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=12187",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12185",
"results": [
{
"id": "mp-650996",
"created_at": "2022-09-04T14:44:24.695322Z",
"structure_string": "Ru28 C80 S8 O80\n1.0\n11.407386 0.000000 0.000000\n0.000000 14.548652 0.000000\n0.000000 0.000000 21.507221\nRu C S O\n28 80 8 80\ndirect\n0.966880 0.643826 0.297661 Ru\n0.782710 0.393561 0.814547 Ru\n0.457146 0.969658 0.189630 Ru\n0.111452 0.882153 0.015045 Ru\n0.349627 0.769542 0.598538 Ru\n0.738134 0.437680 0.387437 Ru\n0.033120 0.143826 0.202339 Ru\n0.217290 0.893561 0.685453 Ru\n0.053883 0.043855 0.081346 Ru\n0.446117 0.956145 0.581346 Ru\n0.542854 0.469658 0.310370 Ru\n0.849627 0.730458 0.401462 Ru\n0.888548 0.382153 0.484955 Ru\n0.042854 0.030342 0.689630 Ru\n0.533120 0.356174 0.797661 Ru\n0.388548 0.117847 0.515045 Ru\n0.553883 0.456145 0.918654 Ru\n0.650373 0.269542 0.901462 Ru\n0.611452 0.617847 0.984955 Ru\n0.946117 0.543855 0.418654 Ru\n0.466880 0.856174 0.702339 Ru\n0.717290 0.606439 0.314547 Ru\n0.282710 0.106439 0.185453 Ru\n0.261866 0.937680 0.112563 Ru\n0.761866 0.562320 0.887437 Ru\n0.957146 0.530342 0.810370 Ru\n0.238134 0.062320 0.612563 Ru\n0.150373 0.230458 0.098538 Ru\n0.477688 0.180296 0.580599 C\n0.728657 0.169275 0.864570 C\n0.004964 0.100124 0.007422 C\n0.596119 0.693793 0.318048 C\n0.277747 0.116296 0.272261 C\n0.400785 0.498794 0.904187 C\n0.859312 0.581532 0.742742 C\n0.504423 0.207694 0.904544 C\n0.271343 0.669275 0.635430 C\n0.749153 0.679568 0.851295 C\n0.558991 0.031799 0.245346 C\n0.700267 0.230312 0.981884 C\n0.943249 0.134774 0.680469 C\n0.900785 0.001206 0.095813 C\n0.941009 0.968201 0.745346 C\n0.126344 0.103672 0.554453 C\n0.099215 0.501206 0.404187 C\n0.056751 0.634774 0.819531 C\n0.249153 0.820432 0.148705 C\n0.125367 0.665534 0.318139 C\n0.004423 0.292306 0.095456 C\n0.995036 0.600124 0.492578 C\n0.977688 0.319704 0.419401 C\n0.819280 0.271534 0.517418 C\n0.403881 0.193793 0.181952 C\n0.563998 0.236550 0.767145 C\n0.979747 0.965287 0.616948 C\n0.058991 0.468201 0.754654 C\n0.625367 0.834466 0.681861 C\n0.874633 0.165534 0.181861 C\n0.750847 0.320432 0.351295 C\n0.359312 0.918468 0.257258 C\n0.228657 0.330725 0.135430 C\n0.903881 0.306207 0.818048 C\n0.987155 0.093962 0.280705 C\n0.873656 0.603672 0.945547 C\n0.487155 0.406038 0.719295 C\n0.250847 0.179568 0.648705 C\n0.599215 0.998794 0.595813 C\n0.626344 0.396328 0.445547 C\n0.504964 0.399876 0.992578 C\n0.373656 0.896328 0.054453 C\n0.200267 0.269688 0.018116 C\n0.022312 0.819704 0.080599 C\n0.777747 0.383704 0.727739 C\n0.222253 0.883704 0.772261 C\n0.180720 0.771534 0.982582 C\n0.680720 0.728466 0.017418 C\n0.520253 0.034713 0.116948 C\n0.063998 0.263450 0.232855 C\n0.198217 0.967471 0.960535 C\n0.481435 0.618573 0.039610 C\n0.140688 0.081532 0.757258 C\n0.495036 0.899876 0.507422 C\n0.012845 0.593962 0.219295 C\n0.995577 0.792306 0.404544 C\n0.512845 0.906038 0.780705 C\n0.301783 0.032529 0.460535 C\n0.522312 0.680296 0.919401 C\n0.981435 0.881427 0.960390 C\n0.374633 0.334466 0.818139 C\n0.319280 0.228466 0.482582 C\n0.479747 0.534713 0.383052 C\n0.698217 0.532529 0.039465 C\n0.518565 0.118573 0.460390 C\n0.799733 0.769688 0.481884 C\n0.556751 0.865226 0.180469 C\n0.299733 0.730312 0.518116 C\n0.771343 0.830725 0.364570 C\n0.936002 0.763450 0.267145 C\n0.096119 0.806207 0.681952 C\n0.640688 0.418468 0.242742 C\n0.020252 0.465287 0.883052 C\n0.801783 0.467471 0.539465 C\n0.441009 0.531799 0.254654 C\n0.436002 0.736550 0.732855 C\n0.722253 0.616296 0.227739 C\n0.443249 0.365226 0.319531 C\n0.495577 0.707694 0.595456 C\n0.018565 0.381427 0.539610 C\n0.381207 0.008139 0.687315 S\n0.881207 0.491861 0.312685 S\n0.762723 0.406414 0.930208 S\n0.237277 0.906414 0.569792 S\n0.118793 0.991861 0.187315 S\n0.737277 0.593586 0.430208 S\n0.618793 0.508139 0.812685 S\n0.262723 0.093586 0.069792 S\n0.239379 0.747939 0.171207 O\n0.734273 0.207065 0.030098 O\n0.745835 0.487008 0.075304 O\n0.223949 0.678597 0.328319 O\n0.466775 0.721591 0.884211 O\n0.533225 0.221591 0.615789 O\n0.420477 0.664546 0.754807 O\n0.245835 0.012992 0.924696 O\n0.042633 0.565549 0.171504 O\n0.305370 0.524758 0.895736 O\n0.775114 0.378413 0.673633 O\n0.436229 0.571258 0.424686 O\n0.579964 0.663826 0.590090 O\n0.194630 0.475242 0.395736 O\n0.754165 0.512992 0.575304 O\n0.400207 0.618618 0.071996 O\n0.724886 0.621587 0.173633 O\n0.276051 0.321403 0.828318 O\n0.805370 0.975242 0.104264 O\n0.420036 0.163826 0.909910 O\n0.807513 0.611490 0.701318 O\n0.225765 0.605526 0.657207 O\n0.722248 0.795292 0.036397 O\n0.057271 0.132540 0.519449 O\n0.542633 0.934451 0.828496 O\n0.473996 0.366794 0.039173 O\n0.563771 0.071258 0.075314 O\n0.760621 0.247939 0.328793 O\n0.442729 0.867460 0.019449 O\n0.384168 0.301120 0.325430 O\n0.774235 0.105526 0.842793 O\n0.079523 0.335454 0.254807 O\n0.777752 0.204708 0.536397 O\n0.739379 0.752061 0.828793 O\n0.618591 0.072222 0.279181 O\n0.275114 0.121587 0.326367 O\n0.118591 0.427778 0.720819 O\n0.234273 0.292935 0.969902 O\n0.776051 0.178597 0.171681 O\n0.884168 0.198880 0.674570 O\n0.019941 0.752662 0.681046 O\n0.973996 0.133206 0.960827 O\n0.881409 0.927778 0.779181 O\n0.307513 0.888510 0.298682 O\n0.277752 0.295292 0.463603 O\n0.615832 0.801120 0.174570 O\n0.900207 0.881382 0.928004 O\n0.519941 0.747338 0.318954 O\n0.079964 0.836174 0.409910 O\n0.115832 0.698880 0.825430 O\n0.579523 0.164546 0.745193 O\n0.063771 0.428742 0.924686 O\n0.192487 0.111490 0.798682 O\n0.260621 0.252061 0.671207 O\n0.381409 0.572222 0.220819 O\n0.557271 0.367460 0.480551 O\n0.274235 0.394474 0.157207 O\n0.966775 0.778409 0.115789 O\n0.254165 0.987008 0.424696 O\n0.942729 0.632540 0.980551 O\n0.980059 0.252662 0.818954 O\n0.265727 0.707065 0.469902 O\n0.723949 0.821403 0.671682 O\n0.936229 0.928742 0.575314 O\n0.920477 0.835454 0.245193 O\n0.099793 0.381382 0.571996 O\n0.765727 0.792935 0.530098 O\n0.694630 0.024758 0.604264 O\n0.026004 0.633206 0.539173 O\n0.457367 0.434451 0.671504 O\n0.920036 0.336174 0.090090 O\n0.224886 0.878413 0.826367 O\n0.692487 0.388510 0.201318 O\n0.599793 0.118618 0.428004 O\n0.033225 0.278409 0.384211 O\n0.957367 0.065549 0.328496 O\n0.526004 0.866794 0.460827 O\n0.480059 0.247338 0.181046 O\n0.725765 0.894474 0.342793 O\n0.222248 0.704708 0.963603 O\n",
"nsites": 196,
"nelements": 4,
"elements": [
"Ru",
"C",
"S",
"O"
],
"chemical_system": "C-O-Ru-S",
"density": 2.4783468257855925,
"density_atomic": 0.05491144602392447,
"volume": 3569.383328834655,
"volume_molar": 10.967004506448806,
"formula_full": "Ru28 C80 S8 O80",
"formula_reduced": "Ru7C20(SO10)2",
"formula_anonymous": "A2B7C20D20",
"energy": -1610.27424022,
"energy_per_atom": -8.215684899081632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1551.29024022,
"band_gap": 1.0682,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.894000Z",
"spacegroup": 19
},
{
"id": "mp-640836",
"created_at": "2022-09-04T14:42:00.140781Z",
"structure_string": "Ca32 Ta32 O112\n1.0\n3.720237 -6.425643 0.000000\n3.720237 6.425643 0.000000\n0.000000 0.000000 48.809404\nCa Ta O\n32 32 112\ndirect\n0.747066 0.744091 0.062174 Ca\n0.420253 0.584878 0.875740 Ca\n0.761559 0.246990 0.564682 Ca\n0.753010 0.238441 0.435318 Ca\n0.411357 0.567653 0.687324 Ca\n0.942498 0.099522 0.310740 Ca\n0.567653 0.411357 0.812676 Ca\n0.744091 0.747066 0.437826 Ca\n0.252934 0.255909 0.562174 Ca\n0.579747 0.415122 0.375740 Ca\n0.749269 0.242067 0.064153 Ca\n0.432121 0.079736 0.313663 Ca\n0.242067 0.749269 0.435847 Ca\n0.432347 0.588643 0.312676 Ca\n0.079736 0.432121 0.186337 Ca\n0.567879 0.920264 0.813663 Ca\n0.099522 0.942498 0.189260 Ca\n0.240165 0.240165 0.750000 Ca\n0.250731 0.757933 0.564153 Ca\n0.057502 0.900478 0.810740 Ca\n0.238441 0.753010 0.064682 Ca\n0.759835 0.759835 0.250000 Ca\n0.900478 0.057502 0.689260 Ca\n0.757933 0.250731 0.935847 Ca\n0.920264 0.567879 0.686337 Ca\n0.409717 0.590283 0.500000 Ca\n0.588643 0.432347 0.187324 Ca\n0.584878 0.420253 0.624260 Ca\n0.246990 0.761559 0.935318 Ca\n0.415122 0.579747 0.124260 Ca\n0.255909 0.252934 0.937826 Ca\n0.590283 0.409717 0.000000 Ca\n0.910700 0.590721 0.497143 Ta\n0.273574 0.271597 0.438775 Ta\n0.089300 0.409279 0.997143 Ta\n0.917693 0.590207 0.125615 Ta\n0.413361 0.103438 0.687260 Ta\n0.739822 0.739822 0.750000 Ta\n0.079452 0.911391 0.623913 Ta\n0.241764 0.742830 0.748423 Ta\n0.920548 0.088609 0.123913 Ta\n0.896562 0.586639 0.312740 Ta\n0.910846 0.089154 0.500000 Ta\n0.409279 0.089300 0.502857 Ta\n0.581820 0.912853 0.626353 Ta\n0.409793 0.082307 0.874385 Ta\n0.082307 0.409793 0.625615 Ta\n0.260178 0.260178 0.250000 Ta\n0.087147 0.418180 0.373647 Ta\n0.728403 0.726426 0.561225 Ta\n0.758236 0.257170 0.248423 Ta\n0.586639 0.896562 0.187260 Ta\n0.257170 0.758236 0.251577 Ta\n0.089154 0.910846 0.000000 Ta\n0.590207 0.917693 0.374385 Ta\n0.418180 0.087147 0.126353 Ta\n0.590721 0.910700 0.002857 Ta\n0.742830 0.241764 0.751577 Ta\n0.103438 0.413361 0.812740 Ta\n0.088609 0.920548 0.376087 Ta\n0.271597 0.273574 0.061225 Ta\n0.911391 0.079452 0.876087 Ta\n0.912853 0.581820 0.873647 Ta\n0.726426 0.728403 0.938775 Ta\n0.809989 0.787577 0.119662 O\n0.723206 0.759052 0.790854 O\n0.641298 0.039294 0.112577 O\n0.996574 0.126988 0.084802 O\n0.049376 0.837652 0.336320 O\n0.384008 0.615992 0.000000 O\n0.187227 0.207225 0.990074 O\n0.782474 0.217526 0.000000 O\n0.221895 0.789308 0.120035 O\n0.210692 0.778105 0.879965 O\n0.784807 0.740436 0.294341 O\n0.615992 0.384008 0.500000 O\n0.022029 0.625578 0.008804 O\n0.126988 0.996574 0.415198 O\n0.017022 0.387557 0.130035 O\n0.565366 0.921910 0.042543 O\n0.078090 0.434634 0.957457 O\n0.447570 0.043108 0.165917 O\n0.817861 0.271555 0.790672 O\n0.358702 0.960706 0.612577 O\n0.616824 0.457739 0.579428 O\n0.149066 0.196180 0.362626 O\n0.803820 0.850934 0.637374 O\n0.131931 0.373629 0.412840 O\n0.852911 0.010479 0.539807 O\n0.625578 0.022029 0.491196 O\n0.042524 0.842337 0.755731 O\n0.989521 0.147089 0.460193 O\n0.921910 0.565366 0.457457 O\n0.615319 0.389191 0.131753 O\n0.365656 0.565347 0.831447 O\n0.614741 0.457873 0.955658 O\n0.350741 0.099102 0.461593 O\n0.434653 0.634344 0.168553 O\n0.837652 0.049376 0.163680 O\n0.900898 0.649259 0.538407 O\n0.010479 0.852911 0.960193 O\n0.212423 0.190011 0.880338 O\n0.434634 0.078090 0.542543 O\n0.016682 0.461176 0.738008 O\n0.385259 0.542127 0.455658 O\n0.271555 0.817861 0.709328 O\n0.850934 0.803820 0.862626 O\n0.636560 0.436537 0.756380 O\n0.977971 0.374422 0.508804 O\n0.649259 0.900898 0.961593 O\n0.939044 0.625185 0.166235 O\n0.207225 0.187227 0.509926 O\n0.043108 0.447570 0.334083 O\n0.552430 0.956892 0.665917 O\n0.812773 0.792775 0.490074 O\n0.387557 0.017022 0.369965 