 C\n0.392412 0.653709 0.069358 C\n0.892412 0.846291 0.430642 C\n0.589391 0.246505 0.975833 C\n0.423776 0.742586 0.633590 C\n0.576224 0.257414 0.366410 C\n0.612424 0.147971 0.944348 C\n0.910609 0.746505 0.475833 C\n0.074707 0.128602 0.161892 C\n0.345247 0.665292 0.153383 S\n0.608042 0.350872 0.499664 S\n0.845247 0.834708 0.346617 S\n0.658550 0.162798 0.858413 S\n0.108042 0.149128 0.000336 S\n0.091585 0.032370 0.095127 S\n0.391958 0.649128 0.500336 S\n0.591585 0.467630 0.404873 S\n0.841450 0.662798 0.358413 S\n0.408415 0.532370 0.595127 S\n0.908415 0.967630 0.904873 S\n0.158550 0.337202 0.641587 S\n0.891958 0.850872 0.999664 S\n0.154753 0.165292 0.653383 S\n0.341450 0.837202 0.141587 S\n0.654753 0.334708 0.846617 S\n0.584324 0.475727 0.952207 Cl\n0.404080 0.891395 0.502926 Cl\n0.500648 0.053824 0.792726 Cl\n0.073150 0.783747 0.380725 Cl\n0.330195 0.086371 0.816276 Cl\n0.924479 0.193466 0.024704 Cl\n0.915676 0.975727 0.452207 Cl\n0.058772 0.346280 0.193206 Cl\n0.775589 0.064138 0.023204 Cl\n0.224411 0.935862 0.976796 Cl\n0.558235 0.418278 0.242923 Cl\n0.808913 0.741517 0.169043 Cl\n0.926850 0.216253 0.619275 Cl\n0.426850 0.283747 0.880725 Cl\n0.441765 0.581722 0.757077 Cl\n0.000648 0.446176 0.707274 Cl\n0.492550 0.690740 0.309515 Cl\n0.779166 0.729675 0.664770 Cl\n0.075521 0.806534 0.975296 Cl\n0.134450 0.637886 0.834410 Cl\n0.958280 0.744074 0.559834 Cl\n0.595920 0.108605 0.497074 Cl\n0.169805 0.586371 0.316276 Cl\n0.360668 0.410917 0.290550 Cl\n0.084324 0.024273 0.547793 Cl\n0.992550 0.809260 0.190485 Cl\n0.865550 0.362114 0.165590 Cl\n0.254573 0.385379 0.135102 Cl\n0.220834 0.270325 0.335230 Cl\n0.365550 0.137886 0.334410 Cl\n0.245427 0.885379 0.635102 Cl\n0.424479 0.306534 0.475296 Cl\n0.904080 0.608605 0.997074 Cl\n0.724411 0.564138 0.523204 Cl\n0.860668 0.089083 0.209450 Cl\n0.999352 0.553824 0.292726 Cl\n0.292232 0.457265 0.895775 Cl\n0.095920 0.391395 0.002926 Cl\n0.558772 0.153720 0.306794 Cl\n0.096093 0.482889 0.515949 Cl\n0.639332 0.589083 0.709450 Cl\n0.754573 0.114621 0.364898 Cl\n0.835977 0.170275 0.783349 Cl\n0.139332 0.910917 0.790550 Cl\n0.596093 0.017111 0.984051 Cl\n0.441228 0.846280 0.693206 Cl\n0.720834 0.229675 0.164770 Cl\n0.707768 0.542735 0.104225 Cl\n0.458280 0.755926 0.940166 Cl\n0.058235 0.081722 0.257077 Cl\n0.507450 0.309260 0.690485 Cl\n0.691087 0.241517 0.669043 Cl\n0.634450 0.862114 0.665590 Cl\n0.903907 0.517111 0.484051 Cl\n0.573150 0.716253 0.119275 Cl\n0.308913 0.758483 0.330957 Cl\n0.941765 0.918278 0.742923 Cl\n0.541720 0.244074 0.059834 Cl\n0.941228 0.653720 0.806794 Cl\n0.499352 0.946176 0.207274 Cl\n0.241711 0.604347 0.677162 Cl\n0.745427 0.614621 0.864898 Cl\n0.758289 0.395653 0.322838 Cl\n0.669805 0.913629 0.183724 Cl\n0.207768 0.957265 0.395775 Cl\n0.275589 0.435862 0.476796 Cl\n0.403907 0.982889 0.015949 Cl\n0.741711 0.895653 0.822838 Cl\n0.415676 0.524273 0.047793 Cl\n0.335977 0.329725 0.716651 Cl\n0.041720 0.255926 0.440166 Cl\n0.792232 0.042735 0.604225 Cl\n0.258289 0.104347 0.177162 Cl\n0.575521 0.693466 0.524704 Cl\n0.664023 0.670275 0.283349 Cl\n0.191087 0.258483 0.830957 Cl\n0.164023 0.829725 0.216651 Cl\n0.007450 0.190740 0.809515 Cl\n0.279166 0.770325 0.835230 Cl\n0.830195 0.413629 0.683724 Cl\n0.394028 0.247984 0.154617 O\n0.292412 0.205444 0.976111 O\n0.605972 0.752016 0.845383 O\n0.213837 0.668773 0.000522 O\n0.904699 0.382237 0.855946 O\n0.095301 0.617763 0.144054 O\n0.105972 0.747984 0.654617 O\n0.792412 0.294556 0.523889 O\n0.786163 0.331227 0.999478 O\n0.894028 0.252016 0.345383 O\n0.286163 0.168773 0.500522 O\n0.713837 0.831227 0.499478 O\n0.707588 0.794556 0.023889 O\n0.207588 0.705444 0.476111 O\n0.595301 0.882237 0.355946 O\n0.404699 0.117763 0.644054 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Mo",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-Mo-O-S",
"density": 2.2867346761842153,
"density_atomic": 0.03855893673081964,
"volume": 3942.0174124902264,
"volume_molar": 15.618015616044161,
"formula_full": "Mo16 C24 S16 Cl80 O16",
"formula_reduced": "Mo2C3S2(Cl5O)2",
"formula_anonymous": "A2B2C2D3E10",
"energy": -832.77615625,
"energy_per_atom": -5.4787905016447365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -713.3841562500002,
"band_gap": 2.0977,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0116473,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.305000Z",
"spacegroup": 14
},
{
"id": "mp-732275",
"created_at": "2022-09-04T14:41:07.799974Z",
