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=12181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12179",
"results": [
{
"id": "mp-6120",
"created_at": "2022-09-04T14:42:57.250458Z",
"structure_string": "Sr32 Al48 Mo8 O128\n1.0\n-9.554388 -9.554388 9.501870\n-9.554388 9.554388 -9.501870\n9.554388 -9.554388 -9.501870\nSr Al Mo O\n32 48 8 128\ndirect\n0.505942 0.752971 0.502971 Sr\n0.750000 0.497029 0.002971 Sr\n0.005942 0.002971 0.252971 Sr\n0.250000 0.747029 0.752971 Sr\n0.494058 0.247029 0.497029 Sr\n0.250000 0.502971 0.997029 Sr\n0.994058 0.997029 0.747029 Sr\n0.750000 0.252971 0.247029 Sr\n0.008948 0.504474 0.254474 Sr\n0.750000 0.745526 0.754474 Sr\n0.508948 0.754474 0.004474 Sr\n0.250000 0.995526 0.504474 Sr\n0.991052 0.495526 0.745526 Sr\n0.250000 0.254474 0.245526 Sr\n0.491052 0.245526 0.995526 Sr\n0.750000 0.004474 0.495526 Sr\n0.243348 0.739071 0.241073 Sr\n0.502002 0.497725 0.741073 Sr\n0.743348 0.741073 0.239071 Sr\n0.497998 0.995723 0.739071 Sr\n0.756652 0.260929 0.758927 Sr\n0.497998 0.502275 0.258927 Sr\n0.256652 0.258927 0.760929 Sr\n0.502002 0.004277 0.260929 Sr\n0.997998 0.239071 0.495723 Sr\n0.256652 0.997725 0.995723 Sr\n0.002002 0.241073 0.997725 Sr\n0.756652 0.495723 0.497725 Sr\n0.002002 0.760929 0.504277 Sr\n0.743348 0.002275 0.004277 Sr\n0.997998 0.758927 0.002275 Sr\n0.243348 0.504277 0.502275 Sr\n0.877778 0.506595 0.878709 Al\n0.372114 0.500931 0.378709 Al\n0.377778 0.378709 0.006595 Al\n0.627886 0.128817 0.506595 Al\n0.122222 0.493405 0.121291 Al\n0.627886 0.499069 0.621291 Al\n0.622222 0.621291 0.993405 Al\n0.372114 0.871183 0.493405 Al\n0.127886 0.006595 0.628817 Al\n0.622222 0.000931 0.128817 Al\n0.872114 0.878709 0.000931 Al\n0.122222 0.628817 0.500931 Al\n0.872114 0.993405 0.371183 Al\n0.377778 0.999069 0.871183 Al\n0.127886 0.121291 0.999069 Al\n0.877778 0.371183 0.499069 Al\n0.879142 0.375473 0.002990 Al\n0.627517 0.623848 0.502990 Al\n0.379142 0.502990 0.875473 Al\n0.372483 0.996331 0.375473 Al\n0.120858 0.624527 0.997010 Al\n0.372483 0.376152 0.497010 Al\n0.620858 0.497010 0.124527 Al\n0.627517 0.003669 0.624527 Al\n0.872483 0.875473 0.496331 Al\n0.620858 0.123848 0.996331 Al\n0.127517 0.002990 0.123848 Al\n0.120858 0.496331 0.623848 Al\n0.127517 0.124527 0.503669 Al\n0.379142 0.876152 0.003669 Al\n0.872483 0.997010 0.876152 Al\n0.879142 0.503669 0.376152 Al\n0.257542 0.628771 0.378771 Al\n0.750000 0.621229 0.878771 Al\n0.757542 0.878771 0.128771 Al\n0.250000 0.871229 0.628771 Al\n0.742458 0.371229 0.621229 Al\n0.250000 0.378771 0.121229 Al\n0.242458 0.121229 0.871229 Al\n0.750000 0.128771 0.371229 Al\n0.750000 0.875000 0.625000 Al\n0.750000 0.375000 0.125000 Al\n0.250000 0.125000 0.375000 Al\n0.250000 0.625000 0.875000 Al\n0.750000 0.125000 0.875000 Al\n0.750000 0.625000 0.375000 Al\n0.250000 0.375000 0.625000 Al\n0.250000 0.875000 0.125000 Al\n0.500958 0.750958 0.250000 Mo\n0.499042 0.249042 0.750000 Mo\n0.000958 0.750000 0.250958 Mo\n0.500958 0.750000 0.750958 Mo\n0.999042 0.250000 0.749042 Mo\n0.499042 0.250000 0.249042 Mo\n0.000958 0.250958 0.250000 Mo\n0.999042 0.749042 0.750000 Mo\n0.999253 0.587117 0.912934 O\n0.325817 0.413682 0.412934 O\n0.499253 0.412934 0.087117 O\n0.674183 0.087864 0.587117 O\n0.000747 0.412883 0.087066 O\n0.674183 0.586318 0.587066 O\n0.500747 0.587066 0.912883 O\n0.325817 0.912136 0.412883 O\n0.174183 0.087117 0.587864 O\n0.500747 0.913682 0.087864 O\n0.825817 0.912934 0.913682 O\n0.000747 0.587864 0.413682 O\n0.825817 0.912883 0.412136 O\n0.499253 0.086318 0.912136 O\n0.174183 0.087066 0.086318 O\n0.999253 0.412136 0.586318 O\n0.856971 0.427533 0.927238 O\n0.499705 0.570267 0.427238 O\n0.356971 0.427238 0.927533 O\n0.500295 0.070562 0.427533 O\n0.143029 0.572467 0.072762 O\n0.500295 0.429733 0.572762 O\n0.643029 0.572762 0.072467 O\n0.499705 0.929438 0.572467 O\n0.000295 0.927533 0.570562 O\n0.643029 0.070267 0.070562 O\n0.999705 0.927238 0.070267 O\n0.143029 0.570562 0.570267 O\n0.999705 0.072467 0.429438 O\n0.356971 0.929733 0.929438 O\n0.000295 0.072762 0.929733 O\n0.856971 0.429438 0.429733 O\n0.837162 0.587360 0.926949 O\n0.339588 0.589786 0.426949 O\n0.337162 0.426949 0.087360 O\n0.660412 0.250198 0.587360 O\n0.162838 0.412640 0.073051 O\n0.660412 0.410214 0.573051 O\n0.662838 0.573051 0.912640 O\n0.339588 0.749802 0.412640 O\n0.160412 0.087360 0.750198 O\n0.662838 0.089786 0.250198 O\n0.839588 0.926949 0.089786 O\n0.162838 0.750198 0.589786 O\n0.839588 0.912640 0.249802 O\n0.337162 0.910214 0.749802 O\n0.160412 0.073051 0.910214 O\n0.837162 0.249802 0.410214 O\n0.830875 0.410586 0.080479 O\n0.669893 0.749604 0.580479 O\n0.330875 0.580479 0.910586 O\n0.330107 0.079711 0.410586 O\n0.169125 0.589414 0.919521 O\n0.330107 0.250396 0.419521 O\n0.669125 0.419521 0.089414 O\n0.669893 0.920289 0.589414 O\n0.830107 0.910586 0.579711 O\n0.669125 0.249604 0.079711 O\n0.169893 0.080479 0.249604 O\n0.169125 0.579711 0.749604 O\n0.169893 0.089414 0.420289 O\n0.330875 0.750396 0.920289 O\n0.830107 0.919521 0.750396 O\n0.830875 0.420289 0.250396 O\n0.169775 0.749990 0.081225 O\n0.331236 0.411450 0.581225 O\n0.669775 0.581225 0.249990 O\n0.668764 0.080215 0.749990 O\n0.830225 0.250010 0.918775 O\n0.668764 0.588550 0.418775 O\n0.330225 0.418775 0.750010 O\n0.331236 0.919785 0.250010 O\n0.168764 0.249990 0.580215 O\n0.330225 0.911450 0.080215 O\n0.831236 0.081225 0.911450 O\n0.830225 0.580215 0.411450 O\n0.831236 0.750010 0.419785 O\n0.669775 0.088550 0.919785 O\n0.168764 0.918775 0.088550 O\n0.169775 0.419785 0.588550 O\n0.179912 0.570264 0.250280 O\n0.680017 0.570368 0.750280 O\n0.679912 0.750280 0.070264 O\n0.319983 0.890352 0.570264 O\n0.820088 0.429736 0.749720 O\n0.319983 0.429632 0.249720 O\n0.320088 0.249720 0.929736 O\n0.680017 0.109648 0.429736 O\n0.819983 0.070264 0.390352 O\n0.320088 0.070368 0.890352 O\n0.180017 0.250280 0.070368 O\n0.820088 0.390352 0.570368 O\n0.180017 0.929736 0.609648 O\n0.679912 0.929632 0.109648 O\n0.819983 0.749720 0.929632 O\n0.179912 0.609648 0.429632 O\n0.555091 0.883053 0.325927 O\n0.442874 0.270836 0.825927 O\n0.055091 0.825927 0.383053 O\n0.557126 0.827962 0.883053 O\n0.444909 0.116947 0.674073 O\n0.557126 0.729164 0.174073 O\n0.944909 0.174073 0.616947 O\n0.442874 0.172038 0.116947 O\n0.057126 0.383053 0.327962 O\n0.944909 0.770836 0.827962 O\n0.942874 0.325927 0.770836 O\n0.444909 0.327962 0.270836 O\n0.942874 0.616947 0.672038 O\n0.055091 0.229164 0.172038 O\n0.057126 0.674073 0.229164 O\n0.555091 0.672038 0.729164 O\n0.369063 0.693838 0.171416 O\n0.477578 0.302353 0.671416 O\n0.869063 0.671416 0.193838 O\n0.522422 0.824774 0.693838 O\n0.630937 0.306162 0.828584 O\n0.522422 0.697647 0.328584 O\n0.130937 0.328584 0.806162 O\n0.477578 0.175226 0.306162 O\n0.022422 0.193838 0.324774 O\n0.130937 0.802353 0.824774 O\n0.977578 0.171416 0.802353 O\n0.630937 0.324774 0.302353 O\n0.977578 0.806162 0.675226 O\n0.869063 0.197647 0.175226 O\n0.022422 0.828584 0.197647 O\n0.369063 0.675226 0.697647 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O-Sr",
"density": 3.309242467764618,
"density_atomic": 0.06225567235702281,
"volume": 3469.56336382148,
"volume_molar": 9.673240255866688,
"formula_full": "Sr32 Al48 Mo8 O128",
"formula_reduced": "Sr4Al6MoO16",
"formula_anonymous": "AB4C6D16",
"energy": -1665.5713508299998,
"energy_per_atom": -7.710978476064814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1552.01935083,
"band_gap": 3.5625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.100000Z",
"spacegroup": 142
},
{
"id": "mp-1199429",
"created_at": "2022-09-04T14:41:06.912984Z",
"structure_string": "Ca36 Co18 Si36 O126\n1.0\n0.000000 0.000000 5.081583\n23.757563 0.000000 0.000000\n0.000000 23.708002 0.000000\nCa Co Si O\n36 18 36 126\ndirect\n0.499267 0.392413 0.553233 Ca\n0.499267 0.607587 0.446767 Ca\n0.500733 0.892413 0.946767 Ca\n0.500733 0.107587 0.053233 Ca\n0.511940 0.385198 0.892466 Ca\n0.511940 0.614802 0.107534 Ca\n0.488060 0.885198 0.607534 Ca\n0.488060 0.114802 0.392466 Ca\n0.499476 0.444799 0.725573 Ca\n0.499476 0.555201 0.274427 Ca\n0.500524 0.944799 0.774427 Ca\n0.500524 0.055201 0.225573 Ca\n0.486630 0.225155 0.610968 Ca\n0.486630 0.774845 0.389032 Ca\n0.513370 0.725155 0.889032 Ca\n0.513370 0.274845 0.110968 Ca\n0.525502 0.231845 0.950324 Ca\n0.525502 0.768155 0.049676 Ca\n0.474498 0.731845 0.549676 Ca\n0.474498 0.268155 0.450324 Ca\n0.476670 0.284569 0.764822 Ca\n0.476670 0.715431 0.235178 Ca\n0.523330 0.784569 0.735178 Ca\n0.523330 0.215431 0.264822 Ca\n0.478028 0.058956 0.552595 Ca\n0.478028 0.941044 0.447405 Ca\n0.521972 0.558956 0.947405 Ca\n0.521972 0.441044 0.052595 Ca\n0.484927 0.049162 0.898416 Ca\n0.484927 0.950838 0.101584 Ca\n0.515073 0.549162 0.601584 Ca\n0.515073 0.450838 0.398416 Ca\n0.506249 0.097752 0.712202 Ca\n0.506249 0.902248 0.287798 Ca\n0.493751 0.597752 0.787798 Ca\n0.493751 0.402248 0.212202 Ca\n0.005375 0.500000 0.500000 Co\n0.994625 -0.000000 -0.000000 Co\n0.992626 0.493440 0.836322 Co\n0.992626 0.506560 0.163678 Co\n0.007374 0.993440 0.663678 Co\n0.007374 0.006560 0.336322 Co\n0.989320 0.336670 0.661263 Co\n0.989320 0.663330 0.338737 Co\n0.010680 0.836670 0.838737 Co\n0.010680 0.163330 0.161263 Co\n0.989212 0.166331 0.502140 Co\n0.989212 0.833669 0.497860 Co\n0.010788 0.666331 0.997860 Co\n0.010788 0.333669 0.002140 Co\n0.994694 0.165207 0.830292 Co\n0.994694 0.834793 0.169708 Co\n0.005306 0.665207 0.669708 Co\n0.005306 0.334793 0.330292 Co\n0.070114 0.458057 0.620726 Si\n0.070114 0.541943 0.379274 Si\n0.929886 0.958057 0.879274 Si\n0.929886 0.041943 0.120726 Si\n0.083550 0.450877 0.955905 Si\n0.083550 0.549122 0.044095 Si\n0.916450 0.950878 0.544095 Si\n0.916450 0.049122 0.455905 Si\n0.930950 0.373982 0.785431 Si\n0.930950 0.626018 0.214569 Si\n0.069050 0.873982 0.714569 Si\n0.069050 0.126018 0.285431 Si\n0.925450 0.287930 0.541226 Si\n0.925450 0.712070 0.458774 Si\n0.074550 0.787930 0.958774 Si\n0.074550 0.212070 0.041226 Si\n0.956076 0.285283 0.881983 Si\n0.956076 0.714717 0.118017 Si\n0.043924 0.785283 0.618017 Si\n0.043924 0.214717 0.381983 Si\n0.038964 0.216906 0.709957 Si\n0.038964 0.783094 0.290043 Si\n0.961036 0.716906 0.790043 Si\n0.961036 0.283094 0.209957 Si\n0.053127 0.118657 0.622724 Si\n0.053127 0.881343 0.377276 Si\n0.946873 0.618657 0.877276 Si\n0.946873 0.381343 0.122724 Si\n0.050386 0.117382 0.951525 Si\n0.050386 0.882618 0.048475 Si\n0.949614 0.617382 0.548475 Si\n0.949614 0.382618 0.451525 Si\n0.941379 0.044422 0.779651 Si\n0.941379 0.955578 0.220349 Si\n0.058621 0.544422 0.720349 Si\n0.058621 0.455578 0.279651 Si\n0.181732 0.508364 0.664930 O\n0.181732 0.491636 0.335070 O\n0.818268 0.008364 0.835070 O\n0.818268 0.991636 0.164930 O\n0.824602 0.326167 0.485433 O\n0.824602 0.673833 0.514567 O\n0.175398 0.826167 0.014567 O\n0.175398 0.173833 0.985433 O\n0.827992 0.320377 0.826375 O\n0.827992 0.679623 0.173625 O\n0.172008 0.820377 0.673625 O\n0.172008 0.179623 0.326375 O\n0.160733 0.160211 0.675474 O\n0.160733 0.839789 0.324526 O\n0.839267 0.660211 0.824526 O\n0.839267 0.339789 0.175474 O\n0.795557 -0.000000 