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=50",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=48",
"results": [
{
"id": "mp-707888",
"created_at": "2022-09-04T14:46:01.440051Z",
"structure_string": "Rb4 As28 H96 C32 N12\n1.0\n9.501165 0.000000 0.000000\n0.000000 13.487676 0.000000\n0.000000 3.677388 19.165368\nRb As H C N\n4 28 96 32 12\ndirect\n0.269935 0.931532 0.495112 Rb\n0.769935 0.068468 0.004888 Rb\n0.730065 0.068468 0.504888 Rb\n0.230065 0.931532 0.995112 Rb\n0.110516 0.182568 0.520392 As\n0.610516 0.817432 0.979608 As\n0.889484 0.817432 0.479608 As\n0.389484 0.182568 0.020392 As\n0.073353 0.335551 0.422996 As\n0.573353 0.664449 0.077004 As\n0.926647 0.664449 0.577004 As\n0.426647 0.335551 0.922996 As\n0.078118 0.160458 0.392617 As\n0.578118 0.839542 0.107383 As\n0.921882 0.839542 0.607383 As\n0.421882 0.160458 0.892617 As\n0.441433 0.243527 0.421822 As\n0.941433 0.756473 0.078178 As\n0.558567 0.756473 0.578178 As\n0.058567 0.243527 0.921822 As\n0.313569 0.141724 0.350910 As\n0.813569 0.858276 0.149090 As\n0.686431 0.858276 0.649090 As\n0.186431 0.141724 0.850910 As\n0.304266 0.401245 0.392867 As\n0.804266 0.598755 0.107133 As\n0.695734 0.598755 0.607133 As\n0.195734 0.401245 0.892867 As\n0.358903 0.172763 0.540161 As\n0.858903 0.827237 0.959839 As\n0.641097 0.827237 0.459839 As\n0.141097 0.172763 0.040161 As\n0.120286 0.824540 0.847070 H\n0.620286 0.175460 0.652930 H\n0.879714 0.175460 0.152930 H\n0.379714 0.824540 0.347070 H\n0.111870 0.955649 0.804934 H\n0.611870 0.044351 0.695066 H\n0.888130 0.044351 0.195066 H\n0.388130 0.955649 0.304934 H\n0.039193 0.858997 0.761864 H\n0.539193 0.141003 0.738136 H\n0.960807 0.141003 0.238136 H\n0.460807 0.858997 0.261864 H\n0.267947 0.707912 0.786009 H\n0.767947 0.292088 0.713991 H\n0.732053 0.292088 0.213991 H\n0.232053 0.707912 0.286009 H\n0.182429 0.760326 0.703878 H\n0.682429 0.239674 0.796122 H\n0.817571 0.239674 0.296122 H\n0.317571 0.760326 0.203878 H\n0.371412 0.764495 0.710464 H\n0.871412 0.235505 0.789536 H\n0.628588 0.235505 0.289536 H\n0.128588 0.764495 0.210464 H\n0.375380 0.816703 0.855987 H\n0.875380 0.183297 0.644013 H\n0.624620 0.183297 0.144013 H\n0.124620 0.816703 0.355987 H\n0.481382 0.866376 0.780392 H\n0.981382 0.133624 0.719608 H\n0.518618 0.133624 0.219608 H\n0.018618 0.866376 0.280392 H\n0.382950 0.951613 0.823747 H\n0.882950 0.048387 0.676253 H\n0.617050 0.048387 0.176253 H\n0.117050 0.951613 0.323747 H\n0.378016 0.946195 0.673591 H\n0.878016 0.053805 0.826409 H\n0.621984 0.053805 0.326409 H\n0.121984 0.946195 0.173591 H\n0.189793 0.940302 0.660564 H\n0.689793 0.059698 0.839436 H\n0.810207 0.059698 0.339436 H\n0.310207 0.940302 0.160564 H\n0.261179 0.024065 0.713898 H\n0.761179 0.975935 0.786102 H\n0.738821 0.975935 0.286102 H\n0.238821 0.024065 0.213898 H\n0.356706 0.578396 0.663689 H\n0.856706 0.421604 0.836311 H\n0.643294 0.421604 0.336311 H\n0.143294 0.578396 0.163689 H\n0.173663 0.563403 0.687182 H\n0.673663 0.436597 0.812818 H\n0.826337 0.436597 0.312818 H\n0.326337 0.563403 0.187182 H\n0.304679 0.503825 0.747700 H\n0.804679 0.496175 0.752300 H\n0.695321 0.496175 0.252300 H\n0.195321 0.503825 0.247700 H\n0.192926 0.492390 0.556810 H\n0.692926 0.507610 0.943190 H\n0.807074 0.507610 0.443190 H\n0.307074 0.492390 0.056810 H\n0.376370 0.516393 0.569990 H\n0.876370 0.483607 0.930010 H\n0.623630 0.483607 0.430010 H\n0.123630 0.516393 0.069990 H\n0.319313 0.391387 0.562037 H\n0.819313 0.608613 0.937963 H\n0.680687 0.608613 0.437963 H\n0.180687 0.391387 0.062037 H\n0.048625 0.439356 0.673835 H\n0.548625 0.560644 0.826165 H\n0.951375 0.560644 0.326165 H\n0.451375 0.439356 0.173835 H\n0.109907 0.335807 0.635388 H\n0.609907 0.664193 0.864612 H\n0.890093 0.664193 0.364612 H\n0.390093 0.335807 0.135388 H\n0.135535 0.332715 0.727940 H\n0.635535 0.667285 0.772060 H\n0.864465 0.667285 0.272060 H\n0.364465 0.332715 0.227940 H\n0.487087 0.398030 0.677684 H\n0.987087 0.601970 0.822316 H\n0.512913 0.601970 0.322316 H\n0.012913 0.398030 0.177684 H\n0.368257 0.345295 0.748796 H\n0.868257 0.654705 0.751204 H\n0.631743 0.654705 0.251204 H\n0.131743 0.345295 0.248796 H\n0.374674 0.292310 0.670047 H\n0.874674 0.707690 0.829953 H\n0.625326 0.707690 0.329953 H\n0.125326 0.292310 0.170047 H\n0.122992 0.877421 0.796681 C\n0.622992 0.122579 0.703319 C\n0.877008 0.122579 0.203319 C\n0.377008 0.877421 0.296681 C\n0.271521 0.767218 0.738995 C\n0.771521 0.232782 0.761005 C\n0.728479 0.232782 0.261005 C\n0.228479 0.767218 0.238995 C\n0.384054 0.876616 0.809309 C\n0.884054 0.123384 0.690691 C\n0.615946 0.123384 0.190691 C\n0.115946 0.876616 0.309309 C\n0.273815 0.950936 0.697471 C\n0.773815 0.049064 0.802529 C\n0.726185 0.049064 0.302529 C\n0.226185 0.950936 0.197471 C\n0.277450 0.526822 0.692058 C\n0.777450 0.473178 0.807942 C\n0.722550 0.473178 0.307942 C\n0.222550 0.526822 0.192058 C\n0.291242 0.460335 0.581398 C\n0.791242 0.539665 0.918602 C\n0.708758 0.539665 0.418602 C\n0.208758 0.460335 0.081398 C\n0.130128 0.381142 0.675681 C\n0.630128 0.618858 0.824319 C\n0.869872 0.618858 0.324319 C\n0.369872 0.381142 0.175681 C\n0.384656 0.361519 0.691831 C\n0.884656 0.638481 0.808169 C\n0.615344 0.638481 0.308169 C\n0.115344 0.361519 0.191831 C\n0.262276 0.868130 0.760995 N\n0.762276 0.131870 0.739005 N\n0.737724 0.131870 0.239005 N\n0.237724 0.868130 0.260995 N\n0.270599 0.433373 0.659939 N\n0.770599 0.566627 0.840061 N\n0.729401 0.566627 0.340061 N\n0.229401 0.433373 0.159939 N\n0.268880 0.668774 0.430627 N\n0.768880 0.331226 0.069373 N\n0.731120 0.331226 0.569373 N\n0.231120 0.668774 0.930627 N\n",
"nsites": 172,
"nelements": 5,
"elements": [
"Rb",
"As",
"H",
"C",
"N"
],
"chemical_system": "As-C-H-N-Rb",
"density": 2.0884126763858037,
"density_atomic": 0.07003212414889665,
"volume": 2456.0157512045116,
"volume_molar": 8.599111954959715,
"formula_full": "Rb4 As28 H96 C32 N12",
"formula_reduced": "RbAs7H24C8N3",
"formula_anonymous": "AB3C7D8E24",
"energy": -855.48980693,
"energy_per_atom": -4.9737779472674415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -851.1578069300001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.4421721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.690000Z",
"spacegroup": 14
},
{
"id": "mp-684065",
"created_at": "2022-09-04T14:40:18.524010Z",
"structure_string": "Ti20 B48 O104\n1.0\n-5.649600 5.649600 11.119863\n5.649600 -5.649600 11.119863\n5.649600 5.649600 -11.119863\nTi B O\n20 48 104\ndirect\n0.758999 0.096963 0.021205 Ti\n0.846963 0.325758 0.837964 Ti\n0.174242 0.653037 0.162036 Ti\n0.903037 0.924242 0.662036 Ti\n0.762206 0.424242 0.021205 Ti\n0.487794 0.008999 0.162036 Ti\n0.258999 0.237794 0.662036 Ti\n0.491001 0.012206 0.837964 Ti\n0.250000 0.250000 0.000000 Ti\n0.262206 0.241001 0.337964 Ti\n0.075758 0.737794 0.978795 Ti\n0.987794 0.825758 0.478795 Ti\n0.403037 0.741001 0.978795 Ti\n0.500000 0.000000 0.500000 Ti\n0.346963 0.508999 0.521205 Ti\n0.000000 0.500000 0.500000 Ti\n0.991001 0.153037 0.478795 Ti\n0.575758 0.596963 0.337964 Ti\n0.674242 0.512206 0.521205 Ti\n0.750000 0.750000 0.000000 Ti\n0.285979 0.946243 0.484655 B\n0.211959 0.523279 0.820094 B\n0.364342 0.691091 0.140036 B\n0.196243 0.035979 0.984655 B\n0.775694 0.635658 0.326750 B\n0.198675 0.714021 0.660264 B\n0.885658 0.525694 0.826750 B\n0.696243 0.711588 0.160264 B\n0.051055 0.191091 0.326750 B\n0.641865 0.453185 0.679906 B\n0.461588 0.801325 0.515345 B\n0.046815 0.858135 0.320094 B\n0.053757 0.538412 0.339736 B\n0.788412 0.803757 0.839736 B\n0.108135 0.796815 0.820094 B\n0.288412 0.448675 0.984655 B\n0.608135 0.788041 0.311320 B\n0.038041 0.358135 0.811320 B\n0.538041 0.726721 0.679906 B\n0.785979 0.301325 0.339736 B\n0.141865 0.461959 0.188680 B\n0.198945 0.025694 0.640036 B\n0.711959 0.891865 0.688680 B\n0.773279 0.961959 0.320094 B\n0.961588 0.446243 0.660264 B\n0.703185 0.391865 0.179906 B\n0.808909 0.135658 0.859964 B\n0.385658 0.558909 0.359964 B\n0.698675 0.038412 0.484655 B\n0.698945 0.058909 0.173250 B\n0.273279 0.953185 0.811320 B\n0.476721 0.296815 0.688680 B\n0.974306 0.614342 0.173250 B\n0.976721 0.288041 0.179906 B\n0.964021 0.948675 0.160264 B\n0.051325 0.211588 0.015345 B\n0.474306 0.301055 0.359964 B\n0.203185 0.023279 0.311320 B\n0.551055 0.224306 0.859964 B\n0.308909 0.448945 0.673250 B\n0.864342 0.724306 0.673250 B\n0.553757 0.214021 0.515345 B\n0.546815 0.226721 0.188680 B\n0.441091 0.801055 0.826750 B\n0.275694 0.948945 0.140036 B\n0.551325 0.535979 0.839736 B\n0.941091 0.114342 0.640036 B\n0.464021 0.303757 0.015345 B\n0.587715 0.110448 0.857390 O\n0.356279 0.335480 0.674922 O\n0.393721 0.914520 0.825078 O\n0.445267 0.263900 0.211390 O\n0.666200 0.002856 0.335470 O\n0.891707 0.755535 0.817363 O\n0.211130 0.742345 0.794557 O\n0.083427 0.552212 0.794557 O\n0.980325 0.003058 0.642610 O\n0.496942 0.519675 0.357390 O\n0.269675 0.412285 0.522734 O\n0.087715 0.230325 0.477266 O\n0.089442 0.568643 0.174922 O\n0.804733 0.516123 0.318633 O\n0.166573 0.461130 0.968785 O\n0.389552 0.912285 0.142610 O\n0.538870 0.507655 0.705443 O\n0.711130 0.916573 0.468785 O\n0.052509 0.233877 0.788610 O\n0.824344 0.141707 