"structure_string": "Mo12 H36 Br12 Cl16 O16\n1.0\n10.252444 0.000000 0.000000\n0.000000 9.876236 0.000000\n0.000000 3.364255 17.917764\nMo H Br Cl O\n12 36 12 16 16\ndirect\n0.790446 0.891880 0.497025 Mo\n0.290446 0.108120 0.002975 Mo\n0.209554 0.108120 0.502975 Mo\n0.709554 0.891880 0.997025 Mo\n0.106589 0.789423 0.501590 Mo\n0.606589 0.210577 0.998410 Mo\n0.893411 0.210577 0.498410 Mo\n0.393411 0.789423 0.001590 Mo\n0.003528 0.046649 0.362180 Mo\n0.503528 0.953351 0.137820 Mo\n0.996472 0.953351 0.637820 Mo\n0.496472 0.046649 0.862180 Mo\n0.754044 0.365939 0.645195 H\n0.254044 0.634061 0.854805 H\n0.245956 0.634061 0.354805 H\n0.745956 0.365939 0.145195 H\n0.322347 0.734506 0.291617 H\n0.822347 0.265494 0.208383 H\n0.677653 0.265494 0.708383 H\n0.177653 0.734506 0.791617 H\n0.164522 0.390336 0.755299 H\n0.664522 0.609664 0.744701 H\n0.835478 0.609664 0.244701 H\n0.335478 0.390336 0.255299 H\n0.291770 0.454989 0.696383 H\n0.791770 0.545011 0.803617 H\n0.708230 0.545011 0.303617 H\n0.208230 0.454989 0.196383 H\n0.727079 0.447102 0.740143 H\n0.227079 0.552898 0.759857 H\n0.272921 0.552898 0.259857 H\n0.772921 0.447102 0.240143 H\n0.928941 0.749492 0.145736 H\n0.428941 0.250508 0.354264 H\n0.071059 0.250508 0.854264 H\n0.571059 0.749492 0.645736 H\n0.951709 0.811355 0.218325 H\n0.451709 0.188645 0.281675 H\n0.048291 0.188645 0.781675 H\n0.548291 0.811355 0.718325 H\n0.586251 0.644165 0.376744 H\n0.086251 0.355835 0.123256 H\n0.413749 0.355835 0.623256 H\n0.913749 0.644165 0.876744 H\n0.580292 0.484288 0.395762 H\n0.080292 0.515712 0.104238 H\n0.419708 0.515712 0.604238 H\n0.919708 0.484288 0.895762 H\n0.561534 0.765400 0.506225 Br\n0.061534 0.234600 0.993775 Br\n0.438466 0.234600 0.493775 Br\n0.938466 0.765400 0.006225 Br\n0.228123 0.563711 0.482962 Br\n0.728123 0.436289 0.017038 Br\n0.771877 0.436289 0.517038 Br\n0.271877 0.563711 0.982962 Br\n0.008926 0.084900 0.218368 Br\n0.508926 0.915100 0.281632 Br\n0.991074 0.915100 0.781632 Br\n0.491074 0.084900 0.718368 Br\n0.924123 0.782457 0.400847 Cl\n0.424123 0.217543 0.099153 Cl\n0.075877 0.217543 0.599153 Cl\n0.575877 0.782457 0.900847 Cl\n0.750903 0.116973 0.401687 Cl\n0.250903 0.883027 0.098313 Cl\n0.249097 0.883027 0.598313 Cl\n0.749097 0.116973 0.901687 Cl\n0.919998 0.717757 0.597064 Cl\n0.419998 0.282243 0.902936 Cl\n0.080002 0.282243 0.402936 Cl\n0.580002 0.717757 0.097064 Cl\n0.747323 0.051452 0.591256 Cl\n0.247323 0.948548 0.908744 Cl\n0.252677 0.948548 0.408744 Cl\n0.752677 0.051452 0.091256 Cl\n0.746478 0.335654 0.699865 O\n0.246478 0.664346 0.800135 O\n0.253522 0.664346 0.300135 O\n0.753522 0.335654 0.199865 O\n0.712199 0.524856 0.772730 O\n0.212199 0.475144 0.727270 O\n0.287801 0.475144 0.227270 O\n0.787801 0.524856 0.272730 O\n0.579231 0.730159 0.700161 O\n0.079231 0.269841 0.799839 O\n0.420769 0.269841 0.299839 O\n0.920769 0.730159 0.200161 O\n0.910802 0.561929 0.853780 O\n0.410802 0.438071 0.646220 O\n0.089198 0.438071 0.146220 O\n0.589198 0.561929 0.353780 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Mo",
"H",
"Br",
"Cl",
"O"
],
"chemical_system": "Br-Cl-H-Mo-O",
"density": 2.7180160367817057,
"density_atomic": 0.05070901215600191,
"volume": 1814.2731654280688,
"volume_molar": 11.875878673150648,
"formula_full": "Mo12 H36 Br12 Cl16 O16",
"formula_reduced": "Mo3H9Br3(ClO)4",
"formula_anonymous": "A3B3C4D4E9",
"energy": -465.1259469,
"energy_per_atom": -5.0557168141304345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.4779469,
"band_gap": 0.2337999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3034589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.888000Z",
"spacegroup": 14
},
{
"id": "mp-1204183",
"created_at": "2022-09-04T14:39:10.672049Z",
"structure_string": "Mo8 H148 C48 N12 Cl32\n1.0\n25.229166 0.000000 0.000000\n0.000000 9.904854 0.000000\n0.000000 0.000000 12.052506\nMo H C N Cl\n8 148 48 12 32\ndirect\n0.601684 0.250000 0.273966 Mo\n0.101684 0.250000 0.226034 Mo\n0.398316 0.750000 0.726034 Mo\n0.898316 0.750000 0.773966 Mo\n0.689473 0.250000 0.194245 Mo\n0.189473 0.250000 0.305755 Mo\n0.310527 0.750000 0.805755 Mo\n0.810527 0.750000 0.694245 Mo\n0.623952 0.250000 0.130788 H\n0.123952 0.250000 0.369212 H\n0.376048 0.750000 0.869212 H\n0.876048 0.750000 0.630788 H\n0.999353 0.250000 0.479573 H\n0.499353 0.250000 0.020427 H\n0.000647 0.750000 0.520427 H\n0.500647 0.750000 0.979573 H\n0.976726 0.341267 0.600534 H\n0.476726 0.158733 0.899466 H\n0.023274 0.841267 0.399466 H\n0.523274 0.658733 0.100534 H\n0.023274 0.658733 0.399466 H\n0.523274 0.841267 0.100534 H\n0.976726 0.158733 0.600534 H\n0.476726 0.341267 0.899466 H\n0.837481 0.250000 0.561879 H\n0.337481 0.250000 0.938121 H\n0.162519 0.750000 0.438121 H\n0.662519 0.750000 0.061879 H\n0.883381 0.341706 0.647413 H\n0.383381 0.158294 0.852587 H\n0.116619 0.841706 0.352587 H\n0.616619 0.658294 0.147413 H\n0.116619 0.658294 0.352587 H\n0.616619 0.841706 0.147413 H\n0.883381 0.158294 0.647413 H\n0.383381 0.341706 0.852587 H\n0.938532 0.374495 0.370160 H\n0.438532 0.125505 0.129840 H\n0.061468 0.874495 0.629840 H\n0.561468 0.625505 0.870160 H\n0.061468 0.625505 0.629840 H\n0.561468 0.874495 0.870160 H\n0.938532 