0.500000 O\n0.204443 0.500000 -0.000000 O\n0.752724 0.457903 0.617665 O\n0.752724 0.542097 0.382335 O\n0.247276 0.957903 0.882335 O\n0.247276 0.042097 0.117665 O\n0.765865 0.449304 0.958053 O\n0.765865 0.550696 0.041947 O\n0.234135 0.949304 0.541947 O\n0.234135 0.050696 0.458053 O\n0.247809 0.375374 0.780880 O\n0.247809 0.624626 0.219120 O\n0.752191 0.875374 0.719120 O\n0.752191 0.124627 0.280880 O\n0.242956 0.284163 0.543173 O\n0.242956 0.715837 0.456827 O\n0.757044 0.784163 0.956827 O\n0.757044 0.215837 0.043173 O\n0.272189 0.291627 0.885554 O\n0.272189 0.708373 0.114446 O\n0.727811 0.791627 0.614446 O\n0.727811 0.208373 0.385554 O\n0.723180 0.221295 0.703125 O\n0.723180 0.778705 0.296875 O\n0.276820 0.721295 0.796875 O\n0.276820 0.278705 0.203125 O\n0.735842 0.115099 0.621051 O\n0.735842 0.884901 0.378949 O\n0.264158 0.615099 0.878949 O\n0.264158 0.384901 0.121051 O\n0.734323 0.113803 0.958540 O\n0.734323 0.886197 0.041460 O\n0.265677 0.613803 0.541460 O\n0.265677 0.386197 0.458540 O\n0.256743 0.037761 0.774568 O\n0.256743 0.962239 0.225432 O\n0.743257 0.537761 0.725432 O\n0.743257 0.462239 0.274568 O\n0.229394 0.475533 0.562733 O\n0.229394 0.524467 0.437267 O\n0.770606 0.975533 0.937267 O\n0.770606 0.024467 0.062733 O\n0.219608 0.400635 0.642266 O\n0.219608 0.599365 0.357734 O\n0.780392 0.900635 0.857734 O\n0.780392 0.099365 0.142266 O\n0.226520 0.466456 0.896129 O\n0.226520 0.533544 0.103871 O\n0.773480 0.966456 0.603871 O\n0.773480 0.033544 0.396129 O\n0.243750 0.395147 0.979090 O\n0.243750 0.604853 0.020910 O\n0.756250 0.895147 0.520910 O\n0.756250 0.104853 0.479090 O\n0.772095 0.361061 0.726167 O\n0.772095 0.638939 0.273833 O\n0.227905 0.861061 0.773833 O\n0.227905 0.138939 0.226167 O\n0.777888 0.428555 0.812888 O\n0.777888 0.571445 0.187112 O\n0.222112 0.928555 0.687112 O\n0.222112 0.071445 0.312888 O\n0.773506 0.317302 0.594892 O\n0.773506 0.682698 0.405108 O\n0.226494 0.817302 0.905108 O\n0.226494 0.182698 0.094892 O\n0.767181 0.228495 0.530020 O\n0.767181 0.771505 0.469980 O\n0.232819 0.728495 0.969980 O\n0.232819 0.271505 0.030020 O\n0.795957 0.314427 0.935763 O\n0.795957 0.685573 0.064237 O\n0.204043 0.814427 0.564237 O\n0.204043 0.185573 0.435763 O\n0.828944 0.222344 0.878378 O\n0.828944 0.777656 0.121622 O\n0.171056 0.722344 0.621622 O\n0.171056 0.277656 0.378378 O\n0.163029 0.213306 0.773276 O\n0.163029 0.786694 0.226724 O\n0.836971 0.713306 0.726724 O\n0.836971 0.286694 0.273276 O\n0.202502 0.269569 0.680144 O\n0.202502 0.730431 0.319856 O\n0.797498 0.769569 0.819856 O\n0.797498 0.230431 0.180144 O\n0.206982 0.144136 0.567210 O\n0.206982 0.855864 0.432790 O\n0.793018 0.644136 0.932790 O\n0.793018 0.355864 0.067210 O\n0.209570 0.059285 0.636121 O\n0.209570 0.940715 0.363879 O\n0.790430 0.559285 0.863879 O\n0.790430 0.440715 0.136121 O\n0.171025 0.119164 0.887791 O\n0.171025 0.880836 0.112209 O\n0.828975 0.619164 0.612209 O\n0.828975 0.380836 0.387791 O\n0.216067 0.065257 0.981869 O\n0.216067 0.934743 0.018131 O\n0.783933 0.565257 0.518131 O\n0.783933 0.434743 0.481869 O\n0.776608 0.015491 0.726714 O\n0.776608 0.984509 0.273286 O\n0.223392 0.515491 0.773286 O\n0.223392 0.484509 0.226714 O\n0.816743 0.107627 0.784403 O\n0.816743 0.892373 0.215597 O\n0.183257 0.607627 0.715597 O\n0.183257 0.392373 0.284403 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.2086777266514117,
"density_atomic": 0.07546713845586353,
"volume": 2862.1729194929817,
"volume_molar": 7.979818611410594,
"formula_full": "Ca36 Co18 Si36 O126",
"formula_reduced": "Ca2CoSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -1679.98678285,
"energy_per_atom": -7.777716587268519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1563.94078285,
"band_gap": 3.096,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0001085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.369000Z",
"spacegroup": 18
},
{
"id": "mp-1200270",
"created_at": "2022-09-04T14:42:23.954399Z",
"structure_string": "Co6 H120 C24 S6 O60\n1.0\n7.994923 4.615871 9.870334\n-7.994923 4.615871 9.870334\n-0.000000 -9.231742 9.870334\nCo H C S O\n6 120 24 6 60\ndirect\n0.422308 0.077698 0.750040 Co\n0.077698 0.750040 0.422308 Co\n0.750040 0.422308 0.077698 Co\n0.922308 0.250040 0.577698 Co\n0.250040 0.577698 0.922308 Co\n0.577698 0.922308 0.250040 Co\n0.589989 0.081943 0.818066 H\n0.081943 0.818066 0.589989 H\n0.818066 0.589989 0.081943 H\n0.089989 0.318066 0.581943 H\n0.318066 0.581943 0.089989 H\n0.581943 0.089989 0.318066 H\n0.409695 0.918177 0.181774 H\n0.918177 0.181774 0.409695 H\n0.181774 0.409695 0.918177 H\n0.909695 0.681774 0.418177 H\n0.681774 0.418177 0.909695 H\n0.418177 0.909695 0.681774 H\n0.582986 0.136541 0.577326 H\n0.136541 0.577326 0.582986 H\n0.577326 0.582986 0.136541 H\n0.082986 0.077326 0.636541 H\n0.077326 0.636541 0.082986 H\n0.636541 0.082986 0.077326 H\n0.417002 0.863464 0.422709 H\n0.863464 0.422709 0.417002 H\n0.422709 0.417002 0.863464 H\n0.917002 0.922709 0.363464 H\n0.922709 0.363464 0.917002 H\n0.363464 0.917002 0.922709 H\n0.586315 0.930558 0.958811 H\n0.930558 0.958811 0.586315 H\n0.958811 0.586315 0.930558 H\n0.086315 0.458811 0.430558 H\n0.458811 0.430558 0.086315 H\n0.430558 0.086315 0.458811 H\n0.413540 0.069618 0.041053 H\n0.069618 0.041053 0.413540 H\n0.041053 0.413540 0.069618 H\n0.913540 0.541053 0.569618 H\n0.541053 0.569618 0.913540 H\n0.569618 0.913540 0.541053 H\n0.686399 0.898957 0.843195 H\n0.898957 0.843195 0.686399 H\n0.843195 0.686399 0.898957 H\n0.186398 0.343195 0.398957 H\n0.343195 0.398957 0.186398 H\n0.398957 0.186398 0.343195 H\n0.313444 0.101224 0.156686 H\n0.101224 0.156686 0.313444 H\n0.156686 0.313444 0.101224 H\n0.813444 0.656686 0.601224 H\n0.656686 0.601224 0.813444 H\n0.601224 0.813444 0.656686 H\n0.559072 0.867849 0.874236 H\n0.867849 0.874236 0.559072 H\n0.874236 0.559072 0.867849 H\n0.059072 0.374236 0.367849 H\n0.374236 0.367849 0.059072 H\n0.367849 0.059072 0.374236 H\n0.440855 0.132139 0.125740 H\n0.132139 0.125740 0.440855 H\n0.125740 0.440855 0.132139 H\n0.940855 0.625740 0.632139 H\n0.625740 0.632139 0.940855 H\n0.632139 0.940855 0.625740 H\n0.392091 0.302971 0.609346 H\n0.302971 0.609346 0.392091 H\n0.609346 0.392091 0.302971 H\n0.892091 0.109346 0.802971 H\n0.109346 0.802971 0.892091 H\n0.802971 0.892091 0.109346 H\n0.607910 0.697040 0.390654 H\n0.697040 0.390654 0.607910 H\n0.390654 0.607910 0.697040 H\n0.107910 0.890654 0.197040 H\n0.890654 0.197040 0.107910 H\n0.197040 0.107910 0.890654 H\n0.470207 0.276953 0.482784 H\n0.276953 0.482784 0.470207 H\n0.482784 0.470207 0.276953 H\n0.970207 0.982784 0.776953 H\n0.982784 0.776953 0.970207 H\n0.776953 0.970207 0.982784 H\n0.529795 0.723047 0.517208 H\n0.723047 0.517208 0.529795 H\n0.517208 0.529795 0.723047 H\n0.029795 0.017208 0.223047 H\n0.017208 0.223047 0.029795 H\n0.223047 0.029795 0.017208 H\n0.525624 0.321542 0.562446 H\n0.321542 0.562446 0.525624 H\n0.562446 0.525624 0.321542 H\n0.025624 0.062446 0.821542 H\n0.062446 0.821542 0.025624 H\n0.821542 0.025624 0.062446 H\n0.474370 0.678460 0.437544 H\n0.678460 0.437544 0.474370 H\n0.437544 0.474370 0.678460 H\n0.974370 0.937544 0.178460 H\n0.937544 0.178460 0.974370 H\n0.178460 0.974370 0.937544 H\n0.415388 0.236939 0.839413 H\n0.236939 0.839413 0.415388 H\n0.839413 0.415388 0.236939 H\n0.915388 0.339413 0.736939 H\n0.339413 0.736939 0.915388 H\n0.736939 0.915388 0.339413 H\n0.584485 0.763385 0.160773 H\n0.763385 0.160773 0.584485 H\n0.160773 0.584485 0.763385 H\n0.084485 0.660773 0.263385 H\n0.660773 0.263385 0.084485 H\n0.263385 0.084485 0.660773 H\n0.296967 0.258086 0.821015 H\n0.258086 0.821015 0.296967 H\n0.821015 0.296967 0.258086 H\n0.796967 0.321015 0.758086 H\n0.321015 0.758086 0.796967 H\n0.758086 0.796967 0.321015 H\n0.702932 0.742209 0.179212 H\n0.742209 0.179212 0.702932 H\n0.179212 0.702932 0.742209 H\n0.202932 0.679212 0.242209 H\n0.679212 0.242209 0.202932 H\n0.242209 0.202932 0.679212 H\n0.600346 0.925698 0.875830 C\n0.925698 0.875830 0.600346 C\n0.875830 0.600346 0.925698 C\n0.100346 0.375830 0.425698 C\n0.375830 0.425698 0.100346 C\n0.425698 0.100346 0.375830 C\n0.399497 0.074389 0.124078 C\n0.074389 0.124078 0.399497 C\n0.124078 0.399497 0.074389 C\n0.899497 0.624078 0.574389 C\n0.624078 0.574389 0.899497 C\n0.574389 0.899497 0.624078 C\n0.472666 0.272747 0.564464 C\n0.272747 0.564464 0.472666 C\n0.564464 0.472666 0.272747 C\n0.972666 0.064464 0.772747 C\n0.064464 0.772747 0.972666 C\n0.772747 0.972666 0.064464 C\n0.527325 0.727254 0.435533 C\n0.727254 0.435533 0.527325 C\n0.435533 0.527325 0.727254 C\n0.027325 0.935533 0.227254 C\n0.935533 0.227254 0.027325 C\n0.227254 0.027325 0.935533 C\n0.109388 0.390612 0.749992 S\n0.390612 0.749992 0.109388 S\n0.749992 0.109388 0.390612 S\n0.609388 0.249992 0.890612 S\n0.249992 0.890612 0.609388 S\n0.890612 0.609388 0.249992 S\n0.559099 0.026788 0.811077 O\n0.026788 0.811077 0.559099 O\n0.811077 0.559099 0.026788 O\n0.059099 0.311077 0.526788 O\n0.311077 0.526788 0.059099 O\n0.526788 0.059099 0.311077 O\n0.440698 0.973242 0.188791 O\n0.973242 0.188791 0.440698 O\n0.188791 0.440698 0.973242 O\n0.940698 0.688791 0.473242 O\n0.688791 0.473242 0.940698 O\n0.473242 0.940698 0.688791 O\n0.509606 0.164585 0.617728 O\n0.164585 0.617728 0.509606 O\n0.617728 0.509606 0.164585 O\n0.009607 0.117728 0.664585 O\n0.117728 0.664585 0.009607 O\n0.664585 0.009607 0.117728 O\n0.490385 0.835418 0.382287 O\n0.835418 0.382287 0.490385 O\n0.382287 0.490385 0.835418 O\n0.990385 0.882287 0.335418 O\n0.882287 0.335418 0.990385 O\n0.335418 0.990385 0.882287 O\n0.168319 0.340735 0.837311 O\n0.340735 0.837311 0.168319 O\n0.837311 0.168319 0.340735 O\n0.668319 0.337311 0.840735 O\n0.337311 0.840735 0.668319 O\n0.840735 0.668319 0.337311 O\n0.831651 0.659219 0.162666 O\n0.659219 0.162666 0.831651 O\n0.162666 0.831651 0.659219 O\n0.331651 0.662666 0.159219 O\n0.662666 0.159219 0.331651 O\n0.159219 0.331651 0.662666 O\n0.115844 0.504769 0.708321 O\n0.504769 0.708321 0.115844 O\n0.708321 0.115844 0.504769 O\n0.615844 0.208321 0.004769 O\n0.208321 0.004769 0.615844 O\n0.004769 0.615844 0.208321 O\n0.884244 0.495228 0.291672 O\n0.495228 0.291672 0.884244 O\n0.291672 0.884244 0.495228 O\n0.384244 0.791672 0.995228 O\n0.791672 0.995228 0.384244 O\n0.995228 0.384244 0.791672 O\n0.367794 0.207855 0.818431 O\n0.207855 0.818431 0.367794 O\n0.818431 0.367794 0.207855 O\n0.867794 0.318431 0.707855 O\n0.318431 0.707855 0.867794 O\n0.707855 0.867794 0.318431 O\n0.632117 0.792454 0.181713 O\n0.792454 0.181713 0.632117 O\n0.181713 0.632117 0.792454 O\n0.132117 0.681713 0.292454 O\n0.681713 0.292454 0.132117 O\n0.292454 0.132117 0.681713 O\n",
"nsites": 216,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Co-H-O-S",
"density": 1.4551365196762904,
"density_atomic": 0.09883316503169372,
"volume": 2185.5011921426712,
"volume_molar": 6.093238801032857,
"formula_full": "Co6 H120 C24 S6 O60",
"formula_reduced": "CoH20C4SO10",
"formula_anonymous": "ABC4D10E20",
"energy": -1188.19735372,
"energy_per_atom": -5.500913674629629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.14935372,