O\n0.457739 0.616824 0.920572 O\n0.565347 0.365656 0.668553 O\n0.950624 0.162348 0.836320 O\n0.787577 0.809989 0.380338 O\n0.240948 0.276794 0.209146 O\n0.759052 0.723206 0.709146 O\n0.957476 0.157663 0.255731 O\n0.625185 0.939044 0.333765 O\n0.060956 0.374815 0.666235 O\n0.384681 0.610809 0.631753 O\n0.147089 0.989521 0.039807 O\n0.374815 0.060956 0.833765 O\n0.842337 0.042524 0.744269 O\n0.659088 0.202882 0.711630 O\n0.904786 0.563520 0.084395 O\n0.457873 0.614741 0.544342 O\n0.363440 0.563462 0.256380 O\n0.728445 0.182139 0.209328 O\n0.610809 0.384681 0.868247 O\n0.259564 0.215193 0.705659 O\n0.217526 0.782474 0.500000 O\n0.196180 0.149066 0.137374 O\n0.538824 0.983318 0.261992 O\n0.982978 0.612443 0.630035 O\n0.983318 0.538824 0.238008 O\n0.778105 0.210692 0.620035 O\n0.960706 0.358702 0.887423 O\n0.383176 0.542261 0.079428 O\n0.373629 0.131931 0.087160 O\n0.202882 0.659088 0.788370 O\n0.797118 0.340912 0.288370 O\n0.436537 0.636560 0.743620 O\n0.374422 0.977971 0.991196 O\n0.789308 0.221895 0.379965 O\n0.634344 0.434653 0.331447 O\n0.792775 0.812773 0.009926 O\n0.162348 0.950624 0.663680 O\n0.740436 0.784807 0.205659 O\n0.182139 0.728445 0.290672 O\n0.190011 0.212423 0.619662 O\n0.873012 0.003426 0.915198 O\n0.157663 0.957476 0.244269 O\n0.099102 0.350741 0.038407 O\n0.340912 0.797118 0.211630 O\n0.095214 0.436480 0.584395 O\n0.626371 0.868069 0.587160 O\n0.461176 0.016682 0.761992 O\n0.563463 0.363440 0.243620 O\n0.276794 0.240948 0.290854 O\n0.868069 0.626371 0.912840 O\n0.436480 0.095214 0.915605 O\n0.039294 0.641298 0.387423 O\n0.563520 0.904786 0.415605 O\n0.542261 0.383176 0.420572 O\n0.215193 0.259564 0.794341 O\n0.542127 0.385259 0.044342 O\n0.389191 0.615319 0.368247 O\n0.612443 0.982978 0.869965 O\n0.956892 0.552430 0.834083 O\n0.003426 0.873012 0.584802 O\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Ca",
"Ta",
"O"
],
"chemical_system": "Ca-O-Ta",
"density": 6.308054336368239,
"density_atomic": 0.07542094448229741,
"volume": 2333.5692917676233,
"volume_molar": 7.984706106953487,
"formula_full": "Ca32 Ta32 O112",
"formula_reduced": "Ca2Ta2O7",
"formula_anonymous": "A2B2C7",
"energy": -1611.12604067,
"energy_per_atom": -9.154125231079545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1534.18204067,
"band_gap": 3.1222000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.899000Z",
"spacegroup": 20
},
{
"id": "mp-723248",
"created_at": "2022-09-04T14:40:17.344437Z",
"structure_string": "Re20 H16 C80 O80\n1.0\n19.675408 0.000000 0.000000\n0.000000 9.944086 0.000000\n0.000000 4.153934 21.307699\nRe H C O\n20 16 80 80\ndirect\n0.609110 0.208098 0.716594 Re\n0.109110 0.791902 0.783406 Re\n0.390890 0.791902 0.283406 Re\n0.890890 0.208098 0.216594 Re\n0.485568 0.152499 0.832515 Re\n0.985568 0.847501 0.667485 Re\n0.514432 0.847501 0.167485 Re\n0.014432 0.152499 0.332515 Re\n0.433058 0.839930 0.831967 Re\n0.933058 0.160070 0.668033 Re\n0.566942 0.160070 0.168033 Re\n0.066942 0.839930 0.331967 Re\n0.433211 0.819245 0.690000 Re\n0.933211 0.180755 0.810000 Re\n0.566789 0.180755 0.310000 Re\n0.066789 0.819245 0.190000 Re\n0.582910 0.940452 0.639666 Re\n0.082910 0.059548 0.860334 Re\n0.417090 0.059548 0.360334 Re\n0.917090 0.940452 0.139666 Re\n0.526402 0.164397 0.755400 H\n0.026402 0.835603 0.744600 H\n0.473598 0.835603 0.244600 H\n0.973598 0.164397 0.255400 H\n0.463640 0.009111 0.792260 H\n0.963640 0.990889 0.707740 H\n0.536360 0.990889 0.207740 H\n0.036360 0.009111 0.292260 H\n0.520261 0.876918 0.702189 H\n0.020261 0.123082 0.797811 H\n0.479739 0.123082 0.297811 H\n0.979739 0.876918 0.202189 H\n0.571734 0.048660 0.699644 H\n0.071734 0.951340 0.800356 H\n0.428266 0.951340 0.300356 H\n0.928266 0.048660 0.199644 H\n0.669327 0.086732 0.777569 C\n0.169327 0.913268 0.722431 C\n0.330673 0.913268 0.222431 C\n0.830673 0.086732 0.277569 C\n0.633098 0.365793 0.753528 C\n0.133098 0.634207 0.746472 C\n0.366902 0.634207 0.246472 C\n0.866902 0.365793 0.253528 C\n0.684011 0.259127 0.658491 C\n0.184011 0.740873 0.841509 C\n0.315989 0.740873 0.341509 C\n0.815989 0.259127 0.158491 C\n0.546765 0.319468 0.653941 C\n0.046765 0.680532 0.846059 C\n0.453235 0.680532 0.346059 C\n0.953235 0.319468 0.153941 C\n0.555145 0.042782 0.888855 C\n0.055145 0.957218 0.611145 C\n0.444855 0.957218 0.111145 C\n0.944855 0.042782 0.388855 C\n0.418661 0.133336 0.899573 C\n0.918661 0.866664 0.600427 C\n0.581339 0.866664 0.100427 C\n0.081339 0.133336 0.399573 C\n0.517505 0.318712 0.858213 C\n0.017505 0.681288 0.641787 C\n0.482495 0.681288 0.141787 C\n0.982495 0.318712 0.358213 C\n0.416400 0.262948 0.776239 C\n0.916400 0.737052 0.723761 C\n0.583600 0.737052 0.223761 C\n0.083600 0.262948 0.276239 C\n0.529046 0.774825 0.828244 C\n0.029046 0.225175 0.671756 C\n0.470954 0.225175 0.171756 C\n0.970954 0.774825 0.328244 C\n0.398372 0.652520 0.841752 C\n0.898372 0.347480 0.658248 C\n0.601628 0.347480 0.158248 C\n0.101628 0.652520 0.341752 C\n0.436806 0.819167 0.921566 C\n0.936806 0.180833 0.578434 C\n0.563194 0.180833 0.078434 C\n0.063194 0.819167 0.421566 C\n0.341221 0.924524 0.820415 C\n0.841221 0.075476 0.679585 C\n0.658779 0.075476 0.179585 C\n0.158779 0.924524 0.320415 C\n0.476837 0.637737 0.714041 C\n0.976837 0.362263 0.785959 C\n0.523163 0.362263 0.285959 C\n0.023163 0.637737 0.214041 C\n0.418390 0.809183 0.603725 C\n0.918390 0.190817 0.896275 C\n0.581610 0.190817 0.396275 C\n0.081610 0.809183 0.103725 C\n0.343141 0.742221 0.709811 C\n0.843141 0.257779 0.790189 C\n0.656859 0.257779 0.290189 C\n0.156859 0.742221 0.209811 C\n0.395346 0.008914 0.678525 C\n0.895346 0.991086 0.821475 C\n0.604654 0.991086 0.321475 C\n0.104654 0.008914 0.178525 C\n0.650465 0.830406 0.697873 C\n0.150465 0.169594 0.802127 C\n0.349535 0.169594 0.302127 C\n0.849535 0.830406 0.197873 C\n0.658421 0.018856 0.586394 C\n0.158421 0.981144 0.913606 C\n0.341579 0.981144 0.413606 C\n0.841579 0.018856 0.086394 C\n0.578160 0.787906 0.595407 C\n0.078160 0.212094 0.904593 C\n0.421840 0.212094 0.404593 C\n0.921840 0.787906 0.095407 C\n0.517433 0.055093 0.581171 C\n0.017433 0.944907 0.918829 C\n0.482567 0.944907 0.418829 C\n0.982567 0.055093 0.081171 C\n0.704761 0.016664 0.812218 O\n0.204761 0.983336 0.687782 O\n0.295239 0.983336 0.187782 O\n0.795239 0.016664 0.312218 O\n0.648867 0.460586 0.774128 O\n0.148867 0.539414 0.725872 O\n0.351133 0.539414 0.225872 O\n0.851133 0.460586 0.274128 O\n0.728360 0.297760 0.624194 O\n0.228360 0.702240 0.875806 O\n0.271640 0.702240 0.375806 O\n0.771640 0.297760 0.124194 O\n0.511791 0.384264 0.617028 O\n0.011791 0.615736 0.882972 O\n0.488209 0.615736 0.382972 O\n0.988209 0.384264 0.117028 O\n0.595174 0.982939 0.922300 O\n0.095174 0.017061 0.577700 O\n0.404826 0.017061 0.077700 O\n0.904826 0.982939 0.422300 O\n0.376313 0.126625 0.937391 O\n0.876313 0.873375 0.562609 O\n0.623687 0.873375 0.062609 O\n0.123687 0.126625 0.437391 O\n0.535121 0.416855 0.875362 O\n0.035121 0.583145 0.624638 O\n0.464879 0.583145 0.124638 O\n0.964879 0.416855 0.375362 O\n0.376978 0.331604 0.745720 O\n0.876978 0.668396 0.754280 O\n0.623022 0.668396 0.254280 O\n0.123022 0.331604 0.245720 O\n0.585050 0.740545 0.825826 O\n0.085050 0.259455 0.674174 O\n0.414950 0.259455 0.174174 O\n0.914950 0.740545 0.325826 O\n0.378107 0.540651 0.848021 O\n0.878107 0.459349 0.651979 O\n0.621893 0.459349 0.151979 O\n0.121893 0.540651 0.348021 O\n0.439422 0.802998 0.976285 O\n0.939422 0.197002 0.523715 O\n0.560578 0.197002 0.023715 O\n0.060578 0.802998 0.476285 O\n0.289657 0.981213 0.811458 O\n0.789657 0.018787 0.688542 O\n0.710343 0.018787 0.188542 O\n0.210343 0.981213 0.311458 O\n0.504435 0.534081 0.729834 O\n0.004435 0.465919 0.770166 O\n0.495565 0.465919 0.270166 O\n0.995565 0.534081 0.229834 O\n0.406969 0.801120 0.551850 O\n0.906969 0.198880 0.948150 O\n0.593031 0.198880 0.448150 O\n0.093031 0.801120 0.051850 O\n0.289963 0.692454 0.721550 O\n0.789963 0.307546 0.778450 O\n0.710037 0.307546 0.278450 O\n0.210037 0.692454 0.221550 O\n0.373921 0.119414 0.670121 O\n0.873921 0.880586 0.829879 O\n0.626079 0.880586 0.329879 O\n0.126079 0.119414 0.170121 O\n0.692048 0.768720 0.728558 O\n0.192048 0.231280 0.771442 O\n0.307952 0.231280 0.271442 O\n0.807952 0.768720 0.228558 O\n0.703173 0.062088 0.553494 O\n0.203173 0.937912 0.946506 O\n0.296827 0.937912 0.446506 O\n0.796827 0.062088 0.053494 O\n0.576925 0.693700 0.570991 O\n0.076925 0.306300 0.929009 O\n0.423075 0.306300 0.429009 O\n0.923075 0.693700 0.070991 O\n0.480105 0.121789 0.547079 O\n0.980105 0.878211 0.952921 O\n0.519895 0.878211 0.452921 O\n0.019895 0.121789 0.047079 O\n",
"nsites": 196,
"nelements": 4,
"elements": [
"Re",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Re",
"density": 2.38233689704263,
"density_atomic": 0.047014400187015463,
"volume": 4168.9354585051515,
"volume_molar": 12.809140893098553,
"formula_full": "Re20 H16 C80 O80",
"formula_reduced": "Re5H4(CO)20",
"formula_anonymous": "A4B5C20D20",
"energy": -1612.97368782,
"energy_per_atom": -8.229457590918367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1558.01368782,
"band_gap": 1.0372,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.0009419,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.554000Z",
"spacegroup": 14
},
{
"id": "mp-1199624",
"created_at": "2022-09-04T14:42:52.580682Z",