0.125505 0.370160 H\n0.438532 0.374495 0.129840 H\n0.868037 0.369416 0.400607 H\n0.368037 0.130584 0.099393 H\n0.131963 0.869416 0.599393 H\n0.631963 0.630584 0.900607 H\n0.131963 0.630584 0.599393 H\n0.631963 0.869416 0.900607 H\n0.868037 0.130584 0.400607 H\n0.368037 0.369416 0.099393 H\n0.912463 0.461996 0.489421 H\n0.412463 0.038004 0.010579 H\n0.087537 0.961996 0.510579 H\n0.587537 0.538004 0.989421 H\n0.087537 0.538004 0.510579 H\n0.587537 0.961996 0.989421 H\n0.912463 0.038004 0.489421 H\n0.412463 0.461996 0.010579 H\n0.831831 0.250000 0.091396 H\n0.331831 0.250000 0.408604 H\n0.168169 0.750000 0.908604 H\n0.668169 0.750000 0.591396 H\n0.835292 0.341129 0.962656 H\n0.335292 0.158871 0.537344 H\n0.164708 0.841129 0.037344 H\n0.664708 0.658871 0.462656 H\n0.164708 0.658871 0.037344 H\n0.664708 0.841129 0.462656 H\n0.835292 0.158871 0.962656 H\n0.335292 0.341129 0.537344 H\n0.973564 0.250000 0.905634 H\n0.473564 0.250000 0.594366 H\n0.026436 0.750000 0.094366 H\n0.526436 0.750000 0.405634 H\n0.916868 0.158537 0.855091 H\n0.416868 0.341463 0.644909 H\n0.083132 0.658537 0.144909 H\n0.583132 0.841463 0.355091 H\n0.083132 0.841463 0.144909 H\n0.583132 0.658537 0.355091 H\n0.916868 0.341463 0.855091 H\n0.416868 0.158537 0.644909 H\n0.907588 0.372591 0.155521 H\n0.407588 0.127409 0.344479 H\n0.092412 0.872591 0.844479 H\n0.592412 0.627409 0.655521 H\n0.092412 0.627409 0.844479 H\n0.592412 0.872591 0.655521 H\n0.907588 0.127409 0.155521 H\n0.407588 0.372591 0.344479 H\n0.969173 0.368929 0.080279 H\n0.469173 0.131071 0.419721 H\n0.030827 0.868929 0.919721 H\n0.530827 0.631071 0.580279 H\n0.030827 0.631071 0.919721 H\n0.530827 0.868929 0.580279 H\n0.969173 0.131071 0.080279 H\n0.469173 0.368929 0.419721 H\n0.913597 0.462998 0.026329 H\n0.413597 0.037002 0.473671 H\n0.086403 0.962998 0.973671 H\n0.586403 0.537002 0.526329 H\n0.086403 0.537002 0.973671 H\n0.586403 0.962998 0.526329 H\n0.913597 0.037002 0.026329 H\n0.413597 0.462998 0.473671 H\n0.744294 0.250000 0.858132 H\n0.244294 0.250000 0.641868 H\n0.255706 0.750000 0.141868 H\n0.755706 0.750000 0.358132 H\n0.774484 0.341472 0.745407 H\n0.274484 0.158528 0.754593 H\n0.225516 0.841472 0.254593 H\n0.725516 0.658528 0.245407 H\n0.225516 0.658528 0.254593 H\n0.725516 0.841472 0.245407 H\n0.774484 0.158528 0.745407 H\n0.274484 0.341472 0.754593 H\n0.671996 0.250000 0.542684 H\n0.171996 0.250000 0.957316 H\n0.328004 0.750000 0.457316 H\n0.828004 0.750000 0.042684 H\n0.732811 0.341253 0.563537 H\n0.232811 0.158747 0.936463 H\n0.267189 0.841253 0.436463 H\n0.767189 0.658747 0.063537 H\n0.267189 0.658747 0.436463 H\n0.767189 0.841253 0.063537 H\n0.732811 0.158747 0.563537 H\n0.232811 0.341253 0.936463 H\n0.664574 0.372372 0.829811 H\n0.164574 0.127628 0.670189 H\n0.335426 0.872372 0.170189 H\n0.835426 0.627628 0.329811 H\n0.335426 0.627628 0.170189 H\n0.835426 0.872372 0.329811 H\n0.664574 0.127628 0.829811 H\n0.164574 0.372372 0.670189 H\n0.693401 0.462766 0.715737 H\n0.193401 0.037234 0.784263 H\n0.306599 0.962766 0.284263 H\n0.806599 0.537234 0.215737 H\n0.306599 0.537234 0.284263 H\n0.806599 0.962766 0.215737 H\n0.693401 0.037234 0.715737 H\n0.193401 0.462766 0.784263 H\n0.632446 0.370638 0.695215 H\n0.132446 0.129362 0.804785 H\n0.367554 0.870638 0.304785 H\n0.867554 0.629362 0.195215 H\n0.367554 0.629362 0.304785 H\n0.867554 0.870638 0.195215 H\n0.632446 0.129362 0.695215 H\n0.132446 0.370638 0.804785 H\n0.971850 0.250000 0.549881 C\n0.471850 0.250000 0.950119 C\n0.028150 0.750000 0.450119 C\n0.528150 0.750000 0.049881 C\n0.877198 0.250000 0.598145 C\n0.377198 0.250000 0.901855 C\n0.122802 0.750000 0.401855 C\n0.622802 0.750000 0.098145 C\n0.908203 0.373805 0.435388 C\n0.408203 0.126195 0.064612 C\n0.091797 0.873805 0.564612 C\n0.591797 0.626195 0.935388 C\n0.091797 0.626195 0.564612 C\n0.591797 0.873805 0.935388 C\n0.908203 0.126195 0.435388 C\n0.408203 0.373805 0.064612 C\n0.847952 0.250000 0.006909 C\n0.347952 0.250000 0.493091 C\n0.152048 0.750000 0.993091 C\n0.652048 0.750000 0.506909 C\n0.930321 0.250000 0.897837 C\n0.430321 0.250000 0.602163 C\n0.069679 0.750000 0.102163 C\n0.569679 0.750000 0.397837 C\n0.925861 0.373426 0.073117 C\n0.425861 0.126574 0.426883 C\n0.074139 0.873426 0.926883 C\n0.574139 0.626574 0.573117 C\n0.074139 0.626574 0.926883 C\n0.574139 0.873426 0.573117 C\n0.925861 0.126574 0.073117 C\n0.425861 0.373426 0.426883 C\n0.752780 0.250000 0.768783 C\n0.252780 0.250000 0.731217 C\n0.247220 0.750000 0.231217 C\n0.747220 0.750000 0.268783 C\n0.710519 0.250000 0.584876 C\n0.210519 0.250000 0.915124 C\n0.289481 0.750000 0.415124 C\n0.789481 0.750000 0.084876 C\n0.670357 0.373566 0.739506 C\n0.170357 0.126434 0.760494 C\n0.329643 0.873566 0.260494 C\n0.829643 0.626434 0.239506 C\n0.329643 0.626434 0.260494 C\n0.829643 0.873566 0.239506 