HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12158",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12156",
"results": [
{
"id": "mp-1202012",
"created_at": "2022-09-04T14:41:49.327463Z",
"structure_string": "Na12 Sn6 S36 O126\n1.0\n0.000003 -0.000018 -13.320552\n-7.920020 -13.717863 -0.000017\n-7.919993 13.717847 0.000021\nNa Sn S O\n12 6 36 126\ndirect\n0.047547 0.969347 0.310549 Na\n0.047554 0.689457 0.658800 Na\n0.047548 0.341199 0.030652 Na\n0.952453 0.030653 0.689451 Na\n0.952446 0.310543 0.341200 Na\n0.952452 0.658801 0.969348 Na\n0.461670 0.026073 0.351705 Na\n0.461668 0.648299 0.674369 Na\n0.461666 0.325627 0.973926 Na\n0.538330 0.973927 0.648295 Na\n0.538332 0.351701 0.325631 Na\n0.538334 0.674373 0.026074 Na\n0.769244 0.333337 0.666668 Sn\n0.230756 0.666663 0.333332 Sn\n0.742021 1.000000 0.999999 Sn\n0.257979 0.000000 0.000001 Sn\n0.258055 0.333340 0.666671 Sn\n0.741945 0.666660 0.333329 Sn\n0.138544 0.222001 0.452013 S\n0.138544 0.547992 0.769991 S\n0.138544 0.230013 0.778000 S\n0.861456 0.777999 0.547987 S\n0.861456 0.452008 0.230009 S\n0.861456 0.769987 0.222000 S\n0.347497 0.273440 0.454078 S\n0.347497 0.545926 0.819365 S\n0.347497 0.180639 0.726561 S\n0.652503 0.726560 0.545922 S\n0.652503 0.454074 0.180635 S\n0.652503 0.819361 0.273439 S\n0.633609 0.108418 0.221762 S\n0.633609 0.778237 0.886655 S\n0.633610 0.113345 0.891582 S\n0.366391 0.891582 0.778238 S\n0.366391 0.221763 0.113345 S\n0.366390 0.886655 0.108418 S\n0.844130 0.052804 0.206336 S\n0.844130 0.793663 0.846468 S\n0.844130 0.153532 0.947196 S\n0.155870 0.947196 0.793664 S\n0.155870 0.206337 0.153532 S\n0.155870 0.846468 0.052804 S\n0.646352 0.455767 0.577211 S\n0.646353 0.422790 0.878555 S\n0.646352 0.121447 0.544235 S\n0.353648 0.544233 0.422789 S\n0.353647 0.577210 0.121445 S\n0.353648 0.878553 0.455765 S\n0.862418 0.467851 0.586775 S\n0.862418 0.413225 0.881076 S\n0.862418 0.118926 0.532150 S\n0.137582 0.532149 0.413225 S\n0.137582 0.586775 0.118924 S\n0.137582 0.881074 0.467850 S\n0.167557 0.236289 0.551433 O\n0.167555 0.448572 0.684856 O\n0.167555 0.315148 0.763716 O\n0.832443 0.763711 0.448567 O\n0.832445 0.551428 0.315144 O\n0.832445 0.684852 0.236284 O\n0.228583 0.280369 0.428693 O\n0.228583 0.571308 0.851677 O\n0.228583 0.148326 0.719632 O\n0.771417 0.719631 0.571307 O\n0.771417 0.428692 0.148323 O\n0.771417 0.851674 0.280368 O\n0.350259 0.340289 0.564553 O\n0.350260 0.435451 0.775739 O\n0.350258 0.224267 0.659714 O\n0.649741 0.659711 0.435447 O\n0.649740 0.564549 0.224261 O\n0.649742 0.775733 0.340286 O\n0.368871 0.173774 0.425225 O\n0.368871 0.574779 0.748551 O\n0.368871 0.251452 0.826228 O\n0.631129 0.826226 0.574775 O\n0.631129 0.425221 0.251449 O\n0.631129 0.748548 0.173772 O\n0.144957 0.120374 0.380328 O\n0.144956 0.619678 0.740050 O\n0.144956 0.259953 0.879627 O\n0.855043 0.879626 0.619672 O\n0.855044 0.380322 0.259950 O\n0.855044 0.740047 0.120373 O\n0.727743 0.051724 0.242059 O\n0.727743 0.757940 0.809664 O\n0.727743 0.190336 0.948276 O\n0.272257 0.948276 0.757941 O\n0.272257 0.242060 0.190336 O\n0.272257 0.809664 0.051724 O\n0.651141 0.087620 0.118103 O\n0.651142 0.881897 0.969516 O\n0.651141 0.030484 0.912380 O\n0.348859 0.912380 0.881897 O\n0.348858 0.118103 0.030484 O\n0.348859 0.969516 0.087620 O\n0.836459 0.986141 0.096260 O\n0.836459 0.903741 0.889882 O\n0.836459 0.110119 0.013859 O\n0.163541 0.013859 0.903740 O\n0.163541 0.096259 0.110118 O\n0.163541 0.889881 0.986141 O\n0.050758 0.276010 0.455772 O\n0.050758 0.544231 0.820240 O\n0.050759 0.179762 0.723990 O\n0.949242 0.723990 0.544228 O\n0.949242 0.455769 0.179760 