"structure_string": "Ba16 Na8 Nb40 O120\n1.0\n-0.000000 0.000000 -8.198163\n0.000000 -17.890523 0.000000\n-17.829529 0.000000 4.099082\nBa Na Nb O\n16 8 40 120\ndirect\n0.624651 0.076382 0.755951 Ba\n0.868699 0.923618 0.244049 Ba\n0.624651 0.423618 0.755951 Ba\n0.868699 0.576382 0.244049 Ba\n0.118934 0.081863 0.738684 Ba\n0.380250 0.918137 0.261316 Ba\n0.118934 0.418137 0.738684 Ba\n0.380250 0.581863 0.261316 Ba\n0.791416 0.250000 0.078360 Ba\n0.713056 0.750000 0.921640 Ba\n0.286122 0.250000 0.078042 Ba\n0.208079 0.750000 0.921958 Ba\n0.038893 0.750000 0.576315 Ba\n0.462579 0.250000 0.423685 Ba\n0.538602 0.750000 0.580189 Ba\n0.958413 0.250000 0.419811 Ba\n0.746987 0.000000 1.000000 Na\n0.746987 0.500000 1.000000 Na\n0.241118 0.000000 1.000000 Na\n0.241118 0.500000 1.000000 Na\n0.997261 0.499074 0.499626 Na\n0.497635 0.500926 0.500374 Na\n0.997261 0.000926 0.499626 Na\n0.497635 0.999074 0.500374 Na\n0.865333 0.250000 0.751574 Nb\n0.113759 0.750000 0.248426 Nb\n0.366429 0.250000 0.748940 Nb\n0.617489 0.750000 0.251060 Nb\n0.867491 0.750000 0.749541 Nb\n0.117950 0.250000 0.250459 Nb\n0.367870 0.750000 0.750621 Nb\n0.617248 0.250000 0.249379 Nb\n0.960103 0.141100 0.930399 Nb\n0.029704 0.858900 0.069601 Nb\n0.960103 0.358900 0.930399 Nb\n0.029704 0.641100 0.069601 Nb\n0.460765 0.141638 0.933816 Nb\n0.526950 0.858362 0.066184 Nb\n0.460765 0.358362 0.933816 Nb\n0.526950 0.641638 0.066184 Nb\n0.209994 0.641527 0.434277 Nb\n0.775717 0.358473 0.565723 Nb\n0.209994 0.858473 0.434277 Nb\n0.775717 0.141527 0.565723 Nb\n0.709899 0.641656 0.431444 Nb\n0.278456 0.358344 0.568556 Nb\n0.709899 0.858344 0.431444 Nb\n0.278456 0.141656 0.568556 Nb\n0.065155 0.065726 0.141557 Nb\n0.923598 0.934274 0.858443 Nb\n0.065155 0.434274 0.141557 Nb\n0.923598 0.565726 0.858443 Nb\n0.562899 0.068789 0.140284 Nb\n0.422615 0.931211 0.859716 Nb\n0.562899 0.431211 0.140284 Nb\n0.422615 0.568789 0.859716 Nb\n0.316362 0.567239 0.640911 Nb\n0.675451 0.432761 0.359089 Nb\n0.316362 0.932761 0.640911 Nb\n0.675451 0.067239 0.359089 Nb\n0.814303 0.567700 0.643135 Nb\n0.171168 0.432300 0.356865 Nb\n0.814303 0.932300 0.643135 Nb\n0.171168 0.067700 0.356865 Nb\n0.957864 0.168803 0.824184 O\n0.133680 0.831197 0.175816 O\n0.957864 0.331197 0.824184 O\n0.133680 0.668803 0.175816 O\n0.407257 0.167528 0.824041 O\n0.583216 0.832472 0.175959 O\n0.407257 0.332472 0.824041 O\n0.583216 0.667528 0.175959 O\n0.157028 0.668736 0.325312 O\n0.831716 0.331264 0.674688 O\n0.157028 0.831264 0.325312 O\n0.831716 0.168736 0.674688 O\n0.707918 0.669509 0.325510 O\n0.382408 0.330491 0.674490 O\n0.707918 0.830491 0.325510 O\n0.382408 0.169509 0.674490 O\n0.987429 0.250000 0.965775 O\n0.021654 0.750000 0.034225 O\n0.512981 0.250000 0.963640 O\n0.549341 0.750000 0.036360 O\n0.256097 0.750000 0.466846 O\n0.789251 0.250000 0.533154 O\n0.738820 0.750000 0.467526 O\n0.271294 0.250000 0.532474 O\n0.908554 0.966638 0.750547 O\n0.158007 0.033362 0.249453 O\n0.908554 0.533362 0.750547 O\n0.158007 0.466638 0.249453 O\n0.372486 0.965329 0.750538 O\n0.621948 0.034671 0.249462 O\n0.372486 0.534671 0.750538 O\n0.621948 0.465329 0.249462 O\n0.993684 0.035510 0.895138 O\n0.098546 0.964490 0.104862 O\n0.993684 0.464490 0.895138 O\n0.098546 0.535510 0.104862 O\n0.448418 0.035487 0.894569 O\n0.553849 0.964513 0.105431 O\n0.448418 0.464513 0.894569 O\n0.553849 0.535487 0.105431 O\n0.207390 0.536205 0.394166 O\n0.813224 0.463795 0.605834 O\n0.207390 0.963795 0.394166 O\n0.813224 0.036205 0.605834 O\n0.732980 0.536145 0.393619 O\n0.339361 0.463855 0.606381 O\n0.732980 0.963855 0.393619 O\n0.339361 0.036145 0.606381 O\n0.972744 0.895640 0.965382 O\n0.007362 0.104360 0.034618 O\n0.972744 0.604360 0.965382 O\n0.007362 0.395640 0.034618 O\n0.535345 0.893803 0.964641 O\n0.570704 0.106197 0.035359 O\n0.535345 0.606197 0.964641 O\n0.570704 0.393803 0.035359 O\n0.224651 0.395729 0.464452 O\n0.760199 0.604271 0.535548 O\n0.224651 0.104271 0.464452 O\n0.760199 0.895729 0.535548 O\n0.782338 0.394623 0.464260 O\n0.318079 0.605377 0.535740 O\n0.782338 0.105377 0.464260 O\n0.318079 0.894623 0.535740 O\n0.920682 0.825129 0.832192 O\n0.088490 0.174871 0.167808 O\n0.920682 0.674871 0.832192 O\n0.088490 0.325129 0.167808 O\n0.451595 0.825091 0.830150 O\n0.621445 0.174909 0.169850 O\n0.451595 0.674909 0.830150 O\n0.621445 0.325091 0.169850 O\n0.199836 0.325125 0.331689 O\n0.868147 0.674875 0.668311 O\n0.199836 0.174875 0.331689 O\n0.868147 0.825125 0.668311 O\n0.674830 0.324377 0.332971 O\n0.341859 0.675623 0.667029 O\n0.674830 0.175623 0.332971 O\n0.341859 0.824377 0.667029 O\n0.729595 0.134834 0.917291 O\n0.812304 0.865166 0.082709 O\n0.729595 0.365166 0.917291 O\n0.812304 0.634834 0.082709 O\n0.479042 0.637935 0.419662 O\n0.059381 0.362065 0.580338 O\n0.479042 0.862065 0.419662 O\n0.059381 0.137935 0.580338 O\n0.246444 0.144399 0.951190 O\n0.295255 0.855601 0.048810 O\n0.246444 0.355601 0.951190 O\n0.295255 0.644399 0.048810 O\n0.994030 0.641616 0.450422 O\n0.543608 0.358384 0.549578 O\n0.994030 0.858384 0.450422 O\n0.543608 0.141616 0.549578 O\n0.696470 0.948011 0.852857 O\n0.843613 0.051989 0.147143 O\n0.696470 0.551989 0.852857 O\n0.843613 0.448011 0.147143 O\n0.942012 0.432852 0.347057 O\n0.594955 0.567148 0.652943 O\n0.942012 0.067148 0.347057 O\n0.594955 0.932852 0.652943 O\n0.204806 0.920280 0.870428 O\n0.334379 0.079720 0.129573 O\n0.204806 0.579720 0.870428 O\n0.334379 0.420280 0.129573 O\n0.455836 0.437928 0.370534 O\n0.085303 0.562072 0.629466 O\n0.455836 0.062072 0.370534 O\n0.085303 0.937928 0.629466 O\n0.650175 0.250000 0.766103 O\n0.884072 0.750000 0.233897 O\n0.135622 0.250000 0.734399 O\n0.401224 0.750000 0.265601 O\n0.898040 0.250000 0.260032 O\n0.638008 0.750000 0.739968 O\n0.387435 0.250000 0.240431 O\n0.147004 0.750000 0.759569 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Nb",
"O"
],
"chemical_system": "Ba-Na-Nb-O",
"density": 5.090958805260729,
"density_atomic": 0.07036203098922109,
"volume": 2615.0467434373427,
"volume_molar": 8.558793251608307,
"formula_full": "Ba16 Na8 Nb40 O120",
"formula_reduced": "Ba2NaNb5O15",
"formula_anonymous": "AB2C5D15",
"energy": -1613.80908377,
"energy_per_atom": -8.770701542228261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1531.36908377,
"band_gap": 2.4877,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.705000Z",
"spacegroup": 40
},
{
"id": "mp-654080",
"created_at": "2022-09-04T14:41:55.705138Z",
"structure_string": "La10 Mo64 O108\n1.0\n9.439925 0.000133 -0.000080\n0.000163 11.017357 -2.083280\n-0.000163 0.029729 24.903459\nLa Mo O\n10 64 108\ndirect\n0.481790 0.462561 0.301979 La\n0.018189 0.962433 0.801912 La\n0.489823 0.145399 0.591626 La\n0.010185 0.645341 0.091677 La\n0.499976 0.000022 0.000013 La\n0.518247 0.537396 0.697969 La\n0.510215 0.854671 0.408395 La\n0.989836 0.354624 0.908312 La\n-0.000225 0.499623 0.499897 La\n0.981838 0.037571 0.198110 La\n0.633043 0.035044 0.700717 Mo\n0.861509 0.853361 0.022315 Mo\n0.370881 0.017155 0.858094 Mo\n0.365608 0.728070 0.825356 Mo\n0.139072 0.684602 0.257983 Mo\n0.625580 0.458133 0.855667 Mo\n0.647761 0.417038 0.077547 Mo\n0.644297 0.697238 0.113958 Mo\n0.134376 0.228102 0.325380 Mo\n0.135437 0.213882 0.544436 Mo\n0.635424 0.286101 0.955566 Mo\n0.147738 0.082975 0.422471 Mo\n0.144331 0.802765 0.386069 Mo\n0.349883 0.360771 0.447800 Mo\n0.639072 0.815415 0.242058 Mo\n0.355999 0.486511 0.575060 Mo\n0.854761 0.369443 0.299830 Mo\n0.650160 0.639233 0.552189 Mo\n0.129279 0.279063 0.104619 Mo\n0.629287 0.220967 0.395416 Mo\n0.865595 0.771892 0.674593 Mo\n0.849853 0.139226 0.052214 Mo\n0.870698 0.720930 0.895389 Mo\n0.134978 0.394447 0.231596 Mo\n0.860952 0.315384 0.742016 Mo\n0.634977 0.105551 0.268437 Mo\n0.855689 0.197227 0.613921 Mo\n0.629139 0.982845 0.141919 Mo\n0.856030 0.013487 0.924920 Mo\n0.125586 0.041846 0.644302 Mo\n0.851640 0.659792 0.327751 Mo\n0.147669 0.921783 0.514574 Mo\n0.638453 0.353409 0.522331 Mo\n0.351597 0.840225 0.172283 Mo\n0.852229 0.917072 0.577517 Mo\n0.355704 0.302770 0.886057 Mo\n0.361490 0.646585 0.477671 Mo\n0.374442 0.541885 0.144350 Mo\n0.148404 0.340194 0.672239 Mo\n0.129137 0.517158 0.358119 Mo\n0.645234 0.869418 0.799778 Mo\n0.874454 0.958095 0.355672 Mo\n0.866968 0.535067 0.200768 Mo\n0.145251 0.630569 0.700172 Mo\n0.643971 0.513506 0.424930 Mo\n0.634386 0.271914 0.174657 Mo\n0.864992 0.605557 0.768407 Mo\n0.365038 0.894428 0.731553 Mo\n0.138482 0.146643 0.977699 Mo\n0.366967 0.964942 0.299276 Mo\n0.360937 0.184594 0.757951 Mo\n0.150165 0.860768 0.947798 Mo\n0.352240 0.582969 0.922467 Mo\n0.354778 0.130574 0.200219 Mo\n0.143964 0.986519 0.075093 Mo\n0.852262 0.078276 0.485395 Mo\n0.352276 0.421751 0.014599 Mo\n0.870908 0.482850 0.641884 Mo\n0.364577 0.713902 0.044451 Mo\n0.370698 0.779054 0.604564 Mo\n0.648422 0.159787 0.827728 Mo\n0.864549 0.786104 0.455564 Mo\n0.133018 0.464957 0.799240 Mo\n0.647722 0.578249 0.985417 Mo\n0.005502 0.408589 0.164231 O\n0.479297 0.580983 0.849762 O\n0.273957 0.805401 0.456858 O\n0.217417 0.371812 0.520098 O\n0.499510 0.166594 0.688511 O\n0.490246 0.744607 0.755558 O\n0.284111 0.946455 0.375681 O\n0.710420 0.989337 0.063165 O\n0.979312 0.918997 0.650191 O\n0.499285 0.349302 0.591176 O\n0.222197 0.988382 0.156722 O\n0.502296 0.135615 0.136407 O\n0.782666 0.628119 0.479883 O\n0.744844 0.837968 0.167172 O\n0.722227 0.511664 0.343326 O\n0.500505 0.833387 0.311492 O\n0.773499 0.961128 0.280617 O\n0.003581 0.260242 0.032069 O\n0.746733 0.064877 0.409532 O\n0.789563 0.489342 0.563146 O\n0.505497 0.091448 0.335822 O\n0.255163 0.162041 0.832849 O\n0.990227 0.755373 0.744382 O\n0.503584 0.239723 0.467967 O\n-0.001425 0.805867 0.317834 O\n0.494467 0.908556 0.664161 O\n0.215881 0.446415 0.875603 O\n0.994454 0.591439 0.835768 O\n0.509770 0.255382 0.244450 O\n0.251221 0.379937 0.305718 O\n0.250589 0.135813 0.050907 O\n-0.000337 0.121478 0.117397 O\n0.496426 0.760228 0.532013 O\n-0.002260 0.635587 0.636351 O\n-0.000709 0.150763 0.908879 O\n0.757935 0.731176 0.822608 O\n0.277765 0.488365 0.656679 O\n0.009753 0.244638 0.255602 O\n0.777814 0.011623 0.843284 O\n0.746246 0.657783 0.253263 O\n0.500743 0.650781 0.408880 O\n0.749428 0.864181 0.949110 O\n0.759114 0.772909 0.606161 O\n0.773940 0.694605 0.043162 O\n0.289579 0.010658 0.936845 O\n0.509646 0.294037 0.025654 O\n0.246767 0.435128 0.090486 O\n0.993459 0.661443 0.398184 O\n0.784100 0.553572 0.124396 O\n0.020706 0.080979 0.349778 O\n0.742076 0.231191 0.322657 O\n0.242069 0.268822 0.177400 O\n0.259795 0.076158 0.497321 O\n0.500328 0.621506 0.617343 O\n0.726521 0.461104 0.780562 O\n-0.009625 0.794140 0.525624 O\n0.755142 0.337974 0.667113 O\n0.244188 0.190001 0.620867 O\n0.259133 0.727105 0.893784 O\n0.715874 0.053622 0.624351 O\n0.996411 0.739766 0.967946 O\n0.493433 0.838585 0.101860 O\n-0.000492 0.333384 0.811427 O\n0.755834 0.809996 0.379100 O\n0.246251 0.842230 0.246812 O\n0.498546 0.694140 0.182216 O\n0.253212 0.935073 0.590423 O\n0.240157 0.099163 0.271244 O\n0.259814 0.599162 0.771190 O\n0.253715 0.342204 0.746743 O\n0.257942 0.768822 0.677327 O\n0.226065 0.305402 0.956852 O\n0.490357 0.705938 0.974370 O\n0.497736 0.864393 0.863591 O\n0.740088 0.923823 0.502649 O\n0.753224 0.564888 0.909532 O\n0.006542 0.338574 0.601795 O\n0.240180 0.576168 0.997339 O\n0.282592 0.871897 0.020116 O\n0.740180 0.400860 0.228816 O\n0.273490 0.538891 0.219440 O\n0.000344 0.878522 0.882622 O\n0.506576 0.161422 0.898160 O\n0.240866 0.227044 0.393816 O\n0.210400 0.510642 0.436868 O\n0.001454 0.194113 0.682143 O\n0.009631 0.206078 0.474345 O\n0.520728 0.419015 0.150262 O\n0.002282 0.364415 0.363671 O\n0.501463 0.305877 0.817806 O\n0.751245 0.120068 0.194337 O\n0.226511 0.038861 0.719381 O\n0.717401 0.128116 0.979903 O\n0.499708 0.378558 0.382628 O\n0.244884 0.662040 0.332880 O\n0.248776 0.879934 0.805666 O\n0.726026 0.194564 0.543133 O\n0.249468 0.635860 0.550880 O\n0.750652 0.364202 0.449128 O\n0.748764 0.620054 0.694268 O\n0.255833 0.690034 0.120930 O\n0.759804 0.423837 0.002682 O\n0.000709 0.849220 0.091124 O\n0.744171 0.309961 0.879093 O\n0.000491 0.666645 0.188591 O\n0.759842 0.900814 0.728753 O\n0.753713 0.157771 0.753195 O\n0.740879 0.272909 0.106229 O\n",