C\n0.670357 0.126434 0.739506 C\n0.170357 0.373566 0.760494 C\n0.916457 0.250000 0.504819 N\n0.416457 0.250000 0.995181 N\n0.083543 0.750000 0.495181 N\n0.583543 0.750000 0.004819 N\n0.907307 0.250000 0.012598 N\n0.407307 0.250000 0.487402 N\n0.092693 0.750000 0.987402 N\n0.592693 0.750000 0.512598 N\n0.701005 0.250000 0.707997 N\n0.201005 0.250000 0.792003 N\n0.298995 0.750000 0.292003 N\n0.798995 0.750000 0.207997 N\n0.665937 0.424531 0.336014 Cl\n0.165937 0.075469 0.163986 Cl\n0.334063 0.924531 0.663986 Cl\n0.834063 0.575469 0.836014 Cl\n0.334063 0.575469 0.663986 Cl\n0.834063 0.924531 0.836014 Cl\n0.665937 0.075469 0.336014 Cl\n0.165937 0.424531 0.163986 Cl\n0.540362 0.425162 0.213527 Cl\n0.040362 0.074838 0.286473 Cl\n0.459638 0.925162 0.786473 Cl\n0.959638 0.574838 0.713527 Cl\n0.459638 0.574838 0.786473 Cl\n0.959638 0.925162 0.713527 Cl\n0.540362 0.074838 0.213527 Cl\n0.040362 0.425162 0.286473 Cl\n0.567483 0.250000 0.472473 Cl\n0.067483 0.250000 0.027527 Cl\n0.432517 0.750000 0.527527 Cl\n0.932517 0.750000 0.972473 Cl\n0.709428 0.422839 0.059656 Cl\n0.209428 0.077161 0.440344 Cl\n0.290572 0.922839 0.940344 Cl\n0.790572 0.577161 0.559656 Cl\n0.290572 0.577161 0.940344 Cl\n0.790572 0.922839 0.559656 Cl\n0.709428 0.077161 0.059656 Cl\n0.209428 0.422839 0.440344 Cl\n0.781543 0.250000 0.277066 Cl\n0.281543 0.250000 0.222934 Cl\n0.218457 0.750000 0.722934 Cl\n0.718457 0.750000 0.777066 Cl\n",
"nsites": 248,
"nelements": 5,
"elements": [
"Mo",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-N",
"density": 1.5414326635491606,
"density_atomic": 0.08234236792276595,
"volume": 3011.81525691142,
"volume_molar": 7.313538475901667,
"formula_full": "Mo8 H148 C48 N12 Cl32",
"formula_reduced": "Mo2H37C12N3Cl8",
"formula_anonymous": "A2B3C8D12E37",
"energy": -1285.72036873,
"energy_per_atom": -5.184356325524194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1266.07236873,
"band_gap": 0.6862999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0607517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.299000Z",
"spacegroup": 62
},
{
"id": "mp-655025",
"created_at": "2022-09-04T14:39:57.717973Z",
"structure_string": "Mo4 H24 C8 N4 O30\n1.0\n17.203030 0.000000 0.000000\n0.000000 7.558703 0.000000\n0.000000 1.585828 9.426925\nMo H C N O\n4 24 8 4 30\ndirect\n0.101829 0.120760 0.383302 Mo\n0.898171 0.879240 0.616698 Mo\n0.601829 0.379240 0.616698 Mo\n0.398171 0.620760 0.383302 Mo\n0.029715 0.067072 0.157239 H\n0.487546 0.458261 0.006250 H\n0.970285 0.932928 0.842761 H\n0.107215 0.399074 0.959355 H\n0.451759 0.054991 0.225842 H\n0.892785 0.600926 0.040645 H\n0.392785 0.899074 0.959355 H\n0.872473 0.836493 0.067347 H\n0.607215 0.100926 0.040645 H\n0.548241 0.945009 0.774158 H\n0.127527 0.163507 0.932653 H\n0.627527 0.336493 0.067347 H\n0.048241 0.554991 0.225842 H\n0.522086 0.140031 0.284689 H\n0.012454 0.958261 0.006250 H\n0.951759 0.445009 0.774158 H\n0.529715 0.432928 0.842761 H\n0.022086 0.359969 0.715311 H\n0.977914 0.640031 0.284689 H\n0.372473 0.663507 0.932653 H\n0.470285 0.567072 0.157239 H\n0.477914 0.859969 0.715311 H\n0.987546 0.041739 0.993750 H\n0.512454 0.541739 0.993750 H\n0.307329 0.753564 0.105078 C\n0.640836 0.224288 0.012911 C\n0.859164 0.724288 0.012911 C\n0.192671 0.253564 0.105078 C\n0.692671 0.246436 0.894922 C\n0.807329 0.746436 0.894922 C\n0.359164 0.775712 0.987089 C\n0.140836 0.275712 0.987089 C\n0.384160 0.154054 0.756126 N\n0.615840 0.845946 0.243874 N\n0.115840 0.654054 0.756126 N\n0.884160 0.345946 0.243874 N\n0.050085 0.170530 0.193516 O\n0.037719 0.884163 0.384920 O\n0.506260 0.860253 0.803860 O\n0.449915 0.670530 0.193516 O\n0.914545 0.680337 0.554107 O\n0.323121 0.509887 0.481148 O\n0.264410 0.809787 0.993252 O\n0.176879 0.009887 0.481148 O\n0.962281 0.115837 0.615080 O\n0.703072 0.283912 0.766336 O\n0.764410 0.690213 0.006748 O\n0.203072 0.216088 0.233664 O\n0.296928 0.716088 0.233664 O\n0.235590 0.309787 0.993252 O\n0.949915 0.829470 0.806484 O\n0.550085 0.329470 0.806484 O\n0.493740 0.139747 0.196140 O\n0.585455 0.180337 0.554107 O\n0.537719 0.615837 0.615080 O\n0.500000 0.500000 0.500000 O\n0.735590 0.190213 0.006748 O\n0.796928 0.783912 0.766336 O\n0.993740 0.360253 0.803860 O\n0.823121 0.990113 0.518852 O\n0.462281 0.384163 0.384920 O\n0.006260 0.639747 0.196140 O\n0.000000 0.000000 0.500000 O\n0.414545 0.819663 0.445893 O\n0.085455 0.319663 0.445893 O\n0.676879 0.490113 0.518852 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O",
"density": 1.4088959849621576,
"density_atomic": 0.057105213590007975,
"volume": 1225.8075156249533,
"volume_molar": 10.545693433941954,
"formula_full": "Mo4 H24 C8 N4 O30",
"formula_reduced": "Mo2H12C4N2O15",
"formula_anonymous": "A2B2C4D12E15",
"energy": -415.33632773,
"energy_per_atom": -5.933376110428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.91832773,
