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=energy&page=13",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=11",
"results": [
{
"id": "mp-1197634",
"created_at": "2022-09-04T14:45:23.576574Z",
"structure_string": "Al8 P16 H128 C16 N24 O64\n1.0\n8.611108 0.000000 0.000000\n0.000000 16.817645 0.000000\n0.000000 0.000000 17.476026\nAl P H C N O\n8 16 128 16 24 64\ndirect\n0.016010 0.845396 0.236286 Al\n0.483990 0.154604 0.736286 Al\n0.516010 0.654604 0.763714 Al\n0.983990 0.345396 0.263714 Al\n0.003003 0.596402 0.253102 Al\n0.496997 0.403598 0.753102 Al\n0.503003 0.903598 0.746898 Al\n0.996997 0.096402 0.246898 Al\n0.832145 0.713411 0.144921 P\n0.667855 0.286589 0.644921 P\n0.332145 0.786589 0.855079 P\n0.167855 0.213411 0.355079 P\n0.806412 0.963001 0.330074 P\n0.693588 0.036999 0.830074 P\n0.306412 0.536999 0.669926 P\n0.193588 0.463001 0.169926 P\n0.166439 0.974138 0.134363 P\n0.333561 0.025862 0.634363 P\n0.666439 0.525862 0.865637 P\n0.833561 0.474138 0.365637 P\n0.202439 0.724999 0.340756 P\n0.297561 0.275001 0.840756 P\n0.702439 0.775001 0.659244 P\n0.797561 0.224999 0.159244 P\n0.147730 0.600157 0.441703 H\n0.352270 0.399843 0.941703 H\n0.647730 0.899843 0.558297 H\n0.852270 0.100157 0.058297 H\n0.211416 0.544673 0.515336 H\n0.288584 0.455327 0.015336 H\n0.711416 0.955327 0.484664 H\n0.788584 0.044673 0.984664 H\n0.063652 0.507935 0.455125 H\n0.436348 0.492065 0.955125 H\n0.563652 0.992065 0.544875 H\n0.936348 0.007935 0.044875 H\n0.117603 0.079651 0.446582 H\n0.382397 0.920349 0.946582 H\n0.617603 0.420349 0.553418 H\n0.882397 0.579651 0.053418 H\n0.141910 0.011269 0.517552 H\n0.358090 0.988731 0.017552 H\n0.641910 0.488731 0.482448 H\n0.858090 0.511269 0.982448 H\n0.015352 0.992536 0.444381 H\n0.484648 0.007464 0.944381 H\n0.515352 0.507464 0.555619 H\n0.984648 0.492536 0.055619 H\n0.857332 0.833514 0.431161 H\n0.642668 0.166486 0.931161 H\n0.357332 0.666486 0.568839 H\n0.142668 0.333514 0.068839 H\n0.968451 0.750426 0.445747 H\n0.531549 0.249574 0.945747 H\n0.468451 0.749574 0.554253 H\n0.031549 0.250426 0.054253 H\n0.812013 0.774444 0.505605 H\n0.687987 0.225556 0.005605 H\n0.312013 0.725556 0.494395 H\n0.187987 0.274444 0.994395 H\n0.968359 0.755697 0.016015 H\n0.531641 0.244303 0.516015 H\n0.468359 0.744303 0.983985 H\n0.031641 0.255697 0.483985 H\n0.041563 0.850585 0.014287 H\n0.458437 0.149415 0.514287 H\n0.541563 0.649415 0.985713 H\n0.958437 0.350585 0.485713 H\n0.073743 0.787460 0.937547 H\n0.426257 0.212540 0.437547 H\n0.573743 0.712540 0.062453 H\n0.926257 0.287460 0.562453 H\n0.443273 0.817041 0.273151 H\n0.056727 0.182959 0.773151 H\n0.943273 0.682959 0.726849 H\n0.556727 0.317041 0.226849 H\n0.568675 0.822325 0.199099 H\n0.931325 0.177675 0.699099 H\n0.068675 0.677675 0.800901 H\n0.431325 0.322325 0.300901 H\n0.557585 0.901300 0.262995 H\n0.942415 0.098700 0.762995 H\n0.057585 0.598700 0.737005 H\n0.442415 0.401300 0.237005 H\n0.409902 0.883634 0.201976 H\n0.090098 0.116366 0.701976 H\n0.909902 0.616366 0.798024 H\n0.590098 0.383634 0.298024 H\n0.612633 0.628768 0.233651 H\n0.887367 0.371232 0.733651 H\n0.112633 0.871232 0.766349 H\n0.387367 0.128768 0.266349 H\n0.454888 0.566334 0.233545 H\n0.045112 0.433666 0.733545 H\n0.954888 0.933666 0.766455 H\n0.545112 0.066334 0.266455 H\n0.462675 0.649641 0.292065 H\n0.037325 0.350359 0.792065 H\n0.962675 0.850359 0.707935 H\n0.537325 0.149641 0.207935 H\n0.580194 0.567241 0.308553 H\n0.919806 0.432759 0.808553 H\n0.080194 0.932759 0.691447 H\n0.419806 0.067241 0.191447 H\n0.248471 0.503773 0.350019 H\n0.251529 0.496227 0.850019 H\n0.748471 0.996227 0.649981 H\n0.751529 0.003773 0.149981 H\n0.305948 0.442283 0.427791 H\n0.194052 0.557717 0.927791 H\n0.805948 0.057717 0.572209 H\n0.694052 0.942283 0.072209 H\n0.397575 0.536052 0.414032 H\n0.102425 0.463948 0.914032 H\n0.897575 0.963948 0.585968 H\n0.602425 0.036052 0.085968 H\n0.224031 0.988545 0.351663 H\n0.275969 0.011455 0.851663 H\n0.724031 0.511455 0.648337 H\n0.775969 0.488545 0.148337 H\n0.244598 0.914085 0.422944 H\n0.255402 0.085915 0.922944 H\n0.744598 0.585915 0.577056 H\n0.755402 0.414085 0.077056 H\n0.359447 0.002517 0.428497 H\n0.140553 0.997483 0.928497 H\n0.859447 0.497483 0.571503 H\n0.640553 0.502517 0.071503 H\n0.745379 0.664447 0.421065 H\n0.754621 0.335553 0.921064 H\n0.245379 0.835553 0.578936 H\n0.254621 0.164447 0.078936 H\n0.785959 0.727451 0.341721 H\n0.714041 0.272549 0.841721 H\n0.285959 0.772549 0.658279 H\n0.214041 0.227451 0.158279 H\n0.629368 0.751143 0.404653 H\n0.870632 0.248857 0.904653 H\n0.129368 0.748857 0.595347 H\n0.370632 0.251143 0.095347 H\n0.868951 0.888622 0.913054 H\n0.631049 0.111378 0.413054 H\n0.368951 0.611378 0.086946 H\n0.131049 0.388622 0.586946 H\n0.758369 0.840628 0.986565 H\n0.741631 0.159372 0.486565 H\n0.258369 0.659372 0.013435 H\n0.241631 0.340628 0.513435 H\n0.809943 0.787632 0.902044 H\n0.690057 0.212368 0.402044 H\n0.309943 0.712368 0.097956 H\n0.190057 0.287632 0.597956 H\n0.287534 0.503904 0.409579 C\n0.212466 0.496096 0.909579 C\n0.787534 0.996096 0.590421 C\n0.712466 0.003904 0.090421 C\n0.246134 0.978343 0.412574 C\n0.253866 0.021657 0.912574 C\n0.746134 0.521657 0.587426 C\n0.753866 0.478343 0.087426 C\n0.746790 0.726291 0.401301 C\n0.753210 0.273709 0.901301 C\n0.246790 0.773709 0.598699 C\n0.253210 0.226291 0.098699 C\n0.848984 0.832434 0.943295 C\n0.651016 0.167566 0.443295 C\n0.348984 0.667566 0.056705 C\n0.151016 0.332434 0.556705 C\n0.168172 0.541445 0.458892 N\n0.331828 0.458555 0.958892 N\n0.668172 0.958555 0.541108 N\n0.831828 0.041445 0.041108 N\n0.122483 0.017602 0.458479 N\n0.377517 0.982398 0.958479 N\n0.622483 0.482398 0.541521 N\n0.877517 0.517602 0.041521 N\n0.855173 0.773636 0.449490 N\n0.644827 0.226364 0.949490 N\n0.355173 0.726364 0.550510 N\n0.144827 0.273636 0.050510 N\n0.994358 0.804996 0.980771 N\n0.505642 0.195004 0.480771 N\n0.494358 0.695004 0.019229 N\n0.005642 0.304996 0.519229 N\n0.495725 0.856573 0.233909 N\n0.004275 0.143427 0.733909 N\n0.995725 0.643427 0.766091 N\n0.504275 0.356573 0.266091 N\n0.526815 0.603195 0.266874 N\n0.973185 0.396805 0.766874 N\n0.026815 0.896805 0.733126 N\n0.473185 0.103195 0.233126 N\n0.946303 0.782795 0.164488 O\n0.553697 0.217205 0.664488 O\n0.446303 0.717205 0.835512 O\n0.053697 0.282795 0.335512 O\n0.848473 0.649757 0.211384 O\n0.651527 0.350243 0.711384 O\n0.348473 0.850243 0.788616 O\n0.151527 0.149757 0.288616 O\n0.662387 0.740759 0.145365 O\n0.837613 0.259241 0.645365 O\n0.162387 0.759241 0.854635 O\n0.337613 0.240759 0.354635 O\n0.884762 0.678198 0.068214 O\n0.615238 0.321802 0.568214 O\n0.384762 0.821802 0.931786 O\n0.115238 0.178198 0.431786 O\n0.103072 0.797756 0.314301 O\n0.396928 0.202244 0.814301 O\n0.603072 0.702244 0.685699 O\n0.896928 0.297756 0.185699 O\n0.853962 0.895526 0.272816 O\n0.646038 0.104474 0.772816 O\n0.353962 0.604474 0.727184 O\n0.146038 0.395526 0.227184 O\n0.919754 0.034551 0.317432 O\n0.580246 0.965449 0.817432 O\n0.419754 0.465449 0.682568 O\n0.080246 0.534551 0.182568 O\n0.637956 0.984870 0.313020 O\n0.862044 0.015130 0.813020 O\n0.137956 0.515130 0.686980 O\n0.362044 0.484870 0.186980 O\n0.836385 0.934960 0.413056 O\n0.663615 0.065040 0.913056 O\n0.336385 0.565040 0.586944 O\n0.163615 0.434960 0.086944 O\n0.161531 0.906523 0.196971 O\n0.338469 0.093477 0.696971 O\n0.661532 0.593477 0.803029 O\n0.838468 0.406523 0.303029 O\n0.074421 0.046444 0.168235 O\n0.425579 0.953556 0.668235 O\n0.574421 0.453556 0.831765 O\n0.925579 0.546444 0.331765 O\n0.083417 0.947499 0.061097 O\n0.416583 0.052501 0.561097 O\n0.583417 0.552501 0.938903 O\n0.916583 0.447499 0.438903 O\n0.336892 0.997227 0.122209 O\n0.163108 0.002773 0.622209 O\n0.836892 0.502773 0.877791 O\n0.663108 0.497227 0.377791 O\n0.156717 0.653117 0.288407 O\n0.343283 0.346883 0.788407 O\n0.656717 0.846883 0.711593 O\n0.843283 0.153117 0.211593 O\n0.376347 0.739371 0.329884 O\n0.123653 0.260629 0.829884 O\n0.876347 0.760629 0.670116 O\n0.623653 0.239371 0.170116 O\n0.156701 0.707696 0.424720 O\n0.343299 0.292304 0.924720 O\n0.656701 0.792304 0.575280 O\n0.843299 0.207696 0.075280 O\n",
"nsites": 256,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 1.5699222606788716,
"density_atomic": 0.10115167206589575,
"volume": 2530.8528744164264,
"volume_molar": 5.953575098666533,
"formula_full": "Al8 P16 H128 C16 N24 O64",
"formula_reduced": "AlP2H16C2N3O8",
"formula_anonymous": "AB2C2D3E8F16",
"energy": -1544.32624196,
"energy_per_atom": -6.03252438265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1491.69424196,
"band_gap": 4.8646,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.161000Z",
"spacegroup": 19
},
{
"id": "mp-648157",
"created_at": "2022-09-04T14:40:11.113057Z",
"structure_string": "Os24 C76 O80\n1.0\n10.620436 0.000000 0.000000\n0.000000 16.680954 0.000000\n0.000000 0.000000 17.236616\nOs C O\n24 76 80\ndirect\n0.273914 0.390436 0.908836 Os\n0.435700 0.820822 0.831082 Os\n0.226086 0.890436 0.908836 Os\n0.935700 0.679178 0.168918 Os\n0.773914 0.109564 0.408836 Os\n0.715458 0.652031 0.250000 Os\n0.284542 0.347969 0.750000 Os\n0.564300 0.179178 0.168918 Os\n0.935700 0.679178 0.331082 Os\n0.226086 0.890436 0.591164 Os\n0.435700 0.820822 0.668918 Os\n0.273914 0.390436 0.591164 Os\n0.564300 0.179178 0.331082 Os\n0.669515 0.816048 0.750000 Os\n0.830485 0.316048 0.750000 Os\n0.064300 0.320822 0.831082 Os\n0.726086 0.609564 0.408836 Os\n0.215458 0.847969 0.750000 Os\n0.169515 0.683952 0.250000 Os\n0.726086 0.609564 0.091164 Os\n0.330485 0.183952 0.250000 Os\n0.773914 0.109564 0.091164 Os\n0.784542 0.152031 0.250000 Os\n0.064300 0.320822 0.668918 Os\n0.636438 0.700969 0.750000 C\n0.527231 0.882873 0.904694 C\n0.454971 0.728268 0.892388 C\n0.776484 0.599597 0.984995 C\n0.545029 0.271732 0.107612 C\n0.669558 0.719358 0.424775 C\n0.830442 0.219358 0.424775 C\n0.086186 0.770880 0.750000 C\n0.833576 0.761333 0.250000 C\n0.214600 0.193181 0.334287 C\n0.913814 0.229120 0.250000 C\n0.169558 0.780642 0.575225 C\n0.169558 0.780642 0.924775 C\n0.785400 0.806819 0.665713 C\n0.863562 0.200969 0.750000 C\n0.303239 0.992414 0.873867 C\n0.333576 0.738667 0.750000 C\n0.839054 0.434233 0.750000 C\n0.196761 0.492414 0.626133 C\n0.166424 0.238667 0.750000 C\n0.938521 0.065188 0.077262 C\n0.592153 0.568656 0.250000 C\n0.136438 0.799031 0.250000 C\n0.223516 0.400403 0.484995 C\n0.907847 0.068656 0.250000 C\n0.339054 0.065767 0.250000 C\n0.196761 0.492414 0.873867 C\n0.276484 0.900403 0.015005 C\n0.303239 0.992414 0.626133 C\n0.785400 0.806819 0.834287 C\n0.413814 0.270880 0.750000 C\n0.472769 0.117127 0.095306 C\n0.561479 0.565188 0.422738 C\n0.276484 0.900403 0.484995 C\n0.214600 0.193181 0.165713 C\n0.160946 0.565767 0.250000 C\n0.407847 0.431344 0.750000 C\n0.696761 0.007586 0.126133 C\n0.061479 0.934812 0.577262 C\n0.527231 0.882873 0.595306 C\n0.669558 0.719358 0.075225 C\n0.454971 0.728268 0.607612 C\n0.586186 0.729120 0.250000 C\n0.723516 0.099597 0.515005 C\n0.938521 0.065188 0.422738 C\n0.438521 0.434812 0.577262 C\n0.061479 0.934812 0.922738 C\n0.830442 0.219358 0.075225 C\n0.092153 0.931344 0.750000 C\n0.561479 0.565188 0.077262 C\n0.285400 0.693181 0.165713 C\n0.972769 0.382873 0.904694 C\n0.776484 0.599597 0.515005 C\n0.954971 0.771732 0.392388 C\n0.714600 0.306819 0.665713 C\n0.363562 0.299031 0.250000 C\n0.223516 0.400403 0.015005 C\n0.660946 0.934233 0.750000 C\n0.330442 0.280642 0.924775 C\n0.045029 0.228268 0.892388 C\n0.954971 