0.636172 O\n0.925656 0.108293 0.863828 O\n0.818643 0.839442 0.674922 O\n0.483877 0.802509 0.288610 O\n0.038870 0.333427 0.031215 O\n0.666573 0.697788 0.705443 O\n0.589442 0.414520 0.520799 O\n0.244465 0.061828 0.136172 O\n0.497144 0.833800 0.664530 O\n0.013900 0.302509 0.318633 O\n0.757655 0.288870 0.205443 O\n0.766123 0.554733 0.818633 O\n0.360448 0.337715 0.357390 O\n0.858293 0.494465 0.682637 O\n0.166200 0.830730 0.663344 O\n0.080730 0.916200 0.163344 O\n0.667385 0.330730 0.664530 O\n0.425656 0.561828 0.817363 O\n0.447788 0.242345 0.531215 O\n0.085480 0.910558 0.479201 O\n0.480325 0.837715 0.977266 O\n0.856279 0.181357 0.020799 O\n0.252856 0.416200 0.835470 O\n0.358293 0.675656 0.363828 O\n0.167385 0.502856 0.336656 O\n0.405847 0.905847 0.500000 O\n0.594153 0.094153 0.500000 O\n0.662285 0.019675 0.022734 O\n0.505535 0.188172 0.363828 O\n0.947788 0.416573 0.205443 O\n0.945267 0.733877 0.181367 O\n0.889552 0.746942 0.477266 O\n0.552509 0.763900 0.818633 O\n0.769675 0.246942 0.857390 O\n0.997144 0.332615 0.663344 O\n0.164520 0.143721 0.325078 O\n0.438172 0.255535 0.863828 O\n0.992345 0.961130 0.294557 O\n0.585480 0.106279 0.174922 O\n0.996942 0.639552 0.977266 O\n0.744465 0.608293 0.182637 O\n0.582615 0.747144 0.163344 O\n0.583427 0.788870 0.531215 O\n0.938172 0.074344 0.182637 O\n0.082615 0.919270 0.835470 O\n0.752856 0.917385 0.836656 O\n0.083800 0.247144 0.164530 O\n0.492345 0.197788 0.031215 O\n0.802212 0.833427 0.294557 O\n0.513900 0.195267 0.711390 O\n0.257655 0.052212 0.468785 O\n0.266123 0.447491 0.211390 O\n0.005535 0.641707 0.317363 O\n0.983877 0.695267 0.681367 O\n0.304733 0.986100 0.288610 O\n0.344153 0.344153 0.000000 O\n0.893721 0.068643 0.479201 O\n0.391707 0.574344 0.136172 O\n0.580730 0.417385 0.164530 O\n0.302212 0.007655 0.968785 O\n0.860448 0.503058 0.022734 O\n0.236100 0.054733 0.788610 O\n0.655847 0.655847 0.000000 O\n0.253058 0.730325 0.142610 O\n0.669270 0.333800 0.336656 O\n0.697491 0.016123 0.711390 O\n0.736100 0.947491 0.181367 O\n0.753058 0.610448 0.522734 O\n0.844153 0.844153 0.000000 O\n0.169270 0.832615 0.335470 O\n0.583800 0.419270 0.836656 O\n0.162285 0.139552 0.642610 O\n0.811828 0.175656 0.317363 O\n0.664520 0.339442 0.020799 O\n0.431357 0.606279 0.520799 O\n0.931357 0.410558 0.825078 O\n0.905847 0.405847 0.500000 O\n0.311828 0.994465 0.636172 O\n0.094153 0.594153 0.500000 O\n0.660558 0.681357 0.325078 O\n0.160558 0.835480 0.979201 O\n0.197491 0.486100 0.681367 O\n0.318643 0.643721 0.979201 O\n0.155847 0.155847 0.000000 O\n0.324344 0.688172 0.682637 O\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ti",
"B",
"O"
],
"chemical_system": "B-O-Ti",
"density": 3.672927473986894,
"density_atomic": 0.12115284541398912,
"volume": 1419.6942664636726,
"volume_molar": 4.970696923726269,
"formula_full": "Ti20 B48 O104",
"formula_reduced": "Ti5(B6O13)2",
"formula_anonymous": "A5B12C26",
"energy": -1499.19536635,
"energy_per_atom": -8.71625212994186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1427.74736635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1841155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.785000Z",
"spacegroup": 142
},
{
"id": "mp-1196075",
"created_at": "2022-09-04T14:39:45.855002Z",
"structure_string": "Si20 H114 C38\n1.0\n10.376619 0.000000 0.000000\n-5.073701 13.293831 0.000000\n-2.644989 -5.787709 14.672013\nSi H C\n20 114 38\ndirect\n0.621188 0.395132 0.699362 Si\n0.378812 0.604868 0.300638 Si\n0.877345 0.492413 0.729539 Si\n0.122655 0.507587 0.270461 Si\n0.952638 0.667722 0.721761 Si\n0.047362 0.332278 0.278239 Si\n0.883951 0.780474 0.824441 Si\n0.116049 0.219526 0.175559 Si\n0.637715 0.690180 0.807748 Si\n0.362285 0.309820 0.192252 Si\n0.566105 0.514019 0.813596 Si\n0.433895 0.485981 0.186404 Si\n0.527168 0.199858 0.674361 Si\n0.472832 0.800142 0.325639 Si\n0.504477 0.090321 0.517902 Si\n0.495523 0.909679 0.482098 Si\n0.665311 0.171749 0.792749 Si\n0.334689 0.828251 0.207251 Si\n0.285819 0.144395 0.687225 Si\n0.714181 0.855605 0.312775 Si\n0.562801 0.362277 0.531006 H\n0.437199 0.637723 0.468994 H\n0.414579 0.366107 0.571879 H\n0.585421 0.633893 0.428121 H\n0.566756 0.488107 0.593801 H\n0.433244 0.511893 0.406199 H\n0.940169 0.342637 0.653719 H\n0.059831 0.657363 0.346281 H\n0.900734 0.402285 0.574569 H\n0.099266 0.597715 0.425431 H\n0.068556 0.469454 0.661731 H\n0.931444 0.530546 0.338269 H\n0.100068 0.552840 0.856625 H\n0.899932 0.447160 0.143375 H\n0.958719 0.562381 0.902505 H\n0.041281 0.437619 0.097495 H\n0.961750 0.434863 0.855513 H\n0.038250 0.565137 0.144487 H\n0.916073 0.606630 0.553580 H\n0.083927 0.393370 0.446420 H\n0.767332 0.631346 0.577408 H\n0.232668 0.368654 0.422592 H\n0.934468 0.741231 0.597065 H\n0.065532 0.258769 0.402935 H\n0.199917 0.813198 0.755208 H\n0.800083 0.186802 0.244792 H\n0.211498 0.729640 0.817609 H\n0.788502 0.270360 0.182391 H\n0.192176 0.684372 0.698772 H\n0.807824 0.315628 0.301228 H\n0.956981 0.868415 0.994219 H\n0.043019 0.131585 0.005781 H\n0.986471 0.749460 0.964353 H\n0.013529 0.250540 0.035647 H\n0.109073 0.868984 0.956138 H\n0.890927 0.131016 0.043862 H\n0.036210 0.957671 0.817015 H\n0.963790 0.042329 0.182985 H\n0.864668 0.899259 0.734244 H\n0.135332 0.100741 0.265756 H\n0.882856 0.961307 0.851210 H\n0.117144 0.038693 0.148790 H\n0.471879 0.734693 0.893496 H\n0.528121 0.265307 0.106504 H\n0.642034 0.775773 0.972278 H\n0.357966 0.224227 0.027722 H\n0.620386 0.853753 0.906090 H\n0.379614 0.146247 0.093910 H\n0.526857 0.766291 0.708730 H\n0.473143 0.233709 0.291270 H\n0.571044 0.666942 0.641050 H\n0.428956 0.333058 0.358950 H\n0.414547 0.627150 0.678265 H\n0.585453 0.372850 0.321735 H\n0.352154 0.530462 0.854830 H\n0.647846 0.469538 0.145170 H\n0.305056 0.466930 0.734832 H\n0.694944 0.533070 0.265168 H\n0.314921 0.392136 0.806114 H\n0.685079 0.607864 0.193886 H\n0.597518 0.458577 0.948614 H\n0.402482 0.541423 0.051386 H\n0.767314 0.549560 0.948941 H\n0.232686 0.450440 0.051059 H\n0.642828 0.598977 0.984225 H\n0.357172 0.401023 0.015775 H\n0.321885 0.040558 0.370479 H\n0.678115 0.959442 0.629521 H\n0.234712 0.031090 0.456522 H\n0.765288 0.968910 0.543478 H\n0.336980 0.159766 0.453192 H\n0.663020 0.840234 0.546808 H\n0.662663 0.250636 0.489932 H\n0.337337 0.749364 0.510068 H\n0.761801 0.177091 0.514099 H\n0.238199 0.822909 0.485901 H\n0.634392 0.127809 0.405477 H\n0.365608 0.872191 0.594523 H\n0.470461 0.024114 0.816470 H\n0.529539 0.975886 0.183530 H\n0.545187 0.967252 0.734350 H\n0.454813 0.032748 0.265650 H\n0.642733 0.025653 0.851965 H\n0.357267 0.974347 0.148035 H\n0.904152 0.168893 0.833247 H\n0.095848 0.831107 0.166753 H\n0.840114 0.130168 0.713042 H\n0.159886 0.869832 0.286958 H\n0.914686 0.268628 0.784760 H\n0.085314 0.731372 0.215240 H\n0.763350 0.354614 0.916725 H\n0.236650 0.645386 0.083275 H\n0.600256 0.264728 0.926524 H\n0.399744 0.735272 0.073476 H\n0.763970 0.253090 0.960726 H\n0.236030 0.746910 0.039274 H\n0.184763 0.184184 0.817293 H\n0.815237 0.815816 0.182707 H\n0.319126 0.138835 0.844785 H\n0.680874 0.861165 0.155215 H\n0.370907 0.273920 0.850750 H\n0.629093 0.726080 0.149250 H\n0.234716 0.285295 0.638205 H\n0.765284 0.714705 0.361795 H\n0.143783 0.155885 0.549984 H\n0.856217 0.844115 0.450016 H\n0.077495 0.186683 0.644757 H\n0.922505 0.813317 0.355243 H\n0.156761 0.956735 0.566621 H\n0.843239 0.043265 0.433379 H\n0.216999 0.950712 0.674889 H\n0.783001 0.049288 0.325111 H\n0.064793 0.978930 0.648975 H\n0.935207 0.021070 0.351025 H\n0.532791 0.403678 0.588316 C\n0.467209 0.596322 0.411684 C\n0.952611 0.419372 0.646118 C\n0.047389 0.580628 0.353882 C\n0.983610 0.512499 0.847157 C\n0.016390 0.487501 0.152843 C\n0.885269 0.660973 0.601239 C\n0.114731 0.339027 0.398761 C\n0.158404 0.729215 0.751936 C\n0.841596 0.270785 0.248064 C\n0.994492 0.819904 0.946270 C\n0.005508 0.180096 0.053730 C\n0.919776 0.911652 0.803875 C\n0.080224 0.088348 0.196125 C\n0.589152 0.770916 0.904711 C\n0.410848 0.229084 0.095289 C\n0.527274 0.686789 0.698375 C\n0.472726 0.313211 0.301625 C\n0.365193 0.470980 0.800027 C\n0.634807 0.529020 0.199973 C\n0.652135 0.531940 0.935032 C\n0.347865 0.468060 0.064968 C\n0.332595 0.078939 0.442711 C\n0.667405 0.921061 0.557289 C\n0.656176 0.169317 0.478843 C\n0.343824 0.830683 0.521157 C\n0.570748 0.033775 0.798420 C\n0.429252 0.966225 0.201580 C\n0.848179 0.186285 0.778927 C\n0.151821 0.813715 0.221073 C\n0.701039 0.271030 0.909953 C\n0.298961 0.728970 0.090047 C\n0.291476 0.190143 0.811777 C\n0.708524 0.809857 0.188223 C\n0.176489 0.198874 0.624092 C\n0.823511 0.801126 0.375908 C\n0.172138 0.993171 0.639781 C\n0.827862 0.006829 0.360219 C\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9295903798215616,
"density_atomic": 0.08498312939358257,
"volume": 2023.9311170034227,
"volume_molar": 7.086277950662001,
"formula_full": "Si20 H114 C38",
"formula_reduced": "Si10(H3C)19",
"formula_anonymous": "A10B19C57",
"energy": -876.44021058,
"energy_per_atom": -5.095582619651163,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -876.44021058,
"band_gap": 3.123,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.459000Z",
"spacegroup": 2
},
{
"id": "mp-1208787",