"nsites": 182,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 5.933661016263094,
"density_atomic": 0.0702534612855579,
"volume": 2590.6196886190146,
"volume_molar": 8.572020011258832,
"formula_full": "La10 Mo64 O108",
"formula_reduced": "La5(Mo16O27)2",
"formula_anonymous": "A5B32C54",
"energy": -1615.06741684,
"energy_per_atom": -8.873996795824176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1335.94341684,
"band_gap": 0.6036000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.980527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.227000Z",
"spacegroup": 14
},
{
"id": "mp-1196309",
"created_at": "2022-09-04T14:44:23.038560Z",
"structure_string": "Cr12 P8 H160 C64 O40\n1.0\n-0.013898 0.000000 -14.919956\n0.000000 -14.949277 0.000000\n-15.202084 0.000000 1.883437\nCr P H C O\n12 8 160 64 40\ndirect\n0.775449 0.386636 0.869059 Cr\n0.724551 0.886636 0.130941 Cr\n0.224551 0.613364 0.130941 Cr\n0.275449 0.113364 0.869059 Cr\n0.657850 0.543970 0.750432 Cr\n0.842150 0.043970 0.249568 Cr\n0.342150 0.456030 0.249568 Cr\n0.157850 0.956030 0.750432 Cr\n0.780763 0.561628 0.586832 Cr\n0.719237 0.061628 0.413168 Cr\n0.219237 0.438372 0.413168 Cr\n0.280763 0.938372 0.586832 Cr\n0.985536 0.255406 0.567993 P\n0.514464 0.755406 0.432007 P\n0.014464 0.744594 0.432007 P\n0.485536 0.244594 0.567993 P\n0.560549 0.247482 0.082416 P\n0.939451 0.747482 0.917584 P\n0.439451 0.752518 0.917584 P\n0.060549 0.252518 0.082416 P\n0.833010 0.229459 0.584148 H\n0.666990 0.729459 0.415852 H\n0.166990 0.770541 0.415852 H\n0.333010 0.270541 0.584148 H\n0.880388 0.313109 0.657988 H\n0.619612 0.813109 0.342012 H\n0.119612 0.686891 0.342012 H\n0.380388 0.186891 0.657988 H\n0.842145 0.178531 0.740064 H\n0.657855 0.678531 0.259936 H\n0.157855 0.821469 0.259936 H\n0.342145 0.321469 0.740064 H\n0.908479 0.107966 0.680146 H\n0.591521 0.607966 0.319854 H\n0.091521 0.892034 0.319854 H\n0.408479 0.392034 0.680146 H\n0.961392 0.189134 0.754191 H\n0.538608 0.689134 0.245809 H\n0.038608 0.810866 0.245809 H\n0.461392 0.310866 0.754191 H\n0.937837 0.122417 0.492821 H\n0.562163 0.622417 0.507179 H\n0.062163 0.877583 0.507179 H\n0.437837 0.377583 0.492821 H\n0.024060 0.102616 0.580480 H\n0.475940 0.602616 0.419520 H\n0.975940 0.897384 0.419520 H\n0.524060 0.397384 0.580480 H\n0.077786 0.070270 0.435691 H\n0.422214 0.570270 0.564309 H\n0.922214 0.929730 0.564309 H\n0.577786 0.429730 0.435691 H\n0.056870 0.182168 0.400113 H\n0.443130 0.682168 0.599887 H\n0.943130 0.817832 0.599887 H\n0.556870 0.317832 0.400113 H\n0.142331 0.158265 0.488165 H\n0.357669 0.658265 0.511835 H\n0.857669 0.841735 0.511835 H\n0.642331 0.341735 0.488165 H\n0.138929 0.295217 0.586970 H\n0.361071 0.795217 0.413030 H\n0.861071 0.704783 0.413030 H\n0.638929 0.204783 0.586970 H\n0.109805 0.236627 0.680010 H\n0.390195 0.736627 0.319990 H\n0.890195 0.763373 0.319990 H\n0.609805 0.263373 0.680010 H\n0.151440 0.393336 0.717662 H\n0.348560 0.893336 0.282338 H\n0.848560 0.606664 0.282338 H\n0.651440 0.106664 0.717662 H\n0.066208 0.436045 0.637806 H\n0.433792 0.936045 0.362194 H\n0.933792 0.563955 0.362194 H\n0.566208 0.063955 0.637806 H\n0.035710 0.378021 0.731122 H\n0.464290 0.878021 0.268878 H\n0.964290 0.621979 0.268878 H\n0.535710 0.121979 0.731122 H\n0.019787 0.342303 0.447891 H\n0.480213 0.842303 0.552109 H\n0.980213 0.657697 0.552109 H\n0.519787 0.157697 0.447891 H\n0.951619 0.401042 0.516086 H\n0.548381 0.901042 0.483914 H\n0.048381 0.598958 0.483914 H\n0.451619 0.098958 0.516086 H\n0.866836 0.373662 0.368532 H\n0.633164 0.873662 0.631468 H\n0.133164 0.626338 0.631468 H\n0.366836 0.126338 0.368532 H\n0.878920 0.256159 0.380256 H\n0.621080 0.756159 0.619744 H\n0.121080 0.743841 0.619744 H\n0.378920 0.243841 0.380256 H\n0.813107 0.317091 0.448992 H\n0.686893 0.817091 0.551008 H\n0.186893 0.682909 0.551008 H\n0.313107 0.182909 0.448992 H\n0.440130 0.145758 0.044017 H\n0.059870 0.645758 0.955983 H\n0.559870 0.854242 0.955983 H\n0.940130 0.354242 0.044017 H\n0.417981 0.221327 0.127475 H\n0.082019 0.721327 0.872525 H\n0.582019 0.778673 0.872525 H\n0.917981 0.278673 0.127475 H\n0.431597 0.065925 0.185068 H\n0.068403 0.565925 0.814932 H\n0.568403 0.934075 0.814932 H\n0.931597 0.434075 0.185068 H\n0.543445 0.055437 0.159128 H\n0.956555 0.555437 0.840872 H\n0.456555 0.944563 0.840872 H\n0.043445 0.444563 0.159128 H\n0.518677 0.131727 0.241635 H\n0.981323 0.631727 0.758365 H\n0.481323 0.868273 0.758365 H\n0.018677 0.368273 0.241635 H\n0.685710 0.148769 0.109446 H\n0.814290 0.648769 0.890554 H\n0.314290 0.851231 0.890554 H\n0.185710 0.351231 0.109446 H\n0.703640 0.235824 0.034500 H\n0.796360 0.735824 0.965500 H\n0.296360 0.764176 0.965500 H\n0.203640 0.264176 0.034500 H\n0.694967 0.085886 0.961049 H\n0.805033 0.585886 0.038951 H\n0.305033 0.914114 0.038951 H\n0.194967 0.414114 0.961049 H\n0.584312 0.068364 0.987467 H\n0.915688 0.568364 0.012533 H\n0.415688 0.931636 0.012533 H\n0.084312 0.431636 0.987467 H\n0.605768 0.154690 0.912577 H\n0.894232 0.654690 0.087423 H\n0.394232 0.845310 0.087423 H\n0.105768 0.345310 0.912577 H\n0.603534 0.262425 0.234824 H\n0.896466 0.762425 0.765176 H\n0.396466 0.737575 0.765176 H\n0.103534 0.237575 0.234824 H\n0.536109 0.353068 0.191126 H\n0.963891 0.853068 0.808874 H\n0.463891 0.646932 0.808874 H\n0.036109 0.146932 0.191126 H\n0.689479 0.404158 0.247922 H\n0.810521 0.904158 0.752078 H\n0.310521 0.595842 0.752078 H\n0.189479 0.095842 0.247922 H\n0.740914 0.328874 0.179888 H\n0.759086 0.828874 0.820112 H\n0.259086 0.671126 0.820112 H\n0.240914 0.171126 0.179888 H\n0.675998 0.420053 0.132049 H\n0.824002 0.920053 0.867951 H\n0.324002 0.579947 0.867951 H\n0.175998 0.079947 0.132049 H\n0.508005 0.272718 0.933694 H\n0.991995 0.772718 0.066306 H\n0.491995 0.727282 0.066306 H\n0.008005 0.227282 0.933694 H\n0.578759 0.360217 0.978511 H\n0.921241 0.860217 0.021489 H\n0.421241 0.639783 0.021489 H\n0.078759 0.139783 0.978511 H\n0.420486 0.412402 0.935187 H\n0.079514 0.912402 0.064813 H\n0.579514 0.587598 0.064813 H\n0.920486 0.087598 0.935187 H\n0.377111 0.334239 0.005862 H\n0.122889 0.834239 0.994138 H\n0.622889 0.665761 0.994138 H\n0.877111 0.165761 0.005862 H\n0.446022 0.424199 0.050876 H\n0.053978 0.924199 0.949124 H\n0.553978 0.575801 0.949124 H\n0.946022 0.075801 0.050876 H\n0.891785 0.245862 0.632190 C\n0.608215 0.745862 0.367810 C\n0.108215 0.754138 0.367810 C\n0.391785 0.254138 0.632190 C\n0.902488 0.175937 0.705694 C\n0.597512 0.675937 0.294306 C\n0.097512 0.824063 0.294306 C\n0.402488 0.324063 0.705694 C\n0.004494 0.145793 0.523041 C\n0.495506 0.645793 0.476959 C\n0.995506 0.854207 0.476959 C\n0.504494 0.354207 0.523041 C\n0.074399 0.139751 0.458103 C\n0.425601 0.639751 0.541897 C\n0.925601 0.860249 0.541897 C\n0.574399 0.360249 0.458103 C\n0.088464 0.291113 0.633683 C\n0.411536 0.791113 0.366317 C\n0.911536 0.708887 0.366317 C\n0.588464 0.208887 0.633683 C\n0.084143 0.379935 0.682672 C\n0.415857 0.879935 0.317328 C\n0.915857 0.620065 0.317328 C\n0.584143 0.120065 0.682672 C\n0.958860 0.337204 0.481667 C\n0.541140 0.837204 0.518333 C\n0.041140 0.662796 0.518333 C\n0.458860 0.162796 0.481667 C\n0.874698 0.318948 0.416649 C\n0.625302 0.818948 0.583351 C\n0.125302 0.681052 0.583351 C\n0.374698 0.181052 0.416649 C\n0.469314 0.175445 0.106950 C\n0.030686 0.675445 0.893050 C\n0.530686 0.824555 0.893050 C\n0.969314 0.324555 0.106950 C\n0.493286 0.103533 0.177183 C\n0.006714 0.603533 0.822817 C\n0.506714 0.896467 0.822817 C\n0.993286 0.396467 0.177183 C\n0.655007 0.184651 0.050522 C\n0.844993 0.684651 0.949478 C\n0.344993 0.815349 0.949478 C\n0.155007 0.315349 0.050522 C\n0.632631 0.120080 0.973291 C\n0.867369 0.620080 0.026709 C\n0.367369 0.879920 0.026709 C\n0.132631 0.379920 0.973291 C\n0.595292 0.311878 0.181118 C\n0.904708 0.811878 0.818882 C\n0.404708 0.688122 0.818882 C\n0.095292 0.188122 0.181118 C\n0.680372 0.369446 0.184266 C\n0.819628 0.869446 0.815734 C\n0.319628 0.630554 0.815734 C\n0.180372 0.130554 0.184266 C\n0.520360 0.318639 0.990085 C\n0.979640 0.818639 0.009915 C\n0.479640 0.681361 0.009915 C\n0.020360 0.181361 0.990085 C\n0.436247 0.375359 0.997066 C\n0.063753 0.875359 0.002934 C\n0.563753 0.624641 0.002934 C\n0.936247 0.124641 0.997066 C\n0.882814 0.373302 0.862805 O\n0.617186 0.873302 0.137195 O\n0.117186 0.626698 0.137195 O\n0.382814 0.126698 0.862805 O\n0.756059 0.385627 0.971743 O\n0.743941 0.885627 0.028257 O\n0.243941 0.614373 0.028257 O\n0.256059 0.114373 0.971743 O\n0.716485 0.309791 0.813420 O\n0.783515 0.809791 0.186580 O\n0.283515 0.690209 0.186580 O\n0.216485 0.190209 0.813420 O\n0.743183 0.498220 0.823522 O\n0.756817 0.998220 0.176478 O\n0.256817 0.501780 0.176478 O\n0.243183 0.001780 0.823522 O\n0.561840 0.497151 0.758607 O\n0.938160 0.997151 0.241393 O\n0.438160 0.502849 0.241393 O\n0.061840 0.002849 0.758607 O\n0.652045 0.649202 0.772699 O\n0.847955 0.149202 0.227301 O\n0.347955 0.350798 0.227301 O\n0.152044 0.850798 0.772699 O\n0.682779 0.528788 0.643453 O\n0.817221 0.028788 0.356547 O\n0.317221 0.471212 0.356547 O\n0.182779 0.971212 0.643453 O\n0.863508 0.493032 0.615661 O\n0.636492 0.993032 0.384339 O\n0.136492 0.506968 0.384339 O\n0.363508 0.006968 0.615661 O\n0.747386 0.555268 0.481986 O\n0.752614 0.055268 0.518014 O\n0.252614 0.444732 0.518014 O\n0.247386 0.944732 0.481986 O\n0.810353 0.663605 0.614494 O\n0.689647 0.163605 0.385506 O\n0.189647 0.336395 0.385506 O\n0.310353 0.836395 0.614494 O\n",
"nsites": 284,
"nelements": 5,
"elements": [
"Cr",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Cr-H-O-P",
"density": 1.195627477019691,
"density_atomic": 0.08374856278293026,
"volume": 3391.1029701620773,
"volume_molar": 7.190739231679617,
"formula_full": "Cr12 P8 H160 C64 O40",
"formula_reduced": "Cr3P2H40(C8O5)2",
"formula_anonymous": "A2B3C10D16E40",
"energy": -1623.86674379,
"energy_per_atom": -5.717840647147888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1572.39874379,
"band_gap": 1.9923,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.366000Z",
"spacegroup": 14
},
{
"id": "mp-1198815",
"created_at": "2022-09-04T14:39:05.157343Z",