0.771732 0.107612 C\n0.666424 0.261333 0.250000 C\n0.545029 0.271732 0.392388 C\n0.045029 0.228268 0.607612 C\n0.330442 0.280642 0.575225 C\n0.027231 0.617127 0.095306 C\n0.714600 0.306819 0.834287 C\n0.803239 0.507586 0.373867 C\n0.803239 0.507586 0.126133 C\n0.972769 0.382873 0.595306 C\n0.285400 0.693181 0.334287 C\n0.027231 0.617127 0.404694 C\n0.472769 0.117127 0.404694 C\n0.696761 0.007586 0.373867 C\n0.438521 0.434812 0.922738 C\n0.723516 0.099597 0.984995 C\n0.611175 0.091742 0.250000 O\n0.154517 0.496680 0.250000 O\n0.460690 0.539029 0.426713 O\n0.039310 0.039029 0.426713 O\n0.916852 0.421367 0.550519 O\n0.536403 0.331142 0.071617 O\n0.346547 0.052724 0.644905 O\n0.987731 0.281203 0.250000 O\n0.388825 0.908258 0.750000 O\n0.649097 0.298414 0.612319 O\n0.083148 0.578633 0.449481 O\n0.365615 0.216250 0.937264 O\n0.846547 0.447276 0.355095 O\n0.083148 0.578633 0.050519 O\n0.185591 0.168229 0.750000 O\n0.695223 0.097274 0.919999 O\n0.036403 0.168858 0.571617 O\n0.846547 0.447276 0.144905 O\n0.013503 0.980258 0.750000 O\n0.134385 0.716250 0.937264 O\n0.036403 0.168858 0.928383 O\n0.845483 0.503320 0.750000 O\n0.463597 0.668858 0.571617 O\n0.888825 0.591742 0.250000 O\n0.986497 0.019742 0.250000 O\n0.365615 0.216250 0.562736 O\n0.653453 0.947276 0.144905 O\n0.865615 0.283750 0.437264 O\n0.649097 0.298414 0.887681 O\n0.653453 0.947276 0.355095 O\n0.416852 0.078633 0.449481 O\n0.304777 0.902726 0.419999 O\n0.346547 0.052724 0.855095 O\n0.536403 0.331142 0.428383 O\n0.916852 0.421367 0.949481 O\n0.039310 0.039029 0.073287 O\n0.119332 0.867346 0.250000 O\n0.350903 0.701586 0.387681 O\n0.134385 0.716250 0.562736 O\n0.012269 0.718797 0.750000 O\n0.380668 0.367346 0.250000 O\n0.619332 0.632654 0.750000 O\n0.850903 0.798414 0.612319 O\n0.345483 0.996680 0.250000 O\n0.960690 0.960971 0.573287 O\n0.539310 0.460971 0.926713 O\n0.153453 0.552724 0.855095 O\n0.111175 0.408258 0.750000 O\n0.583148 0.921367 0.949481 O\n0.804777 0.597274 0.580001 O\n0.487731 0.218797 0.750000 O\n0.865615 0.283750 0.062736 O\n0.634385 0.783750 0.437264 O\n0.880668 0.132654 0.750000 O\n0.195223 0.402726 0.419999 O\n0.685591 0.331771 0.250000 O\n0.149097 0.201586 0.112319 O\n0.149097 0.201586 0.387681 O\n0.304777 0.902726 0.080001 O\n0.634385 0.783750 0.062736 O\n0.695223 0.097274 0.580001 O\n0.512269 0.781203 0.250000 O\n0.350903 0.701586 0.112319 O\n0.654517 0.003320 0.750000 O\n0.814409 0.831771 0.250000 O\n0.963597 0.831142 0.428383 O\n0.195223 0.402726 0.080001 O\n0.463597 0.668858 0.928383 O\n0.314409 0.668229 0.750000 O\n0.486497 0.480258 0.750000 O\n0.513503 0.519742 0.250000 O\n0.804777 0.597274 0.919999 O\n0.583148 0.921367 0.550519 O\n0.153453 0.552724 0.644905 O\n0.416852 0.078633 0.050519 O\n0.539310 0.460971 0.573287 O\n0.960690 0.960971 0.926713 O\n0.850903 0.798414 0.887681 O\n0.963597 0.831142 0.071617 O\n0.460690 0.539029 0.073287 O\n",
"nsites": 180,
"nelements": 3,
"elements": [
"Os",
"C",
"O"
],
"chemical_system": "C-O-Os",
"density": 3.675110276392419,
"density_atomic": 0.0589463974102348,
"volume": 3053.6217293704667,
"volume_molar": 10.216299934479764,
"formula_full": "Os24 C76 O80",
"formula_reduced": "Os6C19O20",
"formula_anonymous": "A6B19C20",
"energy": -1538.38852172,
"energy_per_atom": -8.546602898444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1483.42852172,
"band_gap": 2.7473,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.414000Z",
"spacegroup": 62
},
{
"id": "mp-1200006",
"created_at": "2022-09-04T14:42:46.383070Z",
"structure_string": "Ag16 H128 C48 S32 N16 O48\n1.0\n9.264681 0.000000 0.000000\n-0.000000 17.220560 0.000000\n0.000000 0.000000 21.866226\nAg H C S N O\n16 128 48 32 16 48\ndirect\n0.587237 0.759015 0.470613 Ag\n0.087237 0.740985 0.529387 Ag\n0.412763 0.259015 0.029387 Ag\n0.912763 0.240985 0.970613 Ag\n0.412763 0.240985 0.529387 Ag\n0.912763 0.259015 0.470613 Ag\n0.587237 0.740985 0.970613 Ag\n0.087237 0.759015 0.029387 Ag\n0.466626 0.759149 0.670307 Ag\n0.966626 0.740851 0.329693 Ag\n0.533374 0.259149 0.829693 Ag\n0.033374 0.240851 0.170307 Ag\n0.533374 0.240851 0.329693 Ag\n0.033374 0.259149 0.670307 Ag\n0.466626 0.740851 0.170307 Ag\n0.966626 0.759149 0.829693 Ag\n0.437623 0.581406 0.748346 H\n0.937623 0.918594 0.251654 H\n0.562377 0.081406 0.751654 H\n0.062377 0.418594 0.248346 H\n0.562377 0.418594 0.251654 H\n0.062377 0.081406 0.748346 H\n0.437623 0.918594 0.248346 H\n0.937623 0.581406 0.751654 H\n0.565478 0.556696 0.689463 H\n0.065478 0.943304 0.310537 H\n0.434522 0.056696 0.810537 H\n0.934522 0.443304 0.189463 H\n0.434522 0.443304 0.310537 H\n0.934522 0.056696 0.689463 H\n0.565478 0.943304 0.189463 H\n0.065478 0.556696 0.810537 H\n0.608547 0.538143 0.767414 H\n0.108547 0.961857 0.232586 H\n0.391453 0.038143 0.732586 H\n0.891453 0.461857 0.267414 H\n0.391453 0.461857 0.232586 H\n0.891453 0.038143 0.767414 H\n0.608547 0.961857 0.267414 H\n0.108547 0.538143 0.732586 H\n0.568538 0.770372 0.809687 H\n0.068538 0.729628 0.190313 H\n0.431462 0.270372 0.690313 H\n0.931462 0.229628 0.309687 H\n0.431462 0.229628 0.190313 H\n0.931462 0.270372 0.809687 H\n0.568538 0.729628 0.309687 H\n0.068538 0.770372 0.690313 H\n0.486683 0.679061 0.827404 H\n0.986683 0.820939 0.172596 H\n0.513317 0.179061 0.672596 H\n0.013317 0.320939 0.327404 H\n0.513317 0.320939 0.172596 H\n0.013317 0.179061 0.827404 H\n0.486683 0.820939 0.327404 H\n0.986683 0.679061 0.672596 H\n0.625865 0.955028 0.540734 H\n0.125865 0.544972 0.459266 H\n0.374135 0.455028 0.959266 H\n0.874135 0.044972 0.040734 H\n0.374135 0.044972 0.459266 H\n0.874135 0.455028 0.540734 H\n0.625865 0.544972 0.040734 H\n0.125865 0.955028 0.959266 H\n0.441658 0.930685 0.557622 H\n0.941658 0.569315 0.442378 H\n0.558342 0.430685 0.942378 H\n0.058342 0.069315 0.057622 H\n0.558342 0.069315 0.442378 H\n0.058342 0.430685 0.557622 H\n0.441658 0.569315 0.057622 H\n0.941658 0.930685 0.942378 H\n0.564608 0.953265 0.619030 H\n0.064608 0.546735 0.380970 H\n0.435392 0.453265 0.880970 H\n0.935392 0.046735 0.119030 H\n0.435392 0.046735 0.380970 H\n0.935392 0.453265 0.619030 H\n0.564608 0.546735 0.119030 H\n0.064608 0.953265 0.880970 H\n0.560190 0.584338 0.385008 H\n0.060190 0.915662 0.614992 H\n0.439810 0.084338 0.114992 H\n0.939810 0.415662 0.885008 H\n0.439810 0.415662 0.614992 H\n0.939810 0.084338 0.385008 H\n0.560190 0.915662 0.885008 H\n0.060190 0.584338 0.114992 H\n0.590430 0.553212 0.461591 H\n0.090430 0.946788 0.538409 H\n0.409570 0.053212 0.038409 H\n0.909570 0.446788 0.961591 H\n0.409570 0.446788 0.538409 H\n0.909570 0.053212 0.461591 H\n0.590430 0.946788 0.961591 H\n0.090430 0.553212 0.038409 H\n0.437581 0.515878 0.420684 H\n0.937581 0.984122 0.579316 H\n0.562419 0.015878 0.079316 H\n0.062419 0.484122 0.920684 H\n0.562419 0.484122 0.579316 H\n0.062419 0.015878 0.420684 H\n0.437581 0.984122 0.920684 H\n0.937581 0.515878 0.079316 H\n0.292450 0.627817 0.361590 H\n0.792450 0.872183 0.638410 H\n0.707550 0.127817 0.138410 H\n0.207550 0.372183 0.861590 H\n0.707550 0.372183 0.638410 H\n0.207550 0.127817 0.361590 H\n0.292450 0.872183 0.861590 H\n0.792450 0.627817 0.138410 H\n0.309206 0.727851 0.380068 H\n0.809206 0.772149 0.619932 H\n0.690794 0.227851 0.119932 H\n0.190794 0.272149 0.880068 H\n0.690794 0.272149 0.619932 H\n0.190794 0.227851 0.380068 H\n0.309206 0.772149 0.880068 H\n0.809206 0.727851 0.119932 H\n0.624939 0.932603 0.388063 H\n0.124939 0.567397 0.611937 H\n0.375061 0.432603 0.111937 H\n0.875061 0.067397 0.888063 H\n0.375061 0.067397 0.611937 H\n0.875061 0.432603 0.388063 H\n0.624939 0.567397 0.888063 H\n0.124939 0.932603 0.111937 H\n0.804614 0.920359 0.417716 H\n0.304614 0.579641 0.582284 H\n0.195386 0.420359 0.082284 H\n0.695386 0.079641 0.917716 H\n0.195386 0.079641 0.582284 H\n0.695386 0.420359 0.417716 H\n0.804614 0.579641 0.917716 H\n0.304614 0.920359 0.082284 H\n0.778872 0.934286 0.337437 H\n0.278872 0.565714 0.662563 H\n0.221128 0.434286 0.162563 H\n0.721128 0.065714 0.837437 H\n0.221128 0.065714 0.662563 H\n0.721128 0.434286 0.337437 H\n0.778872 0.565714 0.837437 H\n0.278872 0.934286 0.162563 H\n0.586696 0.707562 0.812674 C\n0.086696 0.792438 0.187326 C\n0.413304 0.207562 0.687326 C\n0.913304 0.292438 0.312674 C\n0.413304 0.292438 0.187326 C\n0.913304 0.207562 0.812674 C\n0.586696 0.792438 0.312674 C\n0.086696 0.707562 0.687326 C\n0.283008 0.670545 0.398601 C\n0.783008 0.829455 0.601399 C\n0.716992 0.170545 0.101399 C\n0.216992 0.329455 0.898601 C\n0.716992 0.329455 0.601399 C\n0.216992 0.170545 0.398601 C\n0.283008 0.829455 0.898601 C\n0.783008 0.670545 0.101399 C\n0.552253 0.577774 0.736422 C\n0.052253 0.922226 0.263578 C\n0.447747 0.077774 0.763578 C\n0.947747 0.422226 0.236422 C\n0.447747 0.422226 0.263578 C\n0.947747 0.077774 0.736422 C\n0.552253 0.922226 0.236422 C\n0.052253 0.577774 0.763578 C\n0.553365 0.927041 0.573671 C\n0.053365 0.572959 0.426329 C\n0.446635 0.427041 0.926329 C\n0.946635 0.072959 0.073671 C\n0.446635 0.072959 0.426329 C\n0.946635 0.427041 0.573671 C\n0.553365 0.572959 0.073671 C\n0.053365 0.927041 0.926329 C\n0.507128 0.566737 0.427583 C\n0.007128 0.933263 0.572417 C\n0.492872 0.066737 0.072417 C\n0.992872 0.433263 0.927583 C\n0.492872 0.433263 0.572417 C\n0.992872 0.066737 0.427583 C\n0.507128 0.933263 0.927583 C\n0.007128 0.566737 0.072417 C\n0.732637 0.909024 0.378969 C\n0.232637 0.590976 0.621031 C\n0.267363 0.409024 0.121031 C\n0.767363 0.090976 0.878969 C\n0.267363 0.090976 0.621031 C\n0.767363 0.409024 0.378969 C\n0.732637 0.590976 0.878969 C\n0.232637 0.909024 0.121031 C\n0.635420 0.673138 0.737018 S\n0.135420 0.826862 0.262982 S\n0.364580 0.173138 0.762982 S\n0.864580 0.326862 0.237018 S\n0.364580 0.326862 0.262982 S\n0.864580 0.173138 0.737018 S\n0.635420 0.826862 0.237018 S\n0.135420 0.673138 0.762982 S\n0.595054 0.824773 0.578353 S\n0.095054 0.675227 0.421647 S\n0.404946 0.324773 0.921647 S\n0.904946 0.175227 0.078353 S\n0.404946 0.175227 0.421647 S\n0.904946 0.324773 0.578353 S\n0.595054 0.675227 0.078353 S\n0.095054 0.824773 0.921647 S\n0.405307 0.646068 0.460931 S\n0.905307 0.853932 0.539069 S\n0.594693 0.146068 0.039069 S\n0.094693 0.353932 0.960931 S\n0.594693 0.353932 0.539069 S\n0.094693 0.146068 0.460931 S\n0.405307 0.853932 0.960931 S\n0.905307 0.646068 0.039069 S\n0.720950 0.804474 0.373074 S\n0.220950 0.695526 0.626926 S\n0.279050 0.304474 0.126926 S\n0.779050 0.195526 0.873074 S\n0.279050 0.195526 0.626926 S\n0.779050 0.304474 0.373074 S\n0.720950 0.695526 0.873074 S\n0.220950 0.804474 0.126926 S\n0.273550 0.883541 0.730769 N\n0.773550 0.616459 0.269231 N\n0.726450 0.383541 0.769231 N\n0.226450 0.116459 0.230769 N\n0.726450 0.116459 0.269231 N\n0.226450 0.383541 0.730769 N\n0.273550 0.616459 0.230769 N\n0.773550 0.883541 0.769231 N\n0.766359 0.636011 0.560880 N\n0.266359 0.863989 0.439120 N\n0.233641 0.136011 0.939120 N\n0.733641 0.363989 0.060880 N\n0.233641 0.363989 0.439120 N\n0.733641 0.136011 0.560880 N\n0.766359 0.863989 0.060880 N\n0.266359 0.636011 0.939120 N\n0.341586 0.823920 0.752382 O\n0.841586 0.676080 0.247618 O\n0.658414 0.323920 0.747618 O\n0.158414 0.176080 0.252382 O\n0.658414 0.176080 0.247618 O\n0.158414 0.323920 0.752382 O\n0.341586 0.676080 0.252382 O\n0.841586 0.823920 0.747618 O\n0.279540 0.897180 0.673927 O\n0.779540 0.602820 0.326073 O\n0.720460 0.397180 0.826073 O\n0.220460 0.102820 0.173927 O\n0.720460 0.102820 0.326073 O\n0.220460 0.397180 0.673927 O\n0.279540 0.602820 0.173927 O\n0.779540 0.897180 0.826073 O\n0.202750 0.925998 0.766582 O\n0.702750 0.574002 0.233418 O\n0.797250 0.425998 0.733418 O\n0.297250 0.074002 0.266582 O\n0.797250 0.074002 0.233418 O\n0.297250 0.425998 0.766582 O\n0.202750 0.574002 0.266582 O\n0.702750 0.925998 0.733418 O\n0.793297 0.671860 0.510451 O\n0.293297 0.828140 0.489549 O\n0.206703 0.171860 0.989549 O\n0.706703 0.328140 0.010451 O\n0.206703 0.328140 0.489549 O\n0.706703 0.171860 0.510451 O\n0.793297 0.828140 0.010451 O\n0.293297 0.671860 0.989549 O\n0.637091 0.621788 0.575718 O\n0.137091 0.878212 0.424282 O\n0.362909 0.121788 0.924282 O\n0.862909 0.378212 0.075718 O\n0.362909 0.378212 0.424282 O\n0.862909 0.121788 0.575718 O\n0.637091 0.878212 0.075718 O\n0.137091 0.621788 0.924282 O\n0.870340 0.616147 0.594883 O\n0.370340 0.883853 0.405117 O\n0.129660 0.116147 0.905117 O\n0.629660 0.383853 0.094883 O\n0.129660 0.383853 0.405117 O\n0.629660 0.116147 0.594883 O\n0.870340 0.883853 0.094883 O\n0.370340 0.616147 0.905117 O\n",