"created_at": "2022-09-04T14:44:06.659883Z",
"structure_string": "Ti6 C140 Cl26\n1.0\n10.365653 -0.004700 0.163273\n2.536484 13.752245 0.925974\n-0.011381 0.016691 16.904443\nTi C Cl\n6 140 26\ndirect\n0.071832 0.770939 0.131318 Ti\n0.928168 0.229061 0.868682 Ti\n0.073657 0.784572 0.363122 Ti\n0.926343 0.215428 0.636878 Ti\n0.188724 0.343141 0.736919 Ti\n0.811276 0.656859 0.263082 Ti\n0.264366 0.053596 0.139269 C\n0.735634 0.946404 0.860731 C\n0.401232 0.217835 0.494611 C\n0.598768 0.782165 0.505389 C\n0.148623 0.217657 0.095519 C\n0.851377 0.782343 0.904481 C\n0.470166 0.187281 0.009859 C\n0.529834 0.812719 0.990141 C\n0.175486 0.436931 0.197579 C\n0.824514 0.563069 0.802421 C\n0.779682 0.197225 0.206292 C\n0.220318 0.802775 0.793708 C\n0.588574 0.285508 0.465071 C\n0.411426 0.714492 0.534929 C\n0.741887 0.303619 0.203549 C\n0.258113 0.696381 0.796451 C\n0.522872 0.464436 0.221819 C\n0.477128 0.535564 0.778181 C\n0.695845 0.048924 0.375861 C\n0.304155 0.951076 0.624139 C\n0.563133 0.431608 0.145739 C\n0.436867 0.568392 0.854261 C\n0.115193 0.157320 0.225691 C\n0.884807 0.842680 0.774309 C\n0.488634 0.015389 0.112036 C\n0.511366 0.984611 0.887964 C\n0.591580 0.141847 0.041522 C\n0.408420 0.858153 0.958478 C\n0.739207 0.295514 0.351668 C\n0.260793 0.704486 0.648332 C\n0.717199 0.135108 0.413457 C\n0.282801 0.864892 0.586543 C\n0.099625 0.298990 0.142918 C\n0.900375 0.701010 0.857082 C\n0.372350 0.389047 0.442002 C\n0.627650 0.610953 0.557998 C\n0.243464 0.380778 0.412324 C\n0.756536 0.619222 0.587677 C\n0.096744 0.314589 0.289817 C\n0.903256 0.685411 0.710183 C\n0.624100 0.179512 0.467461 C\n0.375900 0.820488 0.532539 C\n0.363008 0.061840 0.078902 C\n0.636992 0.938160 0.921098 C\n0.532135 0.021607 0.807864 C\n0.467865 0.978393 0.192135 C\n0.245297 0.394741 0.069775 C\n0.754703 0.605259 0.930225 C\n0.126479 0.258910 0.362838 C\n0.873521 0.741090 0.637162 C\n0.585420 0.008524 0.393808 C\n0.414580 0.991476 0.606192 C\n0.293535 0.316504 0.024128 C\n0.706465 0.683496 0.975872 C\n0.679936 0.199427 0.072136 C\n0.320064 0.800573 0.927864 C\n0.484640 0.022626 0.668300 C\n0.515360 0.977374 0.331700 C\n0.790720 0.144755 0.281680 C\n0.209280 0.855245 0.718320 C\n0.196392 0.293563 0.425260 C\n0.803608 0.706437 0.574740 C\n0.147232 0.385596 0.130387 C\n0.852768 0.614404 0.869613 C\n0.623795 0.998539 0.651471 C\n0.376205 0.001461 0.348529 C\n0.358784 0.047667 0.421212 C\n0.641216 0.952333 0.578788 C\n0.163246 0.154767 0.365385 C\n0.836754 0.845233 0.634615 C\n0.291623 0.477580 0.179140 C\n0.708377 0.522420 0.820860 C\n0.610147 0.429546 0.285371 C\n0.389853 0.570454 0.714629 C\n0.222853 0.434995 0.337224 C\n0.777147 0.565005 0.662776 C\n0.509051 0.140167 0.486316 C\n0.490949 0.859833 0.513684 C\n0.159195 0.130159 0.147422 C\n0.840805 0.869841 0.852578 C\n0.644780 0.342137 0.408542 C\n0.355220 0.657863 0.591458 C\n0.644378 0.300423 0.069544 C\n0.355622 0.699577 0.930456 C\n0.744370 0.147238 0.141658 C\n0.255630 0.852762 0.858342 C\n0.469314 0.428523 0.084457 C\n0.530686 0.571477 0.915543 C\n0.681425 0.015761 0.232824 C\n0.318575 0.984239 0.767176 C\n0.741828 0.055353 0.294783 C\n0.258172 0.944647 0.705217 C\n0.436667 0.024893 0.748180 C\n0.563333 0.975107 0.251820 C\n0.147296 0.405561 0.276366 C\n0.852704 0.594439 0.723634 C\n0.564870 0.424961 0.366504 C\n0.435130 0.575039 0.633496 C\n0.170953 0.103545 0.295127 C\n0.829047 0.896455 0.704873 C\n0.774954 0.194141 0.354658 C\n0.225046 0.805859 0.645342 C\n0.519323 0.347716 0.036268 C\n0.480677 0.652284 0.963732 C\n0.449363 0.309518 0.482203 C\n0.550637 0.690482 0.517797 C\n0.334946 0.451331 0.100995 C\n0.665054 0.548669 0.899005 C\n0.338673 0.476547 0.318679 C\n0.661327 0.523453 0.681321 C\n0.078586 0.261640 0.223036 C\n0.921414 0.738360 0.776964 C\n0.695775 0.057499 0.154817 C\n0.304225 0.942501 0.845183 C\n0.671762 0.352301 0.136724 C\n0.328238 0.647699 0.863276 C\n0.381801 0.488568 0.239125 C\n0.618199 0.511432 0.760875 C\n0.430616 0.448326 0.383048 C\n0.569384 0.551674 0.616952 C\n0.491586 0.041080 0.462006 C\n0.508414 0.958920 0.537994 C\n0.275736 0.211060 0.467144 C\n0.724264 0.788940 0.532856 C\n0.353489 0.146470 0.028801 C\n0.646511 0.853530 0.971199 C\n0.244476 0.225975 0.037476 C\n0.755524 0.774025 0.962524 C\n0.718410 0.349791 0.276547 C\n0.281590 0.650209 0.723453 C\n0.255564 0.124648 0.429488 C\n0.744436 0.875352 0.570512 C\n0.600938 0.054566 0.093685 C\n0.399062 0.945434 0.906315 C\n0.433195 0.292549 0.006934 C\n0.566805 0.707451 0.993066 C\n0.671373 0.997636 0.790962 C\n0.328627 0.002364 0.209038 C\n0.281727 0.023821 0.286141 C\n0.718273 0.976179 0.713859 C\n0.036826 0.915371 0.432829 Cl\n0.963174 0.084629 0.567171 Cl\n0.154447 0.448573 0.630622 Cl\n0.845553 0.551427 0.369378 Cl\n0.160492 0.454652 0.826804 Cl\n0.839508 0.545348 0.173196 Cl\n0.290636 0.764944 0.347356 Cl\n0.709364 0.235056 0.652644 Cl\n0.045339 0.889907 0.237227 Cl\n0.954661 0.110093 0.762773 Cl\n0.064914 0.658050 0.258933 Cl\n0.935086 0.341950 0.741067 Cl\n0.404547 0.302174 0.735225 Cl\n0.595453 0.697826 0.264775 Cl\n0.036129 0.891850 0.039689 Cl\n0.963871 0.108150 0.960311 Cl\n0.081025 0.666312 0.459181 Cl\n0.918975 0.333688 0.540819 Cl\n0.171728 0.216987 0.845459 Cl\n0.828272 0.783013 0.154541 Cl\n0.069268 0.646757 0.055651 Cl\n0.930732 0.353243 0.944349 Cl\n0.289178 0.750186 0.142798 Cl\n0.710822 0.249814 0.857202 Cl\n0.167794 0.208586 0.650614 Cl\n0.832206 0.791414 0.349386 Cl\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ti",
"C",
"Cl"
],
"chemical_system": "C-Cl-Ti",
"density": 1.9917477085735578,
"density_atomic": 0.0713746525985041,
"volume": 2409.8190847601386,
"volume_molar": 8.437366124744143,
"formula_full": "Ti6 C140 Cl26",
"formula_reduced": "Ti3C70Cl13",
"formula_anonymous": "A3B13C70",
"energy": -1401.7396379399995,
"energy_per_atom": -8.149649057790695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1385.77563794,
"band_gap": 0.6283999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.503000Z",
"spacegroup": 2
},
{
"id": "mp-729152",
"created_at": "2022-09-04T14:40:12.368946Z",
"structure_string": "Si2 Mo24 H48 C12 N6 O80\n1.0\n9.785394 -8.349957 0.000000\n9.785394 8.349957 0.000000\n2.660307 0.000000 12.585646\nSi Mo H C N O\n2 24 48 12 6 80\ndirect\n0.765116 0.765116 0.765116 Si\n0.234884 0.234884 0.234884 Si\n0.746199 0.950787 0.950787 Mo\n0.950787 0.950787 0.746199 Mo\n0.950787 0.746199 0.950787 Mo\n0.253801 0.049213 0.049213 Mo\n0.049213 0.049213 0.253801 Mo\n0.049213 0.253801 0.049213 Mo\n0.550191 0.980575 0.755693 Mo\n0.980575 0.755693 0.550191 Mo\n0.755693 0.550191 0.980575 Mo\n0.980575 0.550191 0.755693 Mo\n0.550191 0.755693 0.980575 Mo\n0.755693 0.980575 0.550191 Mo\n0.449809 0.019425 0.244307 Mo\n0.019425 0.244307 0.449809 Mo\n0.244307 0.449809 0.019425 Mo\n0.019425 0.449809 0.244307 Mo\n0.449809 0.244307 0.019425 Mo\n0.244307 0.019425 0.449809 Mo\n0.579231 0.803960 0.579231 Mo\n0.803960 0.579231 0.579231 Mo\n0.579231 0.579231 0.803960 Mo\n0.420769 0.196040 0.420769 Mo\n0.196040 0.420769 0.420769 Mo\n0.420769 0.420769 0.196040 Mo\n0.691060 0.170438 0.790391 H\n0.170438 0.790391 0.691060 H\n0.790391 0.691060 0.170438 H\n0.170438 0.691060 0.790391 H\n0.691060 0.790391 0.170438 H\n0.790391 0.170438 0.691060 H\n0.308940 0.829562 0.209609 H\n0.829562 0.209609 0.308940 H\n0.209609 0.308940 0.829562 H\n0.829562 0.308940 0.209609 H\n0.308940 0.209609 0.829562 H\n0.209609 0.829562 0.308940 H\n0.626948 0.243915 0.626948 H\n0.243915 0.626948 0.626948 H\n0.626948 0.626948 0.243915 H\n0.373052 0.756085 0.373052 H\n0.756085 0.373052 0.373052 H\n0.373052 0.373052 0.756085 H\n0.716192 0.342096 0.608412 H\n0.342096 0.608412 0.716192 H\n0.608412 0.716192 0.342096 H\n0.342096 0.716192 0.608412 H\n0.716192 0.608412 0.342096 H\n0.608412 0.342096 0.716192 H\n0.283808 0.657904 0.391588 H\n0.657904 0.391588 0.283808 H\n0.391588 0.283808 0.657904 H\n0.657904 0.283808 0.391588 H\n0.283808 0.391588 0.657904 H\n0.391588 0.657904 0.283808 H\n0.846123 0.212724 0.846123 H\n0.212724 0.846123 0.846123 H\n0.846123 0.846123 0.212724 H\n0.153877 0.787276 0.153877 H\n0.787276 0.153877 0.153877 H\n0.153877 0.153877 0.787276 H\n0.741231 0.323031 0.849047 H\n0.323031 0.849047 0.741231 H\n0.849047 0.741231 0.323031 H\n0.323031 0.741231 0.849047 H\n0.741231 0.849047 0.323031 H\n0.849047 0.323031 0.741231 H\n0.258769 0.676969 0.150953 H\n0.676969 0.150953 0.258769 H\n0.150953 0.258769 0.676969 H\n0.676969 0.258769 0.150953 H\n0.258769 0.150953 0.676969 H\n0.150953 0.676969 0.258769 H\n0.666875 0.292520 0.666875 C\n0.292520 0.666875 0.666875 C\n0.666875 0.666875 0.292520 C\n0.333125 0.707480 0.333125 C\n0.707480 0.333125 0.333125 C\n0.333125 0.333125 0.707480 C\n0.797900 0.273749 0.797900 C\n0.273749 0.797900 0.797900 C\n0.797900 0.797900 0.273749 C\n0.202100 0.726251 0.202100 C\n0.726251 0.202100 0.202100 C\n0.202100 0.202100 0.726251 C\n0.737152 0.219370 0.737152 N\n0.219370 0.737152 0.737152 N\n0.737152 0.737152 0.219370 N\n0.262848 0.780630 0.262848 N\n0.780630 0.262848 0.262848 N\n0.262848 0.262848 0.780630 N\n0.829376 0.829376 0.829376 O\n0.170624 0.170624 0.170624 