"band_gap": 3.5974,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9990491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.611000Z",
"spacegroup": 14
},
{
"id": "mp-1181352",
"created_at": "2022-09-04T14:48:20.278349Z",
"structure_string": "Mo4 H24 C8 N4 O30\n1.0\n7.811191 0.000000 0.000000\n0.000000 14.372993 0.000000\n-0.843076 0.000000 7.078489\nMo H C N O\n4 24 8 4 30\ndirect\n0.402727 0.891039 0.878146 Mo\n0.597273 0.108961 0.121854 Mo\n0.597273 0.391039 0.621854 Mo\n0.402727 0.608961 0.378146 Mo\n0.257645 0.676376 0.719346 H\n0.760296 0.585744 0.786154 H\n0.742355 0.323624 0.280654 H\n0.769384 0.065947 0.779979 H\n0.570668 0.614513 0.864247 H\n0.230616 0.934053 0.220021 H\n0.769384 0.434053 0.279979 H\n0.242294 0.129939 0.494933 H\n0.230616 0.565947 0.720021 H\n0.429332 0.385487 0.135753 H\n0.757706 0.870061 0.505067 H\n0.242294 0.370061 0.994933 H\n0.570668 0.885487 0.364247 H\n0.294019 0.198807 0.683640 H\n0.760296 0.914256 0.286154 H\n0.429332 0.114513 0.635753 H\n0.742355 0.176376 0.780654 H\n0.705981 0.698807 0.816360 H\n0.294019 0.301193 0.183640 H\n0.757706 0.629939 0.005067 H\n0.257645 0.823624 0.219346 H\n0.705981 0.801193 0.316360 H\n0.239704 0.085744 0.713846 H\n0.239704 0.414256 0.213846 H\n0.045081 0.673351 0.243979 C\n0.977419 0.433711 0.741344 C\n0.977419 0.066289 0.241344 C\n0.045081 0.826649 0.743979 C\n0.954919 0.326649 0.756021 C\n0.954919 0.173351 0.256021 C\n0.022581 0.566289 0.258656 C\n0.022581 0.933711 0.758656 C\n0.698781 0.632187 0.866986 N\n0.301219 0.367813 0.133014 N\n0.698781 0.867813 0.366986 N\n0.301219 0.132187 0.633014 N\n0.160078 0.976867 0.830631 O\n0.695662 0.116831 0.821085 O\n0.881025 0.531317 0.199440 O\n0.160078 0.523133 0.330631 O\n0.555202 0.092039 0.352286 O\n0.540840 0.697838 0.463735 O\n0.925097 0.723097 0.177879 O\n0.540840 0.802162 0.963735 O\n0.304338 0.883169 0.178915 O\n0.799052 0.296179 0.695680 O\n0.074903 0.223097 0.322121 O\n0.200948 0.796179 0.804320 O\n0.200948 0.703821 0.304320 O\n0.925097 0.776903 0.677879 O\n0.839922 0.023133 0.169369 O\n0.839922 0.476867 0.669369 O\n0.118975 0.468683 0.800560 O\n0.555202 0.407961 0.852286 O\n0.304338 0.616831 0.678915 O\n0.500000 0.500000 0.500000 O\n0.074903 0.276903 0.822121 O\n0.799052 0.203821 0.195680 O\n0.881025 0.968683 0.699440 O\n0.459160 0.197838 0.036265 O\n0.695662 0.383169 0.321085 O\n0.118975 0.031317 0.300560 O\n0.500000 0.000000 0.000000 O\n0.444798 0.592039 0.147714 O\n0.444798 0.907961 0.647714 O\n0.459160 0.302162 0.536265 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O",
"density": 2.1731823959003584,
"density_atomic": 0.08808318443129676,
"volume": 794.7033301753378,
"volume_molar": 6.836879023938057,
"formula_full": "Mo4 H24 C8 N4 O30",
"formula_reduced": "Mo2H12C4N2O15",
"formula_anonymous": "A2B2C4D12E15",
"energy": -473.38592437,
"energy_per_atom": -6.762656062428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.52392437,
"band_gap": 2.9085,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0380898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:36.991000Z",
"spacegroup": 14
},
{
"id": "mp-1181609",
"created_at": "2022-09-04T14:41:15.020720Z",
"structure_string": "Mo4 H24 C8 N4 O30\n1.0\n8.294768 -0.186527 -0.000005\n-1.363759 7.165673 -0.000003\n-0.000010 -0.000009 18.119243\nMo H C N O\n4 24 8 4 30\ndirect\n0.885958 0.428695 0.909030 Mo\n0.114042 0.571304 0.090970 Mo\n0.614043 0.571305 0.409030 Mo\n0.385957 0.428694 0.590970 Mo\n0.124585 0.126377 0.090493 H\n0.350528 0.131094 0.395930 H\n0.875415 0.873623 0.909507 H\n0.369135 0.096995 0.812430 H\n0.897272 0.877791 0.586194 H\n0.630865 0.903005 0.187570 H\n0.869135 0.096995 0.687570 H\n0.818379 0.042852 0.082573 H\n0.130865 0.903005 0.312430 H\n0.102728 0.122209 0.413806 H\n0.181621 0.957148 0.917427 H\n0.318379 0.042853 0.417427 H\n0.397271 0.877792 0.913806 H\n0.008678 0.253306 0.650873 H\n0.850527 0.131093 0.104070 H\n0.602729 0.122208 0.086194 H\n0.375415 0.873623 0.590493 H\n0.491322 0.746694 0.150873 H\n0.508678 0.253306 0.849127 H\n0.681621 0.957147 0.582573 H\n0.624585 0.126377 0.409507 H\n0.991322 0.746694 0.349127 H\n0.149473 0.868907 0.895930 H\n0.649472 0.868906 0.604070 H\n0.324322 0.073698 0.679182 C\n0.645907 0.985440 0.399079 C\n0.145908 0.985440 0.100922 C\n0.824323 0.073697 0.820818 C\n0.675678 0.926302 0.320818 C\n0.175677 0.926303 0.179182 C\n0.354093 0.014560 0.600921 C\n0.854092 0.014560 0.899078 C\n0.011305 0.906669 0.613982 N\n0.988695 0.093331 0.386018 N\n0.511304 0.906672 0.886018 N\n0.488696 0.093328 0.113982 N\n0.914843 0.149835 0.942366 O\n0.411760 0.155711 0.860556 O\n0.121093 0.940853 0.566395 O\n0.414845 0.149836 0.557634 O\n0.309033 0.529588 0.076669 O\n0.491193 0.602869 0.647698 O\n0.309943 0.968213 0.732697 