"nsites": 288,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O-S",
"density": 2.1179538710328996,
"density_atomic": 0.08255453103170887,
"volume": 3488.603186291257,
"volume_molar": 7.294742862371685,
"formula_full": "Ag16 H128 C48 S32 N16 O48",
"formula_reduced": "AgH8C3S2NO3",
"formula_anonymous": "ABC2D3E3F8",
"energy": -1534.97359575,
"energy_per_atom": -5.3297694296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1480.12559575,
"band_gap": 2.8787000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.250000Z",
"spacegroup": 61
},
{
"id": "mp-686442",
"created_at": "2022-09-04T14:42:53.986759Z",
"structure_string": "Ba40 Y20 Cu2 Ru18 O120\n1.0\n5.169951 0.000057 2.984840\n3.439307 9.783516 5.982559\n-0.065190 0.032774 59.809726\nBa Y Cu Ru O\n40 20 2 18 120\ndirect\n0.252310 0.125436 0.024452 Ba\n0.249957 0.124772 0.125055 Ba\n0.256082 0.629170 0.022948 Ba\n0.250101 0.125156 0.224948 Ba\n0.250399 0.625179 0.124884 Ba\n0.750389 0.376380 0.074645 Ba\n0.750152 0.374945 0.174981 Ba\n0.249993 0.125134 0.324975 Ba\n0.250048 0.625077 0.224974 Ba\n0.751772 0.874438 0.074757 Ba\n0.249966 0.125056 0.424996 Ba\n0.250069 0.625044 0.324978 Ba\n0.750072 0.374964 0.274993 Ba\n0.750019 0.874881 0.175020 Ba\n0.750049 0.374885 0.375014 Ba\n0.249877 0.125059 0.525014 Ba\n0.249975 0.625010 0.425003 Ba\n0.750067 0.875007 0.274986 Ba\n0.249470 0.123640 0.625378 Ba\n0.749975 0.874975 0.375011 Ba\n0.749921 0.374863 0.475042 Ba\n0.250007 0.625123 0.524975 Ba\n0.248230 0.625468 0.625261 Ba\n0.749975 0.874943 0.475016 Ba\n0.749970 0.375193 0.574967 Ba\n0.254029 0.115897 0.726015 Ba\n0.249333 0.125231 0.825088 Ba\n0.747749 0.374487 0.675552 Ba\n0.749574 0.874810 0.575123 Ba\n0.238908 0.629488 0.726320 Ba\n0.256089 0.117304 0.925321 Ba\n0.743677 0.870835 0.677096 Ba\n0.255487 0.627521 0.823399 Ba\n0.743765 0.382864 0.774674 Ba\n0.240693 0.630359 0.925790 Ba\n0.750658 0.374770 0.874914 Ba\n0.759537 0.869511 0.774190 Ba\n0.746116 0.383927 0.973992 Ba\n0.744641 0.872521 0.876569 Ba\n0.760797 0.870613 0.973719 Ba\n0.005406 0.998520 0.999215 Y\n0.000920 0.000568 0.099703 Y\n0.000645 0.504580 0.998956 Y\n0.000130 0.000158 0.199942 Y\n0.001590 0.500449 0.099592 Y\n0.000050 0.000011 0.299987 Y\n0.000389 0.500039 0.199914 Y\n0.000040 0.999994 0.399993 Y\n0.000024 0.500049 0.299986 Y\n0.000010 0.500031 0.399991 Y\n0.999665 -0.000005 0.500068 Y\n0.998344 0.999551 0.600421 Y\n0.999930 0.499879 0.500039 Y\n0.004147 0.997671 0.799636 Y\n0.994484 0.501479 0.700808 Y\n0.999303 0.995308 0.701078 Y\n0.999074 0.499363 0.600313 Y\n0.000086 0.995801 0.900823 Y\n0.999871 0.504329 0.799160 Y\n0.995945 0.502247 0.900361 Y\n0.499844 0.750036 0.750022 Cu\n0.500122 0.749951 0.949990 Cu\n0.501220 0.250599 0.049646 Ru\n0.500339 0.750307 0.049874 Ru\n0.500329 0.250014 0.149933 Ru\n0.499961 0.250021 0.250005 Ru\n0.500026 0.749965 0.150007 Ru\n0.500026 0.250025 0.349984 Ru\n0.500006 0.749976 0.250002 Ru\n0.500203 0.249993 0.449962 Ru\n0.500027 0.750025 0.349984 Ru\n0.500150 0.750036 0.449966 Ru\n0.499767 0.250034 0.550039 Ru\n0.500032 0.750121 0.549963 Ru\n0.498906 0.249477 0.650330 Ru\n0.500074 0.249762 0.750031 Ru\n0.499670 0.749749 0.650119 Ru\n0.499857 0.249943 0.850034 Ru\n0.499797 0.250117 0.950017 Ru\n0.499872 0.749927 0.850035 Ru\n0.265092 0.132453 0.073615 O\n0.263341 0.366179 0.026854 O\n0.733825 0.132112 0.026813 O\n0.265819 0.366078 0.073620 O\n0.733857 0.132454 0.073615 O\n0.735764 0.366181 0.026854 O\n0.264762 0.632533 0.073735 O\n0.262728 0.867549 0.027045 O\n0.264926 0.132596 0.173508 O\n0.264875 0.367181 0.126558 O\n0.732682 0.631745 0.027115 O\n0.734610 0.132460 0.126585 O\n0.264388 0.867116 0.073700 O\n0.265294 0.367080 0.173526 O\n0.734802 0.132590 0.173509 O\n0.735185 0.367176 0.126559 O\n0.732827 0.632534 0.073735 O\n0.731720 0.867549 0.027045 O\n0.264552 0.867302 0.126633 O\n0.264862 0.367331 0.226560 O\n0.264778 0.632612 0.173541 O\n0.264864 0.132591 0.273505 O\n0.734672 0.132531 0.226559 O\n0.734562 0.632366 0.126614 O\n0.264975 0.867302 0.173545 O\n0.265088 0.367350 0.273513 O\n0.734511 0.867298 0.126635 O\n0.734903 0.132587 0.273506 O\n0.734870 0.367326 0.226561 O\n0.734596 0.632606 0.173542 O\n0.264900 0.132592 0.373480 O\n0.264934 0.367399 0.326521 O\n0.264839 0.632605 0.273507 O\n0.264828 0.867326 0.226559 O\n0.734838 0.132577 0.326517 O\n0.734681 0.632549 0.226553 O\n0.265127 0.367452 0.373484 O\n0.265102 0.867338 0.273512 O\n0.735109 0.132590 0.373480 O\n0.734931 0.867322 0.226560 O\n0.735056 0.367394 0.326522 O\n0.734878 0.632602 0.273508 O\n0.265061 0.132638 0.473444 O\n0.264890 0.632608 0.373480 O\n0.264965 0.867382 0.326521 O\n0.265098 0.367411 0.426493 O\n0.734927 0.132651 0.426484 O\n0.265247 0.367515 0.473448 O\n0.734827 0.632592 0.326516 O\n0.265136 0.867437 0.373485 O\n0.735219 0.132639 0.473445 O\n0.735068 0.867377 0.326522 O\n0.735140 0.367411 0.426494 O\n0.735080 0.632607 0.373481 O\n0.264712 0.132767 0.573452 O\n0.265157 0.367422 0.526489 O\n0.264999 0.632642 0.473446 O\n0.265126 0.867395 0.426491 O\n0.265274 0.367595 0.573427 O\n0.734917 0.632659 0.426484 O\n0.265238 0.867498 0.473454 O\n0.734757 0.132891 0.526470 O\n0.735234 0.132767 0.573453 O\n0.735112 0.367422 0.526489 O\n0.735254 0.632644 0.473446 O\n0.735164 0.867397 0.426491 O\n0.263974 0.133680 0.673176 O\n0.265860 0.367682 0.626359 O\n0.265379 0.632645 0.573377 O\n0.265365 0.867406 0.526456 O\n0.734487 0.133762 0.626350 O\n0.265323 0.867686 0.573399 O\n0.265863 0.368034 0.673220 O\n0.735074 0.632670 0.526451 O\n0.736905 0.133680 0.673177 O\n0.735561 0.632646 0.573377 O\n0.735265 0.867406 0.526456 O\n0.735185 0.367681 0.626359 O\n0.268071 0.632354 0.672975 O\n0.266996 0.867552 0.626246 O\n0.265215 0.133898 0.773420 O\n0.268403 0.366192 0.726401 O\n0.267108 0.868363 0.672905 O\n0.735795 0.632798 0.626281 O\n0.266444 0.365878 0.773536 O\n0.734108 0.134353 0.726307 O\n0.737478 0.632349 0.672976 O\n0.735444 0.867550 0.626246 O\n0.732785 0.133894 0.773421 O\n0.735200 0.366188 0.726402 O\n0.264113 0.133410 0.873324 O\n0.264082 0.630925 0.773797 O\n0.264148 0.366606 0.826674 O\n0.264989 0.869141 0.726102 O\n0.266386 0.366776 0.873368 O\n0.733641 0.133213 0.826629 O\n0.739170 0.630790 0.726009 O\n0.260500 0.869913 0.773918 O\n0.735822 0.133407 0.873325 O\n0.735901 0.366604 0.826674 O\n0.736103 0.630922 0.773797 O\n0.735718 0.869137 0.726101 O\n0.265053 0.133944 0.973573 O\n0.267725 0.632709 0.873225 O\n0.267366 0.366028 0.926594 O\n0.265300 0.867340 0.826767 O\n0.266135 0.365523 0.973668 O\n0.733743 0.632176 0.826816 O\n0.266327 0.867783 0.873178 O\n0.733407 0.134197 0.926479 O\n0.731332 0.133942 0.973573 O\n0.734626 0.366029 0.926595 O\n0.734602 0.632707 0.873226 O\n0.732352 0.867336 0.826767 O\n0.265066 0.631248 0.973822 O\n0.264619 0.868706 0.926280 O\n0.261480 0.868890 0.973926 O\n0.738890 0.630382 0.926145 O\n0.734221 0.631246 0.973822 O\n0.735166 0.868706 0.926279 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ba-Cu-O-Ru-Y",
"density": 6.110944932240432,
"density_atomic": 0.0660849321103481,
"volume": 3026.4084960553723,
"volume_molar": 9.11272898025268,
"formula_full": "Ba40 Y20 Cu2 Ru18 O120",
"formula_reduced": "Ba20Y10Cu(Ru3O20)3",
"formula_anonymous": "AB9C10D20E60",
"energy": -1534.31128554,
"energy_per_atom": -7.6715564277,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1451.87128554,
"band_gap": 0.0449999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.8845249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.825000Z",
"spacegroup": 10
},
{
"id": "mp-1199188",
"created_at": "2022-09-04T14:44:04.044407Z",
"structure_string": "Ti8 Si28 H168 C56 Cl24 O8\n1.0\n12.465276 0.000000 -3.559562\n0.000000 17.613396 0.000000\n0.028402 0.000000 18.719800\nTi Si H C Cl O\n8 28 168 56 24 8\ndirect\n0.416222 0.898735 0.948486 Ti\n0.916222 0.601265 0.448486 Ti\n0.583778 0.101265 0.051514 Ti\n0.083778 0.398735 0.551514 Ti\n0.418582 0.988458 0.158488 Ti\n0.918582 0.511542 0.658488 Ti\n0.581418 0.011542 0.841512 Ti\n0.081418 0.488458 0.341512 Ti\n0.556970 0.256461 0.157936 Si\n0.056970 0.243539 0.657936 Si\n0.443030 0.743539 0.842064 Si\n0.943030 0.756461 0.342064 Si\n0.301098 0.149458 0.203750 Si\n0.801098 0.350542 0.703750 Si\n0.698902 0.850542 0.796250 Si\n0.198902 0.649458 0.296250 Si\n0.369377 0.258906 0.153589 Si\n0.869377 0.241094 0.653589 Si\n0.630623 0.741094 0.846411 Si\n0.130623 0.758906 0.346411 Si\n0.116630 0.125248 0.134912 Si\n0.616630 0.374752 0.634912 Si\n0.883370 0.874752 0.865088 Si\n0.383370 0.625248 0.365088 Si\n0.311410 0.156071 0.334435 Si\n0.811410 0.343929 0.834435 Si\n0.688590 0.843929 0.665565 Si\n0.188590 0.656071 0.165565 Si\n0.612251 0.363542 0.096426 Si\n0.112251 0.136458 0.596426 Si\n0.387749 0.636458 0.903574 Si\n0.887749 0.863542 0.403574 Si\n0.683922 0.232127 0.275889 Si\n0.183922 0.267873 0.775889 Si\n0.316078 0.767873 0.724111 Si\n0.816078 0.732127 0.224111 Si\n0.357764 0.397932 0.174624 H\n0.857764 0.102068 0.674624 H\n0.642236 0.602068 0.825376 H\n0.142236 0.897932 0.325376 H\n0.387652 0.348867 0.261196 H\n0.887652 0.151133 0.761196 H\n0.612348 0.651133 0.738804 H\n0.112348 0.848867 0.238804 H\n0.254787 0.348574 0.201421 H\n0.754787 0.151426 0.701421 H\n0.745213 0.651426 0.798579 H\n0.245213 0.848574 0.298579 H\n0.206673 0.267570 0.044927 H\n0.706673 0.232430 0.544927 H\n0.793327 0.732430 0.955073 H\n0.293327 0.767570 0.455073 H\n0.313733 0.223234 0.018014 H\n0.813733 0.276766 0.518014 H\n0.686267 0.776766 0.981986 H\n0.186267 0.723234 0.481986 H\n0.312835 0.323711 0.030385 H\n0.812835 0.176289 0.530385 H\n0.687165 0.676289 0.969615 H\n0.187165 0.823711 0.469615 H\n0.081667 0.264038 0.109797 H\n0.581667 0.235962 0.609797 H\n0.918333 0.735962 0.890203 H\n0.418333 0.764038 0.390203 H\n0.050792 0.237043 0.193366 H\n0.550792 0.262957 0.693366 H\n0.949208 0.762957 0.806634 H\n0.449208 0.737043 0.306634 H\n0.961796 0.213171 0.105816 H\n0.461796 0.286829 0.605816 H\n0.038204 0.786829 0.894184 H\n0.538204 0.713171 0.394184 H\n0.011615 0.092826 0.008529 H\n0.511615 0.407174 0.508529 H\n0.988385 0.907174 0.991471 H\n0.488385 0.592826 0.491471 H\n0.135687 0.042920 0.029522 H\n0.635687 0.457080 0.529522 H\n0.864313 0.957080 0.970478 H\n0.364313 0.542920 0.470478 H\n0.130529 0.141140 0.004737 H\n0.630529 0.358860 0.504737 H\n0.869471 0.858860 0.995263 H\n0.369471 0.641140 0.495263 H\n0.979170 0.029170 0.140266 H\n0.479170 0.470830 0.640266 H\n0.020830 0.970830 0.859734 H\n0.520830 0.529170 0.359734 H\n0.028312 0.073511 0.228204 H\n0.528312 0.426489 0.728204 H\n0.971688 