O\n0.690127 0.850979 0.690127 O\n0.850979 0.690127 0.690127 O\n0.690127 0.690127 0.850979 O\n0.309873 0.149021 0.309873 O\n0.149021 0.309873 0.309873 O\n0.309873 0.309873 0.149021 O\n0.708628 0.039966 0.039966 O\n0.039966 0.039966 0.708628 O\n0.039966 0.708628 0.039966 O\n0.291372 0.960034 0.960034 O\n0.960034 0.960034 0.291372 O\n0.960034 0.291372 0.960034 O\n0.857638 0.020068 0.857638 O\n0.020068 0.857638 0.857638 O\n0.857638 0.857638 0.020068 O\n0.142362 0.979932 0.142362 O\n0.979932 0.142362 0.142362 O\n0.142362 0.142362 0.979932 O\n0.651436 0.003372 0.845117 O\n0.003372 0.845117 0.651436 O\n0.845117 0.651436 0.003372 O\n0.003372 0.651436 0.845117 O\n0.651436 0.845117 0.003372 O\n0.845117 0.003372 0.651436 O\n0.348564 0.996628 0.154883 O\n0.996628 0.154883 0.348564 O\n0.154883 0.348564 0.996628 O\n0.996628 0.348564 0.154883 O\n0.348564 0.154883 0.996628 O\n0.154883 0.996628 0.348564 O\n0.516066 0.866068 0.866068 O\n0.866068 0.866068 0.516066 O\n0.866068 0.516066 0.866068 O\n0.483934 0.133932 0.133932 O\n0.133932 0.133932 0.483934 O\n0.133932 0.483934 0.133932 O\n0.448622 0.081423 0.780310 O\n0.081423 0.780310 0.448622 O\n0.780310 0.448622 0.081423 O\n0.081423 0.448622 0.780310 O\n0.448622 0.780310 0.081423 O\n0.780310 0.081423 0.448622 O\n0.551378 0.918577 0.219690 O\n0.918577 0.219690 0.551378 O\n0.219690 0.551378 0.918577 O\n0.918577 0.551378 0.219690 O\n0.551378 0.219690 0.918577 O\n0.219690 0.918577 0.551378 O\n0.635547 0.053239 0.635547 O\n0.053239 0.635547 0.635547 O\n0.635547 0.635547 0.053239 O\n0.364453 0.946761 0.364453 O\n0.946761 0.364453 0.364453 O\n0.364453 0.364453 0.946761 O\n0.493263 0.914691 0.655116 O\n0.914691 0.655116 0.493263 O\n0.655116 0.493263 0.914691 O\n0.914691 0.493263 0.655116 O\n0.493263 0.655116 0.914691 O\n0.655116 0.914691 0.493263 O\n0.506737 0.085309 0.344884 O\n0.085309 0.344884 0.506737 O\n0.344884 0.506737 0.085309 O\n0.085309 0.506737 0.344884 O\n0.506737 0.344884 0.085309 O\n0.344884 0.085309 0.506737 O\n0.542444 0.699540 0.699540 O\n0.699540 0.699540 0.542444 O\n0.699540 0.542444 0.699540 O\n0.457556 0.300460 0.300460 O\n0.300460 0.300460 0.457556 O\n0.300460 0.457556 0.300460 O\n0.494466 0.786599 0.494466 O\n0.786599 0.494466 0.494466 O\n0.494466 0.494466 0.786599 O\n0.505534 0.213401 0.505534 O\n0.213401 0.505534 0.505534 O\n0.505534 0.505534 0.213401 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Si",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-Si",
"density": 3.161102770463274,
"density_atomic": 0.08362967005718948,
"volume": 2056.6863396971335,
"volume_molar": 7.200961998154251,
"formula_full": "Si2 Mo24 H48 C12 N6 O80",
"formula_reduced": "SiMo12H24C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1220.40496328,
"energy_per_atom": -7.095377693488372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1088.59696328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0236658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.081000Z",
"spacegroup": 166
},
{
"id": "mp-704853",
"created_at": "2022-09-04T14:44:18.190063Z",
"structure_string": "Cr4 Fe16 P8 C72 O72\n1.0\n9.387316 0.182602 0.000000\n-4.135107 13.861266 0.000000\n0.000000 0.000000 23.009137\nCr Fe P C O\n4 16 8 72 72\ndirect\n0.686189 0.765664 0.524366 Cr\n0.813811 0.734336 0.024366 Cr\n0.186189 0.265664 0.975634 Cr\n0.313811 0.234336 0.475634 Cr\n0.631187 0.886700 0.358571 Fe\n0.856772 0.299166 0.102971 Fe\n0.459062 0.299273 0.657277 Fe\n0.040938 0.200727 0.157277 Fe\n0.959062 0.799273 0.842723 Fe\n0.540938 0.700727 0.342723 Fe\n0.145935 0.651108 0.718066 Fe\n0.131187 0.386700 0.141429 Fe\n0.868813 0.613300 0.858571 Fe\n0.368813 0.113300 0.641429 Fe\n0.643228 0.200834 0.602971 Fe\n0.354065 0.848892 0.218066 Fe\n0.356772 0.799166 0.397029 Fe\n0.854065 0.348892 0.281934 Fe\n0.143228 0.700834 0.897029 Fe\n0.645935 0.151108 0.781934 Fe\n0.951034 0.324746 0.197599 P\n0.048966 0.675254 0.802401 P\n0.066289 0.273938 0.070709 P\n0.548966 0.175254 0.697599 P\n0.566289 0.773938 0.429291 P\n0.451034 0.824746 0.302401 P\n0.933711 0.726062 0.929291 P\n0.433711 0.226062 0.570709 P\n0.183106 0.761515 0.238737 C\n0.815433 0.864479 0.994420 C\n0.785278 0.630783 0.946270 C\n0.769693 0.777049 0.100279 C\n0.897255 0.794528 0.502393 C\n0.226518 0.856031 0.366126 C\n0.396945 0.995890 0.644417 C\n0.448593 0.585443 0.371646 C\n0.322433 0.444223 0.065684 C\n0.214722 0.369217 0.053730 C\n0.250368 0.566299 0.706153 C\n0.486103 0.339518 0.731673 C\n0.281955 0.809875 0.915661 C\n0.896945 0.495890 0.855583 C\n0.781955 0.309875 0.584339 C\n0.230307 0.222950 0.899721 C\n0.714722 0.869217 0.446270 C\n0.750368 0.066299 0.793847 C\n0.684567 0.635521 0.494420 C\n0.249632 0.933701 0.206153 C\n0.816894 0.238485 0.761263 C\n0.720658 0.597024 0.807093 C\n0.730307 0.722951 0.600279 C\n0.220658 0.097024 0.692907 C\n0.603055 0.004110 0.355583 C\n0.718045 0.190125 0.084339 C\n0.013897 0.160482 0.231673 C\n0.476679 0.709262 0.545589 C\n0.397255 0.294528 0.997607 C\n0.677567 0.555777 0.934316 C\n0.230096 0.198352 0.151962 C\n0.976679 0.209262 0.954411 C\n0.779342 0.902976 0.307093 C\n0.773482 0.143969 0.633874 C\n0.273482 0.643969 0.866126 C\n0.602745 0.705472 0.002393 C\n0.023321 0.790738 0.045589 C\n0.377085 0.781691 0.154935 C\n0.285278 0.130783 0.553730 C\n0.177567 0.055777 0.565684 C\n0.315433 0.364479 0.505580 C\n0.269693 0.277050 0.399721 C\n0.769904 0.801648 0.848038 C\n0.103055 0.504110 0.144417 C\n0.683106 0.261515 0.261263 C\n0.134521 0.635457 0.963990 C\n0.513897 0.660482 0.268327 C\n0.986103 0.839518 0.768327 C\n0.622915 0.218309 0.845065 C\n0.122915 0.718309 0.654935 C\n0.634521 0.135457 0.536010 C\n0.269904 0.301648 0.651962 C\n0.551407 0.414557 0.628354 C\n0.877085 0.281691 0.345065 C\n0.051407 0.914557 0.871646 C\n0.865479 0.364543 0.036010 C\n0.475918 0.057681 0.794380 C\n0.975918 0.557681 0.705620 C\n0.218045 0.690125 0.415661 C\n0.726518 0.356031 0.133874 C\n0.948593 0.085443 0.128354 C\n0.730096 0.698352 0.348038 C\n0.822433 0.944223 0.434316 C\n0.316894 0.738485 0.738737 C\n0.365479 0.864543 0.463990 C\n0.524082 0.942319 0.205620 C\n0.102745 0.205472 0.497607 C\n0.279342 0.402976 0.192907 C\n0.184567 0.135521 0.005580 C\n0.523321 0.290738 0.454411 C\n0.024082 0.442319 0.294380 C\n0.749632 0.433701 0.293847 C\n0.926346 0.424043 0.847795 O\n0.243087 0.302125 0.354546 O\n0.868880 0.496710 0.698465 O\n0.361753 0.606262 0.851678 O\n0.307721 0.118648 0.446924 O\n0.484004 0.695116 0.985946 O\n0.627108 0.121810 0.071652 O\n0.573145 0.488478 0.929244 O\n0.857872 0.167804 0.941928 O\n0.686257 0.559755 0.479290 O\n0.071739 0.709081 0.251987 O\n0.860809 0.908680 0.268585 O\n0.926855 0.011522 0.429244 O\n0.426346 0.924043 0.652205 O\n0.426855 0.511522 0.070756 O\n0.320559 0.512900 0.696641 O\n0.984004 0.195116 0.514054 O\n0.368880 0.996710 0.801535 O\n0.139191 0.091320 0.731415 O\n0.179441 0.987100 0.196641 O\n0.138247 0.893738 0.351678 O\n0.389727 0.512429 0.392430 O\n0.131120 0.503290 0.301535 O\n0.861753 0.106262 0.648322 O\n0.186257 0.059755 0.020710 O\n0.631120 0.003290 0.198465 O\n0.110273 0.987571 0.892430 O\n0.127108 0.621810 0.428348 O\n0.192278 0.381352 0.946924 O\n0.571739 0.209081 0.248013 O\n0.743087 0.802125 0.145454 O\n0.756913 0.697875 0.645454 O\n0.679441 0.487100 0.303359 O\n0.573654 0.075957 0.347795 O\n0.872892 0.378190 0.571652 O\n0.994889 0.870057 0.721694 O\n0.813743 0.940245 0.979290 O\n0.515996 0.304884 0.014054 O\n0.313743 0.440245 0.520710 O\n0.357872 0.667804 0.558072 O\n0.372892 0.878190 0.928348 O\n0.370319 0.901948 0.508602 O\n0.351017 0.195306 0.145085 O\n0.692279 0.881352 0.553076 O\n0.428261 0.790919 0.751987 O\n0.648983 0.804694 0.854915 O\n0.889727 0.012429 0.107570 O\n0.494889 0.370057 0.778306 O\n0.073145 0.988478 0.570756 O\n0.870319 0.401948 0.991398 O\n0.928261 0.290919 0.748013 O\n0.142128 0.832196 0.058072 O\n0.256913 0.197875 0.854546 O\n0.110358 0.760742 0.613252 O\n0.610273 0.487571 0.607570 O\n0.639191 0.591320 0.768585 O\n0.629681 0.098052 0.491398 O\n0.851017 0.695306 0.354915 O\n0.360809 0.408680 0.231415 O\n0.005111 0.129943 0.278306 O\n0.889642 0.239258 0.386748 O\n0.148983 0.304694 0.645085 O\n0.129681 0.598052 0.008602 O\n0.807721 0.618648 0.053076 O\n0.610358 0.260742 0.886748 O\n0.073654 0.575957 0.152205 O\n0.389642 0.739258 0.113252 O\n0.505111 0.629943 0.221694 O\n0.638247 0.393738 0.148322 O\n0.015996 0.804884 0.485946 O\n0.642128 0.332196 0.441928 O\n0.820559 0.012900 0.803359 O\n",
"nsites": 172,
"nelements": 5,
"elements": [
"Cr",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Fe-O-P",
"density": 1.8561302265137558,
"density_atomic": 0.05711772243588443,
"volume": 3011.324553304323,
"volume_molar": 10.543383915141138,
"formula_full": "Cr4 Fe16 P8 C72 O72",
"formula_reduced": "CrFe4P2(CO)18",
"formula_anonymous": "AB2C4D18E18",
"energy": -1320.471004,
"energy_per_atom": -7.677157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1226.915004,
"band_gap": 0.6632,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9762675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.496000Z",
"spacegroup": 14
},
{
"id": "mp-685698",