"structure_string": "B64 P16 H144 Ir8 C64 Cl8\n1.0\n10.142126 0.000000 -0.122511\n0.000000 16.958640 0.000000\n-0.055650 0.000000 25.491459\nB P H Ir C Cl\n64 16 144 8 64 8\ndirect\n0.535158 0.198695 0.575649 B\n0.464842 0.698695 0.924351 B\n0.464842 0.801305 0.424351 B\n0.535158 0.301305 0.075649 B\n0.489625 0.084882 0.652867 B\n0.510375 0.584882 0.847133 B\n0.510375 0.915118 0.347133 B\n0.489625 0.415118 0.152867 B\n0.440125 0.113693 0.586462 B\n0.559875 0.613693 0.913538 B\n0.559875 0.886307 0.413538 B\n0.440125 0.386307 0.086462 B\n0.680272 0.179884 0.601850 B\n0.319728 0.679884 0.898150 B\n0.319728 0.820116 0.398150 B\n0.680272 0.320116 0.101850 B\n0.639444 0.044548 0.656305 B\n0.360556 0.544548 0.843695 B\n0.360556 0.955452 0.343695 B\n0.639444 0.455452 0.156305 B\n0.602796 0.112741 0.559283 B\n0.397204 0.612741 0.940717 B\n0.397204 0.887259 0.440717 B\n0.602796 0.387259 0.059283 B\n0.712305 0.077692 0.599768 B\n0.287695 0.577692 0.900232 B\n0.287695 0.922308 0.400232 B\n0.712305 0.422308 0.099768 B\n0.555204 0.040003 0.601326 B\n0.444796 0.540003 0.898674 B\n0.444796 0.959997 0.398674 B\n0.555204 0.459997 0.101326 B\n0.134949 0.854387 0.164235 B\n0.865051 0.354387 0.335765 B\n0.865051 0.145613 0.835765 B\n0.134949 0.645613 0.664235 B\n0.146804 0.904179 0.060468 B\n0.853196 0.404179 0.439532 B\n0.853196 0.095821 0.939532 B\n0.146804 0.595821 0.560468 B\n0.096723 0.937239 0.125335 B\n0.903277 0.437239 0.374665 B\n0.903277 0.062761 0.874665 B\n0.096723 0.562761 0.625335 B\n0.276702 0.822383 0.143304 B\n0.723298 0.322383 0.356696 B\n0.723298 0.177617 0.856696 B\n0.276702 0.677617 0.643304 B\n0.309576 0.903875 0.052342 B\n0.690424 0.403875 0.447658 B\n0.690424 0.096125 0.947658 B\n0.309576 0.596125 0.552342 B\n0.253455 0.922409 0.156886 B\n0.746545 0.422409 0.343114 B\n0.746545 0.077591 0.843114 B\n0.253455 0.577591 0.656886 B\n0.368723 0.900231 0.116219 B\n0.631277 0.400231 0.383781 B\n0.631277 0.099769 0.883781 B\n0.368723 0.599769 0.616219 B\n0.244773 0.963078 0.095353 B\n0.755227 0.463078 0.404647 B\n0.755227 0.036922 0.904647 B\n0.244773 0.536922 0.595353 B\n0.294978 0.218601 0.700636 P\n0.705022 0.718601 0.799364 P\n0.705022 0.781399 0.299364 P\n0.294978 0.281399 0.200636 P\n0.594385 0.327360 0.680930 P\n0.405615 0.827360 0.819070 P\n0.405615 0.672640 0.319070 P\n0.594385 0.172640 0.180930 P\n0.871135 0.802976 0.050333 P\n0.128865 0.302976 0.449667 P\n0.128865 0.197024 0.949667 P\n0.871135 0.697024 0.550333 P\n0.085194 0.664592 0.100972 P\n0.914806 0.164592 0.399028 P\n0.914806 0.335408 0.899028 P\n0.085194 0.835408 0.600972 P\n0.367404 0.130998 0.770337 H\n0.632596 0.630998 0.729663 H\n0.632596 0.869002 0.229663 H\n0.367404 0.369002 0.270337 H\n0.372327 0.230848 0.791079 H\n0.627673 0.730848 0.708921 H\n0.627673 0.769152 0.208921 H\n0.372327 0.269152 0.291079 H\n0.217218 0.180241 0.787579 H\n0.782782 0.680241 0.712421 H\n0.782782 0.819759 0.212421 H\n0.217218 0.319759 0.287579 H\n0.190233 0.095126 0.671676 H\n0.809767 0.595126 0.828324 H\n0.809767 0.904874 0.328324 H\n0.190233 0.404874 0.171676 H\n0.080152 0.159034 0.706168 H\n0.919848 0.659034 0.793832 H\n0.919848 0.840966 0.293832 H\n0.080152 0.340966 0.206168 H\n0.120386 0.178737 0.639648 H\n0.879614 0.678737 0.860352 H\n0.879614 0.821263 0.360352 H\n0.120386 0.321263 0.139648 H\n0.267966 0.360133 0.720124 H\n0.732034 0.860133 0.779876 H\n0.732034 0.639867 0.279876 H\n0.267966 0.139867 0.220124 H\n0.164523 0.328269 0.667375 H\n0.835477 0.828269 0.832625 H\n0.835477 0.671731 0.332625 H\n0.164523 0.171731 0.167375 H\n0.123868 0.303427 0.733223 H\n0.876132 0.803427 0.766777 H\n0.876132 0.696573 0.266777 H\n0.123868 0.196573 0.233223 H\n0.658910 0.378289 0.595659 H\n0.341090 0.878289 0.904341 H\n0.341090 0.621711 0.404341 H\n0.658910 0.121711 0.095659 H\n0.524811 0.432835 0.621999 H\n0.475189 0.932835 0.878001 H\n0.475189 0.567165 0.378001 H\n0.524811 0.067165 0.121999 H\n0.688877 0.448248 0.647022 H\n0.311123 0.948248 0.852978 H\n0.311123 0.551752 0.352978 H\n0.688877 0.051752 0.147022 H\n0.514460 0.348499 0.770319 H\n0.485540 0.848499 0.729681 H\n0.485540 0.651501 0.229681 H\n0.514460 0.151501 0.270319 H\n0.605952 0.430353 0.746533 H\n0.394048 0.930353 0.753467 H\n0.394048 0.569647 0.253467 H\n0.605952 0.069647 0.246533 H\n0.440751 0.416537 0.725020 H\n0.559249 0.916537 0.774980 H\n0.559249 0.583463 0.274980 H\n0.440751 0.083463 0.225020 H\n0.768170 0.266604 0.735678 H\n0.231830 0.766604 0.764322 H\n0.231830 0.733396 0.264322 H\n0.768170 0.233396 0.235678 H\n0.826547 0.290139 0.672196 H\n0.173453 0.790139 0.827804 H\n0.173453 0.709861 0.327804 H\n0.826547 0.209861 0.172196 H\n0.802576 0.367530 0.718670 H\n0.197424 0.867530 0.781330 H\n0.197424 0.632470 0.281330 H\n0.802576 0.132470 0.218670 H\n0.779830 0.670653 0.066822 H\n0.220170 0.170653 0.433178 H\n0.220170 0.329347 0.933178 H\n0.779830 0.829347 0.566822 H\n0.704950 0.745457 0.105674 H\n0.295050 0.245457 0.394326 H\n0.295050 0.254543 0.894326 H\n0.704950 0.754543 0.605674 H\n0.662333 0.736198 0.037952 H\n0.337667 0.236198 0.462048 H\n0.337667 0.263802 0.962048 H\n0.662333 0.763802 0.537952 H\n0.837715 0.945489 0.043749 H\n0.162285 0.445489 0.456251 H\n0.162285 0.054511 0.956251 H\n0.837715 0.554511 0.543749 H\n0.694726 0.889598 0.024808 H\n0.305274 0.389598 0.475192 H\n0.305274 0.110402 0.975192 H\n0.694726 0.610402 0.524808 H\n0.736402 0.902384 0.092531 H\n0.263598 0.402384 0.407469 H\n0.263598 0.097616 0.907469 H\n0.736402 0.597616 0.592531 H\n0.949996 0.736543 0.971973 H\n0.050004 0.236543 0.528027 H\n0.050004 0.263457 0.028027 H\n0.949996 0.763457 0.471973 H\n0.797030 0.786026 0.959281 H\n0.202970 0.286026 0.540719 H\n0.202970 0.213974 0.040719 H\n0.797030 0.713974 0.459281 H\n0.948576 0.840814 0.964942 H\n0.051424 0.340814 0.535058 H\n0.051424 0.159186 0.035058 H\n0.948576 0.659186 0.464942 H\n0.289530 0.654265 0.152426 H\n0.710470 0.154265 0.347574 H\n0.710470 0.345735 0.847574 H\n0.289530 0.845735 0.652426 H\n0.249223 0.564607 0.117983 H\n0.750777 0.064607 0.382017 H\n0.750777 0.435393 0.882017 H\n0.249223 0.935393 0.617983 H\n0.318733 0.646884 0.084129 H\n0.681267 0.146884 0.415871 H\n0.681267 0.353116 0.915871 H\n0.318733 0.853116 0.584129 H\n0.950955 0.624377 0.024350 H\n0.049045 0.124377 0.475650 H\n0.049045 0.375623 0.975650 H\n0.950955 0.875623 0.524350 H\n0.122220 0.630212 0.010017 H\n0.877780 0.130212 0.489983 H\n0.877780 0.369788 0.989983 H\n0.122220 0.869788 0.510017 H\n0.060298 0.548430 0.046289 H\n0.939702 0.048430 0.453711 H\n0.939702 0.451570 0.953711 H\n0.060298 0.951570 0.546289 H\n0.883361 0.620305 0.144810 H\n0.116639 0.120305 0.355190 H\n0.116639 0.379695 0.855190 H\n0.883361 0.879695 0.644810 H\n0.005034 0.544452 0.140965 H\n0.994966 0.044452 0.359035 H\n0.994966 0.455548 0.859035 H\n0.005034 0.955548 0.640965 H\n0.022070 0.621640 0.188388 H\n0.977930 0.121640 0.311612 H\n0.977930 0.378360 0.811612 H\n0.022070 0.878360 0.688388 H\n0.488857 0.210574 0.653734 Ir\n0.511143 0.710574 0.846266 Ir\n0.511143 0.789426 0.346266 Ir\n0.488857 0.289426 0.153734 Ir\n0.069323 0.802203 0.095750 Ir\n0.930677 0.302203 0.404250 Ir\n0.930677 0.197797 0.904250 Ir\n0.069323 0.697797 0.595750 Ir\n0.630185 0.126785 0.683783 C\n0.369815 0.626785 0.816217 C\n0.369815 0.873215 0.316217 C\n0.630185 0.373215 0.183783 C\n0.746134 0.133618 0.650599 C\n0.253866 0.633618 0.849401 C\n0.253866 0.866382 0.349401 C\n0.746134 0.366382 0.150599 C\n0.248434 0.819946 0.050744 C\n0.751566 0.319946 0.449256 C\n0.751566 0.180054 0.949256 C\n0.248434 0.680054 0.550744 C\n0.355420 0.812674 0.089842 C\n0.644580 0.312674 0.410158 C\n0.644580 0.187326 0.910158 C\n0.355420 0.687326 0.589842 C\n0.314046 0.187175 0.769092 C\n0.685954 0.687175 0.730908 C\n0.685954 0.812825 0.230908 C\n0.314046 0.312825 0.269092 C\n0.159139 0.156435 0.677143 C\n0.840861 0.656435 0.822857 C\n0.840861 0.843565 0.322857 C\n0.159139 0.343565 0.177143 C\n0.205412 0.311840 0.705863 C\n0.794588 0.811840 0.794137 C\n0.794588 0.688160 0.294137 C\n0.205412 0.188160 0.205863 C\n0.619084 0.404109 0.631572 C\n0.380916 0.904109 0.868428 C\n0.380916 0.595891 0.368428 C\n0.619084 0.095891 0.131572 C\n0.532041 0.385587 0.735897 C\n0.467959 0.885587 0.764103 C\n0.467959 0.614413 0.264103 C\n0.532041 0.114413 0.235897 C\n0.764295 0.310850 0.704275 C\n0.235705 0.810851 0.795725 C\n0.235705 0.689149 0.295725 C\n0.764295 0.189149 0.204275 C\n0.743411 0.731513 0.066836 C\n0.256589 0.231513 0.433164 C\n0.256589 0.268487 0.933164 C\n0.743411 0.768487 0.566836 C\n0.776723 0.894225 0.053284 C\n0.223277 0.394225 0.446716 C\n0.223277 0.105775 0.946716 C\n0.776723 0.605775 0.553284 C\n0.893256 0.790089 0.979703 C\n0.106744 0.290089 0.520297 C\n0.106744 0.209911 0.020297 C\n0.893256 0.709911 0.479703 C\n0.251816 0.629159 0.115465 C\n0.748184 0.129159 0.384535 C\n0.748184 0.370841 0.884535 C\n0.251816 0.870841 0.615465 C\n0.050610 0.612058 0.039547 C\n0.949390 0.112058 0.460453 C\n0.949390 0.387942 0.960453 C\n0.050610 0.887942 0.539547 C\n0.989201 0.607582 0.148275 C\n0.010799 0.107582 0.351725 C\n0.010799 0.392418 0.851725 C\n0.989201 0.892418 0.648275 C\n0.283852 0.089197 0.554377 Cl\n0.716148 0.589197 0.945623 Cl\n0.716148 0.910803 0.445623 Cl\n0.283852 0.410803 0.054377 Cl\n0.973828 0.012338 0.139257 Cl\n0.026172 0.512338 0.360743 Cl\n0.026172 0.987662 0.860743 Cl\n0.973828 0.487662 0.639257 Cl\n",
"nsites": 304,
"nelements": 6,
"elements": [
"B",
"P",
"H",
"Ir",
"C",
"Cl"
],
"chemical_system": "B-C-Cl-H-Ir-P",
"density": 1.485688866768228,
"density_atomic": 0.06933784193959255,
"volume": 4384.330280495984,
"volume_molar": 8.685215160354307,
"formula_full": "B64 P16 H144 Ir8 C64 Cl8",
"formula_reduced": "B8P2H18IrC8Cl",
"formula_anonymous": "ABC2D8E8F18",
"energy": -1625.61263646,
"energy_per_atom": -5.347409988355263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1620.70063646,
"band_gap": 0.2966,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9809745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 14
},
{
"id": "mp-1195112",
"created_at": "2022-09-04T14:40:36.204378Z",