0.926489 0.771796 H\n0.471688 0.573511 0.271796 H\n0.105502 0.001308 0.199389 H\n0.605502 0.498692 0.699389 H\n0.894498 0.998692 0.800611 H\n0.394498 0.501308 0.300611 H\n0.414163 0.034990 0.369898 H\n0.914163 0.465010 0.869898 H\n0.585837 0.965010 0.630102 H\n0.085837 0.534990 0.130102 H\n0.273973 0.017329 0.345231 H\n0.773973 0.482671 0.845231 H\n0.726027 0.982671 0.654769 H\n0.226027 0.517329 0.154769 H\n0.338410 0.058285 0.433269 H\n0.838410 0.441715 0.933269 H\n0.661590 0.941715 0.566731 H\n0.161590 0.558285 0.066731 H\n0.112118 0.154117 0.316475 H\n0.612118 0.345883 0.816475 H\n0.887882 0.845883 0.683525 H\n0.387882 0.654117 0.183525 H\n0.161069 0.249165 0.318354 H\n0.661069 0.250835 0.818354 H\n0.838931 0.750835 0.681646 H\n0.338931 0.749165 0.181646 H\n0.182264 0.197126 0.402033 H\n0.682264 0.302874 0.902033 H\n0.817736 0.802875 0.597967 H\n0.317736 0.697125 0.097967 H\n0.409476 0.219783 0.449479 H\n0.909476 0.280217 0.949479 H\n0.590524 0.780217 0.550521 H\n0.090524 0.719783 0.050521 H\n0.401232 0.281309 0.373195 H\n0.901232 0.218691 0.873195 H\n0.598768 0.718691 0.626805 H\n0.098768 0.781309 0.126805 H\n0.498006 0.206370 0.392886 H\n0.998006 0.293630 0.892886 H\n0.501994 0.793630 0.607114 H\n0.001994 0.706370 0.107114 H\n0.439227 0.405937 0.008395 H\n0.939227 0.094063 0.508395 H\n0.560773 0.594063 0.991605 H\n0.060773 0.905937 0.491605 H\n0.496827 0.328966 0.970143 H\n0.996827 0.171034 0.470143 H\n0.503173 0.671034 0.029857 H\n0.003173 0.828966 0.529857 H\n0.550318 0.422250 0.971878 H\n0.050318 0.077750 0.471878 H\n0.449682 0.577750 0.028122 H\n0.949682 0.922250 0.528122 H\n0.641787 0.500608 0.123907 H\n0.141787 0.999392 0.623907 H\n0.358213 0.499392 0.876093 H\n0.858213 0.000608 0.376093 H\n0.687490 0.446742 0.206840 H\n0.187490 0.053258 0.706840 H\n0.312510 0.553258 0.793160 H\n0.812510 0.946742 0.293160 H\n0.547725 0.464076 0.168840 H\n0.047725 0.035924 0.668840 H\n0.452275 0.535924 0.831160 H\n0.952275 0.964076 0.331160 H\n0.771999 0.390821 0.052720 H\n0.271999 0.109179 0.552720 H\n0.228001 0.609179 0.947280 H\n0.728001 0.890821 0.447280 H\n0.741635 0.291818 0.044447 H\n0.241635 0.208182 0.544447 H\n0.258365 0.708182 0.955553 H\n0.758365 0.791818 0.455553 H\n0.808468 0.331571 0.132492 H\n0.308468 0.168429 0.632492 H\n0.191532 0.668429 0.867508 H\n0.691532 0.831571 0.367508 H\n0.736179 0.311031 0.389158 H\n0.236179 0.188969 0.889158 H\n0.263821 0.688969 0.610842 H\n0.763821 0.811031 0.110842 H\n0.600012 0.329247 0.340966 H\n0.100012 0.170753 0.840966 H\n0.399988 0.670753 0.659034 H\n0.899988 0.829247 0.159034 H\n0.705667 0.370110 0.309463 H\n0.205667 0.129890 0.809463 H\n0.294333 0.629890 0.690537 H\n0.794333 0.870110 0.190537 H\n0.876483 0.202887 0.321533 H\n0.376483 0.297113 0.821533 H\n0.123517 0.797113 0.678467 H\n0.623517 0.702887 0.178467 H\n0.855857 0.270881 0.248967 H\n0.355857 0.229119 0.748967 H\n0.144143 0.729119 0.751033 H\n0.644143 0.770881 0.251033 H\n0.826738 0.172848 0.227460 H\n0.326738 0.327152 0.727460 H\n0.173262 0.827152 0.772540 H\n0.673262 0.672848 0.272541 H\n0.673990 0.093232 0.299578 H\n0.173990 0.406768 0.799578 H\n0.326010 0.906768 0.700422 H\n0.826010 0.593232 0.200422 H\n0.562712 0.140477 0.317510 H\n0.062712 0.359523 0.817510 H\n0.437289 0.859523 0.682490 H\n0.937288 0.640477 0.182490 H\n0.691584 0.147540 0.382458 H\n0.191584 0.352460 0.882458 H\n0.308416 0.852460 0.617542 H\n0.808416 0.647540 0.117542 H\n0.340064 0.346792 0.202809 C\n0.840064 0.153208 0.702809 C\n0.659936 0.653208 0.797191 C\n0.159936 0.846792 0.297191 C\n0.293629 0.268978 0.051829 C\n0.793629 0.231022 0.551829 C\n0.706371 0.731022 0.948171 C\n0.206371 0.768978 0.448171 C\n0.046797 0.218966 0.136453 C\n0.546797 0.281034 0.636453 C\n0.953203 0.781034 0.863547 C\n0.453203 0.718966 0.363547 C\n0.098333 0.097790 0.034984 C\n0.598333 0.402210 0.534984 C\n0.901667 0.902210 0.965016 C\n0.401667 0.597790 0.465016 C\n0.052178 0.050017 0.180652 C\n0.552178 0.449983 0.680652 C\n0.947822 0.949983 0.819348 C\n0.447822 0.550017 0.319348 C\n0.336836 0.057195 0.374154 C\n0.836836 0.442805 0.874154 C\n0.663164 0.942805 0.625846 C\n0.163164 0.557195 0.125847 C\n0.178642 0.192314 0.342865 C\n0.678642 0.307686 0.842865 C\n0.821358 0.807686 0.657135 C\n0.321358 0.692314 0.157135 C\n0.415775 0.222197 0.392091 C\n0.915775 0.277803 0.892091 C\n0.584225 0.777803 0.607909 C\n0.084225 0.722197 0.107909 C\n0.514771 0.381512 0.002873 C\n0.014771 0.118488 0.502873 C\n0.485229 0.618488 0.997127 C\n0.985229 0.881512 0.497127 C\n0.623000 0.451786 0.154842 C\n0.123000 0.048214 0.654842 C\n0.377000 0.548214 0.845158 C\n0.877000 0.951786 0.345158 C\n0.746325 0.341854 0.080177 C\n0.246325 0.158146 0.580177 C\n0.253675 0.658146 0.919823 C\n0.753675 0.841854 0.419823 C\n0.680278 0.319066 0.333788 C\n0.180278 0.180934 0.833788 C\n0.319722 0.680934 0.666212 C\n0.819722 0.819066 0.166212 C\n0.823777 0.218637 0.266807 C\n0.323777 0.281363 0.766807 C\n0.176223 0.781363 0.733193 C\n0.676223 0.718637 0.233193 C\n0.649002 0.144999 0.322922 C\n0.149002 0.355001 0.822922 C\n0.350998 0.855001 0.677078 C\n0.850998 0.644999 0.177078 C\n0.397428 0.040911 0.028633 Cl\n0.897428 0.459089 0.528633 Cl\n0.602572 0.959089 0.971367 Cl\n0.102572 0.540911 0.471367 Cl\n0.390530 0.985018 0.842548 Cl\n0.890530 0.514982 0.342548 Cl\n0.609470 0.014982 0.157452 Cl\n0.109470 0.485018 0.657452 Cl\n0.239077 0.891779 0.932697 Cl\n0.739077 0.608221 0.432697 Cl\n0.760923 0.108221 0.067303 Cl\n0.260923 0.391779 0.567303 Cl\n0.472113 0.858387 0.070446 Cl\n0.972113 0.641613 0.570446 Cl\n0.527887 0.141613 0.929554 Cl\n0.027887 0.358387 0.429554 Cl\n0.259638 0.928922 0.126040 Cl\n0.759638 0.571078 0.626040 Cl\n0.740362 0.071078 0.873960 Cl\n0.240362 0.428922 0.373960 Cl\n0.493279 0.920834 0.261723 Cl\n0.993279 0.579166 0.761723 Cl\n0.506721 0.079166 0.738277 Cl\n0.006721 0.420834 0.238277 Cl\n0.438989 0.817822 0.901325 O\n0.938989 0.682178 0.401325 O\n0.561011 0.182178 0.098675 O\n0.061011 0.317822 0.598675 O\n0.379554 0.074129 0.191038 O\n0.879554 0.425871 0.691038 O\n0.620446 0.925871 0.808962 O\n0.120446 0.574129 0.308962 O\n",
"nsites": 292,
"nelements": 6,
"elements": [
"Ti",
"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Ti",
"density": 1.2075493610957486,
"density_atomic": 0.07101474463716619,
"volume": 4111.822150342272,
"volume_molar": 8.480127318303783,
"formula_full": "Ti8 Si28 H168 C56 Cl24 O8",
"formula_reduced": "Ti2Si7H42C14(Cl3O)2",
"formula_anonymous": "A2B2C6D7E14F42",
"energy": -1534.08816598,
"energy_per_atom": -5.2537265958219175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1513.85616598,
"band_gap": 1.4835,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.009545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.286000Z",
"spacegroup": 14
},
{
"id": "mp-1204048",
"created_at": "2022-09-04T14:47:31.189278Z",
"structure_string": "B8 H104 C32 N80 Cl8 O4\n1.0\n0.000000 9.492008 0.000000\n0.000000 0.000000 15.747455\n16.079806 0.000000 0.000000\nB H C N Cl O\n8 104 32 80 8 4\ndirect\n0.795917 0.581039 0.415761 B\n0.704083 0.081039 0.084239 B\n0.704083 0.418961 0.915761 B\n0.795917 0.918961 0.584239 B\n0.204083 0.418961 0.584239 B\n0.295917 0.918961 0.915761 B\n0.295917 0.581039 0.084239 B\n0.204083 0.081039 0.415761 B\n0.749985 0.451982 0.461053 H\n0.750015 0.951982 0.038947 H\n0.750015 0.548018 0.961053 H\n0.749985 0.048018 0.538947 H\n0.250015 0.548018 0.538947 H\n0.249985 0.048018 0.961053 H\n0.249985 0.451982 0.038947 H\n0.250015 0.951982 0.461053 H\n0.568547 0.362549 0.428984 H\n0.931453 0.862549 0.071016 H\n0.931453 0.637451 0.928984 H\n0.568547 0.137451 0.571016 H\n0.431453 0.637451 0.571016 H\n0.068547 0.137451 0.928984 H\n0.068547 0.362549 0.071016 H\n0.431453 0.862549 0.428984 H\n0.428084 0.399410 0.369826 H\n0.071916 0.899410 0.130174 H\n0.071916 0.600590 0.869826 H\n0.428084 0.100590 0.630174 H\n0.571916 0.600590 0.630174 H\n0.928084 0.100590 0.869826 H\n0.928084 0.399410 0.130174 H\n0.571916 0.899410 0.369826 H\n0.539864 0.744150 0.295446 H\n0.960136 0.244150 0.204554 H\n0.960136 0.255850 0.795446 H\n0.539864 0.755850 0.704554 H\n0.460136 0.255850 0.704554 H\n0.039864 0.755850 0.795446 H\n0.039864 0.744150 0.204554 H\n0.460136 0.244150 0.295446 H\n0.391977 0.677459 0.289359 H\n0.108023 0.177459 0.210641 H\n0.108023 0.322541 0.789359 H\n0.391977 0.822541 0.710641 H\n0.608023 0.322541 0.710641 H\n0.891977 0.822541 0.789359 H\n0.891977 0.677459 0.210641 H\n0.608023 0.177459 0.289359 H\n0.732811 0.702523 0.354023 H\n0.767189 0.202523 0.145977 H\n0.767189 0.297477 0.854023 H\n0.732811 0.797477 0.645977 H\n0.267189 0.297477 0.645977 H\n0.232811 0.797477 0.854023 H\n0.232811 0.702523 0.145977 H\n0.267189 0.202523 0.354023 H\n0.780062 0.632550 0.544263 H\n0.719938 0.132550 0.955737 H\n0.719938 0.367450 0.044263 H\n0.780062 0.867450 0.455737 H\n0.219938 0.367450 0.455737 H\n0.280062 0.867450 0.044263 H\n0.280062 0.632550 0.955737 H\n0.219938 0.132550 0.544263 H\n0.116238 0.668981 0.612744 H\n0.383762 0.168981 0.887256 H\n0.383762 0.331019 0.112744 H\n0.116238 0.831019 0.387256 H\n0.883762 0.331019 0.387256 H\n0.616238 0.831019 0.112744 H\n0.616238 0.668981 0.887256 H\n0.883762 0.168981 0.612744 H\n0.936560 0.671097 0.636247 H\n0.563440 0.171097 0.863753 H\n0.563440 0.328903 0.136247 H\n0.936560 0.828903 0.363753 H\n0.063440 0.328903 0.363753 H\n0.436560 0.828903 0.136247 H\n0.436560 0.671097 0.863753 H\n0.063440 0.171097 0.636247 H\n0.156482 0.510270 0.298990 H\n0.343518 0.010270 0.201010 H\n0.343518 0.489730 0.798990 H\n0.156482 0.989730 0.701010 H\n0.843518 0.489730 0.701010 H\n0.656482 0.989730 0.798990 H\n0.656482 0.510270 0.201010 H\n0.843518 0.010270 0.298990 H\n0.275002 0.554651 0.367266 H\n0.224998 0.054651 0.132734 H\n0.224998 0.445349 0.867266 H\n0.275002 0.945349 0.632734 H\n0.724998 0.445349 0.632734 H\n0.775002 0.945349 0.867266 H\n0.775002 0.554651 0.132734 H\n0.724998 0.054651 0.367266 H\n0.925341 0.532114 0.310788 H\n0.574659 0.032114 0.189212 H\n0.574659 0.467886 0.810788 H\n0.925341 0.967886 0.689212 H\n0.074659 0.467886 0.689212 H\n0.425341 0.967886 0.810788 H\n0.425341 0.532114 0.189212 H\n0.074659 0.032114 0.310788 H\n0.753129 0.707528 0.024126 H\n0.746871 0.207528 0.475874 H\n0.746871 0.292472 0.524126 H\n0.753129 0.792472 0.975874 H\n0.246871 0.292472 0.975874 H\n0.253129 0.792472 0.524126 H\n0.253129 0.707528 0.475874 H\n0.246871 0.207528 0.024126 H\n0.576579 0.489150 0.397390 C\n0.923421 0.989150 0.102610 C\n0.923421 0.510850 0.897390 C\n0.576579 0.010850 0.602610 C\n0.423421 0.510850 0.602610 C\n0.076579 0.010850 0.897390 C\n0.076579 0.489150 0.102610 C\n0.423421 0.989150 0.397390 C\n0.566403 0.625489 0.345811 C\n0.933597 0.125489 0.154189 C\n0.933597 0.374511 0.845811 C\n0.566403 0.874511 0.654189 C\n0.433597 0.374511 0.654189 C\n0.066403 0.874511 0.845811 C\n0.066403 0.625489 0.154189 C\n0.433597 0.125489 0.345811 C\n0.985349 0.632581 0.517816 C\n0.514651 0.132581 0.982184 C\n0.514651 0.367419 0.017816 C\n0.985349 0.867419 0.482184 C\n0.014651 0.367419 0.482184 C\n0.485349 0.867419 0.017816 C\n0.485349 0.632581 0.982184 C\n0.014651 0.132581 0.517816 C\n0.064095 0.575782 0.394044 C\n0.435905 0.075782 0.105956 C\n0.435905 0.424218 0.894044 C\n0.064095 0.924218 0.605956 C\n0.935905 0.424218 0.605956 C\n0.564095 0.924218 0.894044 C\n0.564095 0.575782 0.105956 C\n0.935905 0.075782 0.394044 C\n0.705897 0.501447 0.428668 N\n0.794103 0.001447 0.071332 N\n0.794103 0.498553 