"created_at": "2022-09-04T14:43:47.988224Z",
"structure_string": "Re32 Pb32 O108\n1.0\n6.483094 -0.000015 3.743017\n2.161012 6.112275 3.743026\n0.011335 0.008101 59.868646\nRe Pb O\n32 32 108\ndirect\n0.500628 0.500606 0.999765 Re\n0.500253 0.500224 0.062459 Re\n0.499723 0.499725 0.125101 Re\n0.499487 0.000098 0.187616 Re\n0.500224 0.999876 0.062459 Re\n0.999855 0.500215 0.062461 Re\n0.499475 0.499468 0.187618 Re\n0.500231 -0.000098 0.312456 Re\n0.500076 0.500032 0.249982 Re\n0.000102 0.499476 0.187619 Re\n0.500211 0.500229 0.312457 Re\n0.500000 0.500027 0.374994 Re\n-0.000094 0.500225 0.312455 Re\n0.498448 0.498433 0.437989 Re\n0.498452 0.999208 0.437989 Re\n0.499776 -0.000540 0.562622 Re\n0.499380 0.499369 0.500231 Re\n0.999191 0.498452 0.437990 Re\n0.499785 0.499778 0.562622 Re\n0.500058 0.500057 0.624981 Re\n-0.000544 0.499778 0.562622 Re\n0.500097 0.500107 0.687494 Re\n0.499887 -0.000055 0.812532 Re\n0.499836 0.499872 0.750052 Re\n0.500098 -0.000143 0.687491 Re\n-0.000140 0.500095 0.687493 Re\n0.499893 0.499913 0.812530 Re\n0.500382 0.500353 0.874861 Re\n0.501436 0.000848 0.937036 Re\n-0.000042 0.499897 0.812531 Re\n0.501410 0.501419 0.937041 Re\n0.000843 0.501427 0.937040 Re\n0.001097 0.001115 0.000305 Pb\n0.001112 0.495363 0.000303 Pb\n0.495335 0.001123 0.000305 Pb\n0.001985 0.002015 0.125309 Pb\n0.001566 0.001634 0.061899 Pb\n0.493505 0.002024 0.125307 Pb\n0.002169 0.002124 0.250231 Pb\n0.493875 0.002139 0.250229 Pb\n0.002315 0.002336 0.186625 Pb\n0.002000 0.493515 0.125308 Pb\n0.006336 0.006355 0.435124 Pb\n0.494995 -0.000155 0.375662 Pb\n-0.002424 -0.002420 0.500546 Pb\n0.002121 0.002129 0.311699 Pb\n0.002148 0.493903 0.250228 Pb\n0.998539 0.998558 0.563047 Pb\n-0.002400 0.500460 0.500548 Pb\n-0.000164 -0.000146 0.375666 Pb\n0.500450 -0.002397 0.500549 Pb\n-0.000157 0.495001 0.375663 Pb\n0.499749 0.000115 0.624997 Pb\n0.000674 0.000558 0.812269 Pb\n0.000172 0.000148 0.624996 Pb\n0.500238 0.999755 0.750052 Pb\n0.001662 0.001668 0.874404 Pb\n0.000142 0.499765 0.624994 Pb\n0.999830 0.999485 0.750033 Pb\n0.501428 0.001662 0.874401 Pb\n0.999690 0.500351 0.750033 Pb\n0.999892 0.999734 0.687584 Pb\n0.001684 0.501462 0.874401 Pb\n0.001068 0.001072 0.937100 Pb\n0.183730 0.566787 0.022837 O\n0.183172 0.183176 0.070738 O\n0.566772 0.183732 0.022838 O\n0.183167 0.567751 0.070739 O\n0.566785 0.566776 0.022838 O\n0.567750 0.183173 0.070738 O\n0.433676 0.433675 0.102022 O\n0.433800 0.813893 0.054802 O\n0.183244 0.183242 0.195844 O\n0.181728 0.567839 0.147824 O\n0.813893 0.433782 0.054803 O\n0.433678 0.816477 0.102021 O\n0.183243 0.566775 0.195842 O\n0.567848 0.181730 0.147822 O\n0.816481 0.433670 0.102023 O\n0.813888 0.813897 0.054803 O\n0.566792 0.183223 0.195845 O\n0.567849 0.567834 0.147823 O\n0.435669 0.435685 0.226808 O\n0.182577 0.182569 0.320856 O\n0.434715 0.815883 0.179191 O\n0.183399 0.566570 0.272934 O\n0.815875 0.434736 0.179190 O\n0.875525 0.875529 0.109175 O\n0.435674 0.814178 0.226809 O\n0.566535 0.183415 0.272938 O\n0.182557 0.568021 0.320858 O\n0.814162 0.435700 0.226804 O\n0.815874 0.815875 0.179189 O\n0.567999 0.182567 0.320858 O\n0.566529 0.566561 0.272937 O\n0.434662 0.434657 0.351858 O\n0.179909 0.569970 0.397518 O\n0.434541 0.815525 0.304302 O\n0.190326 0.190325 0.444599 O\n0.815544 0.434511 0.304300 O\n0.875065 0.875088 0.234348 O\n0.569991 0.179910 0.397518 O\n0.129793 0.129795 0.513825 O\n0.434680 0.815813 0.351856 O\n0.190321 0.562559 0.444600 O\n0.815830 0.434644 0.351859 O\n0.562561 0.190328 0.444599 O\n0.815532 0.815535 0.304302 O\n0.569979 0.569990 0.397517 O\n0.439592 0.439584 0.476281 O\n0.184720 0.562682 0.523739 O\n0.436435 0.817121 0.428666 O\n0.185071 0.185072 0.570865 O\n0.562683 0.184721 0.523738 O\n0.817116 0.436428 0.428668 O\n0.874823 0.874825 0.359440 O\n0.439593 0.810571 0.476279 O\n0.125175 0.125150 0.640561 O\n0.185064 0.562934 0.570867 O\n0.810565 0.439598 0.476279 O\n0.562681 0.562685 0.523740 O\n0.817115 0.817118 0.428667 O\n0.562941 0.185056 0.570868 O\n0.436649 0.813188 0.554622 O\n0.436856 0.436849 0.601710 O\n0.187644 0.187645 0.695203 O\n0.186306 0.563353 0.648374 O\n0.813181 0.436668 0.554622 O\n0.892764 0.892777 0.477711 O\n0.187643 0.563091 0.695203 O\n0.563353 0.186287 0.648372 O\n0.124835 0.124813 0.765691 O\n0.436861 0.812619 0.601711 O\n0.813182 0.813183 0.554622 O\n0.812606 0.436860 0.601709 O\n0.563086 0.187645 0.695203 O\n0.563359 0.563368 0.648372 O\n0.436730 0.436721 0.726619 O\n0.186342 0.186342 0.820502 O\n0.437019 0.812424 0.679767 O\n0.187309 0.563007 0.773335 O\n0.812412 0.437040 0.679767 O\n0.186347 0.563310 0.820499 O\n0.562988 0.187310 0.773335 O\n0.875901 0.875901 0.609034 O\n0.119968 0.119961 0.892511 O\n0.436714 0.813599 0.726619 O\n0.812421 0.812426 0.679766 O\n0.813598 0.436734 0.726619 O\n0.563298 0.186344 0.820501 O\n0.563002 0.563004 0.773335 O\n0.436708 0.814756 0.804222 O\n0.181153 0.181160 0.946700 O\n0.437220 0.437235 0.851351 O\n0.189937 0.559166 0.898968 O\n0.814732 0.436742 0.804224 O\n0.874944 0.874936 0.734398 O\n0.181150 0.564091 0.946701 O\n0.559138 0.189960 0.898972 O\n0.437212 0.814744 0.851353 O\n0.814734 0.814733 0.804224 O\n0.564064 0.181164 0.946701 O\n0.814744 0.437223 0.851350 O\n0.559142 0.559159 0.898970 O\n0.434449 0.434424 0.976857 O\n0.437758 0.811518 0.929900 O\n0.811537 0.437732 0.929899 O\n0.873731 0.873727 0.859853 O\n0.434454 0.816253 0.976855 O\n0.816263 0.434436 0.976857 O\n0.811527 0.811529 0.929899 O\n0.857087 0.857100 0.991091 O\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Re",
"Pb",
"O"
],
"chemical_system": "O-Pb-Re",
"density": 10.022737575764747,
"density_atomic": 0.07251284112380976,
"volume": 2371.993668077686,
"volume_molar": 8.304930087786364,
"formula_full": "Re32 Pb32 O108",
"formula_reduced": "Re8Pb8O27",
"formula_anonymous": "A8B8C27",
"energy": -1351.91570083,
"energy_per_atom": -7.859975004825582,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1277.71970083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.4287226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.862000Z",
"spacegroup": 160
},
{
"id": "mp-1180044",
"created_at": "2022-09-04T14:43:07.654009Z",
"structure_string": "P2 H48 W24 C12 N6 O80\n1.0\n8.559697 4.941943 8.751033\n-8.559697 4.941943 8.751033\n0.000000 -9.883886 8.751033\nP H W C N O\n2 48 24 12 6 80\ndirect\n0.734117 0.734117 0.734117 P\n0.265883 0.265883 0.265883 P\n0.872283 0.255835 0.872222 H\n0.255835 0.872222 0.872283 H\n0.872222 0.872283 0.255835 H\n0.127717 0.744165 0.127778 H\n0.744165 0.127778 0.127717 H\n0.127778 0.127717 0.744165 H\n0.786520 0.159381 0.891638 H\n0.159381 0.891638 0.786520 H\n0.891638 0.786520 0.159381 H\n0.786499 0.891631 0.159357 H\n0.891631 0.159357 0.786499 H\n0.159357 0.786499 0.891631 H\n0.213480 0.840619 0.108362 H\n0.840619 0.108362 0.213480 H\n0.108362 0.213480 0.840619 H\n0.213501 0.108369 0.840643 H\n0.108369 0.840643 0.213501 H\n0.840643 0.213501 0.108369 H\n0.658414 0.284309 0.658460 H\n0.284309 0.658460 0.658414 H\n0.658460 0.658414 0.284309 H\n0.341586 0.715691 0.341540 H\n0.715691 0.341540 0.341586 H\n0.341540 0.341586 0.715691 H\n0.655334 0.177004 0.760391 H\n0.177004 0.760391 0.655334 H\n0.760391 0.655334 0.177004 H\n0.655304 0.760386 0.177033 H\n0.760386 0.177033 0.655304 H\n0.177033 0.655304 0.760386 H\n0.344666 0.822996 0.239609 H\n0.822996 0.239609 0.344666 H\n0.239609 0.344666 0.822996 H\n0.344696 0.239614 0.822967 H\n0.239614 0.822967 0.344696 H\n0.822967 0.344696 0.239614 H\n0.712605 0.325733 0.809256 H\n0.325733 0.809256 0.712605 H\n0.809256 0.712605 0.325733 H\n0.712599 0.809259 0.325739 H\n0.809259 0.325739 0.712599 H\n0.325739 0.712599 0.809259 H\n0.287395 0.674267 0.190744 H\n0.674267 0.190744 0.287395 H\n0.190744 0.287395 0.674267 H\n0.287401 0.190741 0.674261 H\n0.190741 0.674261 0.287401 H\n0.674261 0.287401 0.190741 H\n0.916999 0.697551 0.917005 W\n0.697551 0.917005 0.916999 W\n0.917005 0.916999 0.697551 W\n0.083001 0.302449 0.082995 W\n0.302449 0.082995 0.083001 W\n0.082995 0.083001 0.302449 W\n0.741120 0.521053 0.946302 W\n0.521053 0.946302 0.741120 W\n0.946302 0.741120 0.521053 W\n0.741132 0.946291 0.521052 W\n0.946291 0.521052 0.741132 W\n0.521052 0.741132 0.946291 W\n0.258880 0.478947 0.053698 W\n0.478947 0.053698 0.258880 W\n0.053698 0.258880 0.478947 W\n0.258868 0.053709 0.478948 W\n0.053709 0.478948 0.258868 W\n0.478948 0.258868 0.053709 W\n0.550925 0.550933 0.755339 W\n0.550933 0.755339 0.550925 W\n0.755339 0.550925 0.550933 W\n0.449075 0.449067 0.244661 W\n0.449067 0.244661 0.449075 W\n0.244661 0.449075 0.449067 W\n0.833864 0.207684 0.833845 C\n0.207684 0.833845 0.833864 C\n0.833845 0.833864 0.207684 C\n0.166136 0.792316 0.166155 C\n0.792316 0.166155 0.166136 C\n0.166155 0.166136 0.792316 C\n0.705519 0.224886 0.705520 C\n0.224886 0.705520 0.705519 C\n0.705520 0.705519 0.224886 C\n0.294481 0.775114 0.294480 C\n0.775114 0.294480 0.294481 C\n0.294480 0.294481 0.775114 C\n0.764740 0.277984 0.764733 N\n0.277984 0.764733 0.764740 N\n0.764733 0.764740 0.277984 N\n0.235260 0.722016 0.235267 N\n0.722016 0.235267 0.235260 N\n0.235267 0.235260 0.722016 N\n0.802862 0.655272 0.802862 