"band_gap": 2.5478,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.305000Z",
"spacegroup": 167
},
{
"id": "mp-1200341",
"created_at": "2022-09-04T14:41:14.955384Z",
"structure_string": "P24 S24 N24 Cl96 O48\n1.0\n-15.552683 0.000000 0.488441\n-0.009144 0.000000 -17.469346\n0.000000 -19.448494 0.000000\nP S N Cl O\n24 24 24 96 48\ndirect\n0.953636 0.622694 0.640751 P\n0.046364 0.877306 0.140751 P\n0.046364 0.377306 0.359249 P\n0.953636 0.122694 0.859249 P\n0.380550 0.558581 0.112426 P\n0.619450 0.941419 0.612426 P\n0.619450 0.441419 0.887574 P\n0.380550 0.058581 0.387574 P\n0.277792 0.754352 0.888037 P\n0.722208 0.745648 0.388037 P\n0.722208 0.245648 0.111963 P\n0.277792 0.254352 0.611963 P\n0.548615 0.397484 0.385273 P\n0.451385 0.102516 0.885273 P\n0.451385 0.602516 0.614727 P\n0.548615 0.897484 0.114727 P\n0.122641 0.467548 0.868173 P\n0.877359 0.032452 0.368173 P\n0.877359 0.532452 0.131827 P\n0.122641 0.967548 0.631827 P\n0.777215 0.266762 0.633327 P\n0.222785 0.233238 0.133327 P\n0.222785 0.733238 0.366673 P\n0.777215 0.766762 0.866673 P\n0.132542 0.583920 0.633435 S\n0.867458 0.916080 0.133435 S\n0.867458 0.416080 0.366565 S\n0.132542 0.083920 0.866565 S\n0.195097 0.545004 0.112335 S\n0.804903 0.954996 0.612335 S\n0.804903 0.454996 0.887665 S\n0.195097 0.045004 0.387665 S\n0.462263 0.759585 0.877157 S\n0.537737 0.740415 0.377157 S\n0.537737 0.240415 0.122843 S\n0.462263 0.259585 0.622843 S\n0.365134 0.411045 0.378380 S\n0.634866 0.088955 0.878380 S\n0.634866 0.588955 0.621620 S\n0.365134 0.911045 0.121620 S\n0.306934 0.473530 0.886482 S\n0.693066 0.026470 0.386482 S\n0.693066 0.526470 0.113518 S\n0.306934 0.973530 0.613518 S\n0.962666 0.265549 0.630121 S\n0.037334 0.234451 0.130121 S\n0.037334 0.734451 0.369879 S\n0.962666 0.765549 0.869879 S\n0.042334 0.596373 0.669823 N\n0.957666 0.903627 0.169823 N\n0.957666 0.403627 0.330177 N\n0.042334 0.096373 0.830177 N\n0.286815 0.579199 0.090206 N\n0.713185 0.920801 0.590206 N\n0.713185 0.420801 0.909794 N\n0.286815 0.079199 0.409794 N\n0.372335 0.744061 0.914369 N\n0.627665 0.755939 0.414369 N\n0.627665 0.255939 0.085631 N\n0.372335 0.244061 0.585631 N\n0.457840 0.421289 0.412459 N\n0.542160 0.078711 0.912459 N\n0.542160 0.578711 0.587541 N\n0.457840 0.921289 0.087541 N\n0.215759 0.505065 0.866251 N\n0.784241 0.994935 0.366251 N\n0.784241 0.494935 0.133749 N\n0.215759 0.005065 0.633749 N\n0.869876 0.259258 0.664484 N\n0.130124 0.240742 0.164484 N\n0.130124 0.740742 0.335516 N\n0.869876 0.759258 0.835516 N\n0.177841 0.696240 0.613125 Cl\n0.822159 0.803760 0.113125 Cl\n0.822159 0.303760 0.386875 Cl\n0.177841 0.196240 0.886875 Cl\n0.945875 0.734789 0.622904 Cl\n0.054125 0.765211 0.122904 Cl\n0.054125 0.265211 0.377096 Cl\n0.945875 0.234789 0.877096 Cl\n0.866446 0.598307 0.712011 Cl\n0.133554 0.901693 0.212011 Cl\n0.133554 0.401693 0.287989 Cl\n0.866446 0.098307 0.787989 Cl\n0.912472 0.572595 0.554466 Cl\n0.087528 0.927405 0.054466 Cl\n0.087528 0.427405 0.445534 Cl\n0.912472 0.072595 0.945534 Cl\n0.169920 0.601823 0.204994 Cl\n0.830080 0.898177 0.704994 Cl\n0.830080 0.398177 0.795006 Cl\n0.169920 0.101823 0.295006 Cl\n0.419011 0.604630 0.201804 Cl\n0.580989 0.895370 0.701804 Cl\n0.580989 0.395370 0.798196 Cl\n0.419011 0.104630 0.298196 Cl\n0.459329 0.603042 0.042141 Cl\n0.540671 0.896958 0.542141 Cl\n0.540671 0.396958 0.957859 Cl\n0.459329 0.103042 0.457859 Cl\n0.406252 0.448328 0.119767 Cl\n0.593748 0.051672 0.619767 Cl\n0.593748 0.551672 0.880233 Cl\n0.406252 0.948328 0.380233 Cl\n0.487350 0.877016 0.893465 Cl\n0.512650 0.622984 0.393465 Cl\n0.512650 0.122984 0.106535 Cl\n0.487350 0.377016 0.606535 Cl\n0.242028 0.863187 0.882241 Cl\n0.757972 0.636813 0.382241 Cl\n0.757972 0.136813 0.117759 Cl\n0.242028 0.363187 0.617759 Cl\n0.199450 0.703661 0.955150 Cl\n0.800550 0.796339 0.455150 Cl\n0.800550 0.296339 0.044850 Cl\n0.199450 0.203661 0.544850 Cl\n0.248573 0.708625 0.796997 Cl\n0.751427 0.791375 0.296997 Cl\n0.751427 0.291375 0.203003 Cl\n0.248573 0.208625 0.703003 Cl\n0.330596 0.296025 0.397926 Cl\n0.669404 0.203975 0.897926 Cl\n0.669404 0.703975 0.602074 Cl\n0.330596 0.796025 0.102074 Cl\n0.569341 0.285244 0.387587 Cl\n0.430659 0.214756 0.887587 Cl\n0.430659 0.714756 0.612413 Cl\n0.569341 0.785244 0.112413 Cl\n0.635123 0.445548 0.447400 Cl\n0.364877 0.054452 0.947400 Cl\n0.364877 0.554452 0.552600 Cl\n0.635123 0.945548 0.052600 Cl\n0.579485 0.430068 0.290252 Cl\n0.420515 0.069932 0.790252 Cl\n0.420515 0.569932 0.709748 Cl\n0.579485 0.930068 0.209748 Cl\n0.328794 0.388359 0.812513 Cl\n0.671206 0.111641 0.312513 Cl\n0.671206 0.611641 0.187487 Cl\n0.328794 0.888359 0.687487 Cl\n0.094333 0.397593 0.789754 Cl\n0.905667 0.102407 0.289754 Cl\n0.905667 0.602407 0.210246 Cl\n0.094333 0.897593 0.710246 Cl\n0.041114 0.551739 0.861905 Cl\n0.958886 0.948261 0.361905 Cl\n0.958886 0.448261 0.138095 Cl\n0.041114 0.051739 0.638095 Cl\n0.090842 0.406911 0.951698 Cl\n0.909158 0.093089 0.451698 Cl\n0.909158 0.593089 0.048302 Cl\n0.090842 0.906911 0.548302 Cl\n0.982627 0.383383 0.614880 Cl\n0.017373 0.116617 0.114880 Cl\n0.017373 0.616617 0.385120 Cl\n0.982627 0.883383 0.885120 Cl\n0.745597 0.373909 0.611302 Cl\n0.254403 0.126091 0.111302 Cl\n0.254403 0.626091 0.388698 Cl\n0.745597 0.873909 0.888698 Cl\n0.695610 0.230001 0.704935 Cl\n0.304390 0.269999 0.204935 Cl\n0.304390 0.769999 0.295065 Cl\n0.695610 0.730001 0.795065 Cl\n0.749589 0.206019 0.549350 Cl\n0.250411 0.293981 0.049350 Cl\n0.250411 0.793981 0.450650 Cl\n0.749589 0.706019 0.950650 Cl\n0.191117 0.555446 0.683707 O\n0.808883 0.944554 0.183707 O\n0.808883 0.444554 0.316293 O\n0.191117 0.055446 0.816293 O\n0.125994 0.547297 0.567200 O\n0.874006 0.952703 0.067200 O\n0.874006 0.452703 0.432800 O\n0.125994 0.047297 0.932800 O\n0.132277 0.573170 0.065082 O\n0.867723 0.926830 0.565082 O\n0.867723 0.426830 0.934918 O\n0.132277 0.073170 0.434918 O\n0.193997 0.464819 0.129892 O\n0.806003 0.035181 0.629892 O\n0.806003 0.535181 0.870108 O\n0.193997 0.964819 0.370108 O\n0.527539 0.722632 0.916485 O\n0.472461 0.777368 0.416485 O\n0.472461 0.277368 0.083515 O\n0.527539 0.222632 0.583515 O\n0.459985 0.750954 0.803548 O\n0.540015 0.749046 0.303548 O\n0.540015 0.249046 0.196452 O\n0.459985 0.250954 0.696452 O\n0.305568 0.453918 0.418369 O\n0.694432 0.046082 0.918369 O\n0.694432 0.546082 0.581631 O\n0.305568 0.953918 0.081631 O\n0.365125 0.417990 0.304458 O\n0.634875 0.082010 0.804458 O\n0.634875 0.582010 0.695542 O\n0.365125 0.917990 0.195542 O\n0.371372 0.532096 0.872481 O\n0.628628 0.967904 0.372481 O\n0.628628 0.467904 0.127519 O\n0.371372 0.032096 0.627519 O\n0.307447 0.434269 0.951792 O\n0.692553 0.065731 0.451792 O\n0.692553 0.565731 0.048208 O\n0.307447 0.934269 0.548208 O\n0.025113 0.246003 0.681206 O\n0.974887 0.253997 0.181206 O\n0.974887 0.753997 0.318794 O\n0.025113 0.746003 0.818794 O\n0.966492 0.231657 0.562637 O\n0.033508 0.268343 0.062637 O\n0.033508 0.768343 0.437363 O\n0.966492 0.731657 0.937363 O\n",
"nsites": 216,
"nelements": 5,
"elements": [
"P",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-S",
"density": 1.8919523864709218,
"density_atomic": 0.04087696733611887,
"volume": 5284.149340725247,
"volume_molar": 14.73235700310585,
"formula_full": "P24 S24 N24 Cl96 O48",
"formula_reduced": "PSN(Cl2O)2",
"formula_anonymous": "ABCD2E4",
"energy": -1085.26426747,
"energy_per_atom": -5.0243716086574075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -984.68026747,
"band_gap": 3.9977,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.942000Z",
"spacegroup": 14
},
{
"id": "mp-1205213",
"created_at": "2022-09-04T14:47:39.371248Z",
"structure_string": "Si72 O144\n1.0\n14.436278 0.000000 0.000000\n-0.000000 14.509300 0.000000\n0.000000 0.000000 19.188616\nSi O\n72 144\ndirect\n0.260806 0.000000 0.232920 Si\n0.739194 0.000000 0.232920 Si\n0.260806 0.000000 0.767080 Si\n0.739194 0.000000 0.767080 Si\n0.275530 0.796164 0.197273 Si\n0.724470 0.203836 0.197273 Si\n0.275530 0.203836 0.802727 Si\n0.724470 0.796164 0.802727 Si\n0.724470 0.203836 0.802727 Si\n0.275530 0.796164 0.802727 Si\n0.724470 0.796164 0.197273 Si\n0.275530 0.203836 0.197273 Si\n0.388423 0.684655 0.080791 Si\n0.611577 0.315345 0.080791 Si\n0.388423 0.315345 0.919209 Si\n0.611577 0.684655 0.919209 Si\n0.611577 0.315345 0.919209 Si\n0.388423 0.684655 0.919209 Si\n0.611577 0.684655 0.080791 Si\n0.388423 0.315345 0.080791 Si\n0.390287 0.000000 0.349829 Si\n0.609713 0.000000 0.349829 Si\n0.390287 0.000000 0.650171 Si\n0.609713 0.000000 0.650171 Si\n0.350899 0.812672 0.424288 Si\n0.649101 0.187328 0.424288 Si\n0.350899 0.187328 0.575712 Si\n0.649101 0.812672 0.575712 Si\n0.649101 0.187328 0.575712 Si\n0.350899 0.812672 0.575712 Si\n0.649101 0.812672 0.424288 Si\n0.350899 0.187328 0.424288 Si\n0.398124 0.696533 0.306992 Si\n0.601876 0.303467 0.306992 Si\n0.398124 0.303467 0.693008 Si\n0.601876 0.696533 0.693008 Si\n0.601876 0.303467 0.693008 Si\n0.398124 0.696533 0.693008 Si\n0.601876 0.696533 0.306992 Si\n0.398124 0.303467 0.306992 Si\n0.299599 0.500000 0.133369 Si\n0.700401 0.500000 0.133369 Si\n0.299599 0.500000 0.866631 Si\n0.700401 0.500000 0.866631 Si\n0.390983 0.500000 0.280093 Si\n0.609017 0.500000 0.280093 Si\n0.390983 0.500000 0.719907 Si\n0.609017 0.500000 0.719907 Si\n0.107508 0.000000 0.358130 Si\n0.892492 0.000000 0.358130 Si\n0.107508 0.000000 0.641870 Si\n0.892492 0.000000 0.641870 Si\n0.139733 0.798697 0.421835 Si\n0.860267 0.201303 0.421835 Si\n0.139733 0.201303 0.578164 Si\n0.860267 0.798697 0.578164 Si\n0.860267 0.201303 0.578164 Si\n0.139733 0.798697 0.578164 Si\n0.860267 0.798697 0.421835 Si\n0.139733 0.201303 0.421835 Si\n0.103664 0.701540 0.273208 Si\n0.896336 0.298460 0.273208 Si\n0.103664 0.298460 0.726792 Si\n0.896336 0.701540 0.726792 Si\n0.896336 0.298460 0.726792 Si\n0.103664 0.701540 0.726792 Si\n0.896336 0.701540 0.273208 Si\n0.103664 0.298460 0.273208 Si\n0.108515 0.500000 0.222175 Si\n0.891485 0.500000 0.222175 Si\n0.108515 0.500000 0.777825 Si\n0.891485 0.500000 0.777825 Si\n0.255889 0.906106 0.186217 O\n0.744111 0.093894 0.186217 O\n0.255889 0.093894 0.813783 O\n0.744111 0.906106 0.813783 O\n0.744111 0.093894 0.813783 O\n0.255889 0.906106 0.813783 O\n0.744111 0.906106 0.186217 O\n0.255889 0.093894 0.186217 O\n0.364132 0.000000 0.267951 O\n0.635868 0.000000 0.267951 O\n0.364132 0.000000 0.732049 O\n0.635868 0.000000 0.732049 O\n0.331433 0.759172 0.128742 O\n0.668567 0.240828 0.128742 O\n0.331433 0.240828 0.871258 O\n0.668567 0.759172 0.871258 O\n0.668567 0.240828 0.871258 O\n0.331433 0.759172 0.871258 O\n0.668567 0.759172 0.128742 O\n0.331433 0.240828 0.128742 O\n0.341914 0.774546 0.264076 O\n0.658086 0.225454 0.264076 O\n0.341914 0.225454 0.735924 O\n0.658086 0.774546 0.735924 O\n0.658086 0.225454 0.735924 O\n0.341914 0.774546 0.735924 O\n0.658086 0.774546 0.264076 O\n0.341914 0.225454 0.264076 O\n0.384730 0.719056 0.000000 O\n0.615270 0.280944 0.000000 O\n0.384730 0.280944 0.000000 O\n0.615270 0.719056 0.000000 O\n0.326915 0.590121 0.087000 O\n0.673085 0.409879 0.087000 