0.928668 N\n0.705897 0.998553 0.571332 N\n0.294103 0.498553 0.571332 N\n0.205897 0.998553 0.928668 N\n0.205897 0.501447 0.071332 N\n0.294103 0.001447 0.428668 N\n0.502325 0.549804 0.356759 N\n0.997675 0.049804 0.143241 N\n0.997675 0.450196 0.856759 N\n0.502325 0.950196 0.643241 N\n0.497675 0.450196 0.643241 N\n0.002325 0.950196 0.856759 N\n0.002325 0.549804 0.143241 N\n0.497675 0.049804 0.356759 N\n0.699752 0.642319 0.368667 N\n0.800248 0.142319 0.131333 N\n0.800248 0.357681 0.868667 N\n0.699752 0.857681 0.631333 N\n0.300248 0.357681 0.631333 N\n0.199752 0.857681 0.868667 N\n0.199752 0.642319 0.131333 N\n0.300248 0.142319 0.368667 N\n0.512670 0.413078 0.407230 N\n0.987330 0.913078 0.092770 N\n0.987330 0.586922 0.907230 N\n0.512670 0.086922 0.592770 N\n0.487330 0.586922 0.592770 N\n0.012670 0.086922 0.907230 N\n0.012670 0.413078 0.092770 N\n0.487330 0.913078 0.407230 N\n0.492071 0.687818 0.308725 N\n0.007929 0.187818 0.191275 N\n0.007929 0.312182 0.808725 N\n0.492071 0.812182 0.691275 N\n0.507929 0.312182 0.691275 N\n0.992071 0.812182 0.808725 N\n0.992071 0.687818 0.191275 N\n0.507929 0.187818 0.308725 N\n0.850043 0.618466 0.498049 N\n0.649957 0.118466 0.001951 N\n0.649957 0.381534 0.998049 N\n0.850043 0.881534 0.501951 N\n0.149957 0.381534 0.501951 N\n0.350043 0.881534 0.998049 N\n0.350043 0.618466 0.001951 N\n0.149957 0.118466 0.498049 N\n0.094958 0.614010 0.467076 N\n0.405042 0.114010 0.032924 N\n0.405042 0.385990 0.967076 N\n0.094958 0.885990 0.532924 N\n0.905042 0.385990 0.532924 N\n0.594958 0.885990 0.967076 N\n0.594958 0.614010 0.032924 N\n0.905042 0.114010 0.467076 N\n0.932543 0.560570 0.367678 N\n0.567457 0.060570 0.132322 N\n0.567457 0.439430 0.867678 N\n0.932543 0.939430 0.632322 N\n0.067457 0.439430 0.632322 N\n0.432543 0.939430 0.867678 N\n0.432543 0.560570 0.132322 N\n0.067457 0.060570 0.367678 N\n0.015232 0.667291 0.592511 N\n0.484768 0.167291 0.907489 N\n0.484768 0.332709 0.092511 N\n0.015232 0.832709 0.407489 N\n0.984768 0.332709 0.407489 N\n0.515232 0.832709 0.092511 N\n0.515232 0.667291 0.907489 N\n0.984768 0.167291 0.592511 N\n0.173796 0.552824 0.345345 N\n0.326204 0.052824 0.154655 N\n0.326204 0.447176 0.845345 N\n0.173796 0.947176 0.654655 N\n0.826204 0.447176 0.654655 N\n0.673796 0.947176 0.845345 N\n0.673796 0.552824 0.154655 N\n0.826204 0.052824 0.345345 N\n0.738246 0.836845 0.290014 Cl\n0.761754 0.336845 0.209986 Cl\n0.761754 0.163155 0.790014 Cl\n0.738246 0.663155 0.709986 Cl\n0.261754 0.163155 0.709986 Cl\n0.238246 0.663155 0.790014 Cl\n0.238246 0.836845 0.209986 Cl\n0.261754 0.336845 0.290014 Cl\n0.817650 0.750000 0.000000 O\n0.682350 0.250000 0.500000 O\n0.182350 0.250000 0.000000 O\n0.317650 0.750000 0.500000 O\n",
"nsites": 236,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "B-C-Cl-H-N-O",
"density": 1.4120209484549946,
"density_atomic": 0.09818897505134579,
"volume": 2403.5285007974567,
"volume_molar": 6.1332148103703625,
"formula_full": "B8 H104 C32 N80 Cl8 O4",
"formula_reduced": "B2H26C8N20Cl2O",
"formula_anonymous": "AB2C2D8E20F26",
"energy": -1533.02958416,
"energy_per_atom": -6.495888068474576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1496.48958416,
"band_gap": 4.1207,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.211000Z",
"spacegroup": 60
},
{
"id": "mp-1204314",
"created_at": "2022-09-04T14:45:32.553544Z",
"structure_string": "Gd16 B48 O96\n1.0\n0.000000 7.481376 0.000000\n0.000000 -0.000000 12.415241\n16.171564 0.000000 0.000000\nGd B O\n16 48 96\ndirect\n0.250000 0.566988 0.671652 Gd\n0.250000 0.933012 0.171652 Gd\n0.750000 0.433012 0.328348 Gd\n0.750000 0.066988 0.828348 Gd\n0.750000 0.492686 0.620382 Gd\n0.750000 0.007314 0.120382 Gd\n0.250000 0.507314 0.379618 Gd\n0.250000 0.992686 0.879618 Gd\n0.250000 0.912407 0.548037 Gd\n0.250000 0.587593 0.048037 Gd\n0.750000 0.087593 0.451963 Gd\n0.750000 0.412407 0.951963 Gd\n0.750000 0.770621 0.627516 Gd\n0.750000 0.729379 0.127516 Gd\n0.250000 0.229379 0.372484 Gd\n0.250000 0.270621 0.872484 Gd\n0.929472 0.686250 0.782798 B\n0.570528 0.813750 0.282798 B\n0.429472 0.313750 0.217202 B\n0.070528 0.186250 0.717202 B\n0.070528 0.313750 0.217202 B\n0.429472 0.186250 0.717202 B\n0.570528 0.686250 0.782798 B\n0.929472 0.813750 0.282798 B\n0.926729 0.845509 0.441860 B\n0.573271 0.654491 0.941860 B\n0.426729 0.154491 0.558140 B\n0.073271 0.345509 0.058140 B\n0.073271 0.154491 0.558140 B\n0.426729 0.345509 0.058140 B\n0.573271 0.845509 0.441860 B\n0.926729 0.654491 0.941860 B\n0.061278 0.679185 0.530069 B\n0.438722 0.820815 0.030069 B\n0.561278 0.320815 0.469931 B\n0.938722 0.179185 0.969931 B\n0.938722 0.320815 0.469931 B\n0.561278 0.179185 0.969931 B\n0.438722 0.679185 0.530069 B\n0.061278 0.820815 0.030069 B\n0.923631 0.017545 0.653834 B\n0.576369 0.482455 0.153834 B\n0.423631 0.982455 0.346166 B\n0.076369 0.517545 0.846166 B\n0.076369 0.982455 0.346166 B\n0.423631 0.517545 0.846166 B\n0.576369 0.017545 0.653834 B\n0.923631 0.482455 0.153834 B\n0.077071 0.355496 0.610262 B\n0.422929 0.144504 0.110262 B\n0.577071 0.644504 0.389738 B\n0.922929 0.855496 0.889738 B\n0.922929 0.644504 0.389738 B\n0.577071 0.855496 0.889738 B\n0.422929 0.355496 0.610262 B\n0.077071 0.144504 0.110262 B\n0.931131 0.370668 0.757196 B\n0.568869 0.129332 0.257196 B\n0.431131 0.629332 0.242804 B\n0.068869 0.870668 0.742804 B\n0.068869 0.629332 0.242804 B\n0.431131 0.870668 0.742804 B\n0.568869 0.370668 0.757196 B\n0.931131 0.129332 0.257196 B\n0.750000 0.962224 0.660003 O\n0.750000 0.537776 0.160003 O\n0.250000 0.037776 0.339997 O\n0.250000 0.462224 0.839997 O\n0.061239 0.600791 0.781940 O\n0.438761 0.899209 0.281940 O\n0.561239 0.399209 0.218060 O\n0.938761 0.100791 0.718060 O\n0.938761 0.399209 0.218060 O\n0.561239 0.100791 0.718060 O\n0.438761 0.600791 0.781940 O\n0.061239 0.899209 0.281940 O\n0.054868 0.932631 0.428804 O\n0.445132 0.567369 0.928804 O\n0.554868 0.067369 0.571196 O\n0.945132 0.432631 0.071196 O\n0.945132 0.067369 0.571196 O\n0.554868 0.432631 0.071196 O\n0.445132 0.932631 0.428804 O\n0.054868 0.567369 0.928804 O\n0.937209 0.376266 0.549067 O\n0.562791 0.123734 0.049067 O\n0.437209 0.623734 0.450933 O\n0.062791 0.876266 0.950933 O\n0.062791 0.623734 0.450933 O\n0.437209 0.876266 0.950933 O\n0.562791 0.376266 0.549067 O\n0.937209 0.123734 0.049067 O\n0.926813 0.734171 0.870631 O\n0.573187 0.765829 0.370631 O\n0.426813 0.265829 0.129369 O\n0.073187 0.234171 0.629369 O\n0.073187 0.265829 0.129369 O\n0.426813 0.234171 0.629369 O\n0.573187 0.734171 0.870631 O\n0.926813 0.765829 0.370631 O\n0.033726 0.420473 0.684967 O\n0.466274 0.079527 0.184967 O\n0.533726 0.579527 0.315033 O\n0.966274 0.920473 0.815033 O\n0.966274 0.579527 0.315033 O\n0.533726 0.920473 0.815033 O\n0.466274 0.420473 0.684967 O\n0.033726 0.079527 0.184967 O\n0.250000 0.697547 0.562667 O\n0.250000 0.802453 0.062667 O\n0.750000 0.302453 0.437333 O\n0.750000 0.197547 0.937333 O\n0.750000 0.361802 0.725038 O\n0.750000 0.138198 0.225038 O\n0.250000 0.638198 0.274962 O\n0.250000 0.861802 0.774962 O\n0.961070 0.624646 0.594616 O\n0.538930 0.875354 0.094616 O\n0.461070 0.375354 0.405384 O\n0.038930 0.124646 0.905384 O\n0.038930 0.375354 0.405384 O\n0.461070 0.124646 0.905384 O\n0.538930 0.624646 0.594616 O\n0.961070 0.875354 0.094616 O\n0.062416 0.934201 0.665641 O\n0.437584 0.565799 0.165641 O\n0.562416 0.065799 0.334359 O\n0.937584 0.434201 0.834359 O\n0.937584 0.065799 0.334359 O\n0.562416 0.434201 0.834359 O\n0.437584 0.934201 0.665641 O\n0.062416 0.565799 0.165641 O\n0.250000 0.392083 0.579336 O\n0.250000 0.107917 0.079336 O\n0.750000 0.607917 0.420664 O\n0.750000 0.892083 0.920664 O\n0.750000 0.646926 0.755069 O\n0.750000 0.853074 0.255069 O\n0.250000 0.353074 0.244931 O\n0.250000 0.146926 0.744931 O\n0.250000 0.104519 0.548339 O\n0.250000 0.395481 0.048339 O\n0.750000 0.895481 0.451661 O\n0.750000 0.604519 0.951661 O\n0.980491 0.791259 0.519473 O\n0.519509 0.708741 0.019473 O\n0.480491 0.208741 0.480527 O\n0.019509 0.291259 0.980527 O\n0.019509 0.208741 0.480527 O\n0.480491 0.291259 0.980527 O\n0.519509 0.791259 0.519473 O\n0.980491 0.708741 0.019473 O\n0.982610 0.768767 0.724364 O\n0.517390 0.731233 0.224364 O\n0.482610 0.231233 0.275636 O\n0.017390 0.268767 0.775636 O\n0.017390 0.231233 0.275636 O\n0.482610 0.268767 0.775636 O\n0.517390 0.768767 0.724364 O\n0.982610 0.731233 0.224364 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Gd",
"B",
"O"
],
"chemical_system": "B-Gd-O",
"density": 5.053116893572809,
"density_atomic": 0.10652004036813839,
"volume": 1502.0647706012155,
"volume_molar": 5.653528424498519,
"formula_full": "Gd16 B48 O96",
"formula_reduced": "Gd(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1528.8931459700002,
"energy_per_atom": -9.5555821623125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1462.94114597,
"band_gap": 2.5524,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 112.0000548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.888000Z",
"spacegroup": 62
},
{
"id": "mp-1205240",
"created_at": "2022-09-04T14:41:50.028718Z",
"structure_string": "Al8 B24 H240 N48\n1.0\n-0.000000 0.000000 13.497795\n13.630563 0.000000 -0.000000\n0.000000 15.407222 0.000000\nAl B H N\n8 24 240 48\ndirect\n0.935321 0.285854 0.866284 Al\n0.435321 0.214146 0.633716 Al\n0.064679 0.785854 0.633716 Al\n0.564679 0.714146 0.866284 Al\n0.064679 0.714146 0.133716 Al\n0.564679 0.785854 0.366284 Al\n0.935321 0.214146 0.366284 Al\n0.435321 0.285854 0.133716 Al\n0.083256 0.475109 0.671730 B\n0.583256 0.024891 0.828270 B\n0.916744 0.975109 0.828270 B\n0.416744 0.524891 0.671730 B\n0.916744 0.524891 0.328270 B\n0.416744 0.975109 0.171730 B\n0.083256 0.024891 0.171730 B\n0.583256 0.475109 0.328270 B\n0.882077 0.893760 0.412871 B\n0.382077 0.606240 0.087129 B\n0.117923 0.393760 0.087129 B\n0.617923 0.106240 0.412871 B\n0.117923 0.106240 0.587129 B\n0.617923 0.393760 0.912871 B\n0.882077 0.606240 0.912871 B\n0.382077 0.893760 0.587129 B\n0.721184 0.779420 0.124353 B\n0.221184 0.720580 0.375647 B\n0.278816 0.279420 0.375647 B\n0.778816 0.220580 0.124353 B\n0.278816 0.220580 0.875647 B\n0.778816 0.279420 0.624353 B\n0.721184 0.720580 0.624353 B\n0.221184 0.779420 0.875647 B\n0.978420 0.394363 0.419413 H\n0.478420 0.105637 0.080587 H\n0.021580 0.894363 0.080587 H\n0.521580 0.605637 0.419413 H\n0.021580 0.605637 0.580587 H\n0.521580 0.894363 0.919413 H\n0.978420 0.105637 0.919413 H\n0.478420 0.394363 0.580587 H\n0.945298 0.817918 0.031556 H\n0.445298 0.682082 0.468444 H\n0.054702 0.317918 0.468444 H\n0.554702 0.182082 0.031556 H\n0.054702 0.182082 0.968444 H\n0.554702 0.317918 0.531556 H\n0.945298 0.682082 0.531556 H\n0.445298 0.817918 0.968444 H\n0.941272 0.330509 0.503747 H\n0.441272 0.169491 0.996253 H\n0.058728 0.830509 0.996253 H\n0.558728 0.669491 0.503747 H\n0.058728 0.669491 0.496253 H\n0.558728 0.830509 0.003747 H\n0.941272 0.169491 0.003747 H\n0.441272 0.330509 0.496253 H\n0.965671 0.368256 0.266493 H\n0.465671 0.131744 0.233507 H\n0.034329 0.868256 0.233507 H\n0.534329 0.631744 0.266493 H\n0.034329 0.631744 0.733507 H\n0.534329 0.868256 0.766493 H\n0.965671 0.131744 0.766493 H\n0.465671 0.368256 0.733507 H\n0.949987 0.787706 0.261028 H\n0.449987 0.712294 0.238972 H\n0.050013 0.287706 0.238972 H\n0.550013 0.212293 0.261028 H\n0.050013 0.212293 0.738972 H\n0.550013 0.287706 0.761028 H\n0.949987 0.712294 0.761028 H\n0.449987 0.787706 0.738972 H\n0.935949 0.274514 0.205781 H\n0.435949 0.225486 0.294219 H\n0.064051 