O\n0.655272 0.802862 0.802862 O\n0.802862 0.802862 0.655272 O\n0.197138 0.344728 0.197138 O\n0.344728 0.197138 0.197138 O\n0.197138 0.197138 0.344728 O\n0.675216 0.675216 0.675216 O\n0.324784 0.324784 0.324784 O\n0.800082 0.800086 0.954468 O\n0.800086 0.954468 0.800082 O\n0.954468 0.800082 0.800086 O\n0.199918 0.199914 0.045532 O\n0.199914 0.045532 0.199918 O\n0.045532 0.199918 0.199914 O\n0.632176 0.632185 0.981313 O\n0.632185 0.981313 0.632176 O\n0.981313 0.632176 0.632185 O\n0.367824 0.367815 0.018687 O\n0.367815 0.018687 0.367824 O\n0.018687 0.367824 0.367815 O\n0.653387 0.497503 0.848595 O\n0.497503 0.848595 0.653387 O\n0.848595 0.653387 0.497503 O\n0.653409 0.848579 0.497493 O\n0.848579 0.497493 0.653409 O\n0.497493 0.653409 0.848579 O\n0.346613 0.502497 0.151405 O\n0.502497 0.151405 0.346613 O\n0.151405 0.346613 0.502497 O\n0.346591 0.151421 0.502507 O\n0.151421 0.502507 0.346591 O\n0.502507 0.346591 0.151421 O\n0.838900 0.590460 0.996052 O\n0.590460 0.996052 0.838900 O\n0.996052 0.838900 0.590460 O\n0.838914 0.996042 0.590454 O\n0.996042 0.590454 0.838914 O\n0.590454 0.838914 0.996042 O\n0.161100 0.409540 0.003948 O\n0.409540 0.003948 0.161100 O\n0.003948 0.161100 0.409540 O\n0.161086 0.003958 0.409546 O\n0.003958 0.409546 0.161086 O\n0.409546 0.161086 0.003958 O\n0.858482 0.455807 0.858495 O\n0.455807 0.858495 0.858482 O\n0.858495 0.858482 0.455807 O\n0.141518 0.544193 0.141505 O\n0.544193 0.141505 0.141518 O\n0.141505 0.141518 0.544193 O\n0.646134 0.488312 0.646141 O\n0.488312 0.646141 0.646134 O\n0.646141 0.646134 0.488312 O\n0.353866 0.511688 0.353859 O\n0.511688 0.353859 0.353866 O\n0.353859 0.353866 0.511688 O\n0.001498 0.709761 0.001501 O\n0.709761 0.001501 0.001498 O\n0.001501 0.001498 0.709761 O\n0.998502 0.290239 0.998499 O\n0.290239 0.998499 0.998502 O\n0.998499 0.998502 0.290239 O\n0.721688 0.420940 0.047179 O\n0.420940 0.047179 0.721688 O\n0.047179 0.721688 0.420940 O\n0.721697 0.047167 0.420939 O\n0.047167 0.420939 0.721697 O\n0.420939 0.721697 0.047167 O\n0.278312 0.579060 0.952821 O\n0.579060 0.952821 0.278312 O\n0.952821 0.278312 0.579060 O\n0.278303 0.952833 0.579061 O\n0.952833 0.579061 0.278303 O\n0.579061 0.278303 0.952833 O\n0.462926 0.462939 0.788597 O\n0.462939 0.788597 0.462926 O\n0.788597 0.462926 0.462939 O\n0.537074 0.537061 0.211403 O\n0.537061 0.211403 0.537074 O\n0.211403 0.537074 0.537061 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"P",
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-W",
"density": 4.508619562071588,
"density_atomic": 0.07743935934278609,
"volume": 2221.09275515362,
"volume_molar": 7.776589077064718,
"formula_full": "P2 H48 W24 C12 N6 O80",
"formula_reduced": "PH24W12C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1294.24681122,
"energy_per_atom": -7.524690762906976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1130.60881122,
"band_gap": 3.3213,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.387000Z",
"spacegroup": 166
},
{
"id": "mp-1197646",
"created_at": "2022-09-04T14:45:37.371763Z",
"structure_string": "Ba24 Te40 Br8 O100\n1.0\n11.674292 0.000000 0.000000\n0.000000 15.780302 9.410757\n-0.000000 -15.780302 9.410757\nBa Te Br O\n24 40 8 100\ndirect\n0.500000 0.518366 0.518366 Ba\n-0.000000 0.018366 0.018366 Ba\n0.500000 0.009617 0.009617 Ba\n-0.000000 0.509617 0.509617 Ba\n0.744688 0.732195 0.226031 Ba\n0.255312 0.226031 0.732195 Ba\n0.755312 0.232195 0.726031 Ba\n0.244688 0.726031 0.232195 Ba\n0.759912 0.473648 0.686889 Ba\n0.240088 0.686889 0.473648 Ba\n0.740088 0.973648 0.186889 Ba\n0.259912 0.186889 0.973648 Ba\n0.751281 0.183587 0.962756 Ba\n0.248719 0.962756 0.183587 Ba\n0.748719 0.683587 0.462756 Ba\n0.251281 0.462756 0.683587 Ba\n0.500819 0.779735 0.057835 Ba\n0.499181 0.057835 0.779735 Ba\n0.999181 0.279735 0.557835 Ba\n0.000819 0.557835 0.279735 Ba\n0.995967 0.776288 0.063152 Ba\n0.004033 0.063152 0.776288 Ba\n0.504033 0.276288 0.563152 Ba\n0.495967 0.563152 0.276288 Ba\n0.511198 0.300075 0.128390 Te\n0.488802 0.128390 0.300075 Te\n0.988802 0.800075 0.628390 Te\n0.011198 0.628390 0.800075 Te\n0.995842 0.288229 0.128004 Te\n0.004158 0.128004 0.288229 Te\n0.504158 0.788229 0.628004 Te\n0.495842 0.628004 0.788229 Te\n0.732711 0.626673 0.936568 Te\n0.267289 0.936568 0.626673 Te\n0.767289 0.126673 0.436568 Te\n0.232711 0.436568 0.126673 Te\n0.743953 0.460091 0.124021 Te\n0.256047 0.124021 0.460091 Te\n0.756047 0.960091 0.624021 Te\n0.243953 0.624021 0.960091 Te\n0.505561 0.285479 0.901624 Te\n0.494439 0.901624 0.285479 Te\n0.994439 0.785479 0.401624 Te\n0.005561 0.401624 0.785479 Te\n0.997296 0.290996 0.903814 Te\n0.002704 0.903814 0.290996 Te\n0.502704 0.790996 0.403814 Te\n0.497296 0.403814 0.790996 Te\n0.757433 0.849188 0.961753 Te\n0.242567 0.961753 0.849188 Te\n0.742567 0.349188 0.461753 Te\n0.257433 0.461753 0.349188 Te\n0.748890 0.459008 0.343709 Te\n0.251110 0.343709 0.459008 Te\n0.751110 0.959008 0.843709 Te\n0.248890 0.843709 0.959008 Te\n0.753218 0.196039 0.183808 Te\n0.246782 0.183808 0.196039 Te\n0.746782 0.696039 0.683808 Te\n0.253218 0.683808 0.696039 Te\n0.999094 0.563950 0.071212 Te\n0.000906 0.071212 0.563950 Te\n0.500906 0.063950 0.571212 Te\n0.499094 0.571212 0.063950 Te\n0.752164 0.419544 0.920236 Br\n0.247836 0.920236 0.419544 Br\n0.747836 0.919544 0.420236 Br\n0.252164 0.420236 0.919544 Br\n0.500000 0.828490 0.828490 Br\n-0.000000 0.328490 0.328490 Br\n-0.000000 0.831631 0.831631 Br\n0.500000 0.331631 0.331631 Br\n0.621247 0.369843 0.716703 O\n0.378753 0.716703 0.369843 O\n0.878753 0.869843 0.216703 O\n0.121247 0.216703 0.869843 O\n0.881724 0.361521 0.711346 O\n0.118276 0.711346 0.361521 O\n0.618276 0.861521 0.211346 O\n0.381724 0.211346 0.861521 O\n0.622633 0.206397 0.853382 O\n0.377367 0.853382 0.206397 O\n0.877367 0.706397 0.353382 O\n0.122633 0.353382 0.706397 O\n0.880259 0.211781 0.855129 O\n0.119741 0.855129 0.211781 O\n0.619741 0.711781 0.355129 O\n0.380259 0.355129 0.711781 O\n0.631452 0.889575 0.034605 O\n0.368548 0.034605 0.889575 O\n0.868548 0.389575 0.534605 O\n0.131452 0.534605 0.389575 O\n0.873632 0.895458 0.041915 O\n0.126368 0.041915 0.895458 O\n0.626368 0.395458 0.541915 O\n0.373632 0.541915 0.395458 O\n0.630181 0.537472 0.384726 O\n0.369819 0.384726 0.537472 O\n0.869819 0.037472 0.884726 O\n0.130181 0.884726 0.037472 O\n0.870818 0.534613 0.391812 O\n0.129182 0.391812 0.534613 O\n0.629182 0.034613 0.891812 O\n0.370818 0.891812 0.034613 O\n0.504265 0.299259 0.800037 O\n0.495735 0.800037 0.299259 O\n0.995735 0.799259 0.300037 O\n0.004265 0.300037 0.799259 O\n0.741355 0.451912 0.450632 O\n0.258645 0.450632 0.451912 O\n0.758645 0.951912 0.950632 O\n0.241355 0.950632 0.951912 O\n0.518636 0.239175 0.011141 O\n0.481364 0.011141 0.239175 O\n0.981364 0.739175 0.511141 O\n0.018636 0.511141 0.739175 O\n0.963404 0.258860 0.017058 O\n0.036596 0.017058 0.258860 O\n0.536596 0.758860 0.517058 O\n0.463404 0.517058 0.758860 O\n0.767928 0.739717 0.003451 O\n0.232072 0.003451 0.739717 O\n0.732072 0.239717 0.503451 O\n0.267928 0.503451 0.239717 O\n0.777653 0.491062 0.236539 O\n0.222347 0.236539 0.491062 O\n0.722347 0.991062 0.736539 O\n0.277653 0.736539 0.991062 O\n0.620723 0.607569 0.716220 O\n0.379277 0.716220 0.607569 O\n0.879277 0.107569 0.216220 O\n0.120723 0.216220 0.107569 O\n0.836271 0.600772 0.634113 O\n0.163728 0.634113 0.600772 O\n0.663729 0.100772 0.134113 O\n0.336272 0.134113 0.100772 O\n0.671466 0.258801 0.133230 O\n0.328534 0.133230 0.258801 O\n0.828534 0.758801 0.633230 O\n0.171466 0.633230 0.758801 O\n0.870512 0.176223 0.102732 O\n0.129488 0.102732 0.176223 O\n0.629488 0.676223 0.602732 O\n0.370512 0.602732 0.676223 O\n0.594283 0.663092 0.091099 O\n0.405717 0.091099 0.663092 O\n0.905717 0.163092 0.591099 O\n0.094283 0.591099 0.163092 O\n0.908210 0.657561 0.099853 O\n0.091790 0.099853 0.657561 O\n0.591790 0.157561 0.599853 O\n0.408210 0.599853 0.157561 O\n0.646370 0.549992 0.145927 O\n0.353630 0.145927 0.549992 O\n0.853630 0.049992 0.645927 O\n0.146370 0.645927 0.049992 O\n0.889425 0.516592 0.125031 O\n0.110575 0.125031 0.516592 O\n0.610575 0.016592 0.625031 O\n0.389425 0.625031 0.016592 O\n0.824624 0.598894 0.842328 O\n0.175376 0.842328 0.598894 O\n0.675376 0.098894 0.342328 O\n0.324624 0.342328 0.098894 O\n0.589537 0.650288 0.894806 O\n0.410463 0.894806 0.650288 O\n0.910463 0.150288 0.394806 O\n0.089537 0.394806 0.150288 O\n0.565718 0.405288 0.151956 O\n0.434282 0.151956 0.405288 O\n0.934282 0.905288 0.651957 O\n0.065718 0.651957 0.905288 O\n",
"nsites": 172,
"nelements": 4,
"elements": [
"Ba",
"Te",
"Br",
"O"
],
"chemical_system": "Ba-Br-O-Te",
"density": 5.095071765243394,
"density_atomic": 0.0496052941950532,
"volume": 3467.371835830225,
"volume_molar": 12.140117013156527,
"formula_full": "Ba24 Te40 Br8 O100",
"formula_reduced": "Ba6Te10Br2O25",
"formula_anonymous": "A2B6C10D25",
"energy": -1042.39589355,
"energy_per_atom": -6.060441241569768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -969.42389355,
"band_gap": 3.0219000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.923000Z",
"spacegroup": 41
},
{
"id": "mp-1215155",
"created_at": "2022-09-04T14:39:36.121711Z",