"structure_string": "Ba22 B52 P4 H12 O116\n1.0\n6.991597 0.000000 0.000500\n0.000000 13.818181 0.000000\n0.020179 0.000000 25.994469\nBa B P H O\n22 52 4 12 116\ndirect\n0.157175 0.324324 0.803654 Ba\n0.842825 0.824324 0.696346 Ba\n0.842825 0.675676 0.196346 Ba\n0.157175 0.175676 0.303654 Ba\n0.863873 0.326894 0.652742 Ba\n0.136127 0.826894 0.847258 Ba\n0.136127 0.673106 0.347258 Ba\n0.863873 0.173106 0.152742 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.000000 Ba\n0.810421 0.521977 0.915558 Ba\n0.189579 0.021977 0.584442 Ba\n0.189579 0.478023 0.084442 Ba\n0.810421 0.978023 0.415558 Ba\n0.480180 0.562458 0.725696 Ba\n0.519820 0.062458 0.774304 Ba\n0.519820 0.437542 0.274304 Ba\n0.480180 0.937542 0.225696 Ba\n0.674486 0.214600 0.908701 Ba\n0.325514 0.714600 0.591299 Ba\n0.325514 0.785400 0.091299 Ba\n0.674486 0.285400 0.408701 Ba\n0.013141 0.575529 0.739760 B\n0.986859 0.075529 0.760240 B\n0.986859 0.424471 0.260240 B\n0.013141 0.924471 0.239760 B\n0.809829 0.658920 0.805873 B\n0.190171 0.158920 0.694127 B\n0.190171 0.341080 0.194127 B\n0.809829 0.841080 0.305873 B\n0.014916 0.073436 0.859455 B\n0.985084 0.573436 0.640545 B\n0.985084 0.926564 0.140545 B\n0.014916 0.426564 0.359455 B\n0.302044 0.477007 0.607702 B\n0.697956 0.977007 0.892298 B\n0.697956 0.522993 0.392298 B\n0.302044 0.022993 0.107702 B\n0.480526 0.658457 0.851032 B\n0.519474 0.158457 0.648968 B\n0.519474 0.341543 0.148968 B\n0.480526 0.841543 0.351032 B\n0.665887 0.533102 0.599010 B\n0.334113 0.033102 0.900990 B\n0.334113 0.466898 0.400990 B\n0.665887 0.966898 0.099010 B\n0.519119 0.395019 0.547110 B\n0.480881 0.895019 0.952890 B\n0.480881 0.604981 0.452890 B\n0.519119 0.104981 0.047110 B\n0.329850 0.311800 0.659898 B\n0.670150 0.811800 0.840102 B\n0.670150 0.688200 0.340102 B\n0.329850 0.188200 0.159898 B\n0.341245 0.522001 0.900619 B\n0.658755 0.022001 0.599381 B\n0.658755 0.477999 0.099381 B\n0.341245 0.977999 0.400619 B\n0.145050 0.587464 0.827651 B\n0.854950 0.087464 0.672349 B\n0.854950 0.412536 0.172349 B\n0.145050 0.912536 0.327651 B\n0.153756 0.194404 0.920671 B\n0.846244 0.694404 0.579329 B\n0.846244 0.805596 0.079329 B\n0.153756 0.305596 0.420671 B\n0.265231 0.367264 0.943396 B\n0.734769 0.867264 0.556604 B\n0.734769 0.632736 0.056604 B\n0.265231 0.132736 0.443396 B\n0.997211 0.297170 0.996425 B\n0.002789 0.797170 0.503575 B\n0.002789 0.702830 0.003575 B\n0.997211 0.202830 0.496425 B\n0.662361 0.343258 0.798396 P\n0.337639 0.843258 0.701604 P\n0.337639 0.656742 0.201604 P\n0.662361 0.156742 0.298396 P\n0.883710 0.777335 0.946337 H\n0.116290 0.277335 0.553663 H\n0.116290 0.222665 0.053663 H\n0.883710 0.722665 0.446337 H\n0.720749 0.333951 0.014932 H\n0.279251 0.833951 0.485068 H\n0.279251 0.666049 0.985068 H\n0.720749 0.166049 0.514932 H\n0.418704 0.205832 0.004213 H\n0.581296 0.705832 0.495787 H\n0.581296 0.794168 0.995787 H\n0.418704 0.294168 0.504213 H\n0.476525 0.262666 0.635984 O\n0.523475 0.762666 0.864016 O\n0.523475 0.737334 0.364016 O\n0.476525 0.237334 0.135984 O\n0.079091 0.563851 0.690950 O\n0.920909 0.063851 0.809050 O\n0.920909 0.436149 0.309050 O\n0.079091 0.936149 0.190950 O\n0.213761 0.266680 0.696231 O\n0.786239 0.766680 0.803769 O\n0.786239 0.733320 0.303769 O\n0.213761 0.233320 0.196231 O\n0.853674 0.630221 0.751414 O\n0.146326 0.130221 0.748586 O\n0.146326 0.369779 0.248586 O\n0.853674 0.869779 0.251414 O\n0.968044 0.636879 0.840982 O\n0.031956 0.136879 0.659018 O\n0.031956 0.363121 0.159018 O\n0.968044 0.863121 0.340982 O\n0.049252 0.176800 0.872541 O\n0.950748 0.676800 0.627459 O\n0.950748 0.823200 0.127459 O\n0.049252 0.323200 0.372541 O\n0.636536 0.612836 0.823287 O\n0.363464 0.112836 0.676713 O\n0.363464 0.387164 0.176713 O\n0.636536 0.887164 0.323287 O\n0.458234 0.601635 0.901121 O\n0.541766 0.101635 0.598879 O\n0.541766 0.398365 0.098879 O\n0.458234 0.898365 0.401121 O\n0.183916 0.512449 0.869243 O\n0.816084 0.012449 0.630757 O\n0.816084 0.487551 0.130757 O\n0.183916 0.987551 0.369243 O\n0.334574 0.422902 0.558152 O\n0.665426 0.922902 0.941848 O\n0.665426 0.577098 0.441848 O\n0.334574 0.077098 0.058152 O\n0.800069 0.520920 0.641929 O\n0.199931 0.020920 0.858071 O\n0.199931 0.479080 0.358071 O\n0.800069 0.979080 0.141929 O\n0.533133 0.040651 0.881340 O\n0.466867 0.540651 0.618660 O\n0.466867 0.959349 0.118660 O\n0.533133 0.459349 0.381340 O\n0.717780 0.615186 0.566091 O\n0.282220 0.115186 0.933909 O\n0.282220 0.384814 0.433909 O\n0.717780 0.884814 0.066091 O\n0.546274 0.184469 0.014456 O\n0.453726 0.684469 0.485544 O\n0.453726 0.815531 0.985544 O\n0.546274 0.315531 0.514456 O\n0.277936 0.405136 0.649949 O\n0.722064 0.905136 0.850051 O\n0.722064 0.594864 0.350051 O\n0.277936 0.094864 0.149949 O\n0.123344 0.532161 0.600877 O\n0.876656 0.032161 0.899123 O\n0.876656 0.467839 0.399123 O\n0.123344 0.967839 0.100877 O\n0.773242 0.373194 0.848875 O\n0.226758 0.873194 0.651125 O\n0.226758 0.626806 0.151125 O\n0.773242 0.126806 0.348875 O\n0.274654 0.287948 0.912032 O\n0.725346 0.787948 0.587968 O\n0.725346 0.712052 0.087968 O\n0.274654 0.212052 0.412032 O\n0.302125 0.655961 0.822828 O\n0.697875 0.155961 0.677172 O\n0.697875 0.344039 0.177172 O\n0.302125 0.844039 0.322828 O\n0.679761 0.059788 0.065421 O\n0.320239 0.559788 0.434579 O\n0.320239 0.940212 0.934579 O\n0.679761 0.440212 0.565421 O\n0.124297 0.534090 0.778229 O\n0.875703 0.034090 0.721771 O\n0.875703 0.465910 0.221771 O\n0.124297 0.965910 0.278229 O\n0.387192 0.446846 0.934075 O\n0.612808 0.946846 0.565925 O\n0.612808 0.553154 0.065925 O\n0.387192 0.053154 0.434075 O\n0.571901 0.241418 0.808728 O\n0.428099 0.741418 0.691272 O\n0.428099 0.758582 0.191272 O\n0.571901 0.258582 0.308728 O\n0.810187 0.341753 0.753643 O\n0.189813 0.841753 0.746357 O\n0.189813 0.658247 0.246357 O\n0.810187 0.158247 0.253643 O\n0.494473 0.412193 0.786326 O\n0.505527 0.912193 0.713674 O\n0.505527 0.587807 0.213674 O\n0.494473 0.087807 0.286326 O\n0.019029 0.212375 0.963862 O\n0.980971 0.712375 0.536138 O\n0.980971 0.787625 0.036138 O\n0.019029 0.287625 0.463862 O\n0.146822 0.373811 0.984953 O\n0.853178 0.873811 0.515047 O\n0.853178 0.626189 0.015047 O\n0.146822 0.126189 0.484953 O\n0.987265 0.730158 0.948358 O\n0.012735 0.230158 0.551642 O\n0.012735 0.269842 0.051642 O\n0.987265 0.769842 0.448358 O\n0.811746 0.349300 0.987869 O\n0.188254 0.849300 0.512131 O\n0.188254 0.650700 0.012131 O\n0.811746 0.150700 0.487869 O\n",
"nsites": 206,
"nelements": 5,
"elements": [
"Ba",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Ba-H-O-P",
"density": 3.686448016370536,
"density_atomic": 0.08202741580209702,
"volume": 2511.355477746669,
"volume_molar": 7.341619507469654,
"formula_full": "Ba22 B52 P4 H12 O116",
"formula_reduced": "Ba11B26P2(H3O29)2",
"formula_anonymous": "A2B6C11D26E58",
"energy": -1628.58433923,
"energy_per_atom": -7.905749219563107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1548.89233923,
"band_gap": 4.487,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.793000Z",
"spacegroup": 14
},
{
"id": "mp-1199742",
"created_at": "2022-09-04T14:46:35.799138Z",
"structure_string": "La8 Mo64 O112\n1.0\n9.445116 -0.000000 0.000000\n-0.000000 12.490655 0.000000\n0.000000 0.000000 21.671227\nLa Mo O\n8 64 112\ndirect\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 -0.000000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 -0.000000 La\n0.500000 0.417519 0.750000 La\n0.000000 0.082481 0.250000 La\n0.500000 0.582481 0.250000 La\n0.000000 0.917519 0.750000 La\n0.639290 0.251429 0.584745 Mo\n0.860710 0.248571 0.084745 Mo\n0.139290 0.248571 0.415255 Mo\n0.360710 0.251429 0.915255 Mo\n0.360710 0.748571 0.415255 Mo\n0.139290 0.751429 0.915255 Mo\n0.860710 0.751429 0.584745 Mo\n0.639290 0.748571 0.084745 Mo\n0.645587 0.371420 0.954927 Mo\n0.854413 0.128580 0.454927 Mo\n0.145587 0.128580 0.045073 Mo\n0.354413 0.371420 0.545073 Mo\n0.354413 0.628580 0.045073 Mo\n0.145587 0.871420 0.545073 Mo\n0.854413 0.871420 0.954927 Mo\n0.645587 0.628580 0.454927 Mo\n0.138722 0.872760 0.040356 Mo\n0.361278 0.627240 0.540356 Mo\n0.638722 0.627240 0.959644 Mo\n0.861278 0.872760 0.459644 Mo\n0.861278 0.127240 0.959644 Mo\n0.638722 0.372760 0.459644 Mo\n0.361278 0.372760 0.040356 Mo\n0.138722 0.127240 0.540356 Mo\n0.636515 0.512453 0.588743 Mo\n0.863485 0.987547 0.088743 Mo\n0.136515 0.987547 0.411257 Mo\n0.363485 0.512453 0.911257 Mo\n0.363485 0.487547 0.411257 Mo\n0.136515 0.012453 0.911257 Mo\n0.863485 0.012453 0.588743 Mo\n0.636515 0.487547 0.088743 Mo\n0.644705 0.133269 0.711576 Mo\n0.855295 0.366731 0.211576 Mo\n0.144705 0.366731 0.288424 Mo\n0.355295 0.133269 0.788424 Mo\n0.355295 0.866731 0.288424 Mo\n0.144705 0.633269 0.788424 Mo\n0.855295 0.633269 0.711576 Mo\n0.644705 0.866731 0.211576 Mo\n0.865220 0.512161 0.839221 Mo\n0.634780 0.987839 0.339221 Mo\n0.365220 0.987839 0.160779 Mo\n0.134780 0.512161 0.660779 Mo\n0.134780 0.487839 0.160779 Mo\n0.365220 0.012161 0.660779 Mo\n0.634780 0.012161 0.839221 Mo\n0.865220 0.487839 0.339221 Mo\n0.139508 0.383584 0.796526 Mo\n0.360492 0.116416 0.296526 Mo\n0.639508 0.116416 0.203474 Mo\n0.860492 0.383584 0.703474 Mo\n0.860492 0.616416 0.203474 Mo\n0.639508 0.883584 0.703474 Mo\n0.360492 0.883584 0.796526 Mo\n0.139508 0.616416 0.296526 Mo\n0.131947 0.252751 0.667416 Mo\n0.368053 0.247249 0.167415 Mo\n0.631947 0.247249 0.332585 Mo\n0.868053 0.252751 0.832584 Mo\n0.868053 0.747249 0.332585 Mo\n0.631947 0.752751 0.832584 Mo\n0.368053 0.752751 0.667416 Mo\n0.131947 0.747249 0.167415 Mo\n0.254513 0.743497 0.335717 O\n0.245487 0.756503 0.835717 O\n0.754513 0.756503 0.664283 O\n0.745487 0.743497 0.164283 O\n0.745487 0.256503 0.664283 O\n0.754513 0.243497 0.164283 O\n0.245487 0.243497 0.335717 O\n0.254513 0.256503 0.835717 O\n0.530571 0.123571 0.631625 O\n0.969429 0.376429 0.131625 O\n0.030571 0.376429 0.368375 O\n0.469429 0.123571 0.868375 O\n0.469429 0.876429 0.368375 O\n0.030571 0.623571 0.868375 O\n0.969429 0.623571 0.631625 O\n0.530571 0.876429 0.131625 O\n0.774307 0.623738 0.537232 O\n0.725693 0.876262 0.037232 O\n0.274307 0.876262 0.462768 O\n0.225693 0.623738 0.962768 O\n0.225693 0.376262 0.462768 O\n0.274307 0.123738 0.962768 O\n0.725693 0.123738 0.537232 O\n0.774307 0.376262 0.037232 O\n0.249115 0.256213 0.085077 O\n0.250885 0.243787 0.585077 O\n0.749115 0.243787 0.914923 O\n0.750885 0.256213 0.414923 O\n0.750885 0.743787 0.914923 O\n0.749115 0.756213 0.414923 O\n0.250885 0.756213 0.085077 O\n0.249115 0.743787 0.585077 O\n0.012236 0.233463 0.492075 O\n0.487764 0.266537 0.992075 O\n0.512236 0.266537 0.507925 O\n-0.012236 0.233463 0.007925 O\n-0.012236 0.766537 0.507925 O\n0.512236 0.733463 0.007925 O\n0.487764 0.733463 0.492075 O\n0.012236 0.766537 0.992075 O\n0.012847 0.878616 0.881145 O\n0.487153 0.621384 0.381145 O\n0.512847 0.621384 0.118855 O\n-0.012847 0.878616 0.618855 O\n-0.012847 0.121384 0.118855 O\n0.512847 0.378616 0.618855 O\n0.487153 0.378616 0.881145 O\n0.012847 0.121384 0.381145 O\n0.247822 0.385601 0.957601 O\n0.252178 0.114399 0.457601 O\n0.747822 0.114399 0.042399 O\n0.752178 0.385601 0.542399 O\n0.752178 0.614399 0.042399 O\n0.747822 0.885601 0.542399 O\n0.252178 0.885601 0.957601 O\n0.247822 0.614399 0.457601 O\n0.523164 0.625543 0.883991 O\n0.976836 0.874457 0.383991 O\n0.023164 0.874457 0.116009 O\n0.476836 0.625543 0.616009 O\n0.476836 0.374457 0.116009 O\n0.023164 0.125543 0.616009 O\n0.976836 0.125543 0.883991 O\n0.523164 0.374457 0.383991 O\n0.220718 0.507248 0.569336 O\n0.279282 -0.007248 0.069336 O\n0.720718 -0.007248 0.430664 O\n0.779282 0.507248 0.930664 O\n0.779282 0.492752 0.430664 O\n0.720718 0.007248 0.930664 O\n0.279282 0.007248 0.569336 O\n0.220718 0.492752 0.069336 O\n0.223558 0.988280 0.321964 O\n0.276442 0.511720 0.821964 O\n0.723558 0.511720 0.678036 O\n0.776442 0.988280 0.178036 O\n0.776442 0.011720 0.678036 O\n0.723558 0.488280 0.178036 O\n0.276442 0.488280 0.321964 O\n0.223558 0.011720 0.821964 O\n0.500000 0.763345 0.250000 O\n0.000000 0.736655 0.750000 O\n0.500000 0.236655 0.750000 O\n0.000000 0.263345 0.250000 O\n0.752426 0.870673 0.289561 O\n0.747574 0.629327 0.789561 O\n0.252426 0.629327 0.710439 O\n0.247574 0.870673 0.210439 O\n0.247574 0.129327 0.710439 O\n0.252426 0.370673 0.210439 O\n0.747574 0.370673 0.289561 O\n0.752426 0.129327 0.789561 O\n0.009187 0.384653 0.629976 O\n0.490813 0.115347 0.129976 O\n0.509187 0.115347 0.370024 O\n-0.009187 0.384653 0.870024 O\n-0.009187 0.615347 0.370024 O\n0.509187 0.884653 0.870024 O\n0.490813 0.884653 0.629976 O\n0.009187 0.615347 0.129976 O\n0.745713 0.386608 0.790345 O\n0.754287 0.113392 0.290345 O\n0.245713 0.113392 0.209655 O\n0.254287 0.386608 0.709655 O\n0.254287 0.613392 0.209655 O\n0.245713 0.886608 0.709655 O\n0.754287 0.886608 0.790345 O\n0.745713 0.613392 0.290345 O\n0.500000 0.774640 0.750000 O\n0.000000 0.725360 0.250000 O\n0.500000 0.225360 0.250000 O\n0.000000 0.274640 0.750000 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 5.873565024958805,