0.774514 0.294219 H\n0.564051 0.725486 0.205781 H\n0.064051 0.725486 0.794219 H\n0.564051 0.774514 0.705781 H\n0.935949 0.225486 0.705781 H\n0.435949 0.274514 0.794219 H\n0.913244 0.888321 0.571598 H\n0.413244 0.611679 0.928402 H\n0.086756 0.388321 0.928402 H\n0.586756 0.111679 0.571598 H\n0.086756 0.111679 0.428402 H\n0.586756 0.388321 0.071598 H\n0.913244 0.611679 0.071598 H\n0.413244 0.888321 0.428402 H\n0.915805 0.899841 0.678331 H\n0.415805 0.600159 0.821669 H\n0.084195 0.399841 0.821669 H\n0.584195 0.100159 0.678331 H\n0.084195 0.100159 0.321669 H\n0.584195 0.399841 0.178331 H\n0.915805 0.600159 0.178331 H\n0.415805 0.899841 0.321669 H\n0.869094 0.802250 0.632015 H\n0.369094 0.697750 0.867985 H\n0.130906 0.302250 0.867985 H\n0.630906 0.197750 0.632015 H\n0.130906 0.197750 0.367985 H\n0.630906 0.302250 0.132015 H\n0.869094 0.697750 0.132015 H\n0.369094 0.802250 0.367985 H\n0.825976 0.380376 0.751084 H\n0.325976 0.119624 0.748916 H\n0.174024 0.880376 0.748916 H\n0.674024 0.619624 0.751084 H\n0.174024 0.619624 0.248916 H\n0.674024 0.880376 0.251084 H\n0.825976 0.119624 0.251084 H\n0.325976 0.380376 0.248916 H\n0.871941 0.462029 0.819241 H\n0.371941 0.037971 0.680759 H\n0.128059 0.962029 0.680759 H\n0.628059 0.537971 0.819241 H\n0.128059 0.537971 0.180759 H\n0.628059 0.962029 0.319241 H\n0.871941 0.037971 0.319241 H\n0.371941 0.462029 0.180759 H\n0.940072 0.416997 0.741525 H\n0.440072 0.083003 0.758475 H\n0.059928 0.916997 0.758475 H\n0.559928 0.583003 0.741525 H\n0.059928 0.583003 0.258475 H\n0.559928 0.916997 0.241525 H\n0.940072 0.083003 0.241525 H\n0.440072 0.416997 0.258475 H\n0.946763 0.370325 0.018472 H\n0.446763 0.129675 0.481528 H\n0.053237 0.870325 0.481528 H\n0.553237 0.629675 0.018472 H\n0.053237 0.629675 0.981528 H\n0.553237 0.870325 0.518472 H\n0.946763 0.129675 0.518472 H\n0.446763 0.370325 0.981528 H\n0.861184 0.428180 0.964095 H\n0.361184 0.071820 0.535905 H\n0.138816 0.928180 0.535905 H\n0.638816 0.571820 0.964095 H\n0.138816 0.571820 0.035905 H\n0.638816 0.928180 0.464095 H\n0.861184 0.071820 0.464095 H\n0.361184 0.428180 0.035905 H\n0.835924 0.322144 0.010219 H\n0.335924 0.177856 0.489781 H\n0.164076 0.822144 0.489781 H\n0.664076 0.677856 0.010219 H\n0.164076 0.677856 0.989781 H\n0.664076 0.822144 0.510219 H\n0.835924 0.177856 0.510219 H\n0.335924 0.322144 0.989781 H\n0.741602 0.251426 0.385512 H\n0.241602 0.248574 0.114488 H\n0.258398 0.751426 0.114488 H\n0.758398 0.748574 0.385512 H\n0.258398 0.748574 0.614488 H\n0.758398 0.751426 0.885512 H\n0.741602 0.248574 0.885512 H\n0.241602 0.251426 0.614488 H\n0.721695 0.783405 0.788587 H\n0.221695 0.716595 0.711413 H\n0.278305 0.283405 0.711413 H\n0.778305 0.216595 0.788587 H\n0.278305 0.216595 0.211413 H\n0.778305 0.283405 0.288587 H\n0.721695 0.716595 0.288587 H\n0.221695 0.783405 0.211413 H\n0.799895 0.356472 0.369979 H\n0.299895 0.143528 0.130021 H\n0.200105 0.856472 0.130021 H\n0.700105 0.643528 0.369979 H\n0.200105 0.643528 0.630021 H\n0.700105 0.856472 0.869979 H\n0.799895 0.143528 0.869979 H\n0.299895 0.356472 0.630021 H\n0.085198 0.385222 0.675942 H\n0.585198 0.114778 0.824058 H\n0.914802 0.885222 0.824058 H\n0.414802 0.614778 0.675942 H\n0.914802 0.614778 0.324058 H\n0.414802 0.885222 0.175942 H\n0.085198 0.114778 0.175942 H\n0.585198 0.385222 0.324058 H\n0.858834 0.002459 0.884632 H\n0.358834 0.497541 0.615368 H\n0.141166 0.502459 0.615368 H\n0.641166 0.997541 0.884632 H\n0.141166 0.997541 0.115368 H\n0.641166 0.502459 0.384632 H\n0.858834 0.497541 0.384632 H\n0.358834 0.002459 0.115368 H\n0.892631 0.010759 0.757755 H\n0.392631 0.489241 0.742245 H\n0.107369 0.510759 0.742245 H\n0.607369 0.989241 0.757755 H\n0.107369 0.989241 0.242245 H\n0.607369 0.510759 0.257755 H\n0.892631 0.489241 0.257755 H\n0.392631 0.010759 0.242245 H\n0.998017 0.500941 0.653432 H\n0.498017 0.999059 0.846568 H\n0.001983 0.000941 0.846568 H\n0.501983 0.499059 0.653432 H\n0.001983 0.499059 0.346568 H\n0.501983 0.000941 0.153432 H\n0.998017 0.999059 0.153432 H\n0.498017 0.500941 0.346568 H\n0.892520 0.806087 0.429050 H\n0.392520 0.693913 0.070950 H\n0.107480 0.306087 0.070950 H\n0.607480 0.193913 0.429050 H\n0.107480 0.193913 0.570950 H\n0.607480 0.306087 0.929050 H\n0.892520 0.693913 0.929050 H\n0.392520 0.806087 0.570950 H\n0.963723 0.932972 0.405230 H\n0.463723 0.567028 0.094770 H\n0.036277 0.432972 0.094770 H\n0.536277 0.067028 0.405230 H\n0.036277 0.067028 0.594770 H\n0.536277 0.432972 0.905230 H\n0.963723 0.567028 0.905230 H\n0.463723 0.932972 0.594770 H\n0.836219 0.902913 0.344446 H\n0.336219 0.597087 0.155554 H\n0.163781 0.402913 0.155554 H\n0.663781 0.097087 0.344446 H\n0.163781 0.097087 0.655554 H\n0.663781 0.402913 0.844446 H\n0.836219 0.597087 0.844446 H\n0.336219 0.902913 0.655554 H\n0.834811 0.932977 0.471768 H\n0.334811 0.567023 0.028232 H\n0.165189 0.432977 0.028232 H\n0.665189 0.067023 0.471768 H\n0.165189 0.067023 0.528232 H\n0.665189 0.432977 0.971768 H\n0.834811 0.567023 0.971768 H\n0.334811 0.932977 0.528232 H\n0.858690 0.320949 0.613573 H\n0.358690 0.179051 0.886427 H\n0.141310 0.820949 0.886427 H\n0.641310 0.679051 0.613573 H\n0.141310 0.679051 0.386427 H\n0.641310 0.820949 0.113573 H\n0.858690 0.179051 0.113573 H\n0.358690 0.320949 0.386427 H\n0.763510 0.770800 0.054145 H\n0.263510 0.729200 0.445855 H\n0.236490 0.270800 0.445855 H\n0.736490 0.229200 0.054145 H\n0.236490 0.229200 0.945855 H\n0.736490 0.270800 0.554145 H\n0.763510 0.729200 0.554145 H\n0.263510 0.770800 0.945855 H\n0.773943 0.828771 0.172828 H\n0.273943 0.671229 0.327172 H\n0.226057 0.328771 0.327172 H\n0.726057 0.171229 0.172828 H\n0.226057 0.171229 0.827172 H\n0.726057 0.328771 0.672828 H\n0.773943 0.671229 0.672828 H\n0.273943 0.828771 0.827172 H\n0.707728 0.802671 0.655714 H\n0.207728 0.697329 0.844286 H\n0.292272 0.302671 0.844286 H\n0.792272 0.197329 0.655714 H\n0.292272 0.197329 0.344286 H\n0.792272 0.302671 0.155714 H\n0.707728 0.697329 0.155714 H\n0.207728 0.802671 0.344286 H\n0.982600 0.325750 0.447694 N\n0.482600 0.174250 0.052306 N\n0.017400 0.825750 0.052306 N\n0.517400 0.674250 0.447694 N\n0.017400 0.674250 0.552306 N\n0.517400 0.825750 0.947694 N\n0.982600 0.174250 0.947694 N\n0.482600 0.325750 0.552306 N\n0.977645 0.293890 0.259139 N\n0.477645 0.206110 0.240861 N\n0.022355 0.793890 0.240861 N\n0.522355 0.706110 0.259139 N\n0.022355 0.706110 0.740861 N\n0.522355 0.793890 0.759139 N\n0.977645 0.206110 0.759139 N\n0.477645 0.293890 0.740861 N\n0.927767 0.850831 0.628350 N\n0.427767 0.649169 0.871650 N\n0.072233 0.350831 0.871650 N\n0.572233 0.149169 0.628350 N\n0.072233 0.149169 0.371650 N\n0.572233 0.350831 0.128350 N\n0.927767 0.649169 0.128350 N\n0.427767 0.850831 0.371650 N\n0.887812 0.397336 0.787493 N\n0.387812 0.102664 0.712507 N\n0.112188 0.897336 0.712507 N\n0.612188 0.602664 0.787493 N\n0.112188 0.602664 0.212507 N\n0.612188 0.897336 0.287493 N\n0.887812 0.102664 0.287493 N\n0.387812 0.397336 0.212507 N\n0.889439 0.359056 0.975126 N\n0.389439 0.140944 0.524874 N\n0.110561 0.859056 0.524874 N\n0.610561 0.640944 0.975126 N\n0.110561 0.640944 0.024874 N\n0.610561 0.859056 0.475126 N\n0.889439 0.140944 0.475126 N\n0.389439 0.359056 0.024874 N\n0.799789 0.283444 0.352817 N\n0.299789 0.216556 0.147183 N\n0.200211 0.783444 0.147183 N\n0.700211 0.716556 0.352817 N\n0.200211 0.716556 0.647183 N\n0.700211 0.783444 0.852817 N\n0.799789 0.216556 0.852817 N\n0.299789 0.283444 0.647183 N\n",
"nsites": 320,
"nelements": 4,
"elements": [
"Al",
"B",
"H",
"N"
],
"chemical_system": "Al-B-H-N",
"density": 0.8139922773733809,
"density_atomic": 0.11288832149655349,
"volume": 2834.6599166129836,
"volume_molar": 5.33460032017914,
"formula_full": "Al8 B24 H240 N48",
"formula_reduced": "AlB3(H5N)6",
"formula_anonymous": "AB3C6D30",
"energy": -1524.54463,
"energy_per_atom": -4.76420196875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1507.21663,
"band_gap": 5.5391,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.452000Z",
"spacegroup": 60
},
{
"id": "mp-683883",
"created_at": "2022-09-04T14:40:38.836327Z",
"structure_string": "Al32 P32 O128\n1.0\n14.189724 0.000000 0.000000\n0.000000 15.363851 0.000000\n0.000000 0.000000 17.651337\nAl P O\n32 32 128\ndirect\n0.077955 0.599441 0.426535 Al\n0.422045 0.099441 0.426535 Al\n0.077955 0.900559 0.926535 Al\n0.214285 0.339636 0.539475 Al\n0.922045 0.400559 0.573465 Al\n0.554613 0.097528 0.934078 Al\n0.785715 0.839636 0.960525 Al\n0.577955 0.900559 0.573465 Al\n0.785715 0.660364 0.460525 Al\n0.445387 0.902472 0.065922 Al\n0.922045 0.099441 0.073465 Al\n0.285715 0.660364 0.039475 Al\n0.054613 0.402472 0.065922 Al\n0.555365 0.226732 0.159904 Al\n0.944635 0.773268 0.659904 Al\n0.944635 0.726732 0.159904 Al\n0.214285 0.160364 0.039475 Al\n0.444635 0.773268 0.840096 Al\n0.445387 0.597528 0.565922 Al\n0.444635 0.726732 0.340096 Al\n0.714285 0.160364 0.460525 Al\n0.577955 0.599441 0.073465 Al\n0.554613 0.402472 0.434078 Al\n0.945387 0.902472 0.434078 Al\n0.055365 0.273268 0.840096 Al\n0.555365 0.273268 0.659904 Al\n0.945387 0.597528 0.934078 Al\n0.055365 0.226732 0.340096 Al\n0.422045 0.400559 0.926535 Al\n0.714285 0.339636 0.960525 Al\n0.054613 0.097528 0.565922 Al\n0.285715 0.839636 0.539475 Al\n0.059907 0.226714 0.157802 P\n0.059907 0.273286 0.657802 P\n0.080445 0.900396 0.575802 P\n0.919555 0.099604 0.424198 P\n0.919555 0.400396 0.924198 P\n0.947405 0.596337 0.571272 P\n0.052595 0.403663 0.428728 P\n0.440093 0.726714 0.157802 P\n0.552595 0.096337 0.571272 P\n0.559907 0.226714 0.342198 P\n0.052595 0.096337 0.928728 P\n0.215263 0.338707 0.955826 P\n0.580445 0.599604 0.424198 P\n0.715263 0.338707 0.544174 P\n0.715263 0.161293 0.044174 P\n0.784737 0.661293 0.044174 P\n0.284737 0.838707 0.955826 P\n0.447405 0.596337 0.928728 P\n0.080445 0.599604 0.075802 P\n0.447405 0.903663 0.428728 P\n0.284737 0.661293 0.455826 P\n0.947405 0.903663 0.071272 P\n0.215263 0.161293 0.455826 P\n0.940093 0.773286 0.842198 P\n0.552595 0.403663 0.071272 P\n0.580445 0.900396 0.924198 P\n0.784737 0.838707 0.544174 P\n0.419555 0.099604 0.075802 P\n0.440093 0.773286 0.657802 P\n0.559907 0.273286 0.842198 P\n0.419555 0.400396 0.575802 P\n0.940093 0.726714 0.342198 P\n0.950839 0.008513 0.396626 O\n0.470199 0.177711 0.366258 O\n0.146243 0.102293 0.973489 O\n0.646243 0.397707 0.026511 O\n0.346732 0.684420 0.387623 O\n0.454419 0.995328 0.393904 O\n0.549161 0.991487 0.896626 O\n0.045581 0.004672 0.893904 O\n0.646625 0.313100 0.881218 O\n0.031688 0.613541 0.518053 O\n0.031688 0.886459 0.018053 O\n0.841044 0.893930 0.487170 O\n0.470199 0.322289 0.866258 O\n0.299581 0.391383 0.927063 O\n0.073618 0.218612 0.243174 O\n0.346732 0.815580 0.887623 O\n0.549070 0.337118 0.135550 O\n0.049328 0.176283 0.637094 O\n0.549328 0.176283 0.862906 O\n0.950672 0.676283 0.862906 O\n0.153268 0.315580 0.887623 O\n0.353757 0.602293 0.973489 O\n0.450930 0.837118 0.364450 O\n0.950930 0.662882 0.635550 O\n0.538985 0.618241 0.503315 O\n0.653268 0.184420 0.112377 O\n0.549161 0.508513 0.396626 O\n0.961015 0.381759 0.003315 O\n0.747294 0.756170 0.504637 O\n0.538985 0.881759 0.003315 O\n0.968312 0.386459 0.481947 O\n0.450672 0.676283 0.637094 O\n0.700419 0.608617 0.072937 O\n0.158956 0.393930 0.012830 O\n0.426382 0.781388 0.743174 O\n0.049070 0.337118 0.364450 O\n0.341044 0.606070 0.512830 O\n0.461015 0.118241 0.996685 O\n0.799581 0.108617 0.072937 O\n0.453008 0.331081 0.632856 O\n0.073618 0.281388 0.743174 O\n0.954419 0.504672 0.606096 O\n0.200419 0.891383 0.927063 