"structure_string": "Ba84 Cd16 Bi72\n1.0\n-9.423115 -9.851126 0.000000\n-9.423115 9.851126 -0.000000\n0.000000 0.000000 -38.413990\nBa Cd Bi\n84 16 72\ndirect\n0.730574 0.269426 0.796896 Ba\n0.269426 0.730574 0.203104 Ba\n0.769426 0.230574 0.296896 Ba\n0.230574 0.769426 0.703104 Ba\n0.411918 0.940300 0.870585 Ba\n0.588082 0.059700 0.129415 Ba\n0.088082 0.559700 0.370585 Ba\n0.559700 0.088082 0.629415 Ba\n0.911918 0.440300 0.629415 Ba\n0.440300 0.911918 0.370585 Ba\n0.940300 0.411918 0.129415 Ba\n0.059700 0.588082 0.870585 Ba\n0.392353 0.267540 0.829128 Ba\n0.607647 0.732460 0.170872 Ba\n0.107647 0.232460 0.329128 Ba\n0.232460 0.107647 0.670872 Ba\n0.892353 0.767540 0.670872 Ba\n0.767540 0.892353 0.329128 Ba\n0.267540 0.392353 0.170872 Ba\n0.732460 0.607647 0.829128 Ba\n0.425044 0.325992 0.940108 Ba\n0.574956 0.674008 0.059892 Ba\n0.074956 0.174008 0.440108 Ba\n0.174008 0.074956 0.559892 Ba\n0.925044 0.825992 0.559892 Ba\n0.825992 0.925044 0.440108 Ba\n0.325992 0.425044 0.059892 Ba\n0.674008 0.574956 0.940108 Ba\n0.741637 0.936117 0.822521 Ba\n0.258363 0.063883 0.177479 Ba\n0.758363 0.563883 0.322521 Ba\n0.563883 0.758363 0.677479 Ba\n0.241637 0.436117 0.677479 Ba\n0.436117 0.241637 0.322521 Ba\n0.936117 0.741637 0.177479 Ba\n0.063883 0.258363 0.822521 Ba\n0.502055 0.825478 0.967763 Ba\n0.497945 0.174522 0.032237 Ba\n0.997945 0.674522 0.467763 Ba\n0.674522 0.997945 0.532237 Ba\n0.002055 0.325478 0.532237 Ba\n0.325478 0.002055 0.467763 Ba\n0.825478 0.502055 0.032237 Ba\n0.174522 0.497945 0.967763 Ba\n0.756625 0.936819 0.924686 Ba\n0.243375 0.063181 0.075314 Ba\n0.743375 0.563181 0.424686 Ba\n0.563181 0.743375 0.575314 Ba\n0.256625 0.436819 0.575314 Ba\n0.436819 0.256625 0.424686 Ba\n0.936819 0.756625 0.075314 Ba\n0.063181 0.243375 0.924686 Ba\n0.225153 0.010739 0.961440 Ba\n0.774847 0.989261 0.038560 Ba\n0.274847 0.489261 0.461440 Ba\n0.489261 0.274847 0.538560 Ba\n0.725153 0.510739 0.538560 Ba\n0.510739 0.725153 0.461440 Ba\n0.010739 0.225153 0.038560 Ba\n0.989261 0.774847 0.961440 Ba\n0.729042 0.008036 0.719130 Ba\n0.270958 0.991964 0.280870 Ba\n0.770958 0.491964 0.219130 Ba\n0.491964 0.770958 0.780870 Ba\n0.229042 0.508036 0.780870 Ba\n0.508036 0.229042 0.219130 Ba\n0.008036 0.729042 0.280870 Ba\n0.991964 0.270958 0.719130 Ba\n0.894400 0.105600 0.622044 Ba\n0.105600 0.894400 0.377956 Ba\n0.605600 0.394400 0.122044 Ba\n0.394400 0.605600 0.877956 Ba\n0.743587 0.256413 0.957974 Ba\n0.256413 0.743587 0.042026 Ba\n0.756413 0.243587 0.457974 Ba\n0.243587 0.756413 0.542026 Ba\n0.486100 0.271823 0.722273 Ba\n0.513900 0.728177 0.277727 Ba\n0.013900 0.228177 0.222273 Ba\n0.228177 0.013900 0.777727 Ba\n0.986100 0.771823 0.777727 Ba\n0.771823 0.986100 0.222273 Ba\n0.271823 0.486100 0.277727 Ba\n0.728177 0.513900 0.722273 Ba\n0.991837 0.008163 0.854109 Cd\n0.008163 0.991837 0.145891 Cd\n0.508163 0.491837 0.354109 Cd\n0.491837 0.508163 0.645891 Cd\n0.608571 0.150489 0.873087 Cd\n0.391429 0.849511 0.126913 Cd\n0.891429 0.349511 0.373087 Cd\n0.349511 0.891429 0.626913 Cd\n0.108571 0.650489 0.626913 Cd\n0.650489 0.108571 0.373087 Cd\n0.150489 0.608571 0.126913 Cd\n0.849511 0.391429 0.873087 Cd\n0.648533 0.351467 0.626721 Cd\n0.351467 0.648533 0.373279 Cd\n0.851467 0.148533 0.126721 Cd\n0.148533 0.851467 0.873279 Cd\n0.595833 0.770757 0.878553 Bi\n0.404167 0.229243 0.121447 Bi\n0.904167 0.729243 0.378553 Bi\n0.729243 0.904167 0.621447 Bi\n0.095833 0.270757 0.621447 Bi\n0.270757 0.095833 0.378553 Bi\n0.770757 0.595833 0.121447 Bi\n0.229243 0.404167 0.878553 Bi\n0.532287 0.079766 0.944326 Bi\n0.467713 0.920234 0.055674 Bi\n0.967713 0.420234 0.444326 Bi\n0.420234 0.967713 0.555674 Bi\n0.032287 0.579766 0.555674 Bi\n0.579766 0.032287 0.444326 Bi\n0.079766 0.532287 0.055674 Bi\n0.920234 0.467713 0.944326 Bi\n0.748585 0.251415 0.560874 Bi\n0.251415 0.748585 0.439126 Bi\n0.751415 0.248585 0.060874 Bi\n0.248585 0.751415 0.939126 Bi\n0.532946 0.068678 0.797649 Bi\n0.467054 0.931322 0.202351 Bi\n0.967054 0.431322 0.297649 Bi\n0.431322 0.967054 0.702351 Bi\n0.032946 0.568678 0.702351 Bi\n0.568678 0.032946 0.297649 Bi\n0.068678 0.532946 0.202351 Bi\n0.931322 0.467054 0.797649 Bi\n0.925035 0.074965 0.515280 Bi\n0.074965 0.925035 0.484720 Bi\n0.574965 0.425035 0.015280 Bi\n0.425035 0.574965 0.984720 Bi\n0.745057 0.254943 0.690305 Bi\n0.254943 0.745057 0.309695 Bi\n0.754943 0.245057 0.190305 Bi\n0.245057 0.754943 0.809695 Bi\n0.200080 0.078143 0.870657 Bi\n0.799920 0.921857 0.129342 Bi\n0.299920 0.421857 0.370657 Bi\n0.421857 0.299920 0.629343 Bi\n0.700080 0.578143 0.629343 Bi\n0.578143 0.700080 0.370657 Bi\n0.078143 0.200080 0.129342 Bi\n0.921857 0.799920 0.870657 Bi\n0.840320 0.159680 0.875820 Bi\n0.159680 0.840320 0.124180 Bi\n0.659680 0.340320 0.375820 Bi\n0.340320 0.659680 0.624180 Bi\n0.526469 0.473531 0.790477 Bi\n0.473531 0.526469 0.209523 Bi\n0.973531 0.026469 0.290477 Bi\n0.026469 0.973531 0.709523 Bi\n0.936501 0.063499 0.777328 Bi\n0.063499 0.936501 0.222672 Bi\n0.563499 0.436501 0.277328 Bi\n0.436501 0.563499 0.722672 Bi\n0.737684 0.762316 0.750000 Bi\n0.262316 0.237684 0.250000 Bi\n0.762316 0.737684 0.250000 Bi\n0.237684 0.262316 0.750000 Bi\n0.952263 0.047737 0.968773 Bi\n0.047737 0.952263 0.031227 Bi\n0.547737 0.452263 0.468773 Bi\n0.452263 0.547737 0.531227 Bi\n0.753608 0.753608 -0.000000 Bi\n0.246392 0.246392 -0.000000 Bi\n0.746392 0.746392 0.500000 Bi\n0.253608 0.253608 0.500000 Bi\n0.617142 0.382858 0.875311 Bi\n0.382858 0.617142 0.124689 Bi\n0.882858 0.117142 0.375311 Bi\n0.117142 0.882858 0.624689 Bi\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Bi"
],
"chemical_system": "Ba-Bi-Cd",
"density": 6.608020661817983,
"density_atomic": 0.024117298964820257,
"volume": 7131.810251674337,
"volume_molar": 24.97021233092668,
"formula_full": "Ba84 Cd16 Bi72",
"formula_reduced": "Ba21(Cd2Bi9)2",
"formula_anonymous": "A4B18C21",
"energy": -603.42408871,
"energy_per_atom": -3.5082795855232556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -603.42408871,
"band_gap": 0.3148999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.653000Z",
"spacegroup": 64
},
{
"id": "mp-738597",
"created_at": "2022-09-04T14:47:56.379607Z",
"structure_string": "H96 Ru4 C28 S12 N4 Cl12 O16\n1.0\n15.117410 0.000000 0.000000\n0.000000 8.318741 0.000000\n0.000000 7.923959 14.848271\nH Ru C S N Cl O\n96 4 28 12 4 12 16\ndirect\n0.452884 0.672846 0.525638 H\n0.047116 0.672846 0.025638 H\n0.547116 0.327154 0.474362 H\n0.952884 0.327154 0.974362 H\n0.422457 0.806866 0.581757 H\n0.077543 0.806866 0.081757 H\n0.577543 0.193134 0.418243 H\n0.922457 0.193134 0.918243 H\n0.359303 0.608740 0.601371 H\n0.140697 0.608740 0.101371 H\n0.640697 0.391260 0.398629 H\n0.859303 0.391260 0.898629 H\n0.451628 0.004351 0.372478 H\n0.048372 0.004351 0.872478 H\n0.548372 0.995649 0.627522 H\n0.951628 0.995649 0.127522 H\n0.358338 0.154862 0.342898 H\n0.141662 0.154862 0.842898 H\n0.641662 0.845138 0.657102 H\n0.858338 0.845138 0.157102 H\n0.419729 0.104104 0.444197 H\n0.080271 0.104104 0.944197 H\n0.580271 0.895896 0.555803 H\n0.919729 0.895896 0.055803 H\n0.120294 0.934874 0.206706 H\n0.379706 0.934874 0.706706 H\n0.879706 0.065126 0.793294 H\n0.620294 0.065126 0.293294 H\n0.069523 0.723412 0.281940 H\n0.430477 0.723412 0.781940 H\n0.930477 0.276588 0.718060 H\n0.569523 0.276588 0.218060 H\n0.017112 0.936088 0.263201 H\n0.482888 0.936088 0.763201 H\n0.982888 0.063912 0.736799 H\n0.517112 0.063912 0.236799 H\n0.189832 0.164981 0.261152 H\n0.310168 0.164981 0.761152 H\n0.810168 0.835019 0.738848 H\n0.689832 0.835019 0.238848 H\n0.077607 0.154238 0.302981 H\n0.422393 0.154238 0.802981 H\n0.922393 0.845762 0.697019 H\n0.577607 0.845762 0.197019 H\n0.171806 0.123879 0.375144 H\n0.328194 0.123879 0.875144 H\n0.828194 0.876121 0.624856 H\n0.671806 0.876121 0.124856 H\n0.084456 0.466452 0.474948 H\n0.415544 0.466452 0.974948 H\n0.915544 0.533548 0.525052 H\n0.584456 0.533548 0.025052 H\n0.149537 0.322193 0.444117 H\n0.350463 0.322193 0.944117 H\n0.850463 0.677807 0.555883 H\n0.649537 0.677807 0.055883 H\n0.124646 0.249764 0.561864 H\n0.375354 0.249764 0.061864 H\n0.875354 0.750236 0.438136 H\n0.624646 0.750236 0.938136 H\n0.323268 0.274513 0.475686 H\n0.176732 0.274513 0.975686 H\n0.676732 0.725487 0.524314 H\n0.823268 0.725487 0.024314 H\n0.375278 0.330908 0.555269 H\n0.124722 0.330908 0.055269 H\n0.624722 0.669092 0.444731 H\n0.875278 0.669092 0.944731 H\n0.283124 0.169484 0.591120 H\n0.216876 0.169484 0.091120 H\n0.716876 0.830516 0.408880 H\n0.783124 0.830516 0.908880 H\n0.359468 0.768248 0.182069 H\n0.140532 0.768248 0.682069 H\n0.640532 0.231752 0.817931 H\n0.859468 0.231752 0.317931 H\n0.334030 0.715815 0.099184 H\n0.165970 0.715815 0.599184 H\n0.665970 0.284185 0.900816 H\n0.834030 0.284185 0.400816 H\n0.433354 0.879142 0.018042 H\n0.066646 0.879142 0.518042 H\n0.566646 0.120858 0.981958 H\n0.933354 0.120858 0.481958 H\n0.391252 0.454750 0.226823 H\n0.108748 0.454750 0.726823 H\n0.608748 0.545250 0.773177 H\n0.891252 0.545250 0.273177 H\n0.462546 0.525438 0.130557 H\n0.037454 0.525438 0.630557 H\n0.537454 0.474562 0.869443 H\n0.962546 