O\n0.326915 0.409879 0.913000 O\n0.673085 0.590121 0.913000 O\n0.673085 0.409879 0.913000 O\n0.326915 0.590121 0.913000 O\n0.673085 0.590121 0.087000 O\n0.326915 0.409879 0.087000 O\n0.500000 0.000000 0.361561 O\n0.500000 0.000000 0.638439 O\n0.345007 0.910122 0.384913 O\n0.654993 0.089878 0.384913 O\n0.345007 0.089878 0.615087 O\n0.654993 0.910122 0.615087 O\n0.654993 0.089878 0.615087 O\n0.345007 0.910122 0.615087 O\n0.654993 0.910122 0.384913 O\n0.345007 0.089878 0.384913 O\n0.247739 0.771707 0.427903 O\n0.752261 0.228293 0.427903 O\n0.247739 0.228293 0.572097 O\n0.752261 0.771707 0.572097 O\n0.752261 0.228293 0.572097 O\n0.247739 0.771707 0.572097 O\n0.752261 0.771707 0.427903 O\n0.247739 0.228293 0.427903 O\n0.411026 0.734454 0.385466 O\n0.588974 0.265546 0.385466 O\n0.411026 0.265546 0.614534 O\n0.588974 0.734454 0.614534 O\n0.588974 0.265546 0.614534 O\n0.411026 0.734454 0.614534 O\n0.588974 0.734454 0.385466 O\n0.411026 0.265546 0.385466 O\n0.500000 0.685972 0.271201 O\n0.500000 0.314028 0.271201 O\n0.500000 0.314028 0.728799 O\n0.500000 0.685972 0.728799 O\n0.500000 0.500000 0.300363 O\n0.500000 0.500000 0.699637 O\n0.373858 0.500000 0.197101 O\n0.626142 0.500000 0.197101 O\n0.373858 0.500000 0.802899 O\n0.626142 0.500000 0.802899 O\n0.346305 0.595899 0.309840 O\n0.653695 0.404101 0.309840 O\n0.346305 0.404101 0.690160 O\n0.653695 0.595899 0.690160 O\n0.653695 0.404101 0.690160 O\n0.346305 0.595899 0.690160 O\n0.653695 0.595899 0.309840 O\n0.346305 0.404101 0.309840 O\n0.396098 0.829770 0.500000 O\n0.603902 0.170230 0.500000 O\n0.396098 0.170230 0.500000 O\n0.603902 0.829770 0.500000 O\n0.500000 0.673102 0.101900 O\n0.500000 0.326898 0.101900 O\n0.500000 0.326898 0.898100 O\n0.500000 0.673102 0.898100 O\n0.177094 0.000000 0.290821 O\n0.822906 0.000000 0.290821 O\n0.177094 0.000000 0.709179 O\n0.822906 0.000000 0.709179 O\n0.176370 0.748430 0.217963 O\n0.823630 0.251570 0.217963 O\n0.176370 0.251570 0.782037 O\n0.823630 0.748430 0.782037 O\n0.823630 0.251570 0.782037 O\n0.176370 0.748430 0.782037 O\n0.823630 0.748430 0.217963 O\n0.176370 0.251570 0.217963 O\n0.000000 0.000000 0.331002 O\n0.000000 0.000000 0.668998 O\n0.124699 0.908346 0.405960 O\n0.875301 0.091653 0.405960 O\n0.124699 0.091653 0.594040 O\n0.875301 0.908346 0.594040 O\n0.875301 0.091653 0.594040 O\n0.124699 0.908346 0.594040 O\n0.875301 0.908346 0.405960 O\n0.124699 0.091653 0.405960 O\n0.104605 0.739070 0.354163 O\n0.895395 0.260930 0.354163 O\n0.104605 0.260930 0.645837 O\n0.895395 0.739070 0.645837 O\n0.895395 0.260930 0.645837 O\n0.104605 0.739070 0.645837 O\n0.895395 0.739070 0.354163 O\n0.104605 0.260930 0.354163 O\n0.000000 0.722182 0.243082 O\n0.000000 0.277818 0.243082 O\n0.000000 0.277818 0.756918 O\n0.000000 0.722182 0.756918 O\n0.000000 0.500000 0.192349 O\n0.000000 0.500000 0.807651 O\n0.190538 0.500000 0.160724 O\n0.809462 0.500000 0.160724 O\n0.190538 0.500000 0.839276 O\n0.809462 0.500000 0.839276 O\n0.122811 0.590401 0.271975 O\n0.877189 0.409599 0.271975 O\n0.122811 0.409599 0.728025 O\n0.877189 0.590401 0.728025 O\n0.877189 0.409599 0.728025 O\n0.122811 0.590401 0.728025 O\n0.877189 0.590401 0.271975 O\n0.122811 0.409599 0.271975 O\n0.096237 0.775697 0.500000 O\n0.903763 0.224303 0.500000 O\n0.096237 0.224303 0.500000 O\n0.903763 0.775697 0.500000 O\n",
"nsites": 216,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7872991578818958,
"density_atomic": 0.0537413289963293,
"volume": 4019.2530410767004,
"volume_molar": 11.205790538621274,
"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1793.3448158800002,
"energy_per_atom": -8.302522295740742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1694.41681588,
"band_gap": 5.3649,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.073000Z",
"spacegroup": 47
},
{
"id": "mp-1198167",
"created_at": "2022-09-04T14:39:07.155305Z",
"structure_string": "Na16 H112 C8 O80\n1.0\n-0.000000 0.000000 7.065866\n14.638410 0.000000 -0.000000\n0.000000 19.429259 0.000000\nNa H C O\n16 112 8 80\ndirect\n0.448015 0.011414 0.228496 Na\n0.551985 0.511414 0.271504 Na\n0.051985 0.988586 0.728496 Na\n0.948015 0.488586 0.771504 Na\n0.551985 0.988586 0.771504 Na\n0.448015 0.488586 0.728496 Na\n0.948015 0.011414 0.271504 Na\n0.051985 0.511414 0.228496 Na\n0.147594 0.948007 0.055321 Na\n0.852406 0.448007 0.444679 Na\n0.352406 0.051993 0.555321 Na\n0.647594 0.551993 0.944679 Na\n0.852406 0.051993 0.944679 Na\n0.147594 0.551993 0.555321 Na\n0.647594 0.948007 0.444679 Na\n0.352406 0.448007 0.055321 Na\n0.509404 0.038151 0.077333 H\n0.490596 0.538151 0.422667 H\n0.990596 0.961849 0.577333 H\n0.009404 0.461849 0.922667 H\n0.490596 0.961849 0.922667 H\n0.509404 0.461849 0.577333 H\n0.009404 0.038151 0.422667 H\n0.990596 0.538151 0.077333 H\n0.509477 0.932065 0.097136 H\n0.490523 0.432065 0.402864 H\n0.990523 0.067935 0.597136 H\n0.009477 0.567935 0.902864 H\n0.490523 0.067935 0.902864 H\n0.509477 0.567935 0.597136 H\n0.009477 0.932065 0.402864 H\n0.990523 0.432065 0.097136 H\n0.352443 0.657280 0.209547 H\n0.647557 0.157280 0.290453 H\n0.147557 0.342720 0.709547 H\n0.852443 0.842720 0.790453 H\n0.647557 0.342720 0.790453 H\n0.352443 0.842720 0.709547 H\n0.852443 0.657280 0.290453 H\n0.147557 0.157280 0.209547 H\n0.722515 0.168606 0.213588 H\n0.277485 0.668606 0.286412 H\n0.777485 0.831394 0.713588 H\n0.222515 0.331394 0.786412 H\n0.277485 0.831394 0.786412 H\n0.722515 0.331394 0.713588 H\n0.222515 0.168606 0.286412 H\n0.777485 0.668606 0.213588 H\n0.168125 0.868029 0.209878 H\n0.831875 0.368029 0.290122 H\n0.331875 0.131971 0.709878 H\n0.668125 0.631971 0.790122 H\n0.831875 0.131971 0.790122 H\n0.168125 0.631971 0.709878 H\n0.668125 0.868029 0.290122 H\n0.331875 0.368029 0.209878 H\n0.226927 0.652879 0.786156 H\n0.773073 0.152879 0.713844 H\n0.273073 0.347121 0.286156 H\n0.726927 0.847121 0.213844 H\n0.773073 0.347121 0.213844 H\n0.226927 0.847121 0.286156 H\n0.726927 0.652879 0.713844 H\n0.273073 0.152879 0.786156 H\n0.231532 0.769400 0.124281 H\n0.768468 0.269400 0.375719 H\n0.268468 0.230600 0.624281 H\n0.731532 0.730600 0.875719 H\n0.768468 0.230600 0.875719 H\n0.231532 0.730600 0.624281 H\n0.731532 0.769400 0.375719 H\n0.268468 0.269400 0.124281 H\n0.006256 0.785511 0.131373 H\n0.993744 0.285511 0.368627 H\n0.493744 0.214489 0.631373 H\n0.506256 0.714489 0.868627 H\n0.993744 0.214489 0.868627 H\n0.006256 0.714489 0.631373 H\n0.506256 0.785511 0.368627 H\n0.493744 0.285511 0.131373 H\n0.389984 0.643483 0.042540 H\n0.610016 0.143483 0.457460 H\n0.110016 0.356517 0.542540 H\n0.889984 0.856517 0.957460 H\n0.610016 0.356517 0.957460 H\n0.389984 0.856517 0.542540 H\n0.889984 0.643483 0.457460 H\n0.110016 0.143483 0.042540 H\n0.277694 0.629011 0.973037 H\n0.722306 0.129011 0.526963 H\n0.222306 0.370989 0.473037 H\n0.777694 0.870989 0.026963 H\n0.722306 0.370989 0.026963 H\n0.277694 0.870989 0.473037 H\n0.777694 0.629011 0.526963 H\n0.222306 0.129011 0.973037 H\n0.814961 0.004083 0.146423 H\n0.185039 0.504083 0.353577 H\n0.685039 0.995917 0.646423 H\n0.314961 0.495917 0.853577 H\n0.185039 0.995917 0.853577 H\n0.814961 0.495917 0.646423 H\n0.314961 0.004083 0.353577 H\n0.685039 0.504083 0.146423 H\n0.541471 0.585427 0.136817 H\n0.458529 0.085427 0.363183 H\n0.958529 0.414573 0.636817 H\n0.041471 0.914573 0.863183 H\n0.458529 0.414573 0.863183 H\n0.541471 0.914573 0.636817 H\n0.041471 0.585427 0.363183 H\n0.958529 0.085427 0.136817 H\n0.842527 0.665742 0.068900 H\n0.157473 0.165742 0.431100 H\n0.657473 0.334258 0.568900 H\n0.342527 0.834258 0.931100 H\n0.157473 0.334258 0.931100 H\n0.842527 0.834258 0.568900 H\n0.342527 0.665742 0.431100 H\n0.657473 0.165742 0.068900 H\n0.053382 0.347127 0.003657 H\n0.946618 0.847127 0.496343 H\n0.446618 0.652873 0.503656 H\n0.553382 0.152873 0.996344 H\n0.946618 0.652873 0.996344 H\n0.053382 0.152873 0.503656 H\n0.553382 0.347127 0.496343 H\n0.446618 0.847127 0.003657 H\n0.900980 0.256708 0.113034 C\n0.099020 0.756708 0.386966 C\n0.599020 0.743292 0.613034 C\n0.400980 0.243292 0.886966 C\n0.099020 0.743292 0.886966 C\n0.900980 0.243292 0.613034 C\n0.400980 0.256708 0.386966 C\n0.599020 0.756708 0.113034 C\n0.451413 0.992028 0.108747 O\n0.548587 0.492028 0.391253 O\n0.048587 0.007971 0.608747 O\n0.951413 0.507972 0.891253 O\n0.548587 0.007971 0.891253 O\n0.451413 0.507972 0.608747 O\n0.951413 0.992028 0.391253 O\n0.048587 0.492028 0.108747 O\n0.700396 0.123269 0.251239 O\n0.299604 0.623269 0.248761 O\n0.799604 0.876731 0.751239 O\n0.200396 0.376731 0.748761 O\n0.299604 0.876731 0.748761 O\n0.700396 0.376731 0.751239 O\n0.200396 0.123269 0.248761 O\n0.799604 0.623269 0.251239 O\n0.197206 0.897812 0.255015 O\n0.802794 0.397812 0.244985 O\n0.302794 0.102188 0.755015 O\n0.697206 0.602188 0.744985 O\n0.802794 0.102188 0.744985 O\n0.197206 0.602188 0.755015 O\n0.697206 0.897812 0.244985 O\n0.302794 0.397812 0.255015 O\n0.131258 0.816089 0.130899 O\n0.868742 0.316089 0.369101 O\n0.368742 0.183911 0.630899 O\n0.631258 0.683911 0.869101 O\n0.868742 0.183911 0.869101 O\n0.131258 0.683911 0.630899 O\n0.631258 0.816089 0.369101 O\n0.368742 0.316089 0.130899 O\n0.628370 0.400148 0.995768 O\n0.371630 0.900148 0.504232 O\n0.871630 0.599852 0.495768 O\n0.128370 0.099852 0.004232 O\n0.371630 0.599852 0.004232 O\n0.628370 0.099852 0.495768 O\n0.128370 0.400148 0.504232 O\n0.871630 0.900148 0.995768 O\n0.550584 0.518507 0.144631 O\n0.449416 0.018507 0.355369 O\n0.949416 0.481493 0.644631 O\n0.050584 0.981493 0.855369 O\n0.449416 0.481493 0.855369 O\n0.550584 0.981493 0.644631 O\n0.050584 0.518507 0.355369 O\n0.949416 0.018507 0.144631 O\n0.130957 0.378972 0.967781 O\n0.869043 0.878972 0.532219 O\n0.369043 0.621028 0.467781 O\n0.630957 0.121028 0.032219 O\n0.869043 0.621028 0.032219 O\n0.130957 0.121028 0.467781 O\n0.630957 0.378972 0.532219 O\n0.369043 0.878972 0.967781 O\n0.045682 0.202889 0.122857 O\n0.954318 0.702889 0.377142 O\n0.454318 0.797111 0.622857 O\n0.545682 0.297111 0.877143 O\n0.954318 0.797111 0.877143 O\n0.045682 0.297111 0.622857 O\n0.545682 0.202889 0.377142 O\n0.454318 0.702889 0.122857 O\n0.913994 0.326165 0.071878 O\n0.086006 0.826165 0.428122 O\n0.586006 0.673835 0.571878 O\n0.413994 0.173835 0.928122 O\n0.086006 0.673835 0.928122 O\n0.913994 0.173835 0.571878 O\n0.413994 0.326165 0.428122 O\n0.586006 0.826165 0.071878 O\n0.240163 0.259962 0.856162 O\n0.759837 0.759962 0.643838 O\n0.259837 0.740038 0.356162 O\n0.740163 0.240038 0.143838 O\n0.759837 0.740038 0.143838 O\n0.240163 0.240038 0.356162 O\n0.740163 0.259962 0.643838 O\n0.259837 0.759962 0.856162 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Na",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O",
"density": 1.5342285962183722,
"density_atomic": 0.10748261140632383,
"volume": 2009.6273915735123,
"volume_molar": 5.602897697781172,
"formula_full": "Na16 H112 C8 O80",
"formula_reduced": "Na2H14CO10",
"formula_anonymous": "AB2C10D14",
"energy": -1181.90403158,
"energy_per_atom": -5.471777923981482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1126.94403158,