O\n0.970199 0.177711 0.133742 O\n0.953008 0.331081 0.867144 O\n0.247294 0.756170 0.995363 O\n0.653268 0.315580 0.612377 O\n0.954419 0.995328 0.106096 O\n0.950672 0.823717 0.362906 O\n0.450839 0.491487 0.603374 O\n0.752706 0.256170 0.504637 O\n0.200419 0.608617 0.427063 O\n0.450672 0.823717 0.137094 O\n0.188430 0.601101 0.069941 O\n0.752706 0.243830 0.004637 O\n0.045581 0.495328 0.393904 O\n0.841044 0.606070 0.987170 O\n0.953008 0.168919 0.367144 O\n0.700419 0.891383 0.572937 O\n0.252706 0.243830 0.495363 O\n0.573618 0.281388 0.756826 O\n0.046992 0.668919 0.132856 O\n0.153268 0.184420 0.387623 O\n0.049328 0.323717 0.137094 O\n0.029801 0.677711 0.366258 O\n0.573618 0.218612 0.256826 O\n0.146243 0.397707 0.473489 O\n0.646243 0.102293 0.526511 O\n0.454419 0.504672 0.893904 O\n0.453008 0.168919 0.132856 O\n0.049161 0.991487 0.603374 O\n0.252706 0.256170 0.995363 O\n0.426382 0.718612 0.243174 O\n0.688430 0.898899 0.930059 O\n0.811570 0.101101 0.430059 O\n0.529801 0.677711 0.133742 O\n0.450839 0.008513 0.103374 O\n0.158956 0.106070 0.512830 O\n0.546992 0.831081 0.867144 O\n0.853375 0.813100 0.881218 O\n0.646625 0.186900 0.381218 O\n0.146625 0.313100 0.618782 O\n0.658956 0.106070 0.987170 O\n0.950930 0.837118 0.135550 O\n0.049161 0.508513 0.103374 O\n0.468312 0.386459 0.018053 O\n0.961015 0.118241 0.503315 O\n0.926382 0.781388 0.756826 O\n0.311570 0.398899 0.569941 O\n0.468312 0.113541 0.518053 O\n0.531688 0.613541 0.981947 O\n0.545581 0.004672 0.606096 O\n0.549328 0.323717 0.362906 O\n0.853757 0.897707 0.026511 O\n0.311570 0.101101 0.069941 O\n0.747294 0.743830 0.004637 O\n0.549070 0.162882 0.635550 O\n0.038985 0.881759 0.496685 O\n0.038985 0.618241 0.996685 O\n0.658956 0.393930 0.487170 O\n0.146625 0.186900 0.118782 O\n0.299581 0.108617 0.427063 O\n0.529801 0.822289 0.633742 O\n0.853375 0.686900 0.381218 O\n0.188430 0.898899 0.569941 O\n0.799581 0.391383 0.572937 O\n0.341044 0.893930 0.012830 O\n0.353375 0.686900 0.118782 O\n0.531688 0.886459 0.481947 O\n0.846732 0.815580 0.612377 O\n0.545581 0.495328 0.106096 O\n0.688430 0.601101 0.430059 O\n0.811570 0.398899 0.930059 O\n0.450930 0.662882 0.864450 O\n0.046992 0.831081 0.632856 O\n0.461015 0.381759 0.496685 O\n0.950839 0.491487 0.896626 O\n0.853757 0.602293 0.526511 O\n0.353375 0.813100 0.618782 O\n0.926382 0.718612 0.256826 O\n0.353757 0.897707 0.473489 O\n0.029801 0.822289 0.866258 O\n0.546992 0.668919 0.367144 O\n0.247294 0.743830 0.495363 O\n0.846732 0.684420 0.112377 O\n0.970199 0.322289 0.633742 O\n0.049070 0.162882 0.864450 O\n0.968312 0.113541 0.981947 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.6839902341061168,
"density_atomic": 0.04989414527344329,
"volume": 3848.1468907373815,
"volume_molar": 12.069834500612943,
"formula_full": "Al32 P32 O128",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1522.20779133,
"energy_per_atom": -7.92816557984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1434.27179133,
"band_gap": 5.5534,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002573,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.603000Z",
"spacegroup": 61
},
{
"id": "mp-645316",
"created_at": "2022-09-04T14:43:10.540016Z",
"structure_string": "C140 F60\n1.0\n-11.068777 0.000000 0.000000\n-4.746219 -10.436892 0.000000\n-4.616215 -0.908726 19.981693\nC F\n140 60\ndirect\n0.416267 0.072155 0.268347 C\n0.738739 0.035555 0.729112 C\n0.101216 0.818962 0.392375 C\n0.386520 0.625079 0.184624 C\n0.941075 0.605678 0.248024 C\n0.530294 0.458683 0.246866 C\n0.437503 0.483284 0.628206 C\n0.566527 0.279776 0.986010 C\n0.085707 0.439590 0.854165 C\n0.141751 0.562520 0.752226 C\n0.186637 0.195665 0.229474 C\n0.514363 0.039008 0.154609 C\n0.869216 0.836955 0.226656 C\n0.678639 0.358962 0.746869 C\n0.447878 0.720611 0.408262 C\n0.858249 0.437480 0.247774 C\n0.625683 0.511897 0.132180 C\n0.616953 0.621942 0.085514 C\n0.251952 0.763504 0.277025 C\n0.508674 0.141181 0.917935 C\n0.189140 0.252151 0.659478 C\n0.339604 0.961490 0.378173 C\n0.390058 0.025885 0.164314 C\n0.744611 0.571434 0.479290 C\n0.320074 0.434097 0.315533 C\n0.898784 0.181038 0.607625 C\n0.826720 0.538600 0.115445 C\n0.208767 0.047145 0.816241 C\n0.642223 0.307849 0.623220 C\n0.625804 0.269172 0.859759 C\n0.882693 0.619918 0.316270 C\n0.756257 0.459706 0.149952 C\n0.752019 0.762792 0.054682 C\n0.249598 0.870681 0.233375 C\n0.380134 0.934096 0.130387 C\n0.697677 0.750569 0.391025 C\n0.810860 0.747849 0.340522 C\n0.833291 0.787276 0.100121 C\n0.552426 0.159186 0.594425 C\n0.261261 0.964445 0.270888 C\n0.660100 0.019131 0.234503 C\n0.229660 0.589056 0.784633 C\n0.753018 0.949231 0.563465 C\n0.242783 0.796337 0.348731 C\n0.130784 0.163045 0.773344 C\n0.748048 0.236496 0.722975 C\n0.187802 0.227062 0.020752 C\n0.090104 0.648812 0.090481 C\n0.812198 0.772938 0.979248 C\n0.573827 0.606781 0.405353 C\n0.485226 0.487660 0.819441 C\n0.183800 0.460972 0.648180 C\n0.691806 0.933296 0.765233 C\n0.485637 0.960992 0.845391 C\n0.058925 0.394322 0.751976 C\n0.679926 0.565903 0.684467 C\n0.323175 0.035302 0.700093 C\n0.436381 0.034711 0.651519 C\n0.374196 0.730828 0.140241 C\n0.804164 0.449465 0.318022 C\n0.239075 0.094657 0.873718 C\n0.262772 0.362627 0.924678 C\n0.374456 0.038954 0.890158 C\n0.737228 0.637373 0.075322 C\n0.321361 0.641038 0.253131 C\n0.813363 0.804335 0.770526 C\n0.137217 0.954174 0.841133 C\n0.279107 0.724115 0.627936 C\n0.612706 0.872930 0.072336 C\n0.803100 0.853938 0.295776 C\n0.433473 0.720224 0.013990 C\n0.862783 0.045826 0.158867 C\n0.692587 0.144799 0.834686 C\n0.914293 0.560410 0.145835 C\n0.166709 0.212724 0.899879 C\n0.424586 0.144117 0.605836 C\n0.343272 0.592308 0.735665 C\n0.469706 0.541317 0.753134 C\n0.071622 0.487921 0.786967 C\n0.383047 0.378058 0.914486 C\n0.928378 0.512079 0.213033 C\n0.791233 0.952855 0.183759 C\n0.816200 0.539028 0.351820 C\n0.267513 0.921982 0.335866 C\n0.770340 0.410944 0.215367 C\n0.583733 0.927845 0.731653 C\n0.563619 0.965289 0.348481 C\n0.682585 0.409670 0.334948 C\n0.760925 0.905343 0.126282 C\n0.552122 0.279389 0.591738 C\n0.482650 0.729277 0.077523 C\n0.491326 0.858819 0.082065 C\n0.705734 0.613174 0.409447 C\n0.255389 0.428566 0.520710 C\n0.572311 0.429906 0.646366 C\n0.247981 0.237208 0.945318 C\n0.562497 0.516716 0.371794 C\n0.732487 0.078018 0.664134 C\n0.426173 0.393219 0.594647 C\n0.294266 0.386826 0.590553 C\n0.568602 0.977651 0.667620 C\n0.757217 0.203663 0.651269 C\n0.944559 0.681895 0.131297 C\n0.317415 0.590330 0.665052 C\n0.055441 0.318105 0.868703 C\n0.909896 0.351188 0.909519 C\n0.308194 0.066704 0.234767 C\n0.447574 0.840814 0.405575 C\n0.750402 0.129319 0.766625 C\n0.532652 0.066361 0.218574 C\n0.196900 0.146062 0.704224 C\n0.063835 0.284940 0.796815 C\n0.431398 0.022349 0.332380 C\n0.467348 0.933639 0.781426 C\n0.387294 0.127070 0.927664 C\n0.602922 0.476404 0.703812 C\n0.514774 0.512340 0.180559 C\n0.660396 0.038510 0.621827 C\n0.936165 0.715060 0.203185 C\n0.246982 0.050769 0.436535 C\n0.195836 0.550535 0.681978 C\n0.575414 0.855883 0.394164 C\n0.609942 0.974115 0.835686 C\n0.517350 0.270723 0.922477 C\n0.613480 0.374921 0.815376 C\n0.625544 0.961046 0.109842 C\n0.427689 0.570094 0.353634 C\n0.676825 0.964698 0.299907 C\n0.720893 0.275885 0.372064 C\n0.117307 0.380082 0.683730 C\n0.619866 0.065904 0.869613 C\n0.173280 0.461400 0.884555 C\n0.656728 0.407692 0.264335 C\n0.243743 0.540294 0.850048 C\n0.339900 0.980869 0.765497 C\n0.307413 0.855201 0.165314 C\n0.397078 0.523596 0.296188 C\n0.302323 0.249431 0.608975 C\n0.357777 0.692151 0.376780 C\n0.374317 0.488103 0.867820 C\n0.841140 0.878901 0.964169 F\n0.831775 0.187374 0.335704 F\n0.927026 0.669263 0.959733 F\n0.889768 0.086265 0.211145 F\n0.158860 0.121099 0.035831 F\n0.283455 0.414012 0.260278 F\n0.018956 0.009112 0.883959 F\n0.996253 0.074412 0.630362 F\n0.854563 0.846666 0.584849 F\n0.528607 0.707155 0.957670 F\n0.141092 0.413526 0.518087 F\n0.782475 0.151735 0.126617 F\n0.109022 0.598203 0.031190 F\n0.322184 0.827082 0.004400 F\n0.356597 0.355200 0.473328 F\n0.205952 0.483710 0.361769 F\n0.182397 0.560674 0.125327 F\n0.890978 0.401797 0.968810 F\n0.877100 0.755036 0.709647 F\n0.145437 0.153334 0.415151 F\n0.677816 0.172918 0.995600 F\n0.765936 0.447262 0.496278 F\n0.399775 0.617331 0.020023 F\n0.397507 0.317436 0.339757 F\n0.096925 0.834139 0.457134 F\n0.817603 0.439326 0.874673 F\n0.250221 0.722599 0.567483 F\n0.234064 0.552738 0.503722 F\n0.679433 0.904611 0.536195 F\n0.072974 0.330737 0.040267 F\n0.003747 0.925588 0.369638 F\n0.118594 0.754512 0.077668 F\n0.905395 0.820833 0.798809 F\n0.749779 0.277401 0.432517 F\n0.716545 0.585988 0.739722 F\n0.858908 0.586474 0.481913 F\n0.981044 0.990888 0.116041 F\n0.933169 0.281297 0.609098 F\n0.775177 0.715930 0.809544 F\n0.471393 0.292845 0.042330 F\n0.168225 0.812626 0.664296 F\n0.602493 0.682564 0.660243 F\n0.276807 0.218505 0.058818 F\n0.066831 0.718703 0.390902 F\n0.807958 0.012043 0.513319 F\n0.903075 0.165861 0.542866 F\n0.122900 0.244964 0.290353 F\n0.794048 0.516290 0.638231 F\n0.881406 0.245488 0.922332 F\n0.192042 0.987957 0.486681 F\n0.643403 0.644800 0.526672 F\n0.217525 0.848265 0.873383 F\n0.380070 0.766337 0.617536 F\n0.723193 0.781495 0.941182 F\n0.600225 0.382669 0.979977 F\n0.224823 0.284070 0.190456 F\n0.094605 0.179167 0.201191 F\n0.619930 0.233663 0.382464 F\n0.110232 0.913735 0.788855 F\n0.320567 0.095389 0.463805 F\n",
"nsites": 200,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.029602491598905,
"density_atomic": 0.08664168426703465,
"volume": 2308.3577113250535,
"volume_molar": 6.950627531015459,
"formula_full": "C140 F60",
"formula_reduced": "C7F3",
"formula_anonymous": "A3B7",
"energy": -1518.47234762,
"energy_per_atom": -7.592361738099999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1490.75234762,
"band_gap": 1.7951,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.073000Z",
"spacegroup": 2
},
{
"id": "mp-1212978",
"created_at": "2022-09-04T14:43:06.451595Z",