0.474562 0.369443 H\n0.490462 0.578825 0.220513 H\n0.009538 0.578825 0.720513 H\n0.509538 0.421175 0.779487 H\n0.990462 0.421175 0.279487 H\n0.277395 0.728760 0.378345 Ru\n0.222605 0.728760 0.878345 Ru\n0.722605 0.271240 0.621655 Ru\n0.777395 0.271240 0.121655 Ru\n0.437316 0.559134 0.181984 C\n0.062684 0.559134 0.681984 C\n0.562684 0.440866 0.818016 C\n0.937316 0.440866 0.318016 C\n0.398948 0.722189 0.552068 C\n0.101052 0.722189 0.052068 C\n0.601052 0.277811 0.447932 C\n0.898948 0.277811 0.947932 C\n0.396976 0.051996 0.398756 C\n0.103024 0.051996 0.898756 C\n0.603024 0.948004 0.601244 C\n0.896976 0.948004 0.101244 C\n0.079660 0.864857 0.267597 C\n0.420340 0.864857 0.767597 C\n0.920340 0.135143 0.732403 C\n0.579660 0.135143 0.232403 C\n0.145716 0.104070 0.319663 C\n0.354284 0.104070 0.819663 C\n0.854284 0.895930 0.680337 C\n0.645716 0.895930 0.180337 C\n0.137742 0.365649 0.495326 C\n0.362258 0.365649 0.995326 C\n0.862258 0.634351 0.504674 C\n0.637742 0.634351 0.004674 C\n0.313081 0.291134 0.535827 C\n0.186919 0.291134 0.035827 C\n0.686919 0.708866 0.464173 C\n0.813081 0.708866 0.964173 C\n0.324556 0.861121 0.461579 S\n0.175444 0.861121 0.961579 S\n0.675444 0.138879 0.538421 S\n0.824556 0.138879 0.038421 S\n0.141842 0.861135 0.360126 S\n0.358158 0.861135 0.860126 S\n0.858158 0.138865 0.639874 S\n0.641842 0.138865 0.139874 S\n0.236264 0.476014 0.506067 S\n0.263736 0.476014 0.006067 S\n0.763736 0.523986 0.493933 S\n0.736264 0.523986 0.993933 S\n0.385960 0.730476 0.135833 N\n0.114040 0.730476 0.635833 N\n0.614040 0.269524 0.864167 N\n0.885960 0.269524 0.364167 N\n0.235418 0.569896 0.292697 Cl\n0.264582 0.569896 0.792697 Cl\n0.764582 0.430104 0.707303 Cl\n0.735418 0.430104 0.207303 Cl\n0.428657 0.622010 0.380463 Cl\n0.071343 0.622010 0.880463 Cl\n0.571343 0.377990 0.619537 Cl\n0.928657 0.377990 0.119537 Cl\n0.322531 0.982987 0.233643 Cl\n0.177469 0.982987 0.733643 Cl\n0.677469 0.017013 0.766357 Cl\n0.822531 0.017013 0.266357 Cl\n0.439460 0.880374 0.076749 O\n0.060540 0.880374 0.576749 O\n0.560540 0.119626 0.923251 O\n0.939460 0.119626 0.423251 O\n0.255794 0.927772 0.502855 O\n0.244206 0.927772 0.002855 O\n0.744206 0.072228 0.497145 O\n0.755794 0.072228 0.997145 O\n0.079393 0.788401 0.439395 O\n0.420607 0.788401 0.939395 O\n0.920607 0.211599 0.560605 O\n0.579393 0.211599 0.060605 O\n0.223126 0.497499 0.588670 O\n0.276874 0.497499 0.088670 O\n0.776874 0.502501 0.411330 O\n0.723126 0.502501 0.911330 O\n",
"nsites": 172,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.7426096568180711,
"density_atomic": 0.09211228732714885,
"volume": 1867.2861676870477,
"volume_molar": 6.537825663379283,
"formula_full": "H96 Ru4 C28 S12 N4 Cl12 O16",
"formula_reduced": "H24RuC7S3NCl3O4",
"formula_anonymous": "ABC3D3E4F7G24",
"energy": -884.01117489,
"energy_per_atom": -5.139599854011628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.2071748900001,
"band_gap": 2.7961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.299000Z",
"spacegroup": 14
},
{
"id": "mp-1202331",
"created_at": "2022-09-04T14:41:18.544313Z",
"structure_string": "Mo4 P12 H108 C36 I8 O4\n1.0\n10.550540 0.000000 0.000000\n0.000000 11.265876 0.000000\n0.000000 0.000000 20.051510\nMo P H C I O\n4 12 108 36 8 4\ndirect\n0.755706 0.434890 0.386852 Mo\n0.744294 0.565110 0.886852 Mo\n0.255706 0.065110 0.613148 Mo\n0.244294 0.934890 0.113148 Mo\n0.523970 0.354456 0.388041 P\n0.976030 0.645544 0.888041 P\n0.023970 0.145544 0.611959 P\n0.476030 0.854456 0.111959 P\n0.696564 0.640860 0.441708 P\n0.803436 0.359140 0.941708 P\n0.196564 0.859140 0.558292 P\n0.303436 0.140860 0.058292 P\n0.831976 0.276433 0.298009 P\n0.668024 0.723567 0.798009 P\n0.331976 0.223567 0.701991 P\n0.168024 0.776433 0.201991 P\n0.447597 0.344854 0.274211 H\n0.052403 0.655146 0.774211 H\n0.947597 0.155146 0.725789 H\n0.552403 0.844854 0.225789 H\n0.412199 0.483633 0.312076 H\n0.087801 0.516367 0.812076 H\n0.912199 0.016367 0.687924 H\n0.587801 0.983633 0.187924 H\n0.318957 0.354250 0.332024 H\n0.181043 0.645750 0.832024 H\n0.818957 0.145750 0.667976 H\n0.681043 0.854250 0.167976 H\n0.342850 0.351841 0.461486 H\n0.157150 0.648159 0.961486 H\n0.842850 0.148159 0.538514 H\n0.657150 0.851841 0.038514 H\n0.418038 0.494194 0.464252 H\n0.081962 0.505806 0.964252 H\n0.918038 0.005806 0.535748 H\n0.581962 0.994194 0.035748 H\n0.487801 0.370376 0.506543 H\n0.012199 0.629624 0.006543 H\n0.987801 0.129624 0.493457 H\n0.512199 0.870376 0.993457 H\n0.415776 0.168601 0.407630 H\n0.084224 0.831399 0.907630 H\n0.915776 0.331399 0.592370 H\n0.584224 0.668601 0.092370 H\n0.573877 0.167531 0.440101 H\n0.926123 0.832469 0.940101 H\n0.073877 0.332469 0.559899 H\n0.426123 0.667531 0.059899 H\n0.546471 0.147484 0.352251 H\n0.953529 0.852516 0.852251 H\n0.046471 0.352516 0.647749 H\n0.453529 0.647484 0.147749 H\n0.768558 0.842252 0.455332 H\n0.731442 0.157748 0.955332 H\n0.268558 0.657748 0.544668 H\n0.231442 0.342252 0.044668 H\n0.793663 0.789940 0.371783 H\n0.706337 0.210060 0.871783 H\n0.293663 0.710060 0.628217 H\n0.206337 0.289940 0.128217 H\n0.899490 0.744480 0.436246 H\n0.600510 0.255520 0.936246 H\n0.399490 0.755520 0.563754 H\n0.100510 0.244480 0.063754 H\n0.786004 0.609698 0.551672 H\n0.713996 0.390302 0.051672 H\n0.286004 0.890302 0.448328 H\n0.213996 0.109698 0.948328 H\n0.622850 0.571232 0.549765 H\n0.877150 0.428768 0.049765 H\n0.122850 0.928768 0.450235 H\n0.377150 0.071232 0.950235 H\n0.667867 0.725018 0.552758 H\n0.832133 0.274982 0.052758 H\n0.167867 0.774982 0.447242 H\n0.332133 0.225018 0.947242 H\n0.531029 0.788673 0.451001 H\n0.968971 0.211327 0.951001 H\n0.031029 0.711327 0.548999 H\n0.468971 0.288673 0.048999 H\n0.464931 0.648328 0.427228 H\n0.035069 0.351672 0.927228 H\n0.964931 0.851672 0.572772 H\n0.535069 0.148328 0.072772 H\n0.548202 0.734672 0.367176 H\n0.951798 0.265328 0.867176 H\n0.048202 0.765328 0.632824 H\n0.451798 0.234672 0.132824 H\n0.763615 0.164371 0.201778 H\n0.736385 0.835629 0.701778 H\n0.263615 0.335629 0.798222 H\n0.236385 0.664371 0.298222 H\n0.688405 0.307656 0.206396 H\n0.811595 0.692344 0.706396 H\n0.188405 0.192344 0.793604 H\n0.311595 0.807656 0.293604 H\n0.633585 0.188539 0.257854 H\n0.866415 0.811461 0.757854 H\n0.133585 0.311461 0.742146 H\n0.366415 0.688539 0.242146 H\n0.799913 0.092747 0.358695 H\n0.700087 0.907253 0.858695 H\n0.299913 0.407253 0.641305 H\n0.200087 0.592747 0.141305 H\n0.953119 0.154676 0.374211 H\n0.546881 0.845324 0.874211 H\n0.453119 0.345324 0.625789 H\n0.046881 0.654676 0.125789 H\n0.923442 0.078426 0.297269 H\n0.576558 0.921574 0.797269 H\n0.423442 0.421574 0.702731 H\n0.076558 0.578426 0.202731 H\n0.049845 0.334517 0.276022 H\n0.450155 0.665483 0.776022 H\n0.549845 0.165483 0.723978 H\n0.950155 0.834517 0.223978 H\n0.941954 0.392975 0.215470 H\n0.558046 0.607025 0.715470 H\n0.441954 0.107025 0.784530 H\n0.058046 0.892975 0.284530 H\n0.987314 0.238557 0.212387 H\n0.512686 0.761443 0.712387 H\n0.487314 0.261443 0.787613 H\n0.012686 0.738557 0.287613 H\n0.414244 0.387354 0.320158 C\n0.085756 0.612646 0.820158 C\n0.914244 0.112646 0.679842 C\n0.585756 0.887354 0.179842 C\n0.434426 0.398175 0.462301 C\n0.065574 0.601825 0.962301 C\n0.934426 0.101825 0.537699 C\n0.565574 0.898175 0.037699 C\n0.514745 0.193342 0.397529 C\n0.985255 0.806658 0.897529 C\n0.014745 0.306658 0.602471 C\n0.485255 0.693342 0.102471 C\n0.800875 0.766952 0.424757 C\n0.699125 0.233048 0.924757 C\n0.300876 0.733048 0.575243 C\n0.199125 0.266952 0.075243 C\n0.692623 0.637078 0.532970 C\n0.807377 0.362922 0.032970 C\n0.192623 0.862922 0.467030 C\n0.307377 0.137078 0.967030 C\n0.544564 0.709214 0.419894 C\n0.955436 0.290786 0.919894 C\n0.044564 0.790786 0.580106 C\n0.455436 0.209214 0.080106 C\n0.717399 0.229194 0.234933 C\n0.782601 0.770806 0.734933 C\n0.217399 0.270806 0.765067 C\n0.282601 0.729194 0.265067 C\n0.882084 0.136223 0.335614 C\n0.617916 0.863777 0.835614 C\n0.382084 0.363777 0.664386 C\n0.117916 0.636223 0.164386 C\n0.966772 0.314779 0.245138 C\n0.533228 0.685221 0.745138 C\n0.466772 0.185221 0.754862 C\n0.033228 0.814779 0.254862 C\n0.016113 0.503739 0.396705 I\n0.483887 0.496261 0.896705 I\n0.516113 0.996261 0.603295 I\n0.983887 0.003739 0.103295 I\n0.710562 0.572596 0.262093 I\n0.789438 0.427404 0.762093 I\n0.210562 0.927404 0.737907 I\n0.289438 0.072596 0.237907 I\n0.751343 0.357905 0.465765 O\n0.748657 0.642095 0.965765 O\n0.251343 0.142095 0.534235 O\n0.248657 0.857905 0.034235 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Mo",
"P",
"H",
"C",
"I",
"O"
],
"chemical_system": "C-H-I-Mo-O-P",
"density": 1.6553673926196575,
"density_atomic": 0.07216750792517619,
"volume": 2383.3440414532656,
"volume_molar": 8.344670521592349,
"formula_full": "Mo4 P12 H108 C36 I8 O4",
"formula_reduced": "MoP3H27C9I2O",
"formula_anonymous": "ABC2D3E9F27",
"energy": -883.4000635599999,
"energy_per_atom": -5.13604688116279,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.8120635600001,
"band_gap": 1.1442,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0653025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.621000Z",
"spacegroup": 19
}
]
}