"band_gap": 4.197,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.271000Z",
"spacegroup": 61
},
{
"id": "mp-1204057",
"created_at": "2022-09-04T14:41:08.915974Z",
"structure_string": "Si72 O144\n1.0\n-7.233917 -12.529512 0.000033\n-7.233851 12.529474 -0.000017\n0.000029 0.000051 -25.354052\nSi O\n72 144\ndirect\n0.666673 0.333325 0.062901 Si\n0.333349 0.666675 0.062901 Si\n0.333335 0.666675 0.937099 Si\n0.666660 0.333325 0.937099 Si\n0.468752 0.234374 0.135801 Si\n0.765627 0.531249 0.135801 Si\n0.765635 0.234367 0.135800 Si\n0.234377 0.765626 0.135801 Si\n0.234378 0.468751 0.135801 Si\n0.531268 0.765633 0.135800 Si\n0.531252 0.765628 0.864196 Si\n0.234373 0.468751 0.864199 Si\n0.234367 0.765632 0.864203 Si\n0.765624 0.234372 0.864196 Si\n0.765622 0.531249 0.864199 Si\n0.468735 0.234368 0.864203 Si\n0.390206 0.000000 0.160811 Si\n0.609797 0.609795 0.160811 Si\n0.000002 0.390205 0.160811 Si\n0.609797 1.000000 0.160812 Si\n0.390205 0.390204 0.160811 Si\n0.000001 0.609796 0.160811 Si\n0.609794 1.000000 0.839188 Si\n0.390202 0.390204 0.839189 Si\n-0.000001 0.609796 0.839189 Si\n0.390202 0.000000 0.839189 Si\n0.609795 0.609795 0.839188 Si\n0.000000 0.390205 0.839188 Si\n0.666676 0.333324 0.210763 Si\n0.333351 0.666676 0.210763 Si\n0.333324 0.666675 0.789237 Si\n0.666649 0.333325 0.789237 Si\n0.666674 0.333325 0.339370 Si\n0.333350 0.666675 0.339370 Si\n0.333325 0.666676 0.660629 Si\n0.666650 0.333324 0.660629 Si\n0.390165 0.000000 0.287611 Si\n0.609837 0.609838 0.287612 Si\n-0.000001 0.390162 0.287612 Si\n0.609838 1.000000 0.287611 Si\n0.390164 0.390164 0.287611 Si\n0.000000 0.609836 0.287611 Si\n0.609835 1.000000 0.712388 Si\n0.390163 0.390162 0.712388 Si\n0.000001 0.609838 0.712388 Si\n0.390162 0.000000 0.712389 Si\n0.609836 0.609836 0.712388 Si\n0.000000 0.390164 0.712388 Si\n0.421278 0.210639 0.345838 Si\n0.789362 0.578723 0.345837 Si\n0.789365 0.210635 0.345838 Si\n0.210640 0.789361 0.345838 Si\n0.210639 0.421277 0.345837 Si\n0.578730 0.789365 0.345838 Si\n0.578722 0.789361 0.654162 Si\n0.210638 0.421277 0.654163 Si\n0.210635 0.789365 0.654162 Si\n0.789360 0.210639 0.654162 Si\n0.789361 0.578723 0.654163 Si\n0.421270 0.210635 0.654162 Si\n0.254402 0.127202 0.439980 Si\n0.872799 0.745598 0.439981 Si\n0.872801 0.127201 0.439983 Si\n0.127201 0.872798 0.439980 Si\n0.127202 0.254402 0.439981 Si\n0.745600 0.872799 0.439983 Si\n0.745598 0.872799 0.560020 Si\n0.127200 0.254402 0.560019 Si\n0.127199 0.872799 0.560018 Si\n0.872799 0.127201 0.560020 Si\n0.872798 0.745598 0.560019 Si\n0.254401 0.127201 0.560018 Si\n0.666678 0.333312 -0.000000 O\n0.333366 0.666688 -0.000000 O\n0.543439 0.271714 0.083204 O\n0.728286 0.456561 0.083203 O\n0.728290 0.271711 0.083202 O\n0.271725 0.728286 0.083204 O\n0.271725 0.543439 0.083203 O\n0.456578 0.728289 0.083202 O\n0.456566 0.728289 0.916792 O\n0.271713 0.543439 0.916797 O\n0.271712 0.728286 0.916802 O\n0.728277 0.271711 0.916792 O\n0.728274 0.456561 0.916797 O\n0.543426 0.271714 0.916802 O\n0.393827 0.105245 0.135536 O\n0.711419 0.606168 0.135537 O\n0.894765 0.288579 0.135535 O\n0.288582 0.894755 0.135536 O\n0.105251 0.393832 0.135537 O\n0.606186 0.711421 0.135535 O\n0.606184 0.894761 0.135535 O\n0.288582 0.393826 0.135536 O\n0.105249 0.711418 0.135537 O\n0.711423 0.105239 0.135535 O\n0.894755 0.606174 0.135536 O\n0.393831 0.288582 0.135537 O\n0.606174 0.894755 0.864463 O\n0.288581 0.393833 0.864464 O\n0.105236 0.711420 0.864466 O\n0.711419 0.105245 0.864463 O\n0.894748 0.606167 0.864464 O\n0.393816 0.288580 0.864466 O\n0.393819 0.105241 0.864466 O\n0.711418 0.606174 0.864464 O\n0.894752 0.288582 0.864463 O\n0.288578 0.894759 0.864466 O\n0.105244 0.393826 0.864464 O\n0.606170 0.711418 0.864463 O\n0.543765 0.271876 0.189094 O\n0.728124 0.456236 0.189094 O\n0.728127 0.271873 0.189092 O\n0.271889 0.728124 0.189094 O\n0.271888 0.543764 0.189094 O\n0.456254 0.728127 0.189092 O\n0.456236 0.728124 0.810904 O\n0.271877 0.543765 0.810906 O\n0.271873 0.728126 0.810910 O\n0.728112 0.271876 0.810904 O\n0.728112 0.456235 0.810906 O\n0.543747 0.271874 0.810910 O\n0.666689 0.333311 0.274566 O\n0.333378 0.666689 0.274566 O\n0.333310 0.666689 0.725434 O\n0.666621 0.333311 0.725434 O\n0.376447 0.000000 0.224159 O\n0.623555 0.623555 0.224159 O\n0.000000 0.376445 0.224159 O\n0.623554 1.000000 0.224160 O\n0.376445 0.376445 0.224159 O\n0.000000 0.623555 0.224159 O\n0.623553 1.000000 0.775840 O\n0.376445 0.376445 0.775841 O\n0.000000 0.623555 0.775841 O\n0.376446 0.000000 0.775841 O\n0.623554 0.623554 0.775841 O\n1.000000 0.376446 0.775841 O\n0.499999 0.000000 0.146043 O\n0.499999 0.500000 0.146043 O\n0.999999 0.500000 0.146043 O\n0.500002 1.000000 0.853957 O\n0.500001 0.500000 0.853957 O\n0.000001 0.500000 0.853957 O\n0.499998 0.000000 0.302097 O\n0.499999 0.500000 0.302097 O\n0.999999 0.500000 0.302097 O\n0.500001 1.000000 0.697903 O\n0.500001 0.500000 0.697903 O\n0.000001 0.500000 0.697903 O\n0.393608 0.105367 0.311499 O\n0.711760 0.606390 0.311499 O\n0.894634 0.288239 0.311498 O\n0.288241 0.894633 0.311499 O\n0.105370 0.393610 0.311499 O\n0.606395 0.711761 0.311498 O\n0.606394 0.894633 0.311498 O\n0.288241 0.393607 0.311498 O\n0.105369 0.711758 0.311499 O\n0.711761 0.105367 0.311498 O\n0.894633 0.606393 0.311498 O\n0.393610 0.288242 0.311499 O\n0.606392 0.894633 0.688501 O\n0.288240 0.393610 0.688501 O\n0.105365 0.711760 0.688502 O\n0.711758 0.105367 0.688501 O\n0.894630 0.606390 0.688501 O\n0.393605 0.288240 0.688502 O\n0.393606 0.105367 0.688502 O\n0.711760 0.606393 0.688501 O\n0.894632 0.288242 0.688501 O\n0.288239 0.894633 0.688502 O\n0.105367 0.393607 0.688501 O\n0.606390 0.711758 0.688501 O\n0.546336 0.273164 0.362228 O\n0.726837 0.453665 0.362228 O\n0.726837 0.273163 0.362240 O\n0.273172 0.726836 0.362228 O\n0.273172 0.546335 0.362228 O\n0.453675 0.726837 0.362240 O\n0.453665 0.726837 0.637772 O\n0.273163 0.546335 0.637772 O\n0.273163 0.726837 0.637760 O\n0.726828 0.273163 0.637772 O\n0.726828 0.453665 0.637772 O\n0.546326 0.273163 0.637760 O\n0.354808 0.177405 0.400306 O\n0.822596 0.645192 0.400306 O\n0.822601 0.177399 0.400307 O\n0.177403 0.822595 0.400306 O\n0.177404 0.354808 0.400306 O\n0.645203 0.822601 0.400307 O\n0.645192 0.822595 0.599694 O\n0.177404 0.354808 0.599694 O\n0.177398 0.822601 0.599693 O\n0.822597 0.177405 0.599694 O\n0.822597 0.645192 0.599694 O\n0.354797 0.177399 0.599693 O\n0.181279 1.000000 0.429745 O\n0.818723 0.818721 0.429744 O\n0.000003 0.181279 0.429744 O\n0.818724 0.000000 0.429744 O\n0.181279 0.181278 0.429744 O\n0.000001 0.818722 0.429744 O\n0.818721 0.000000 0.570256 O\n0.181277 0.181279 0.570255 O\n0.999998 0.818721 0.570255 O\n0.181276 1.000000 0.570255 O\n0.818721 0.818721 0.570256 O\n-0.000000 0.181279 0.570256 O\n0.301097 0.150549 0.499999 O\n0.849451 0.698902 0.500000 O\n0.849452 0.150549 0.500001 O\n0.150548 0.849451 0.499999 O\n0.150549 0.301098 0.500000 O\n0.698903 0.849451 0.500001 O\n",
"nsites": 216,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5630043592817262,
"density_atomic": 0.046997130348565126,
"volume": 4596.025297672131,
"volume_molar": 12.813847814399294,
"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1805.1828265000004,
"energy_per_atom": -8.357327900462964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1706.2548265,
"band_gap": 5.5444,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.610000Z",
"spacegroup": 191
},
{
"id": "mp-1198719",
"created_at": "2022-09-04T14:39:42.143018Z",
"structure_string": "K6 Al10 P16 H84 O100\n1.0\n-4.385923 -7.596642 0.000000\n-8.771846 0.000000 0.000000\n-4.385923 -2.532214 -32.012200\nK Al P H O\n6 10 16 84 100\ndirect\n0.750000 0.172439 0.750000 K\n0.327561 0.750000 0.750000 K\n0.172439 0.327561 0.750000 K\n0.672439 0.250000 0.250000 K\n0.827561 0.672439 0.250000 K\n0.250000 0.827561 0.250000 K\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.048877 0.048877 0.853368 Al\n0.548877 0.548877 0.353368 Al\n0.951123 0.951123 0.146632 Al\n0.451123 0.451123 0.646632 Al\n0.702702 0.702702 0.891895 Al\n0.202702 0.202702 0.391895 Al\n0.297298 0.297298 0.108105 Al\n0.797298 0.797298 0.608105 Al\n0.775351 0.443739 0.819324 P\n0.961585 0.775351 0.819324 P\n0.443739 0.961585 0.819324 P\n0.943739 0.275351 0.319324 P\n0.461585 0.943739 0.319324 P\n0.275351 0.461585 0.319324 P\n0.224649 0.556261 0.180676 P\n0.038415 0.224649 0.180676 P\n0.556261 0.038415 0.180676 P\n0.056261 0.724649 0.680676 P\n0.538415 0.056261 0.680676 P\n0.724649 0.538415 0.680676 P\n0.364784 0.364784 0.905647 P\n0.864784 0.864784 0.405647 P\n0.635216 0.635216 0.094353 P\n0.135216 0.135216 0.594353 P\n0.435557 0.214185 0.831668 H\n0.518590 0.435557 0.831668 H\n0.214185 0.518590 0.831668 H\n0.714185 0.935557 0.331668 H\n0.018590 0.714185 0.331668 H\n0.935557 0.018590 0.331668 H\n0.564443 0.785815 0.168332 H\n0.481410 0.564443 0.168332 H\n0.785815 0.481410 0.168332 H\n0.285815 0.064443 0.668332 H\n0.981410 0.285815 0.668332 H\n0.064443 0.981410 0.668332 H\n0.171731 0.190348 0.900412 H\n0.737509 0.171731 0.900412 H\n0.190348 0.737509 0.900412 H\n0.690348 0.671731 0.400412 H\n0.237509 0.690348 0.400412 H\n0.671731 0.237509 0.400412 H\n0.828269 0.809652 0.099588 H\n0.262491 0.828269 0.099588 H\n0.809652 0.262491 0.099588 H\n0.309652 0.328269 0.599588 H\n0.762491 0.309652 0.599588 H\n0.328269 0.762491 0.599588 H\n0.972836 0.324251 0.887585 H\n0.815328 0.972836 0.887585 H\n0.324251 0.815328 0.887585 H\n0.824251 0.472836 0.387585 H\n0.315328 0.824251 0.387585 H\n0.472836 0.315328 0.387585 H\n0.027164 0.675749 0.112415 H\n0.184672 0.027164 0.112415 H\n0.675749 0.184672 0.112415 H\n0.175749 0.527164 0.612415 H\n0.684672 0.175749 0.612415 H\n0.527164 0.684672 0.612415 H\n0.676025 0.878814 0.955049 H\n0.490112 0.676025 0.955049 H\n0.878814 0.490112 0.955049 H\n0.378814 0.176025 0.455049 H\n0.990112 0.378814 0.455049 H\n0.176025 0.990112 0.455049 H\n0.323975 0.121186 0.044951 H\n0.509888 0.323975 0.044951 H\n0.121186 0.509888 0.044951 H\n0.621186 0.823975 0.544951 H\n0.009888 0.621186 0.544951 H\n0.823975 0.009888 0.544951 H\n0.516446 0.009794 0.923825 H\n0.549935 0.516446 0.923825 H\n0.009794 0.549935 0.923825 H\n0.509794 0.016446 0.423825 H\n0.049935 0.509794 0.423825 H\n0.016446 0.049935 0.423825 H\n0.483554 0.990206 0.076175 H\n0.450065 0.483554 0.076175 H\n0.990206 0.450065 0.076175 H\n0.490206 0.983554 0.576175 H\n0.950065 0.490206 0.576175 H\n0.983554 0.950065 0.576175 H\n0.281639 0.159759 0.972643 H\n0.585959 0.281639 0.972643 H\n0.159759 0.585959 0.972643 H\n0.659759 0.781639 0.472643 H\n0.085959 0.659759 0.472643 H\n0.781639 0.085959 0.472643 H\n0.718361 0.840241 0.027357 H\n0.414041 0.718361 0.027357 H\n0.840241 0.414041 0.027357 H\n0.340241 0.218361 0.527357 H\n0.914041 0.340241 0.527357 H\n0.218361 0.914041 0.527357 H\n0.310395 0.891040 0.998193 H\n0.800372 0.310395 0.998193 H\n0.891040 0.800372 0.998193 H\n0.391040 0.810395 0.498193 H\n0.300372 0.391040 0.498193 H\n0.810395 0.300372 0.498193 H\n0.689605 0.108960 0.001807 H\n0.199628 0.689605 0.001807 H\n0.108960 0.199628 0.001807 H\n0.608960 0.189605 