"density_atomic": 0.07196839421200392,
"volume": 2556.6778585885113,
"volume_molar": 8.367757577388797,
"formula_full": "La8 Mo64 O112",
"formula_reduced": "La(Mo4O7)2",
"formula_anonymous": "AB8C14",
"energy": -1630.97895409,
"energy_per_atom": -8.864016054836956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1349.10695409,
"band_gap": 0.5095000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.581000Z",
"spacegroup": 60
},
{
"id": "mp-722571",
"created_at": "2022-09-04T14:39:11.150209Z",
"structure_string": "Re20 H20 C80 O80\n1.0\n-9.367731 0.000000 0.000000\n-1.416130 -18.564458 0.000000\n-0.622999 -4.323712 19.047432\nRe H C O\n20 20 80 80\ndirect\n0.532690 0.131524 0.166265 Re\n0.467310 0.868476 0.833735 Re\n0.580790 0.109779 0.347846 Re\n0.419210 0.890221 0.652154 Re\n0.471045 0.277823 0.376667 Re\n0.528955 0.722177 0.623333 Re\n0.578629 0.391217 0.229816 Re\n0.421371 0.608783 0.770184 Re\n0.463337 0.321574 0.100348 Re\n0.536663 0.678426 0.899652 Re\n0.975294 0.636712 0.164478 Re\n0.024706 0.363288 0.835522 Re\n0.048435 0.603683 0.344945 Re\n0.951565 0.396317 0.655055 Re\n0.018553 0.774900 0.375900 Re\n0.981447 0.225100 0.624100 Re\n0.134420 0.879571 0.225018 Re\n0.865580 0.120429 0.774982 Re\n0.945749 0.828411 0.103154 Re\n0.054251 0.171589 0.896846 Re\n0.574129 0.151677 0.251922 H\n0.425871 0.848323 0.748078 H\n0.496810 0.204757 0.326386 H\n0.503190 0.795243 0.673614 H\n0.550122 0.301213 0.287978 H\n0.449878 0.698787 0.712022 H\n0.472337 0.330001 0.192559 H\n0.527663 0.669999 0.807441 H\n0.525331 0.232978 0.160170 H\n0.474669 0.767022 0.839830 H\n0.002602 0.652918 0.253474 H\n0.997398 0.347082 0.746526 H\n0.082631 0.702568 0.329295 H\n0.917369 0.297432 0.670705 H\n0.043435 0.803280 0.280641 H\n0.956565 0.196720 0.719359 H\n0.972701 0.851119 0.189386 H\n0.027299 0.148881 0.810614 H\n0.996526 0.736636 0.160628 H\n0.003474 0.263364 0.839372 H\n0.324874 0.120690 0.190894 C\n0.675126 0.879310 0.809106 C\n0.569717 0.025622 0.188960 C\n0.430283 0.974378 0.811040 C\n0.495892 0.124536 0.070534 C\n0.504108 0.875464 0.929466 C\n0.740444 0.145669 0.144204 C\n0.259556 0.854331 0.855796 C\n0.373972 0.088964 0.364039 C\n0.626028 0.911036 0.635961 C\n0.612723 0.087201 0.447998 C\n0.387277 0.912799 0.552002 C\n0.635991 0.007142 0.348403 C\n0.364009 0.992859 0.651597 C\n0.786095 0.133356 0.331765 C\n0.213905 0.866644 0.668235 C\n0.276272 0.273928 0.338888 C\n0.723728 0.726072 0.661112 C\n0.409819 0.368913 0.405694 C\n0.590181 0.631087 0.594306 C\n0.409457 0.220995 0.466941 C\n0.590543 0.779005 0.533059 C\n0.670355 0.279857 0.410292 C\n0.329645 0.720143 0.589708 C\n0.386924 0.443565 0.232885 C\n0.613076 0.556435 0.767115 C\n0.635022 0.470038 0.152554 C\n0.364978 0.529962 0.847446 C\n0.652692 0.442154 0.296141 C\n0.347308 0.557846 0.703859 C\n0.765262 0.330439 0.227656 C\n0.234738 0.669561 0.772344 C\n0.262307 0.303345 0.134348 C\n0.737693 0.696655 0.865652 C\n0.424995 0.297638 0.011036 C\n0.575005 0.702362 0.988964 C\n0.400850 0.424213 0.063733 C\n0.599150 0.575787 0.936267 C\n0.665274 0.335284 0.066640 C\n0.334726 0.664716 0.933360 C\n0.766565 0.642317 0.191381 C\n0.233435 0.357683 0.808619 C\n0.975157 0.530234 0.181845 C\n0.024843 0.469766 0.818155 C\n0.930693 0.638618 0.067923 C\n0.069307 0.361382 0.932077 C\n0.185357 0.632126 0.140481 C\n0.814643 0.367874 0.859519 C\n0.839385 0.609709 0.371881 C\n0.160615 0.390291 0.628119 C\n0.098698 0.574695 0.443070 C\n0.901302 0.425305 0.556930 C\n0.040674 0.500105 0.342829 C\n0.959326 0.499895 0.657171 C\n0.257646 0.599331 0.320145 C\n0.742354 0.400669 0.679855 C\n0.816194 0.786689 0.341675 C\n0.183806 0.213311 0.658325 C\n0.997920 0.867762 0.406642 C\n0.002080 0.132238 0.593358 C\n0.953916 0.722865 0.468045 C\n0.046084 0.277135 0.531955 C\n0.224101 0.758179 0.403299 C\n0.775899 0.241821 0.596701 C\n0.990083 0.960629 0.237593 C\n0.009917 0.039371 0.762407 C\n0.215957 0.944782 0.143993 C\n0.784043 0.055218 0.856007 C\n0.263001 0.911064 0.287024 C\n0.736999 0.088936 0.712976 C\n0.276729 0.796576 0.214427 C\n0.723271 0.203424 0.785573 C\n0.744366 0.822752 0.141595 C\n0.255634 0.177248 0.858405 C\n0.877894 0.812265 0.015293 C\n0.122106 0.187735 0.984707 C\n0.908138 0.933937 0.071427 C\n0.091862 0.066063 0.928573 C\n0.142799 0.824019 0.061204 C\n0.857201 0.175981 0.938796 C\n0.205480 0.112150 0.205188 O\n0.794520 0.887850 0.794812 O\n0.592602 0.961769 0.198836 O\n0.407398 0.038231 0.801164 O\n0.473681 0.115882 0.014797 O\n0.526319 0.884118 0.985203 O\n0.859757 0.154591 0.130796 O\n0.140243 0.845409 0.869204 O\n0.254347 0.079196 0.375555 O\n0.745653 0.920804 0.624445 O\n0.632691 0.071665 0.508273 O\n0.367309 0.928335 0.491727 O\n0.668273 0.944924 0.351874 O\n0.331727 0.055076 0.648126 O\n0.906444 0.143531 0.325163 O\n0.093556 0.856469 0.674837 O\n0.163951 0.269728 0.318091 O\n0.836049 0.730272 0.681909 O\n0.371808 0.423039 0.423450 O\n0.628192 0.576961 0.576550 O\n0.369349 0.188427 0.521160 O\n0.630651 0.811573 0.478840 O\n0.787291 0.280631 0.427466 O\n0.212709 0.719369 0.572534 O\n0.274240 0.473741 0.232852 O\n0.725760 0.526259 0.767148 O\n0.671323 0.517545 0.107296 O\n0.328677 0.482455 0.892704 O\n0.695812 0.473041 0.335998 O\n0.304188 0.526959 0.664002 O\n0.870613 0.294003 0.228215 O\n0.129387 0.705997 0.771785 O\n0.145253 0.295264 0.152706 O\n0.854747 0.704736 0.847294 O\n0.403494 0.285973 0.956292 O\n0.596506 0.714027 0.043708 O\n0.357466 0.485558 0.044785 O\n0.642534 0.514442 0.955215 O\n0.780975 0.342395 0.044867 O\n0.219025 0.657605 0.955133 O\n0.647094 0.642390 0.208131 O\n0.352906 0.357610 0.791869 O\n0.973345 0.466543 0.188272 O\n0.026655 0.533457 0.811728 O\n0.904597 0.635787 0.010778 O\n0.095403 0.364213 0.989222 O\n0.305576 0.628875 0.125279 O\n0.694424 0.371125 0.874721 O\n0.721026 0.612863 0.390391 O\n0.278974 0.387137 0.609609 O\n0.132290 0.556024 0.501643 O\n0.867710 0.443976 0.498357 O\n0.038048 0.437448 0.344276 O\n0.961952 0.562552 0.655724 O\n0.379801 0.594871 0.309838 O\n0.620199 0.405129 0.690162 O\n0.701158 0.791761 0.320664 O\n0.298842 0.208239 0.679336 O\n0.988345 0.922779 0.426004 O\n0.011655 0.077221 0.573996 O\n0.909999 0.693014 0.522614 O\n0.090001 0.306986 0.477386 O\n0.343489 0.746298 0.418457 O\n0.656511 0.253702 0.581543 O\n0.909030 0.008490 0.244883 O\n0.090970 0.991510 0.755117 O\n0.264722 0.985494 0.096482 O\n0.735278 0.014506 0.903518 O\n0.338804 0.931311 0.323765 O\n0.661196 0.068689 0.676235 O\n0.358546 0.748251 0.209597 O\n0.641454 0.251749 0.790403 O\n0.626416 0.819468 0.160171 O\n0.373584 0.180532 0.839829 O\n0.839650 0.808053 0.960307 O\n0.160350 0.191947 0.039693 O\n0.881613 0.997606 0.056702 O\n0.118387 0.002394 0.943298 O\n0.253944 0.818128 0.034487 O\n0.746056 0.181872 0.965513 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Re",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Re",
"density": 3.00032212554307,
"density_atomic": 0.060377743540371905,
"volume": 3312.4788750389275,
"volume_molar": 9.974107025005436,
"formula_full": "Re20 H20 C80 O80",
"formula_reduced": "ReH(CO)4",
"formula_anonymous": "ABC4D4",
"energy": -1631.51601459,
"energy_per_atom": -8.15758007295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1576.55601459,
"band_gap": 2.9087,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.437000Z",
"spacegroup": 2
},
{
"id": "mp-1202578",
"created_at": "2022-09-04T14:47:21.793521Z",
"structure_string": "Nd32 Mo42 O112\n1.0\n0.100928 0.000000 -13.595450\n0.000000 -13.780607 0.000000\n-13.546198 0.000000 2.574508\nNd Mo O\n32 42 112\ndirect\n0.228658 0.621688 0.626821 Nd\n0.271342 0.121688 0.373179 Nd\n0.771342 0.378312 0.373179 Nd\n0.728658 0.878312 0.626821 Nd\n0.226873 0.802489 0.865910 Nd\n0.273127 0.302489 0.134090 Nd\n0.773127 0.197511 0.134090 Nd\n0.726873 0.697511 0.865910 Nd\n0.428792 0.811133 0.684691 Nd\n0.071208 0.311133 0.315309 Nd\n0.571208 0.188867 0.315309 Nd\n0.928792 0.688867 0.684691 Nd\n0.455214 0.611405 0.895737 Nd\n0.044786 0.111405 0.104263 Nd\n0.544786 0.388595 0.104263 Nd\n0.955214 0.888595 0.895737 Nd\n0.855813 0.663140 0.350128 Nd\n0.644187 0.163140 0.649872 Nd\n0.144187 0.336860 0.649872 Nd\n0.355813 0.836860 0.350128 Nd\n0.374593 0.586252 0.149913 Nd\n0.125407 0.086252 0.850087 Nd\n0.625407 0.413748 0.850087 Nd\n0.874593 0.913748 0.149913 Nd\n0.362857 0.330811 0.873810 Nd\n0.137143 0.830811 0.126190 Nd\n0.637143 0.669189 0.126190 Nd\n0.862857 0.169189 0.873810 Nd\n0.138868 0.629571 0.306718 Nd\n0.361132 0.129571 0.693282 Nd\n0.861132 0.370429 0.693282 Nd\n0.638868 0.870429 0.306718 Nd\n0.269342 0.418420 0.472406 Mo\n0.230658 0.918420 0.527594 Mo\n0.730658 0.581580 0.527594 Mo\n0.769342 0.081580 0.472406 Mo\n0.072026 0.776227 0.476727 Mo\n0.427974 0.276227 0.523273 Mo\n0.927974 0.223773 0.523273 Mo\n0.572026 0.723773 0.476727 Mo\n0.429820 0.440870 0.653094 Mo\n0.070180 0.940870 0.346906 Mo\n0.570180 0.559130 0.346906 Mo\n0.929820 0.059130 0.653094 Mo\n0.583041 0.600725 0.650378 Mo\n0.916959 0.100725 0.349622 Mo\n0.416959 0.399275 0.349622 Mo\n0.083041 0.899275 0.650378 Mo\n0.585145 0.428224 0.523902 Mo\n0.914855 0.928224 0.476098 Mo\n0.414855 0.571776 0.476098 Mo\n0.085145 0.071776 0.523902 Mo\n0.227698 0.496147 0.959349 Mo\n0.272302 0.996147 0.040651 Mo\n0.772302 0.503853 0.040651 Mo\n0.727698 0.003853 0.959349 Mo\n0.081895 0.512020 0.793884 Mo\n0.418105 0.012020 0.206116 Mo\n0.918105 0.487980 0.206116 Mo\n0.581895 0.987980 0.793884 Mo\n0.935193 0.654811 0.074700 Mo\n0.564807 0.154811 0.925300 Mo\n0.064807 0.345189 