O\n0.991193 0.602869 0.852302 O\n0.588240 0.844289 0.139444 O\n0.676684 0.746114 0.318020 O\n0.190058 0.031789 0.232697 O\n0.823316 0.253886 0.818020 O\n0.323316 0.253886 0.681980 O\n0.809942 0.968211 0.767303 O\n0.085157 0.850165 0.057634 O\n0.585155 0.850164 0.442366 O\n0.878907 0.059147 0.433605 O\n0.809033 0.529587 0.423331 O\n0.088240 0.844289 0.360555 O\n0.500000 0.500000 0.500000 O\n0.690057 0.031787 0.267303 O\n0.176684 0.746114 0.181980 O\n0.621093 0.940849 0.933605 O\n0.008807 0.397131 0.147698 O\n0.911760 0.155711 0.639445 O\n0.378907 0.059151 0.066395 O\n0.000000 0.500000 0.000000 O\n0.190967 0.470413 0.576669 O\n0.690967 0.470412 0.923331 O\n0.508807 0.397131 0.352302 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O",
"density": 1.6105069077570855,
"density_atomic": 0.06527688483555574,
"volume": 1072.3550944004548,
"volume_molar": 9.225533318832325,
"formula_full": "Mo4 H24 C8 N4 O30",
"formula_reduced": "Mo2H12C4N2O15",
"formula_anonymous": "A2B2C4D12E15",
"energy": -444.88129603,
"energy_per_atom": -6.355447086142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.46329603,
"band_gap": 1.9879,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.563000Z",
"spacegroup": 14
},
{
"id": "mp-1199647",
"created_at": "2022-09-04T14:46:42.642101Z",
"structure_string": "Mo6 H24 C6 N12 O24\n1.0\n0.000000 -7.543334 0.000000\n-7.814664 0.000000 0.227273\n0.020740 0.000000 -13.169564\nMo H C N O\n6 24 6 12 24\ndirect\n0.513501 0.500000 0.250000 Mo\n0.486499 0.500000 0.750000 Mo\n0.250912 0.168563 0.339191 Mo\n0.250912 0.831437 0.160809 Mo\n0.749088 0.831437 0.660809 Mo\n0.749088 0.168563 0.839191 Mo\n0.940216 0.698402 0.339058 H\n0.940216 0.301598 0.160942 H\n0.059784 0.301598 0.660942 H\n0.059784 0.698402 0.839058 H\n0.952760 0.714111 0.470719 H\n0.952760 0.285889 0.029281 H\n0.047240 0.285889 0.529281 H\n0.047240 0.714111 0.970719 H\n0.410087 0.638967 0.483854 H\n0.410087 0.361033 0.016146 H\n0.589913 0.361033 0.516146 H\n0.589913 0.638967 0.983854 H\n0.212014 0.643655 0.551611 H\n0.212014 0.356345 0.948389 H\n0.787986 0.356345 0.448389 H\n0.787986 0.643655 0.051611 H\n0.660876 0.024052 0.404507 H\n0.660876 0.975948 0.095493 H\n0.339124 0.975948 0.595493 H\n0.339124 0.024052 0.904507 H\n0.856909 0.037834 0.335628 H\n0.856909 0.962166 0.164372 H\n0.143091 0.962166 0.664372 H\n0.143091 0.037834 0.835628 H\n0.188343 0.675687 0.398215 C\n0.188343 0.324313 0.101785 C\n0.811657 0.324313 0.601785 C\n0.811657 0.675687 0.898215 C\n0.634287 0.000000 0.250000 C\n0.365713 0.000000 0.750000 C\n0.015818 0.716959 0.402277 N\n0.015818 0.283041 0.097723 N\n0.984182 0.283041 0.597723 N\n0.984182 0.716959 0.902277 N\n0.275526 0.640586 0.483617 N\n0.275526 0.359414 0.016383 N\n0.724474 0.359414 0.516382 N\n0.724474 0.640586 0.983618 N\n0.722384 0.036974 0.336125 N\n0.722384 0.963026 0.163875 N\n0.277616 0.963026 0.663875 N\n0.277616 0.036974 0.836125 N\n0.270652 0.670139 0.311861 O\n0.270652 0.329861 0.188139 O\n0.729348 0.329861 0.688139 O\n0.729348 0.670139 0.811861 O\n0.462201 0.000000 0.250000 O\n0.537799 0.000000 0.750000 O\n0.437269 0.338431 0.351233 O\n0.437269 0.661569 0.148767 O\n0.562731 0.661569 0.648767 O\n0.562731 0.338431 0.851233 O\n0.131343 0.000000 0.250000 O\n0.868657 0.000000 0.750000 O\n0.303427 0.054597 0.446005 O\n0.303427 0.945403 0.053995 O\n0.696573 0.945403 0.553995 O\n0.696573 0.054597 0.946005 O\n0.060396 0.282389 0.376817 O\n0.060396 0.717611 0.123183 O\n0.939604 0.717611 0.623183 O\n0.939604 0.282389 0.876817 O\n0.655683 0.619151 0.328421 O\n0.655683 0.380849 0.171579 O\n0.344317 0.380849 0.671579 O\n0.344317 0.619151 0.828421 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O",
"density": 2.6181313984377157,
"density_atomic": 0.09274859585213893,
"volume": 776.2920757828332,
"volume_molar": 6.492972432273346,
"formula_full": "Mo6 H24 C6 N12 O24",
"formula_reduced": "MoH4C(NO2)2",
"formula_anonymous": "ABC2D4E4",
"energy": -501.25134993,
"energy_per_atom": -6.961824304583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.21934993,
"band_gap": 3.1319,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003371,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.494000Z",
"spacegroup": 13
},
{
"id": "mp-1198270",
"created_at": "2022-09-04T14:43:20.527891Z",