0.501807 H\n0.699628 0.608960 0.501807 H\n0.189605 0.699628 0.501807 H\n0.838074 0.533204 0.783131 O\n0.845591 0.838074 0.783131 O\n0.533204 0.845591 0.783131 O\n0.033204 0.338074 0.283131 O\n0.345591 0.033204 0.283131 O\n0.338074 0.345591 0.283131 O\n0.161926 0.466796 0.216869 O\n0.154409 0.161926 0.216869 O\n0.466796 0.154409 0.216869 O\n0.966796 0.661926 0.716869 O\n0.654409 0.966796 0.716869 O\n0.661926 0.654409 0.716869 O\n0.766000 0.508260 0.861925 O\n0.863814 0.766000 0.861925 O\n0.508260 0.863814 0.861925 O\n0.008260 0.266000 0.361925 O\n0.363814 0.008260 0.361925 O\n0.266000 0.363814 0.361925 O\n0.234000 0.491740 0.138075 O\n0.136186 0.234000 0.138075 O\n0.491740 0.136186 0.138075 O\n0.991740 0.734000 0.638075 O\n0.636186 0.991740 0.638075 O\n0.734000 0.636186 0.638075 O\n0.586060 0.479298 0.809545 O\n0.125097 0.586060 0.809545 O\n0.479298 0.125097 0.809545 O\n0.979298 0.086060 0.309545 O\n0.625097 0.979298 0.309545 O\n0.086060 0.625097 0.309545 O\n0.413940 0.520702 0.190455 O\n0.874903 0.413940 0.190455 O\n0.520702 0.874903 0.190455 O\n0.020702 0.913940 0.690455 O\n0.374903 0.020702 0.690455 O\n0.913940 0.374903 0.690455 O\n0.899789 0.243957 0.820043 O\n0.036211 0.899789 0.820043 O\n0.243957 0.036211 0.820043 O\n0.743957 0.399789 0.320043 O\n0.536211 0.743957 0.320043 O\n0.399789 0.536211 0.320043 O\n0.100211 0.756043 0.179957 O\n0.963789 0.100211 0.179957 O\n0.756043 0.963789 0.179957 O\n0.256043 0.600211 0.679957 O\n0.463789 0.256043 0.679957 O\n0.600211 0.463789 0.679957 O\n0.381206 0.381206 0.856381 O\n0.881206 0.881206 0.356381 O\n0.618794 0.618794 0.143619 O\n0.118794 0.118794 0.643619 O\n0.202525 0.537874 0.920984 O\n0.338617 0.202525 0.920984 O\n0.537874 0.338617 0.920984 O\n0.037874 0.702525 0.420984 O\n0.838617 0.037874 0.420984 O\n0.702525 0.838617 0.420984 O\n0.797475 0.462126 0.079016 O\n0.661383 0.797475 0.079016 O\n0.462126 0.661383 0.079016 O\n0.962126 0.297475 0.579016 O\n0.161383 0.962126 0.579016 O\n0.297475 0.161383 0.579016 O\n0.063774 0.198248 0.890672 O\n0.847306 0.063774 0.890672 O\n0.198248 0.847306 0.890672 O\n0.698248 0.563774 0.390672 O\n0.347306 0.698248 0.390672 O\n0.563774 0.347306 0.390672 O\n0.936226 0.801752 0.109328 O\n0.152694 0.936226 0.109328 O\n0.801752 0.152694 0.109328 O\n0.301752 0.436226 0.609328 O\n0.652694 0.301752 0.609328 O\n0.436226 0.652694 0.609328 O\n0.627154 0.891216 0.927740 O\n0.553890 0.627154 0.927740 O\n0.891216 0.553890 0.927740 O\n0.391216 0.127154 0.427740 O\n0.053890 0.391216 0.427740 O\n0.127154 0.053890 0.427740 O\n0.372846 0.108784 0.072260 O\n0.446110 0.372846 0.072260 O\n0.108784 0.446110 0.072260 O\n0.608784 0.872846 0.572260 O\n0.946110 0.608784 0.572260 O\n0.872846 0.946110 0.572260 O\n0.239713 0.122439 0.000451 O\n0.637397 0.239713 0.000451 O\n0.122439 0.637397 0.000451 O\n0.622439 0.739713 0.500451 O\n0.137397 0.622439 0.500451 O\n0.739713 0.137397 0.500451 O\n0.760287 0.877561 0.999549 O\n0.362603 0.760287 0.999549 O\n0.877561 0.362603 0.999549 O\n0.377561 0.260287 0.499549 O\n0.862603 0.377561 0.499549 O\n0.260287 0.862603 0.499549 O\n",
"nsites": 216,
"nelements": 5,
"elements": [
"K",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-K-O-P",
"density": 2.089773720329489,
"density_atomic": 0.10125711999331426,
"volume": 2133.1833259158657,
"volume_molar": 5.9473751183103225,
"formula_full": "K6 Al10 P16 H84 O100",
"formula_reduced": "K3Al5P8(H21O25)2",
"formula_anonymous": "A3B5C8D42E50",
"energy": -1340.12799513,
"energy_per_atom": -6.20429627375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1271.42799513,
"band_gap": 5.0504,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0606718,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.398000Z",
"spacegroup": 167
},
{
"id": "mp-1200383",
"created_at": "2022-09-04T14:39:24.643461Z",
"structure_string": "In6 Sn12 P6 H144 C48\n1.0\n13.375701 0.000000 0.000000\n-6.613283 11.873313 0.000000\n-0.622550 -7.453562 19.427964\nIn Sn P H C\n6 12 6 144 48\ndirect\n0.587508 0.903792 0.808492 In\n0.412492 0.096208 0.191508 In\n0.432537 0.472784 0.735152 In\n0.567463 0.527216 0.264848 In\n0.204628 0.644656 0.706061 In\n0.795372 0.355344 0.293939 In\n0.601842 0.736316 0.941635 Sn\n0.398158 0.263684 0.058365 Sn\n0.788660 0.727623 0.801096 Sn\n0.211340 0.272377 0.198904 Sn\n0.068137 0.317350 0.739417 Sn\n0.931863 0.682650 0.260583 Sn\n0.147531 0.318240 0.560250 Sn\n0.852469 0.681760 0.439750 Sn\n0.487127 0.814921 0.591677 Sn\n0.512873 0.185079 0.408323 Sn\n0.397010 0.016116 0.726197 Sn\n0.602990 0.983884 0.273803 Sn\n0.588652 0.706483 0.813182 P\n0.411348 0.293517 0.186818 P\n0.229372 0.452602 0.688187 P\n0.770628 0.547398 0.311813 P\n0.414116 0.829177 0.704095 P\n0.585884 0.170823 0.295905 P\n0.777911 0.975938 0.745225 H\n0.222089 0.024062 0.254775 H\n0.765023 0.103544 0.787016 H\n0.234977 0.896456 0.212984 H\n0.828860 0.053218 0.836147 H\n0.171140 0.946782 0.163853 H\n0.437306 0.900344 0.898506 H\n0.562694 0.099656 0.101494 H\n0.584031 0.000818 0.946464 H\n0.415969 0.999182 0.053536 H\n0.520531 0.048354 0.896045 H\n0.479469 0.951646 0.103955 H\n0.695384 0.980194 0.990732 H\n0.304616 0.019806 0.009268 H\n0.728695 0.937091 0.057544 H\n0.271305 0.062909 0.942456 H\n0.811940 0.950809 0.991678 H\n0.188060 0.049191 0.008322 H\n0.399930 0.738435 0.955542 H\n0.600070 0.261565 0.044458 H\n0.370778 0.588774 0.940220 H\n0.629222 0.411226 0.059780 H\n0.442891 0.703027 0.023596 H\n0.557109 0.296973 0.976405 H\n0.602426 0.535154 0.942217 H\n0.397574 0.464846 0.057783 H\n0.750864 0.657336 0.960101 H\n0.249136 0.342664 0.039899 H\n0.668371 0.649219 0.026197 H\n0.331629 0.350781 0.973803 H\n0.774049 0.693885 0.663762 H\n0.225951 0.306115 0.336238 H\n0.854183 0.852814 0.713034 H\n0.145817 0.147186 0.286966 H\n0.923537 0.767142 0.706182 H\n0.076463 0.232858 0.293818 H\n0.754734 0.536786 0.837835 H\n0.245266 0.463214 0.162165 H\n0.716070 0.488564 0.746242 H\n0.283930 0.511436 0.253758 H\n0.866331 0.571486 0.788431 H\n0.133669 0.428514 0.211569 H\n0.910787 0.859540 0.935680 H\n0.089213 0.140460 0.064320 H\n0.010900 0.872995 0.879427 H\n0.989100 0.127005 0.120573 H\n0.941292 0.958819 0.888813 H\n0.058708 0.041181 0.111187 H\n0.360183 0.400658 0.846039 H\n0.639817 0.599342 0.153961 H\n0.332432 0.272008 0.774821 H\n0.667568 0.727992 0.225179 H\n0.476808 0.377025 0.825237 H\n0.523192 0.622975 0.174763 H\n0.519015 0.481067 0.614977 H\n0.480985 0.518933 0.385023 H\n0.588697 0.433709 0.662496 H\n0.411303 0.566291 0.337504 H\n0.444689 0.329182 0.612830 H\n0.555311 0.670818 0.387170 H\n0.104006 0.128466 0.701166 H\n0.895994 0.871534 0.298834 H\n0.955841 0.073700 0.711089 H\n0.044159 0.926300 0.288911 H\n0.996408 0.102579 0.634652 H\n0.003592 0.897421 0.365348 H\n0.884202 0.305842 0.667664 H\n0.115798 0.694158 0.332336 H\n0.846138 0.272930 0.743593 H\n0.153862 0.727070 0.256407 H\n0.940699 0.425275 0.749945 H\n0.059301 0.574725 0.250055 H\n0.192414 0.358630 0.861582 H\n0.807586 0.641370 0.138418 H\n0.140389 0.461112 0.875601 H\n0.859611 0.538888 0.124399 H\n0.042849 0.307090 0.866271 H\n0.957151 0.692910 0.133729 H\n0.203324 0.501888 0.514311 H\n0.796676 0.498112 0.485689 H\n0.318250 0.469387 0.508337 H\n0.681750 0.530613 0.491663 H\n0.185137 0.375672 0.444855 H\n0.814863 0.624328 0.555145 H\n0.934878 0.302372 0.544637 H\n0.065122 0.697628 0.455363 H\n0.930807 0.182929 0.476373 H\n0.069193 0.817071 0.523627 H\n0.914765 0.170586 0.558849 H\n0.085235 0.829414 0.441151 H\n0.277961 0.210248 0.541331 H\n0.722039 0.789752 0.458669 H\n0.140065 0.111526 0.557240 H\n0.859935 0.888474 0.442760 H\n0.149667 0.124208 0.474181 H\n0.850333 0.875792 0.525819 H\n0.096127 0.581568 0.571467 H\n0.903873 0.418432 0.428533 H\n0.986620 0.528180 0.620088 H\n0.013380 0.471820 0.379912 H\n0.062879 0.682857 0.628978 H\n0.937121 0.317143 0.371022 H\n0.253447 0.712541 0.848654 H\n0.746553 0.287459 0.151346 H\n0.174636 0.776610 0.826489 H\n0.825364 0.223390 0.173511 H\n0.098933 0.621880 0.817658 H\n0.901067 0.378120 0.182342 H\n0.329235 0.823430 0.510127 H\n0.670765 0.176570 0.489873 H\n0.393347 0.749167 0.456947 H\n0.606653 0.250833 0.543053 H\n0.279666 0.668948 0.496592 H\n0.720334 0.331052 0.503408 H\n0.616856 0.726170 0.624457 H\n0.383144 0.273830 0.375543 H\n0.476112 0.603109 0.575330 H\n0.523888 0.396891 0.424670 H\n0.584882 0.683160 0.532718 H\n0.415118 0.316840 0.467282 H\n0.704152 0.019153 0.643551 H\n0.295848 0.980847 0.356449 H\n0.668242 0.981002 0.552618 H\n0.331758 0.018998 0.447382 H\n0.607735 0.055321 0.608746 H\n0.392265 0.944679 0.391254 H\n0.630125 0.186147 0.757940 H\n0.369875 0.813853 0.242060 H\n0.552424 0.256763 0.795946 H\n0.447576 0.743237 0.204054 H\n0.582670 0.171605 0.835833 H\n0.417330 0.828395 0.164167 H\n0.426489 0.052955 0.603238 H\n0.573511 0.947045 0.396762 H\n0.273519 0.960970 0.599976 H\n0.726481 0.039030 0.400024 H\n0.348990 0.120279 0.645447 H\n0.651010 0.879721 0.354553 H\n0.272867 0.987304 0.828060 H\n0.727133 0.012696 0.171940 H\n0.250119 0.078886 0.790069 H\n0.749881 0.921114 0.209931 H\n0.173578 0.918576 0.746957 H\n0.826422 0.081424 0.253043 H\n0.760756 0.023429 0.792027 C\n0.239244 0.976571 0.207973 C\n0.524894 0.970713 0.898125 C\n0.475106 0.029287 0.101875 C\n0.724739 0.924076 0.002870 C\n0.275261 0.075924 0.997130 C\n0.432845 0.685200 0.968176 C\n0.567155 0.314800 0.031824 C\n0.663539 0.631624 0.970945 C\n0.336461 0.368376 0.029055 C\n0.840989 0.765021 0.709601 C\n0.159011 0.234979 0.290399 C\n0.780286 0.560735 0.792641 C\n0.219714 0.439265 0.207359 C\n0.929763 0.872269 0.886952 C\n0.070237 0.127731 0.113048 C\n0.395796 0.368046 0.803507 C\n0.604204 0.631954 0.196493 C\n0.504881 0.423876 0.645543 C\n0.495119 0.576124 0.354457 C\n0.025760 0.132716 0.690340 C\n0.974240 0.867284 0.309660 C\n0.915861 0.331558 0.722677 C\n0.084139 0.668442 0.277323 C\n0.117910 0.367768 0.849301 C\n0.882090 0.632232 0.150699 C\n0.223181 0.429969 0.499508 C\n0.776819 0.570031 0.500492 C\n0.958927 0.233314 0.532000 C\n0.041073 0.766686 0.468000 C\n0.183404 0.173330 0.529784 C\n0.816596 0.826670 0.470216 C\n0.071893 0.604222 0.621383 C\n0.928107 0.395778 0.378617 C\n0.180486 0.695333 0.812562 C\n0.819514 0.304667 0.187438 C\n0.356011 0.757108 0.503099 C\n0.643989 0.242892 0.496901 C\n0.548963 0.691665 0.579339 C\n0.451037 0.308335 0.420661 C\n0.634804 0.988922 0.600241 C\n0.365196 0.011078 0.399759 C\n0.560653 0.177344 0.786494 C\n0.439347 0.822656 0.213506 C\n0.356665 0.040078 0.632078 C\n0.643335 0.959922 0.367922 C\n0.256099 0.998033 0.779521 C\n0.743901 0.001967 0.220479 C\n",
"nsites": 216,
"nelements": 5,
"elements": [
"In",
"Sn",
"P",
"H",
"C"
],
"chemical_system": "C-H-In-P-Sn",
"density": 1.625824433474115,
"density_atomic": 0.0700064398647539,
"volume": 3085.430432075855,
"volume_molar": 8.602266836642787,
"formula_full": "In6 Sn12 P6 H144 C48",
"formula_reduced": "InSn2P(H3C)8",
"formula_anonymous": "ABC2D8E24",
"energy": -1048.32177941,
"energy_per_atom": -4.853341571342593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1048.32177941,