"structure_string": "K14 Nb28 P18 O120\n1.0\n-0.000000 0.000000 -6.551507\n0.000000 -10.787074 0.000000\n-37.450442 0.000000 -0.000000\nK Nb P O\n14 28 18 120\ndirect\n0.456732 0.500000 0.750000 K\n0.543268 0.500000 0.250000 K\n0.966663 0.000000 0.388343 K\n0.033337 0.000000 0.611657 K\n0.966663 0.000000 0.111657 K\n0.033337 0.000000 0.888343 K\n0.755870 0.500000 0.392926 K\n0.244130 0.500000 0.607074 K\n0.755870 0.500000 0.107074 K\n0.244130 0.500000 0.892926 K\n0.274257 0.000000 0.750000 K\n0.725743 0.000000 0.250000 K\n-0.000000 0.000000 0.000000 K\n-0.000000 0.000000 0.500000 K\n0.519933 0.000000 0.946365 Nb\n0.480067 0.000000 0.053635 Nb\n0.519933 0.000000 0.553635 Nb\n0.480067 0.000000 0.446365 Nb\n0.954550 0.683572 0.750000 Nb\n0.045450 0.316428 0.250000 Nb\n0.954550 0.316428 0.750000 Nb\n0.045450 0.683572 0.250000 Nb\n0.743823 0.675657 0.945135 Nb\n0.256177 0.324343 0.054865 Nb\n0.743823 0.324343 0.554865 Nb\n0.256177 0.675657 0.054865 Nb\n0.256177 0.675657 0.445135 Nb\n0.743823 0.324343 0.945135 Nb\n0.256177 0.324343 0.445135 Nb\n0.743823 0.675657 0.554865 Nb\n0.753668 0.677686 0.842455 Nb\n0.246332 0.322314 0.157545 Nb\n0.753668 0.322314 0.657545 Nb\n0.246332 0.677686 0.157545 Nb\n0.246332 0.677686 0.342455 Nb\n0.753668 0.322314 0.842455 Nb\n0.246332 0.322314 0.342455 Nb\n0.753668 0.677686 0.657545 Nb\n0.544447 0.000000 0.841761 Nb\n0.455553 0.000000 0.158239 Nb\n0.544447 0.000000 0.658239 Nb\n0.455553 0.000000 0.341761 Nb\n0.754475 0.738184 0.460686 P\n0.245525 0.261816 0.539314 P\n0.754475 0.261816 0.039314 P\n0.245525 0.738184 0.539314 P\n0.245525 0.738184 0.960686 P\n0.754475 0.261816 0.460686 P\n0.245525 0.261816 0.960686 P\n0.754475 0.738184 0.039314 P\n0.772707 0.000000 0.750000 P\n0.227293 0.000000 0.250000 P\n0.746082 0.738214 0.324247 P\n0.253918 0.261786 0.675753 P\n0.746082 0.261786 0.175753 P\n0.253918 0.738214 0.675753 P\n0.253918 0.738214 0.824247 P\n0.746082 0.261786 0.324247 P\n0.253918 0.261786 0.824247 P\n0.746082 0.738214 0.175753 P\n0.431438 0.661999 0.947483 O\n0.568562 0.338001 0.052517 O\n0.431438 0.338001 0.552517 O\n0.568562 0.661999 0.052517 O\n0.568562 0.661999 0.447483 O\n0.431438 0.338001 0.947483 O\n0.568562 0.338001 0.447483 O\n0.431438 0.661999 0.552517 O\n0.789134 0.699564 0.285456 O\n0.210866 0.300436 0.714544 O\n0.789134 0.300436 0.214544 O\n0.210866 0.699564 0.714544 O\n0.210866 0.699564 0.785456 O\n0.789134 0.300436 0.285456 O\n0.210866 0.300436 0.785456 O\n0.789134 0.699564 0.214544 O\n0.933047 0.703656 0.348246 O\n0.066953 0.296344 0.651754 O\n0.933047 0.296344 0.151754 O\n0.066953 0.703656 0.651754 O\n0.066953 0.703656 0.848246 O\n0.933047 0.296344 0.348246 O\n0.066953 0.296344 0.848246 O\n0.933047 0.703656 0.151754 O\n0.298743 0.877165 0.827053 O\n0.701257 0.122835 0.172947 O\n0.298743 0.122835 0.672947 O\n0.701257 0.877165 0.172947 O\n0.701257 0.877165 0.327053 O\n0.298743 0.122835 0.827053 O\n0.701257 0.122835 0.327053 O\n0.298743 0.877165 0.672947 O\n0.632678 0.000000 0.783588 O\n0.367322 0.000000 0.216412 O\n0.632678 0.000000 0.716412 O\n0.367322 0.000000 0.283588 O\n0.917834 0.883938 0.750000 O\n0.082166 0.116062 0.250000 O\n0.917834 0.116062 0.750000 O\n0.082166 0.883938 0.250000 O\n0.945713 0.681937 0.442200 O\n0.054287 0.318063 0.557800 O\n0.945713 0.318063 0.057800 O\n0.054287 0.681937 0.557800 O\n0.054287 0.681937 0.942200 O\n0.945713 0.318063 0.442200 O\n0.054287 0.318063 0.942200 O\n0.945713 0.681937 0.057800 O\n0.464359 0.000000 0.890933 O\n0.535641 0.000000 0.109067 O\n0.464359 0.000000 0.609067 O\n0.535641 0.000000 0.390933 O\n0.723748 0.863311 0.846740 O\n0.276252 0.136689 0.153260 O\n0.723748 0.136689 0.653260 O\n0.276252 0.863311 0.153260 O\n0.276252 0.863311 0.346740 O\n0.723748 0.136689 0.846740 O\n0.276252 0.136689 0.346740 O\n0.723748 0.863311 0.653260 O\n0.774884 0.683228 0.789636 O\n0.225116 0.316772 0.210364 O\n0.774884 0.316772 0.710364 O\n0.225116 0.683228 0.210364 O\n0.225116 0.683228 0.289636 O\n0.774884 0.316772 0.789636 O\n0.225116 0.316772 0.289636 O\n0.774884 0.683228 0.710364 O\n0.704418 0.866403 0.941569 O\n0.295582 0.133597 0.058431 O\n0.704418 0.133597 0.558431 O\n0.295582 0.866403 0.058431 O\n0.295582 0.866403 0.441569 O\n0.704418 0.133597 0.941569 O\n0.295582 0.133597 0.441569 O\n0.704418 0.866403 0.558431 O\n0.735472 0.660622 0.895426 O\n0.264528 0.339378 0.104574 O\n0.735472 0.339378 0.604574 O\n0.264528 0.660622 0.104574 O\n0.264528 0.660622 0.395426 O\n0.735472 0.339378 0.895426 O\n0.264528 0.339378 0.395426 O\n0.735472 0.660622 0.604574 O\n0.788869 0.500000 0.840386 O\n0.211131 0.500000 0.159614 O\n0.788869 0.500000 0.659614 O\n0.211131 0.500000 0.340386 O\n0.739629 0.874002 0.448702 O\n0.260371 0.125998 0.551298 O\n0.739629 0.125998 0.051298 O\n0.260371 0.874002 0.551298 O\n0.260371 0.874002 0.948702 O\n0.739629 0.125998 0.448702 O\n0.260371 0.125998 0.948702 O\n0.739629 0.874002 0.051298 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.772299 0.726421 0.998790 O\n0.227701 0.273579 0.001210 O\n0.772299 0.273579 0.501210 O\n0.227701 0.726421 0.001210 O\n0.227701 0.726421 0.498790 O\n0.772299 0.273579 0.998790 O\n0.227701 0.273579 0.498790 O\n0.772299 0.726421 0.501210 O\n0.439952 0.661803 0.838666 O\n0.560048 0.338197 0.161334 O\n0.439952 0.338197 0.661334 O\n0.560048 0.661803 0.161334 O\n0.560048 0.661803 0.338666 O\n0.439952 0.338197 0.838666 O\n0.560048 0.338197 0.338666 O\n0.439952 0.661803 0.661334 O\n0.752461 0.500000 0.955658 O\n0.247539 0.500000 0.044342 O\n0.752461 0.500000 0.544342 O\n0.247539 0.500000 0.455658 O\n0.984484 0.500000 0.750000 O\n0.015516 0.500000 0.250000 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"K",
"Nb",
"P",
"O"
],
"chemical_system": "K-Nb-O-P",
"density": 3.5299070005546107,
"density_atomic": 0.06800967351125169,
"volume": 2646.682313071542,
"volume_molar": 8.854829686844008,
"formula_full": "K14 Nb28 P18 O120",
"formula_reduced": "K7Nb14(P3O20)3",
"formula_anonymous": "A7B9C14D60",
"energy": -1515.9035751400002,
"energy_per_atom": -8.421686528555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1433.46357514,
"band_gap": 0.0907999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0049603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.531000Z",
"spacegroup": 51
},
{
"id": "mp-1195142",
"created_at": "2022-09-04T14:47:45.831920Z",
"structure_string": "Cs16 Er8 Si48 O112 F8\n1.0\n0.000000 -0.000000 -14.684640\n-8.768869 -12.521697 -0.000000\n-8.768869 12.521697 0.000000\nCs Er Si O F\n16 8 48 112 8\ndirect\n0.980404 0.093738 0.906262 Cs\n0.019596 0.906262 0.093738 Cs\n0.480404 0.406262 0.593738 Cs\n0.519596 0.593738 0.406262 Cs\n0.997793 0.613414 0.386586 Cs\n0.002207 0.386586 0.613414 Cs\n0.497793 0.886586 0.113414 Cs\n0.502207 0.113414 0.886586 Cs\n0.988558 0.895199 0.602098 Cs\n0.011442 0.602098 0.895199 Cs\n0.488558 0.102098 0.395199 Cs\n0.511442 0.395199 0.102098 Cs\n0.011442 0.104801 0.397902 Cs\n0.988558 0.397902 0.104801 Cs\n0.511442 0.897902 0.604801 Cs\n0.488558 0.604801 0.897902 Cs\n0.748293 0.749791 0.499654 Er\n0.251707 0.499654 0.749791 Er\n0.248293 0.999654 0.249791 Er\n0.751707 0.249791 0.999654 Er\n0.251707 0.250209 0.500346 Er\n0.748293 0.500346 0.250209 Er\n0.751707 0.000346 0.750209 Er\n0.248293 0.750209 0.000346 Er\n0.102434 0.630599 0.655536 Si\n0.897566 0.655536 0.630599 Si\n0.602434 0.155536 0.130599 Si\n0.397566 0.130599 0.155536 Si\n0.897566 0.369401 0.344464 Si\n0.102434 0.344464 0.369401 Si\n0.397566 0.844464 0.869401 Si\n0.602434 0.869401 0.844464 Si\n0.248627 0.839968 0.479534 Si\n0.751373 0.479534 0.839968 Si\n0.748627 0.979534 0.339968 Si\n0.251373 0.339968 0.979534 Si\n0.751373 0.160032 0.520466 Si\n0.248627 0.520466 0.160032 Si\n0.251373 0.020466 0.660032 Si\n0.748627 0.660032 0.020466 Si\n0.393642 0.673689 0.681263 Si\n0.606358 0.681263 0.673689 Si\n0.893642 0.181263 0.173689 Si\n0.106358 0.173689 0.181263 Si\n0.606358 0.326311 0.318737 Si\n0.393642 0.318737 0.326311 Si\n0.106358 0.818737 0.826311 Si\n0.893642 0.826311 0.818737 Si\n0.894070 0.836328 0.342055 Si\n0.105930 0.342055 0.836328 Si\n0.394070 0.842055 0.336328 Si\n0.605930 0.336328 0.842055 Si\n0.105930 0.163672 0.657945 Si\n0.894070 0.657945 0.163672 Si\n0.605930 0.157945 0.663672 Si\n0.394070 0.663672 0.157945 Si\n0.104665 0.851482 0.327455 Si\n0.895335 0.327455 0.851482 Si\n0.604665 0.827455 0.351482 Si\n0.395335 0.351482 0.827455 Si\n0.895335 0.148518 0.672545 Si\n0.104665 0.672545 0.148518 Si\n0.395335 0.172545 0.648518 Si\n0.604665 0.648518 0.172545 Si\n0.256849 0.654654 0.521764 Si\n0.743151 0.521764 0.654654 Si\n0.756849 0.021764 0.154654 Si\n0.243151 0.154654 0.021764 Si\n0.743151 0.345346 0.478236 Si\n0.256849 0.478236 0.345346 Si\n0.243151 0.978236 0.845346 Si\n0.756849 0.845346 0.978236 Si\n0.169990 0.619934 0.566158 O\n0.830010 0.566158 0.619934 O\n0.669990 0.066158 0.119934 O\n0.330010 0.119934 0.066158 O\n0.830010 0.380066 0.433842 O\n0.169990 0.433842 0.380066 O\n0.330010 0.933842 0.880066 O\n0.669990 0.880066 0.933842 O\n0.348188 0.594054 0.712226 O\n0.651812 0.712226 0.594054 O\n0.848188 0.212226 0.094054 O\n0.151812 0.094054 0.212226 O\n0.651812 0.405946 0.287774 O\n0.348188 0.287774 0.405946 O\n0.151812 0.787774 0.905946 O\n0.848188 0.905946 0.787774 O\n0.116084 0.741645 0.258355 O\n0.883916 0.258355 0.741645 O\n0.616084 0.758355 0.241645 O\n0.383916 0.241645 0.758355 O\n0.222320 0.738347 0.485762 O\n0.777680 0.485762 0.738347 O\n0.722320 0.985762 0.238347 O\n0.277680 0.238347 0.985762 O\n0.777680 0.261653 0.514238 O\n0.222320 0.514238 0.261653 O\n0.277680 0.014238 0.761653 O\n0.722320 0.761653 0.014238 O\n0.844822 0.795737 0.412774 O\n0.155178 0.412774 0.795737 O\n0.344822 0.912774 0.295737 O\n0.655178 0.295737 0.912774 O\n0.155178 0.204263 0.587226 O\n0.844822 0.587226 0.204263 O\n0.655178 0.087226 0.704263 O\n0.344822 0.704263 0.087226 O\n0.001226 0.863321 0.374208 O\n0.998774 0.374208 0.863321 O\n0.501226 0.874208 0.363321 O\n0.498774 0.363321 0.874208 O\n0.998774 0.136679 0.625792 O\n0.001226 0.625792 0.136679 O\n0.498774 0.125792 0.636679 O\n0.501226 0.636679 0.125792 O\n0.000000 0.607331 0.607331 O\n0.500000 0.107331 0.107331 O\n0.000000 0.392669 0.392669 O\n0.500000 0.892669 0.892669 O\n0.169101 0.866634 0.420020 O\n0.830899 0.420020 0.866634 O\n0.669101 0.920020 0.366634 O\n0.330899 0.366634 0.920020 O\n0.830899 0.133366 0.579980 O\n0.169101 0.579980 0.133366 O\n0.330899 0.079980 0.633366 O\n0.669101 0.633366 0.079980 O\n0.124483 0.928152 0.280168 O\n0.875517 0.280168 0.928152 O\n0.624483 0.780168 0.428152 O\n0.375517 0.428152 0.780168 O\n0.875517 0.071848 0.719832 O\n0.124483 0.719832 0.071848 O\n0.375517 0.219832 0.571848 O\n0.624483 0.571848 0.219832 O\n0.500000 0.645550 0.645550 O\n0.000000 0.145550 0.145550 O\n0.500000 0.354450 0.354450 O\n0.000000 0.854450 0.854450 O\n0.350152 0.838866 0.435759 O\n0.649849 0.435759 0.838866 O\n0.850151 0.935759 0.338866 O\n0.149848 0.338866 0.935759 O\n0.649849 0.161134 0.564241 O\n0.350152 0.564241 0.161134 O\n0.149848 0.064241 0.661134 O\n0.850151 0.661134 0.064241 O\n0.250000 0.914128 0.585872 O\n0.750000 0.585872 0.914128 O\n0.750000 0.085872 0.414128 O\n0.250000 0.414128 0.085872 O\n0.343756 0.690350 0.590512 O\n0.656244 0.590512 0.690350 O\n0.843756 0.090512 0.190350 O\n0.156244 0.190350 0.090512 O\n0.656244 0.309650 0.409488 O\n0.343756 0.409488 0.309650 O\n0.156244 0.909488 0.809650 O\n0.843756 0.809650 0.909488 O\n0.103764 0.741516 0.720362 O\n0.896236 0.720362 0.741516 O\n0.603764 0.220362 0.241516 O\n0.396236 0.241516 0.220362 O\n0.896236 0.258484 0.279638 O\n0.103764 0.279638 0.258484 O\n0.396236 0.779638 0.758484 O\n0.603764 0.758484 0.779638 O\n0.896177 0.767842 0.232158 O\n0.103823 0.232158 0.767842 O\n0.396177 0.732158 0.267842 O\n0.603823 0.267842 0.732158 O\n0.293276 0.568797 0.431203 O\n0.706724 0.431203 0.568797 O\n0.793276 0.931203 0.068797 O\n0.206724 0.068797 0.931203 O\n0.127216 0.560697 0.709515 O\n0.872784 0.709515 0.560697 O\n0.627216 0.209515 0.060697 O\n0.372784 0.060697 0.209515 O\n0.872784 0.439303 0.290485 O\n0.127216 0.290485 0.439303 O\n0.372784 0.790485 0.939303 O\n0.627216 0.939303 0.790485 O\n0.750000 0.893896 0.606104 F\n0.250000 0.606104 0.893896 F\n0.250000 0.106104 0.393896 F\n0.750000 0.393896 0.106104 F\n0.741291 0.605331 0.394669 F\n0.258709 0.394669 0.605331 F\n0.241291 0.894669 0.105331 F\n0.758709 0.105331 0.894669 F\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Er",
"Si",
"O",
"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.4791740682698378,
"density_atomic": 0.05953894793805902,
"volume": 3224.779856703985,
"volume_molar": 10.11462407139793,
"formula_full": "Cs16 Er8 Si48 O112 F8",
"formula_reduced": "Cs2ErSi6O14F",
"formula_anonymous": "ABC2D6E14",
"energy": -1514.9217731800002,
"energy_per_atom": -7.890217568645834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1434.28177318,
"band_gap": 4.7321,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.636000Z",
"spacegroup": 64
}
]
}