"structure_string": "Mo2 H24 C4 N12 O8\n1.0\n7.081003 0.000000 0.000000\n0.000000 6.635325 0.000000\n0.000000 1.384599 10.723409\nMo H C N O\n2 24 4 12 8\ndirect\n0.250000 0.230775 0.759108 Mo\n0.750000 0.769225 0.240892 Mo\n0.372383 0.689889 0.124226 H\n0.872383 0.310111 0.875774 H\n0.627617 0.310111 0.875774 H\n0.127617 0.689889 0.124226 H\n0.538416 0.387567 0.125805 H\n0.038416 0.612433 0.874195 H\n0.461584 0.612433 0.874195 H\n0.961584 0.387567 0.125805 H\n0.425273 0.154343 0.125990 H\n0.925273 0.845657 0.874010 H\n0.574727 0.845657 0.874010 H\n0.074727 0.154343 0.125990 H\n0.372444 0.886328 0.331787 H\n0.872444 0.113672 0.668213 H\n0.627556 0.113672 0.668213 H\n0.127556 0.886328 0.331787 H\n0.538847 0.760600 0.514914 H\n0.038847 0.239400 0.485086 H\n0.461153 0.239400 0.485086 H\n0.961153 0.760600 0.514914 H\n0.407687 0.677179 0.651437 H\n0.907687 0.322821 0.348563 H\n0.592313 0.322821 0.348563 H\n0.092313 0.677179 0.651437 H\n0.250000 0.408614 0.116857 C\n0.750000 0.591386 0.883143 C\n0.250000 0.789883 0.502437 C\n0.750000 0.210117 0.497563 C\n0.250000 0.611819 0.113317 N\n0.750000 0.388181 0.886683 N\n0.415180 0.309926 0.116173 N\n0.915180 0.690074 0.883827 N\n0.584820 0.690074 0.883827 N\n0.084820 0.309926 0.116173 N\n0.250000 0.870923 0.382337 N\n0.750000 0.129077 0.617663 N\n0.413458 0.753116 0.563451 N\n0.913458 0.246884 0.436549 N\n0.586542 0.246884 0.436549 N\n0.086542 0.753116 0.563451 N\n0.250000 0.489561 0.796908 O\n0.750000 0.510439 0.203092 O\n0.250000 0.237360 0.593229 O\n0.750000 0.762640 0.406771 O\n0.462973 0.106234 0.819301 O\n0.962973 0.893766 0.180699 O\n0.537027 0.893766 0.180699 O\n0.037027 0.106234 0.819301 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O",
"density": 1.8462639700293744,
"density_atomic": 0.09923849187848703,
"volume": 503.83675783004344,
"volume_molar": 6.068351751429107,
"formula_full": "Mo2 H24 C4 N12 O8",
"formula_reduced": "MoH12C2(N3O2)2",
"formula_anonymous": "AB2C4D6E12",
"energy": -318.39116469,
"energy_per_atom": -6.3678232938,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.15916469,
"band_gap": 4.4599,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.957000Z",
"spacegroup": 11
},
{
"id": "mp-1199739",
"created_at": "2022-09-04T14:47:29.662861Z",
"structure_string": "Mo8 H36 C8 N4 O28\n1.0\n-5.367120 -8.460271 2.038106\n-5.367120 8.460271 2.038106\n0.082381 0.000000 -10.174900\nMo H C N O\n8 36 8 4 28\ndirect\n0.792666 0.513584 0.621383 Mo\n0.513584 0.792666 0.621383 Mo\n0.207334 0.486416 0.378617 Mo\n0.486416 0.207334 0.378617 Mo\n0.593134 0.593134 0.386364 Mo\n0.406866 0.406866 0.613636 Mo\n0.715859 0.715859 0.867677 Mo\n0.284141 0.284141 0.132323 Mo\n0.094212 0.945492 0.589483 H\n0.945492 0.094212 0.589483 H\n0.905788 0.054508 0.410517 H\n0.054508 0.905788 0.410517 H\n0.071408 0.779051 0.490486 H\n0.779051 0.071408 0.490486 H\n0.928592 0.220949 0.509514 H\n0.220949 0.928592 0.509514 H\n0.124962 0.124962 0.802435 H\n0.875038 0.875038 0.197565 H\n0.978014 0.978014 0.763651 H\n0.021986 0.021986 0.236349 H\n0.860321 0.347843 0.866343 H\n0.347843 0.860321 0.866343 H\n0.139679 0.652157 0.133657 H\n0.652157 0.139679 0.133657 H\n0.816565 0.157251 0.848930 H\n0.157251 0.816565 0.848930 H\n0.183435 0.842749 0.151070 H\n0.842749 0.183435 0.151070 H\n0.960891 0.299069 0.000839 H\n0.299069 0.960891 0.000839 H\n0.039109 0.700931 0.999161 H\n0.700931 0.039109 0.999161 H\n0.699207 0.390050 0.160048 H\n0.390050 0.699207 0.160048 H\n0.300793 0.609950 0.839952 H\n0.609950 0.300793 0.839952 H\n0.791757 0.488880 0.054368 H\n0.488880 0.791757 0.054368 H\n0.208243 0.511120 0.945632 H\n0.511120 0.208243 0.945632 H\n0.890951 0.435173 0.184563 H\n0.435173 0.890951 0.184563 H\n0.109049 0.564827 0.815437 H\n0.564827 0.109049 0.815437 H\n0.853979 0.267119 0.923698 C\n0.267119 0.853979 0.923698 C\n0.146021 0.732881 0.076302 C\n0.732881 0.146021 0.076302 C\n0.784508 0.404452 0.107266 C\n0.404452 0.784508 0.107266 C\n0.215492 0.595548 0.892734 C\n0.595548 0.215492 0.892734 C\n0.741342 0.258658 0.000000 N\n0.258658 0.741342 0.000000 N\n0.110242 0.889758 0.500000 N\n0.889758 0.110242 0.500000 N\n0.621116 0.621116 0.602181 O\n0.378884 0.378884 0.397819 O\n0.680035 0.453053 0.417451 O\n0.453053 0.680035 0.417451 O\n0.319965 0.546947 0.582549 O\n0.546947 0.319965 0.582549 O\n0.786272 0.565118 0.813488 O\n0.565118 0.786272 0.813488 O\n0.213728 0.434882 0.186512 O\n0.434882 0.213728 0.186512 O\n0.943221 0.670353 0.630679 O\n0.670353 0.943221 0.630679 O\n0.056779 0.329647 0.369321 O\n0.329647 0.056779 0.369321 O\n0.859858 0.380634 0.623531 O\n0.380634 0.859858 0.623531 O\n0.140142 0.619366 0.376469 O\n0.619366 0.140142 0.376469 O\n0.741855 0.741855 0.382822 O\n0.258145 0.258145 0.617178 O\n0.492050 0.492050 0.203939 O\n0.507950 0.507950 0.796061 O\n0.865111 0.865111 0.859897 O\n0.134889 0.134889 0.140102 O\n0.743082 0.743082 0.047927 O\n0.256918 0.256918 0.952073 O\n0.043425 0.043425 0.722022 O\n0.956575 0.956575 0.277978 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O",
"density": 2.5306804555110536,
"density_atomic": 0.09118657003888762,
"volume": 921.1882842416069,
"volume_molar": 6.604197040673627,
"formula_full": "Mo8 H36 C8 N4 O28",
"formula_reduced": "Mo2H9C2NO7",
"formula_anonymous": "AB2C2D7E9",
"energy": -541.89668935,