"band_gap": 3.1096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1112523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.053000Z",
"spacegroup": 2
},
{
"id": "mp-1197708",
"created_at": "2022-09-04T14:47:07.198448Z",
"structure_string": "Ca24 Mg24 B48 O120\n1.0\n0.000000 5.546634 0.000000\n0.000000 0.000000 11.214428\n36.501678 0.000000 0.000000\nCa Mg B O\n24 24 48 120\ndirect\n0.973154 0.120276 0.947861 Ca\n0.473154 0.879724 0.052139 Ca\n0.473154 0.379724 0.947861 Ca\n0.973154 0.620276 0.052139 Ca\n0.280934 0.618145 0.887063 Ca\n0.780934 0.381855 0.112937 Ca\n0.780934 0.881855 0.887063 Ca\n0.280934 0.118145 0.112937 Ca\n0.209444 0.127146 0.780881 Ca\n0.709444 0.872854 0.219119 Ca\n0.709444 0.372854 0.780881 Ca\n0.209444 0.627146 0.219119 Ca\n0.982872 0.872941 0.722169 Ca\n0.482872 0.127059 0.277831 Ca\n0.482872 0.627059 0.722169 Ca\n0.982872 0.372941 0.277831 Ca\n0.907576 0.381326 0.614956 Ca\n0.407576 0.618674 0.385044 Ca\n0.407576 0.118674 0.614956 Ca\n0.907576 0.881326 0.385044 Ca\n0.225878 0.880425 0.553356 Ca\n0.725878 0.119575 0.446644 Ca\n0.725878 0.619575 0.553356 Ca\n0.225878 0.380425 0.446644 Ca\n0.000638 0.869651 0.995613 Mg\n0.500638 0.130349 0.004387 Mg\n0.500638 0.630349 0.995613 Mg\n0.000638 0.369651 0.004387 Mg\n0.234340 0.871804 0.830521 Mg\n0.734340 0.128196 0.169479 Mg\n0.734340 0.628196 0.830521 Mg\n0.234340 0.371804 0.169479 Mg\n0.231073 0.371206 0.839073 Mg\n0.731073 0.628794 0.160927 Mg\n0.731073 0.128794 0.839073 Mg\n0.231073 0.871206 0.160927 Mg\n0.956193 0.627750 0.664011 Mg\n0.456193 0.372250 0.335989 Mg\n0.456193 0.872250 0.664011 Mg\n0.956193 0.127750 0.335989 Mg\n0.955117 0.127796 0.672078 Mg\n0.455117 0.872204 0.327922 Mg\n0.455117 0.372204 0.672078 Mg\n0.955117 0.627796 0.327922 Mg\n0.185566 0.631460 0.495864 Mg\n0.685566 0.368540 0.504136 Mg\n0.685566 0.868540 0.495864 Mg\n0.185566 0.131460 0.504136 Mg\n0.187292 0.384767 0.526652 B\n0.687292 0.615233 0.473348 B\n0.687292 0.115233 0.526652 B\n0.187292 0.884767 0.473348 B\n0.217883 0.622904 0.809844 B\n0.717883 0.377096 0.190156 B\n0.717883 0.877096 0.809844 B\n0.217883 0.122904 0.190156 B\n0.999712 0.618209 0.974377 B\n0.499712 0.381791 0.025623 B\n0.499712 0.881791 0.974377 B\n0.999712 0.118209 0.025623 B\n0.472806 0.126358 0.692991 B\n0.972806 0.873642 0.307009 B\n0.972806 0.373642 0.692991 B\n0.472806 0.626358 0.307009 B\n0.446686 0.615627 0.643507 B\n0.946686 0.384373 0.356493 B\n0.946686 0.884373 0.643507 B\n0.446686 0.115627 0.356493 B\n0.237294 0.116393 0.859259 B\n0.737294 0.883607 0.140741 B\n0.737294 0.383607 0.859259 B\n0.237294 0.616393 0.140741 B\n0.184168 0.623807 0.588193 B\n0.684168 0.376192 0.411807 B\n0.684168 0.876193 0.588193 B\n0.184168 0.123808 0.411807 B\n0.239381 0.876268 0.920207 B\n0.739381 0.123732 0.079793 B\n0.739381 0.623732 0.920207 B\n0.239381 0.376268 0.079793 B\n0.453423 0.378311 0.580902 B\n0.953423 0.621689 0.419098 B\n0.953423 0.121689 0.580902 B\n0.453423 0.878311 0.419098 B\n0.444666 0.881667 0.755409 B\n0.944666 0.118333 0.244591 B\n0.944666 0.618333 0.755409 B\n0.444666 0.381667 0.244591 B\n0.498682 0.124497 0.914351 B\n0.998682 0.875503 0.085649 B\n0.998682 0.375503 0.914351 B\n0.498682 0.624497 0.085649 B\n0.249167 0.379048 0.747489 B\n0.749167 0.620952 0.252511 B\n0.749167 0.120952 0.747489 B\n0.249167 0.879048 0.252511 B\n0.468960 0.331351 0.615401 O\n0.968960 0.668649 0.384599 O\n0.968960 0.168649 0.615401 O\n0.468960 0.831351 0.384599 O\n0.014640 0.368631 0.731572 O\n0.514640 0.631369 0.268428 O\n0.514640 0.131369 0.731572 O\n0.014640 0.868631 0.268428 O\n0.153039 0.089518 0.561156 O\n0.653039 0.910482 0.438844 O\n0.653039 0.410482 0.561156 O\n0.153039 0.589518 0.438844 O\n0.182048 0.667587 0.553227 O\n0.682048 0.332413 0.446773 O\n0.682048 0.832413 0.553227 O\n0.182048 0.167587 0.446773 O\n0.249277 0.918506 0.775020 O\n0.749277 0.081494 0.224980 O\n0.749277 0.581494 0.775020 O\n0.249277 0.418506 0.224980 O\n0.225044 0.830180 0.885755 O\n0.725044 0.169820 0.114245 O\n0.725044 0.669820 0.885755 O\n0.225044 0.330180 0.114245 O\n0.443324 0.417633 0.728105 O\n0.943324 0.582367 0.271895 O\n0.943324 0.082367 0.728105 O\n0.443324 0.917633 0.271895 O\n0.179664 0.624957 0.771249 O\n0.679664 0.375043 0.228751 O\n0.679664 0.875043 0.771249 O\n0.179664 0.124957 0.228751 O\n0.975059 0.611305 0.935760 O\n0.475059 0.388695 0.064240 O\n0.475059 0.888695 0.935760 O\n0.975059 0.111305 0.064240 O\n0.217937 0.392447 0.565244 O\n0.717937 0.607553 0.434756 O\n0.717937 0.107553 0.565244 O\n0.217937 0.892447 0.434756 O\n0.328543 0.304994 0.507649 O\n0.828543 0.695006 0.492351 O\n0.828543 0.195006 0.507649 O\n0.328543 0.804994 0.492351 O\n0.267321 0.109260 0.897554 O\n0.767321 0.890740 0.102446 O\n0.767321 0.390740 0.897554 O\n0.267321 0.609260 0.102446 O\n0.477776 0.903497 0.606991 O\n0.977776 0.096503 0.393009 O\n0.977776 0.596503 0.606991 O\n0.477776 0.403497 0.393009 O\n0.039448 0.909378 0.939638 O\n0.539448 0.090622 0.060362 O\n0.539448 0.590622 0.939638 O\n0.039448 0.409378 0.060362 O\n0.268164 0.341089 0.783020 O\n0.768164 0.658911 0.216980 O\n0.768164 0.158911 0.783020 O\n0.268164 0.841089 0.216980 O\n0.205551 0.402471 0.895857 O\n0.705551 0.597529 0.104143 O\n0.705551 0.097529 0.895857 O\n0.205551 0.902471 0.104143 O\n0.414418 0.606605 0.605133 O\n0.914418 0.393395 0.394867 O\n0.914418 0.893395 0.605133 O\n0.414418 0.106605 0.394867 O\n0.425312 0.842154 0.720212 O\n0.925312 0.157846 0.279788 O\n0.925312 0.657846 0.720212 O\n0.425312 0.342154 0.279788 O\n0.104933 0.448898 0.671081 O\n0.604933 0.551102 0.328919 O\n0.604933 0.051102 0.671081 O\n0.104933 0.948898 0.328919 O\n0.161170 0.547226 0.992728 O\n0.661170 0.452774 0.007272 O\n0.661170 0.952774 0.992728 O\n0.161170 0.047226 0.007272 O\n0.113188 0.955175 0.661009 O\n0.613188 0.044825 0.338991 O\n0.613188 0.544825 0.661009 O\n0.113188 0.455175 0.338991 O\n0.388412 0.697115 0.824338 O\n0.888412 0.302885 0.175662 O\n0.888412 0.802885 0.824338 O\n0.388412 0.197115 0.175662 O\n0.353700 0.803533 0.992703 O\n0.853700 0.196467 0.007297 O\n0.853700 0.696467 0.992703 O\n0.353700 0.303533 0.007297 O\n0.309249 0.695403 0.663073 O\n0.809249 0.304597 0.336927 O\n0.809249 0.804597 0.663073 O\n0.309249 0.195403 0.336927 O\n0.495149 0.166935 0.949214 O\n0.995149 0.833065 0.050786 O\n0.995149 0.333065 0.949214 O\n0.495149 0.666935 0.050786 O\n0.300123 0.198899 0.678174 O\n0.800123 0.801101 0.321826 O\n0.800123 0.301101 0.678174 O\n0.300123 0.698899 0.321826 O\n0.377719 0.195085 0.839952 O\n0.877719 0.804915 0.160048 O\n0.877719 0.304915 0.839952 O\n0.377719 0.695085 0.160048 O\n0.071420 0.044974 0.841917 O\n0.571420 0.955026 0.158083 O\n0.571420 0.455026 0.841917 O\n0.071420 0.544974 0.158083 O\n0.523464 0.044356 0.508676 O\n0.023464 0.955644 0.491324 O\n0.023464 0.455644 0.508676 O\n0.523464 0.544356 0.491324 O\n0.083002 0.549484 0.831959 O\n0.583002 0.450516 0.168041 O\n0.583002 0.950516 0.831959 O\n0.083002 0.049484 0.168041 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ca-Mg-O",
"density": 2.9137627944647058,
"density_atomic": 0.09513367746185694,
"volume": 2270.48933419612,
"volume_molar": 6.330188131762833,
"formula_full": "Ca24 Mg24 B48 O120",
"formula_reduced": "CaMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -1676.50526279,
"energy_per_atom": -7.761598438842593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1594.06526279,
"band_gap": 5.3282,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.883000Z",
"spacegroup": 29
},
{
"id": "mp-16464",
"created_at": "2022-09-04T14:47:11.142943Z",
"structure_string": "Cs12 In12 P48 O144\n1.0\n15.192135 0.000000 0.000000\n0.000000 15.192135 0.000000\n0.000000 0.000000 15.192135\nO P In Cs\n144 48 12 12\ndirect\n0.004961 0.323874 0.320805 O\n0.320805 0.004961 0.323874 O\n0.323874 0.320805 0.004961 O\n0.176126 0.679195 0.504961 O\n0.820805 0.495039 0.676126 O\n0.676126 0.820805 0.495039 O\n0.179195 0.995039 0.823874 O\n0.679195 0.504961 0.176126 O\n0.823874 0.179195 0.995039 O\n0.504961 0.176126 0.679195 O\n0.995039 0.823874 0.179195 O\n0.495039 0.676126 0.820805 O\n0.995039 0.676126 0.679195 O\n0.679195 0.995039 0.676126 O\n0.676126 0.679195 0.995039 O\n0.823874 0.320805 0.495039 O\n0.179195 0.504961 0.323874 O\n0.323874 0.179195 0.504961 O\n0.820805 0.004961 0.176126 O\n0.320805 0.495039 0.823874 O\n0.176126 0.820805 0.004961 O\n0.495039 0.823874 0.320805 O\n0.004961 0.176126 0.820805 O\n0.504961 0.323874 0.179195 O\n0.943143 0.222127 0.438753 O\n0.438753 0.943143 0.222127 O\n0.222127 0.438753 0.943143 O\n0.277873 0.561247 0.443143 O\n0.938753 0.556857 0.777873 O\n0.777873 0.938753 0.556857 O\n0.061247 0.056857 0.722127 O\n0.561247 0.443143 0.277873 O\n0.722127 0.061247 0.056857 O\n0.443143 0.277873 0.561247 O\n0.056857 0.722127 0.061247 O\n0.556857 0.777873 0.938753 O\n0.056857 0.777873 0.561247 O\n0.561247 0.056857 0.777873 O\n0.777873 0.561247 0.056857 O\n0.722127 0.438753 0.556857 O\n0.061247 0.443143 0.222127 O\n0.222127 0.061247 0.443143 O\n0.938753 0.943143 0.277873 O\n0.438753 0.556857 0.722127 O\n0.277873 0.938753 0.943143 O\n0.556857 0.722127 0.438753 O\n0.943143 0.277873 0.938753 O\n0.443143 0.222127 0.061247 O\n0.011587 0.157004 0.303520 O\n0.303520 0.011587 0.157004 O\n0.157004 0.303520 0.011587 O\n0.342996 0.696480 0.511587 O\n0.803520 0.488413 0.842996 O\n0.842996 0.803520 0.488413 O\n0.196480 0.988413 0.657004 O\n0.696480 0.511587 0.342996 O\n0.657004 0.196480 0.988413 O\n0.511587 0.342996 0.696480 O\n0.988413 0.657004 0.196480 O\n0.488413 0.842996 0.803520 O\n0.988413 0.842996 0.696480 O\n0.696480 0.988413 0.842996 O\n0.842996 0.696480 0.988413 O\n0.657004 0.303520 0.488413 O\n0.196480 0.511587 0.157004 O\n0.157004 0.196480 0.511587 O\n0.803520 0.011587 0.342996 O\n0.303520 0.488413 0.657004 O\n0.342996 0.803520 0.011587 O\n0.488413 0.657004 0.303520 O\n0.011587 0.342996 0.803520 O\n0.511587 0.157004 0.196480 O\n0.861091 0.240494 0.296212 O\n0.296212 0.861091 0.240494 O\n0.240494 0.296212 0.861091 O\n0.259506 0.703788 0.361091 O\n0.796212 0.638909 0.759506 O\n0.759506 0.796212 0.638909 O\n0.203788 0.138909 0.740494 O\n0.703788 0.361091 0.259506 O\n0.740494 0.203788 0.138909 O\n0.361091 0.259506 0.703788 O\n0.138909 0.740494 0.203788 O\n0.638909 0.759506 0.796212 O\n0.138909 0.759506 0.703788 O\n0.703788 0.138909 0.759506 O\n0.759506 0.703788 0.138909 O\n0.740494 0.296212 0.638909 O\n0.203788 0.361091 0.240494 O\n0.240494 0.203788 0.361091 O\n0.796212 0.861091 0.259506 O\n0.296212 0.638909 0.740494 O\n0.259506 0.796212 0.861091 O\n0.638909 0.740494 0.296212 O\n0.861091 0.259506 0.796212 O\n0.361091 0.240494 0.203788 O\n0.978230 0.484392 0.361352 O\n0.361352 0.978230 0.484392 O\n0.484392 0.361352 0.978230 O\n0.015608 0.638648 0.478230 O\n0.861352 0.521770 0.515608 O\n0.515608 0.861352 0.521770 O\n0.138648 0.021770 0.984392 O\n0.638648 0.478230 0.015608 O\n0.984392 0.138648 0.021770 O\n0.478230 0.015608 0.638648 O\n0.021770 0.984392 0.138648 O\n0.521770 0.515608 0.861352 O\n0.021770 0.515608 0.638648 O\n0.638648 0.021770 0.515608 O\n0.515608 0.638648 0.021770 O\n0.984392 0.361352 0.521770 