0.925300 Mo\n0.435193 0.845189 0.074700 Mo\n0.081832 0.643431 0.951428 Mo\n0.418168 0.143431 0.048572 Mo\n0.918168 0.356569 0.048572 Mo\n0.581832 0.856569 0.951428 Mo\n0.079650 0.489544 0.092525 Mo\n0.420350 0.989544 0.907475 Mo\n0.920350 0.510456 0.907475 Mo\n0.579650 0.010456 0.092525 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.732489 0.606720 0.671498 O\n0.767511 0.106720 0.328502 O\n0.267511 0.393280 0.328502 O\n0.232489 0.893280 0.671498 O\n0.274909 0.441606 0.619281 O\n0.225091 0.941606 0.380719 O\n0.725091 0.558394 0.380719 O\n0.774909 0.058394 0.619281 O\n0.242140 0.066750 0.544552 O\n0.257860 0.566750 0.455448 O\n0.757860 0.933250 0.455448 O\n0.742140 0.433250 0.544552 O\n0.225911 0.766979 0.514818 O\n0.274089 0.266979 0.485182 O\n0.774089 0.233021 0.485182 O\n0.725911 0.733021 0.514818 O\n0.889007 0.590512 0.537637 O\n0.610993 0.090512 0.462363 O\n0.110993 0.409488 0.462363 O\n0.389007 0.909488 0.537637 O\n0.079151 0.750775 0.626762 O\n0.420849 0.250775 0.373238 O\n0.920849 0.249225 0.373238 O\n0.579151 0.749225 0.626762 O\n0.928649 0.212068 0.668821 O\n0.571351 0.712068 0.331179 O\n0.071351 0.787932 0.331179 O\n0.428649 0.287932 0.668821 O\n0.076410 0.219298 0.536978 O\n0.423590 0.719298 0.463022 O\n0.923590 0.780702 0.463022 O\n0.576410 0.280702 0.536978 O\n0.943360 0.373814 0.553399 O\n0.556640 0.873814 0.446601 O\n0.056640 0.626186 0.446601 O\n0.443360 0.126186 0.553399 O\n0.923102 0.901180 0.630559 O\n0.576898 0.401180 0.369441 O\n0.076898 0.098820 0.369441 O\n0.423102 0.598820 0.630559 O\n0.092344 0.049655 0.677435 O\n0.407656 0.549655 0.322565 O\n0.907656 0.950345 0.322565 O\n0.592344 0.450345 0.677435 O\n0.953095 0.044597 0.805958 O\n0.546905 0.544597 0.194042 O\n0.046905 0.955403 0.194042 O\n0.453095 0.455403 0.805958 O\n0.079959 0.885797 0.793709 O\n0.420041 0.385797 0.206291 O\n0.920041 0.114203 0.206291 O\n0.579959 0.614203 0.793709 O\n0.235929 0.641931 0.970382 O\n0.264071 0.141931 0.029618 O\n0.764071 0.358069 0.029618 O\n0.735929 0.858069 0.970382 O\n0.219186 0.346704 0.958095 O\n0.280814 0.846704 0.041905 O\n0.780814 0.653296 0.041905 O\n0.719186 0.153296 0.958095 O\n0.264443 0.978611 0.888833 O\n0.235557 0.478611 0.111167 O\n0.735557 0.021389 0.111167 O\n0.764443 0.521389 0.888833 O\n0.231136 0.481993 0.813136 O\n0.268864 0.981993 0.186864 O\n0.768864 0.518007 0.186864 O\n0.731136 0.018007 0.813136 O\n0.888457 0.006243 0.996637 O\n0.611543 0.506243 0.003363 O\n0.111543 0.993757 0.003363 O\n0.388457 0.493757 0.996637 O\n0.081963 0.660736 0.803059 O\n0.418037 0.160736 0.196941 O\n0.918037 0.339264 0.196941 O\n0.581963 0.839264 0.803059 O\n0.049430 0.364754 0.771824 O\n0.450570 0.864754 0.228176 O\n0.950570 0.635246 0.228176 O\n0.549430 0.135246 0.771824 O\n0.924368 0.527667 0.755123 O\n0.575632 0.027667 0.244877 O\n0.075632 0.472333 0.244877 O\n0.424368 0.972333 0.755123 O\n0.090389 0.518216 0.637785 O\n0.409611 0.018216 0.362215 O\n0.909611 0.481784 0.362215 O\n0.590389 0.981784 0.637785 O\n0.924015 0.665912 0.916233 O\n0.575985 0.165912 0.083767 O\n0.075985 0.334088 0.083767 O\n0.424015 0.834088 0.916233 O\n0.904030 0.353494 0.889838 O\n0.595970 0.853494 0.110162 O\n0.095970 0.646506 0.110162 O\n0.404030 0.146506 0.889838 O\n0.044339 0.196070 0.927721 O\n0.455661 0.696070 0.072279 O\n0.955661 0.803930 0.072279 O\n0.544339 0.303930 0.927721 O\n0.094909 0.790378 0.958594 O\n0.405091 0.290378 0.041406 O\n0.905091 0.209622 0.041406 O\n0.594909 0.709622 0.958594 O\n0.747618 0.267094 0.751914 O\n0.752382 0.767094 0.248086 O\n0.252382 0.732906 0.248086 O\n0.247618 0.232906 0.751914 O\n0.824770 0.793229 0.760855 O\n0.675230 0.293229 0.239145 O\n0.175230 0.206771 0.239145 O\n0.324770 0.706771 0.760855 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 6.838567352032538,
"density_atomic": 0.07339166954082448,
"volume": 2534.347578733532,
"volume_molar": 8.205482717149737,
"formula_full": "Nd32 Mo42 O112",
"formula_reduced": "Nd16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1631.6214539200002,
"energy_per_atom": -8.772158354408603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.19345392,
"band_gap": 1.0632,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.883000Z",
"spacegroup": 14
},
{
"id": "mp-1196789",
"created_at": "2022-09-04T14:48:11.087353Z",
"structure_string": "Pr32 Mo42 O112\n1.0\n0.114446 0.000000 -13.753163\n0.000000 -13.781439 0.000000\n-13.565554 0.000000 2.545591\nPr Mo O\n32 42 112\ndirect\n0.229176 0.620012 0.630590 Pr\n0.270824 0.120012 0.369410 Pr\n0.770824 0.379988 0.369410 Pr\n0.729176 0.879988 0.630590 Pr\n0.227843 0.802278 0.867360 Pr\n0.272157 0.302278 0.132640 Pr\n0.772157 0.197722 0.132640 Pr\n0.727843 0.697722 0.867360 Pr\n0.430901 0.812113 0.683925 Pr\n0.069099 0.312113 0.316075 Pr\n0.569099 0.187887 0.316075 Pr\n0.930901 0.687887 0.683925 Pr\n0.453436 0.612489 0.893771 Pr\n0.046564 0.112489 0.106229 Pr\n0.546564 0.387511 0.106229 Pr\n0.953436 0.887511 0.893771 Pr\n0.854974 0.664985 0.350845 Pr\n0.645026 0.164985 0.649155 Pr\n0.145026 0.335015 0.649155 Pr\n0.354974 0.835015 0.350845 Pr\n0.372422 0.586589 0.148859 Pr\n0.127578 0.086589 0.851141 Pr\n0.627578 0.413411 0.851141 Pr\n0.872422 0.913411 0.148859 Pr\n0.363357 0.330678 0.873027 Pr\n0.136643 0.830678 0.126973 Pr\n0.636643 0.669322 0.126973 Pr\n0.863357 0.169322 0.873027 Pr\n0.140318 0.627695 0.309029 Pr\n0.359682 0.127695 0.690971 Pr\n0.859682 0.372305 0.690971 Pr\n0.640318 0.872305 0.309029 Pr\n0.270671 0.419662 0.473206 Mo\n0.229329 0.919662 0.526794 Mo\n0.729329 0.580338 0.526794 Mo\n0.770671 0.080338 0.473206 Mo\n0.426494 0.276374 0.519624 Mo\n0.073506 0.776374 0.480376 Mo\n0.573506 0.723626 0.480376 Mo\n0.926494 0.223626 0.519624 Mo\n0.430730 0.439343 0.652520 Mo\n0.069270 0.939343 0.347480 Mo\n0.569270 0.560657 0.347480 Mo\n0.930730 0.060657 0.652520 Mo\n0.415645 0.402397 0.348037 Mo\n0.084355 0.902397 0.651963 Mo\n0.584355 0.597603 0.651963 Mo\n0.915645 0.097603 0.348037 Mo\n0.416151 0.573089 0.478837 Mo\n0.083849 0.073089 0.521163 Mo\n0.583849 0.426911 0.521163 Mo\n0.916151 0.926911 0.478837 Mo\n0.227658 0.496808 0.954790 Mo\n0.272342 0.996808 0.045210 Mo\n0.772342 0.503192 0.045210 Mo\n0.727658 0.003192 0.954790 Mo\n0.078471 0.509489 0.791316 Mo\n0.421529 0.009489 0.208684 Mo\n0.921529 0.490511 0.208684 Mo\n0.578471 0.990511 0.791316 Mo\n0.065412 0.346003 0.925619 Mo\n0.434588 0.846003 0.074381 Mo\n0.934588 0.653997 0.074381 Mo\n0.565412 0.153997 0.925619 Mo\n0.081870 0.644820 0.952078 Mo\n0.418130 0.144820 0.047922 Mo\n0.918130 0.355180 0.047922 Mo\n0.581870 0.855180 0.952078 Mo\n0.920584 0.510619 0.909052 Mo\n0.579416 0.010619 0.090948 Mo\n0.079416 0.489381 0.090948 Mo\n0.420584 0.989381 0.909052 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 -0.000000 0.500000 Mo\n0.268298 0.397836 0.329220 O\n0.231702 0.897836 0.670780 O\n0.731702 0.602164 0.670780 O\n0.768298 0.102164 0.329220 O\n0.276890 0.440268 0.620534 O\n0.223110 0.940268 0.379466 O\n0.723110 0.559732 0.379466 O\n0.776890 0.059732 0.620534 O\n0.260801 0.568421 0.459311 O\n0.239199 0.068421 0.540689 O\n0.739199 0.431579 0.540689 O\n0.760801 0.931579 0.459311 O\n0.274491 0.268452 0.484969 O\n0.225509 0.768452 0.515031 O\n0.725509 0.731548 0.515031 O\n0.774491 0.231548 0.484969 O\n0.112403 0.414098 0.462220 O\n0.387597 0.914098 0.537780 O\n0.887597 0.585902 0.537780 O\n0.612403 0.085902 0.462220 O\n0.417548 0.253410 0.369130 O\n0.082452 0.753410 0.630870 O\n0.582452 0.746590 0.630870 O\n0.917548 0.246590 0.369130 O\n0.429127 0.286333 0.665083 O\n0.070873 0.786333 0.334917 O\n0.570873 0.713667 0.334917 O\n0.929127 0.213667 0.665083 O\n0.573620 0.278372 0.529982 O\n0.926380 0.778372 0.470018 O\n0.426380 0.721628 0.470018 O\n0.073620 0.221628 0.529982 O\n0.441174 0.124266 0.547716 O\n0.058826 0.624266 0.452284 O\n0.558826 0.875734 0.452284 O\n0.941174 0.375734 0.547716 O\n0.426100 0.597431 0.634070 O\n0.073900 0.097431 0.365930 O\n0.573900 0.402569 0.365930 O\n0.926100 0.902569 0.634070 O\n0.591316 0.446633 0.675159 O\n0.908684 0.946633 0.324841 O\n0.408684 0.553367 0.324841 O\n0.091316 0.053367 0.675159 O\n0.454328 0.452931 0.804647 O\n0.045672 0.952931 0.195353 O\n0.545672 0.547069 0.195353 O\n0.954328 0.047069 0.804647 O\n0.415361 0.393486 0.203398 O\n0.084639 0.893486 0.796602 O\n0.584639 0.606514 0.796602 O\n0.915361 0.106514 0.203398 O\n0.237027 0.641499 0.971851 O\n0.262973 0.141499 0.028149 O\n0.762973 0.358501 0.028149 O\n0.737027 0.858501 0.971851 O\n0.218211 0.345204 0.955345 O\n0.281789 0.845204 0.044655 O\n0.781789 0.654796 0.044655 O\n0.718211 0.154796 0.955345 O\n0.232314 0.478573 0.105713 O\n0.267686 0.978573 0.894287 O\n0.767686 0.521427 0.894287 O\n0.732314 0.021427 0.105713 O\n0.236245 0.485653 0.813894 O\n0.263755 0.985653 0.186106 O\n0.763755 0.514347 0.186106 O\n0.736245 0.014347 0.813894 O\n0.386634 0.495268 0.992703 O\n0.113366 0.995268 0.007297 O\n0.613366 0.504732 0.007297 O\n0.886634 0.004732 0.992703 O\n0.083550 0.661967 0.805555 O\n0.416450 0.161967 0.194445 O\n0.916450 0.338033 0.194445 O\n0.583550 0.838033 0.805555 O\n0.052572 0.359080 0.774706 O\n0.447428 0.859080 0.225294 O\n0.947428 0.640920 0.225294 O\n0.552572 0.140920 0.774706 O\n0.921225 0.527061 0.756313 O\n0.578775 0.027061 0.243687 O\n0.078775 0.472939 0.243687 O\n0.421225 0.972939 0.756313 O\n0.089695 0.517725 0.641101 O\n0.410305 0.017725 0.358899 O\n0.910305 0.482275 0.358899 O\n0.589695 0.982275 0.641101 O\n0.076495 0.334388 0.082082 O\n0.423505 0.834388 0.917918 O\n0.923505 0.665612 0.917918 O\n0.576495 0.165612 0.082082 O\n0.906119 0.352693 0.889512 O\n0.593881 0.852693 0.110488 O\n0.093881 0.647307 0.110488 O\n0.406119 0.147307 0.889512 O\n0.046673 0.196995 0.930913 O\n0.453327 0.696995 0.069087 O\n0.953327 0.803005 0.069087 O\n0.546673 0.303005 0.930913 O\n0.095653 0.791049 0.959403 O\n0.404347 0.291049 0.040597 O\n0.904347 0.208951 0.040597 O\n0.595653 0.708951 0.959403 O\n0.747838 0.269769 0.750550 O\n0.752162 0.769769 0.249450 O\n0.252162 0.730231 0.249450 O\n0.247838 0.230231 0.750550 O\n0.826805 0.792174 0.761286 O\n0.673195 0.292174 0.238714 O\n0.173195 0.207826 0.238714 O\n0.326805 0.707826 0.761286 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 6.682095175646507,
"density_atomic": 0.07245309538278498,
"volume": 2567.178103534746,
"volume_molar": 8.311778438428007,
"formula_full": "Pr32 Mo42 O112",
"formula_reduced": "Pr16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1631.79083585,
"energy_per_atom": -8.773069009946235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.36283585,
"band_gap": 0.8094000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.673000Z",
"spacegroup": 14
}
]
}