"energy_per_atom": -6.451151063690476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.60068935,
"band_gap": 3.1841,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.478000Z",
"spacegroup": 12
},
{
"id": "mp-867519",
"created_at": "2022-09-04T14:45:54.213245Z",
"structure_string": "Mo4 H72 C20 N16 O16\n1.0\n11.026466 0.000000 0.000000\n0.000000 11.026466 0.000000\n0.000000 0.000000 11.026466\nMo H C N O\n4 72 20 16 16\ndirect\n0.498722 0.998722 0.501278 Mo\n0.998722 0.501278 0.498722 Mo\n0.501278 0.498722 0.998722 Mo\n0.001278 0.001278 0.001278 Mo\n0.335310 0.235103 0.497401 H\n0.502599 0.835310 0.264897 H\n0.735103 0.002599 0.664690 H\n0.835310 0.264897 0.502599 H\n0.002599 0.664690 0.735103 H\n0.235103 0.497401 0.335310 H\n0.664690 0.735103 0.002599 H\n0.497401 0.335310 0.235103 H\n0.264897 0.502599 0.835310 H\n0.164690 0.764897 0.997401 H\n0.997401 0.164690 0.764897 H\n0.764897 0.997401 0.164690 H\n0.230572 0.355535 0.497792 H\n0.502208 0.730572 0.144465 H\n0.855535 0.002208 0.769428 H\n0.730572 0.144465 0.502208 H\n0.002208 0.769428 0.855535 H\n0.355535 0.497792 0.230572 H\n0.769428 0.855535 0.002208 H\n0.497792 0.230572 0.355535 H\n0.144465 0.502208 0.730572 H\n0.269428 0.644465 0.997792 H\n0.997792 0.269428 0.644465 H\n0.644465 0.997792 0.269428 H\n0.753990 0.644836 0.632330 H\n0.367670 0.253990 0.855164 H\n0.144836 0.867670 0.246010 H\n0.253990 0.855164 0.367670 H\n0.867670 0.246010 0.144836 H\n0.644836 0.632330 0.753990 H\n0.246010 0.144836 0.867670 H\n0.632330 0.753990 0.644836 H\n0.855164 0.367670 0.253990 H\n0.746010 0.355164 0.132330 H\n0.132330 0.746010 0.355164 H\n0.355164 0.132330 0.746010 H\n0.394203 0.551752 0.544781 H\n0.455219 0.894203 0.948248 H\n0.051752 0.955219 0.605797 H\n0.894203 0.948248 0.455219 H\n0.955219 0.605797 0.051752 H\n0.551752 0.544781 0.394203 H\n0.605797 0.051752 0.955219 H\n0.544781 0.394203 0.551752 H\n0.948248 0.455219 0.894203 H\n0.105797 0.448248 0.044781 H\n0.044781 0.105797 0.448248 H\n0.448248 0.044781 0.105797 H\n0.437433 0.706696 0.570463 H\n0.429537 0.937433 0.793304 H\n0.206696 0.929537 0.562567 H\n0.937433 0.793304 0.429537 H\n0.929537 0.562567 0.206696 H\n0.706696 0.570463 0.437433 H\n0.562567 0.206696 0.929537 H\n0.570463 0.437433 0.706696 H\n0.793304 0.429537 0.937433 H\n0.062567 0.293304 0.070463 H\n0.070463 0.062567 0.293304 H\n0.293304 0.070463 0.062567 H\n0.429451 0.598761 0.696362 H\n0.303638 0.929451 0.901239 H\n0.098761 0.803638 0.570549 H\n0.929451 0.901239 0.303638 H\n0.803638 0.570549 0.098761 H\n0.598761 0.696362 0.429451 H\n0.570549 0.098761 0.803638 H\n0.696362 0.429451 0.598761 H\n0.901239 0.303638 0.929451 H\n0.070549 0.401239 0.196362 H\n0.196362 0.070549 0.401239 H\n0.401239 0.196362 0.070549 H\n0.362031 0.362031 0.362031 C\n0.637969 0.862031 0.137969 C\n0.862031 0.137969 0.637969 C\n0.137969 0.637969 0.862031 C\n0.659096 0.659096 0.659096 C\n0.340904 0.159096 0.840904 C\n0.159096 0.840904 0.340904 C\n0.840904 0.340904 0.159096 C\n0.449904 0.612606 0.600091 C\n0.399909 0.949904 0.887394 C\n0.112606 0.899909 0.550096 C\n0.949904 0.887394 0.399909 C\n0.899909 0.550096 0.112606 C\n0.612606 0.600091 0.449904 C\n0.550096 0.112606 0.899909 C\n0.600091 0.449904 0.612606 C\n0.887394 0.399909 0.949904 C\n0.050096 0.387394 0.100091 C\n0.100091 0.050096 0.387394 C\n0.387394 0.100091 0.050096 C\n0.308768 0.318338 0.462410 N\n0.537590 0.808768 0.181662 N\n0.818338 0.037590 0.691232 N\n0.808768 0.181662 0.537590 N\n0.037590 0.691232 0.818338 N\n0.318338 0.462410 0.308768 N\n0.691232 0.818338 0.037590 N\n0.462410 0.308768 0.318338 N\n0.181662 0.537590 0.808768 N\n0.191232 0.681662 0.962410 N\n0.962410 0.191232 0.681662 N\n0.681662 0.962410 0.191232 N\n0.580349 0.580349 0.580349 N\n0.419651 0.080349 0.919651 N\n0.080349 0.919651 0.419651 N\n0.919651 0.419651 0.080349 N\n0.593573 0.093573 0.406427 O\n0.093573 0.406427 0.593573 O\n0.406427 0.593573 0.093573 O\n0.906427 0.906427 0.906427 O\n0.366064 0.082869 0.544567 O\n0.455433 0.866064 0.417131 O\n0.582869 0.955433 0.633936 O\n0.866064 0.417131 0.455433 O\n0.955433 0.633936 0.582869 O\n0.082869 0.544567 0.366064 O\n0.633936 0.582869 0.955433 O\n0.544567 0.366064 0.082869 O\n0.417131 0.455433 0.866064 O\n0.133936 0.917131 0.044567 O\n0.044567 0.133936 0.917131 O\n0.917131 0.044567 0.133936 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O",
"density": 1.4574205479945763,
"density_atomic": 0.09547747863441768,
"volume": 1340.630291360235,
"volume_molar": 6.307394001321208,
"formula_full": "Mo4 H72 C20 N16 O16",
"formula_reduced": "MoH18C5(NO)4",
"formula_anonymous": "AB4C4D5E18",
"energy": -757.63187481,
"energy_per_atom": -5.918999021953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -728.05587481,
"band_gap": 4.346500000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.309000Z",
"spacegroup": 198
}
]
}