O\n0.138648 0.478230 0.484392 O\n0.484392 0.138648 0.478230 O\n0.861352 0.978230 0.015608 O\n0.361352 0.521770 0.984392 O\n0.015608 0.861352 0.978230 O\n0.521770 0.984392 0.361352 O\n0.978230 0.015608 0.861352 O\n0.478230 0.484392 0.138648 O\n0.899903 0.420678 0.228121 O\n0.228121 0.899903 0.420678 O\n0.420678 0.228121 0.899903 O\n0.079322 0.771879 0.399903 O\n0.728121 0.600097 0.579322 O\n0.579322 0.728121 0.600097 O\n0.271879 0.100097 0.920678 O\n0.771879 0.399903 0.079322 O\n0.920678 0.271879 0.100097 O\n0.399903 0.079322 0.771879 O\n0.100097 0.920678 0.271879 O\n0.600097 0.579322 0.728121 O\n0.100097 0.579322 0.771879 O\n0.771879 0.100097 0.579322 O\n0.579322 0.771879 0.100097 O\n0.920678 0.228121 0.600097 O\n0.271879 0.399903 0.420678 O\n0.420678 0.271879 0.399903 O\n0.728121 0.899903 0.079322 O\n0.228121 0.600097 0.920678 O\n0.079322 0.728121 0.899903 O\n0.600097 0.920678 0.228121 O\n0.899903 0.079322 0.728121 O\n0.399903 0.420678 0.271879 O\n0.953849 0.229481 0.332247 P\n0.332247 0.953849 0.229481 P\n0.229481 0.332247 0.953849 P\n0.270519 0.667753 0.453849 P\n0.832247 0.546151 0.770519 P\n0.770519 0.832247 0.546151 P\n0.167753 0.046151 0.729481 P\n0.667753 0.453849 0.270519 P\n0.729481 0.167753 0.046151 P\n0.453849 0.270519 0.667753 P\n0.046151 0.729481 0.167753 P\n0.546151 0.770519 0.832247 P\n0.046151 0.770519 0.667753 P\n0.667753 0.046151 0.770519 P\n0.770519 0.667753 0.046151 P\n0.729481 0.332247 0.546151 P\n0.167753 0.453849 0.229481 P\n0.229481 0.167753 0.453849 P\n0.832247 0.953849 0.270519 P\n0.332247 0.546151 0.729481 P\n0.270519 0.832247 0.953849 P\n0.546151 0.729481 0.332247 P\n0.953849 0.270519 0.832247 P\n0.453849 0.229481 0.167753 P\n0.980702 0.420478 0.285713 P\n0.285713 0.980702 0.420478 P\n0.420478 0.285713 0.980702 P\n0.079522 0.714287 0.480702 P\n0.785713 0.519298 0.579522 P\n0.579522 0.785713 0.519298 P\n0.214287 0.019298 0.920478 P\n0.714287 0.480702 0.079522 P\n0.920478 0.214287 0.019298 P\n0.480702 0.079522 0.714287 P\n0.019298 0.920478 0.214287 P\n0.519298 0.579522 0.785713 P\n0.019298 0.579522 0.714287 P\n0.714287 0.019298 0.579522 P\n0.579522 0.714287 0.019298 P\n0.920478 0.285713 0.519298 P\n0.214287 0.480702 0.420478 P\n0.420478 0.214287 0.480702 P\n0.785713 0.980702 0.079522 P\n0.285713 0.519298 0.920478 P\n0.079522 0.785713 0.980702 P\n0.519298 0.920478 0.285713 P\n0.980702 0.079522 0.785713 P\n0.480702 0.420478 0.214287 P\n0.814575 0.314575 0.185425 In\n0.185425 0.814575 0.314575 In\n0.314575 0.185425 0.814575 In\n0.685425 0.685425 0.685425 In\n0.185425 0.685425 0.814575 In\n0.814575 0.185425 0.685425 In\n0.685425 0.814575 0.185425 In\n0.314575 0.314575 0.314575 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.159088 0.159088 0.159088 Cs\n0.340912 0.840912 0.659088 Cs\n0.659088 0.340912 0.840912 Cs\n0.840912 0.659088 0.340912 Cs\n0.840912 0.840912 0.840912 Cs\n0.659088 0.159088 0.340912 Cs\n0.340912 0.659088 0.159088 Cs\n0.159088 0.340912 0.659088 Cs\n0.000000 0.500000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n",
"nsites": 216,
"nelements": 4,
"elements": [
"O",
"P",
"In",
"Cs"
],
"chemical_system": "Cs-In-O-P",
"density": 3.2029753942522228,
"density_atomic": 0.06160235544100116,
"volume": 3506.359431448545,
"volume_molar": 9.7758287274707,
"formula_full": "Cs12 In12 P48 O144",
"formula_reduced": "CsIn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -1576.14421453,
"energy_per_atom": -7.296963956157407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1477.21621453,
"band_gap": 4.452999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.416000Z",
"spacegroup": 205
},
{
"id": "mp-1194938",
"created_at": "2022-09-04T14:46:55.080422Z",
"structure_string": "Na4 H96 Ru4 C32 N80\n1.0\n13.624447 -0.000000 0.000000\n0.000000 13.624447 0.000000\n0.000000 0.000000 13.624447\nNa H Ru C N\n4 96 4 32 80\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 -0.000000 -0.000000 Na\n0.000000 0.500000 -0.000000 Na\n0.000000 -0.000000 0.500000 Na\n0.286779 0.206168 0.601497 H\n0.713221 0.706168 0.898503 H\n0.213221 0.793832 0.101497 H\n0.786779 0.293832 0.398503 H\n0.601497 0.286779 0.206168 H\n0.898503 0.713221 0.706168 H\n0.101497 0.213221 0.793832 H\n0.398503 0.786779 0.293832 H\n0.206168 0.601497 0.286779 H\n0.706168 0.898503 0.713221 H\n0.793832 0.101497 0.213221 H\n0.293832 0.398503 0.786779 H\n0.713221 0.793832 0.398503 H\n0.286779 0.293832 0.101497 H\n0.786779 0.206168 0.898503 H\n0.213221 0.706168 0.601497 H\n0.398503 0.713221 0.793832 H\n0.101497 0.286779 0.293832 H\n0.898503 0.786779 0.206168 H\n0.601497 0.213221 0.706168 H\n0.793832 0.398503 0.713221 H\n0.293832 0.101497 0.286779 H\n0.206168 0.898503 0.786779 H\n0.706168 0.601497 0.213221 H\n0.173128 0.154220 0.644203 H\n0.826872 0.654220 0.855797 H\n0.326872 0.845780 0.144203 H\n0.673128 0.345780 0.355797 H\n0.644203 0.173128 0.154220 H\n0.855797 0.826872 0.654220 H\n0.144203 0.326872 0.845780 H\n0.355797 0.673128 0.345780 H\n0.154220 0.644203 0.173128 H\n0.654220 0.855797 0.826872 H\n0.845780 0.144203 0.326872 H\n0.345780 0.355797 0.673128 H\n0.826872 0.845780 0.355797 H\n0.173128 0.345780 0.144203 H\n0.673128 0.154220 0.855797 H\n0.326872 0.654220 0.644203 H\n0.355797 0.826872 0.845780 H\n0.144203 0.173128 0.345780 H\n0.855797 0.673128 0.154220 H\n0.644203 0.326872 0.654220 H\n0.845780 0.355797 0.826872 H\n0.345780 0.144203 0.173128 H\n0.154220 0.855797 0.673128 H\n0.654220 0.644203 0.326872 H\n0.173161 0.272412 0.584731 H\n0.826839 0.772412 0.915269 H\n0.326839 0.727588 0.084731 H\n0.673161 0.227588 0.415269 H\n0.584731 0.173161 0.272412 H\n0.915269 0.826839 0.772412 H\n0.084731 0.326839 0.727588 H\n0.415269 0.673161 0.227588 H\n0.272412 0.584731 0.173161 H\n0.772412 0.915269 0.826839 H\n0.727588 0.084731 0.326839 H\n0.227588 0.415269 0.673161 H\n0.826839 0.727588 0.415269 H\n0.173161 0.227588 0.084731 H\n0.673161 0.272412 0.915269 H\n0.326839 0.772412 0.584731 H\n0.415269 0.826839 0.727588 H\n0.084731 0.173161 0.227588 H\n0.915269 0.673161 0.272412 H\n0.584731 0.326839 0.772412 H\n0.727588 0.415269 0.826839 H\n0.227588 0.084731 0.173161 H\n0.272412 0.915269 0.673161 H\n0.772412 0.584731 0.326839 H\n0.297905 0.242873 0.863984 H\n0.702095 0.742873 0.636016 H\n0.202095 0.757127 0.363984 H\n0.797905 0.257127 0.136016 H\n0.863984 0.297905 0.242873 H\n0.636016 0.702095 0.742873 H\n0.363984 0.202095 0.757127 H\n0.136016 0.797905 0.257127 H\n0.242873 0.863984 0.297905 H\n0.742873 0.636016 0.702095 H\n0.757127 0.363984 0.202095 H\n0.257127 0.136016 0.797905 H\n0.702095 0.757127 0.136016 H\n0.297905 0.257127 0.363984 H\n0.797905 0.242873 0.636016 H\n0.202095 0.742873 0.863984 H\n0.136016 0.702095 0.757127 H\n0.363984 0.297905 0.257127 H\n0.636016 0.797905 0.242873 H\n0.863984 0.202095 0.742873 H\n0.757127 0.136016 0.702095 H\n0.257127 0.363984 0.297905 H\n0.242873 0.636016 0.797905 H\n0.742873 0.863984 0.202095 H\n0.500000 -0.000000 0.500000 Ru\n0.500000 0.500000 -0.000000 Ru\n0.000000 -0.000000 -0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.292017 0.207983 0.792017 C\n0.707983 0.707983 0.707983 C\n0.207983 0.792017 0.292017 C\n0.792017 0.292017 0.207983 C\n0.707983 0.792017 0.207983 C\n0.292017 0.292017 0.292017 C\n0.792017 0.207983 0.707983 C\n0.207983 0.707983 0.792017 C\n0.214290 0.222097 0.631985 C\n0.785710 0.722097 0.868015 C\n0.285710 0.777903 0.131985 C\n0.714290 0.277903 0.368015 C\n0.631985 0.214290 0.222097 C\n0.868015 0.785710 0.722097 C\n0.131985 0.285710 0.777903 C\n0.368015 0.714290 0.277903 C\n0.222097 0.631985 0.214290 C\n0.722097 0.868015 0.785710 C\n0.777903 0.131985 0.285710 C\n0.277903 0.368015 0.714290 C\n0.785710 0.777903 0.368015 C\n0.214290 0.277903 0.131985 C\n0.714290 0.222097 0.868015 C\n0.285710 0.722097 0.631985 C\n0.368015 0.785710 0.777903 C\n0.131985 0.214290 0.277903 C\n0.868015 0.714290 0.222097 C\n0.631985 0.285710 0.722097 C\n0.777903 0.368015 0.785710 C\n0.277903 0.131985 0.214290 C\n0.222097 0.868015 0.714290 C\n0.722097 0.631985 0.285710 C\n0.468554 0.217775 0.483411 N\n0.531446 0.717775 0.016589 N\n0.031446 0.782225 0.983411 N\n0.968554 0.282225 0.516589 N\n0.483411 0.468554 0.217775 N\n0.016589 0.531446 0.717775 N\n0.983411 0.031446 0.782225 N\n0.516589 0.968554 0.282225 N\n0.217775 0.483411 0.468554 N\n0.717775 0.016589 0.531446 N\n0.782225 0.983411 0.031446 N\n0.282225 0.516589 0.968554 N\n0.531446 0.782225 0.516589 N\n0.468554 0.282225 0.983411 N\n0.968554 0.217775 0.016589 N\n0.031446 0.717775 0.483411 N\n0.516589 0.531446 0.782225 N\n0.983411 0.468554 0.282225 N\n0.016589 0.968554 0.217775 N\n0.483411 0.031446 0.717775 N\n0.782225 0.516589 0.531446 N\n0.282225 0.983411 0.468554 N\n0.217775 0.016589 0.968554 N\n0.717775 0.483411 0.031446 N\n0.460413 0.137762 0.447544 N\n0.539587 0.637762 0.052456 N\n0.039587 0.862238 0.947544 N\n0.960413 0.362238 0.552456 N\n0.447544 0.460413 0.137762 N\n0.052456 0.539587 0.637762 N\n0.947544 0.039587 0.862238 N\n0.552456 0.960413 0.362238 N\n0.137762 0.447544 0.460413 N\n0.637762 0.052456 0.539587 N\n0.862238 0.947544 0.039587 N\n0.362238 0.552456 0.960413 N\n0.539587 0.862238 0.552456 N\n0.460413 0.362238 0.947544 N\n0.960413 0.137762 0.052456 N\n0.039587 0.637762 0.447544 N\n0.552456 0.539587 0.862238 N\n0.947544 0.460413 0.362238 N\n0.052456 0.960413 0.137762 N\n0.447544 0.039587 0.637762 N\n0.862238 0.552456 0.539587 N\n0.362238 0.947544 0.460413 N\n0.137762 0.052456 0.960413 N\n0.637762 0.447544 0.039587 N\n0.472497 0.299343 0.511834 N\n0.527503 0.799343 0.988166 N\n0.027503 0.700657 0.011834 N\n0.972497 0.200657 0.488166 N\n0.511834 0.472497 0.299343 N\n0.988166 0.527503 0.799343 N\n0.011834 0.027503 0.700657 N\n0.488166 0.972497 0.200657 N\n0.299343 0.511834 0.472497 N\n0.799343 0.988166 0.527503 N\n0.700657 0.011834 0.027503 N\n0.200657 0.488166 0.972497 N\n0.527503 0.700657 0.488166 N\n0.472497 0.200657 0.011834 N\n0.972497 0.299343 0.988166 N\n0.027503 0.799343 0.511834 N\n0.488166 0.527503 0.700657 N\n0.011834 0.472497 0.200657 N\n0.988166 0.972497 0.299343 N\n0.511834 0.027503 0.799343 N\n0.700657 0.488166 0.527503 N\n0.200657 0.011834 0.472497 N\n0.299343 0.988166 0.972497 N\n0.799343 0.511834 0.027503 N\n0.228869 0.271131 0.728869 N\n0.771131 0.771131 0.771131 N\n0.271131 0.728869 0.228869 N\n0.728869 0.228869 0.271131 N\n0.771131 0.728869 0.271131 N\n0.228869 0.228869 0.228869 N\n0.728869 0.271131 0.771131 N\n0.271131 0.771131 0.728869 N\n",
"nsites": 216,
"nelements": 5,
"elements": [
"Na",
"H",
"Ru",
"C",
"N"
],
"chemical_system": "C-H-N-Na-Ru",
"density": 1.3774410772687964,
"density_atomic": 0.08540771437350937,
"volume": 2529.0455503278986,
"volume_molar": 7.051050135428828,
"formula_full": "Na4 H96 Ru4 C32 N80",
"formula_reduced": "NaH24Ru(C2N5)4",
"formula_anonymous": "ABC8D20E24",
"energy": -1342.1624636400002,
"energy_per_atom": -6.213715109444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1313.28246364,
"band_gap": 0.2587,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0012796,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.092000Z",
"spacegroup": 205
}
]
}