O\n0.949241 0.820238 0.276010 O\n0.860691 0.388227 0.488117 O\n0.860691 0.511886 0.900112 O\n0.860690 0.099891 0.611775 O\n0.139309 0.611773 0.511883 O\n0.139309 0.488114 0.099888 O\n0.139310 0.900109 0.388225 O\n0.751552 0.521560 0.609780 O\n0.751552 0.390220 0.911778 O\n0.751551 0.088224 0.478442 O\n0.248448 0.478440 0.390220 O\n0.248448 0.609780 0.088222 O\n0.248449 0.911776 0.521558 O\n0.547863 0.057671 0.228947 O\n0.547863 0.771053 0.828723 O\n0.547863 0.171277 0.942330 O\n0.452137 0.942329 0.771053 O\n0.452137 0.228947 0.171277 O\n0.452137 0.828723 0.057670 O\n0.643926 0.211012 0.288534 O\n0.643926 0.711466 0.922479 O\n0.643926 0.077521 0.788987 O\n0.356074 0.788988 0.711466 O\n0.356074 0.288534 0.077521 O\n0.356074 0.922479 0.211013 O\n0.399532 0.319796 0.409165 O\n0.399531 0.590840 0.910633 O\n0.399531 0.089371 0.680203 O\n0.600468 0.680204 0.590835 O\n0.600469 0.409160 0.089367 O\n0.600469 0.910629 0.319797 O\n0.674156 0.363995 0.580206 O\n0.674156 0.419796 0.783789 O\n0.674154 0.216214 0.636007 O\n0.325844 0.636005 0.419794 O\n0.325844 0.580204 0.216211 O\n0.325846 0.783786 0.363993 O\n0.866044 0.433979 0.661681 O\n0.866045 0.338322 0.772298 O\n0.866045 0.227703 0.566023 O\n0.133956 0.566021 0.338319 O\n0.133955 0.661678 0.227702 O\n0.133955 0.772297 0.433977 O\n0.898978 0.002653 0.245567 O\n0.898978 0.754433 0.757086 O\n0.898979 0.242914 0.997347 O\n0.101022 0.997347 0.754433 O\n0.101022 0.245567 0.242914 O\n0.101021 0.757086 0.002653 O\n0.869937 0.151256 0.233679 O\n0.869937 0.766322 0.917578 O\n0.869937 0.082423 0.848744 O\n0.130063 0.848744 0.766321 O\n0.130063 0.233678 0.082422 O\n0.130063 0.917577 0.151256 O\n0.625161 0.430281 0.478508 O\n0.625161 0.521493 0.951775 O\n0.625161 0.048228 0.569721 O\n0.374839 0.569719 0.521492 O\n0.374839 0.478507 0.048225 O\n0.374839 0.951772 0.430279 O\n0.577639 0.517240 0.652877 O\n0.577638 0.347123 0.864361 O\n0.577638 0.135640 0.482762 O\n0.422361 0.482760 0.347123 O\n0.422362 0.652877 0.135639 O\n0.422362 0.864360 0.517238 O\n0.932232 0.546050 0.614737 O\n0.932231 0.385263 0.931312 O\n0.932232 0.068690 0.453951 O\n0.067768 0.453950 0.385263 O\n0.067768 0.614737 0.068688 O\n0.067768 0.931310 0.546049 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Na",
"Sn",
"S",
"O"
],
"chemical_system": "Na-O-S-Sn",
"density": 2.3856765741675483,
"density_atomic": 0.06218827941332833,
"volume": 2894.436085032158,
"volume_molar": 9.683723069381658,
"formula_full": "Na12 Sn6 S36 O126",
"formula_reduced": "Na2Sn(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1149.4796100899998,
"energy_per_atom": -6.385997833833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1062.91761009,
"band_gap": 3.521,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.492000Z",
"spacegroup": 147
},
{
"id": "mp-1238166",
"created_at": "2022-09-04T14:40:34.075850Z",
"structure_string": "Ca4 B48 H96 O32\n1.0\n0.000000 0.000000 -11.604748\n0.000000 -12.545909 0.000000\n-12.484149 0.000000 0.000000\nCa B H O\n4 48 96 32\ndirect\n0.591619 0.384051 0.427885 Ca\n0.091619 0.615949 0.072115 Ca\n0.408381 0.115949 0.927885 Ca\n0.908381 0.884051 0.572115 Ca\n0.786752 0.113488 0.108773 B\n0.286752 0.886512 0.391227 B\n0.213248 0.386512 0.608773 B\n0.713248 0.613488 0.891227 B\n0.871747 0.076399 0.220876 B\n0.371747 0.923601 0.279124 B\n0.128253 0.423601 0.720876 B\n0.628253 0.576399 0.779124 B\n0.885034 0.207115 0.165165 B\n0.385034 0.792885 0.334835 B\n0.114966 0.292885 0.665165 B\n0.614966 0.707115 0.834835 B\n0.875055 0.197415 0.023464 B\n0.375055 0.802585 0.476536 B\n0.124945 0.302585 0.523464 B\n0.624945 0.697415 0.976536 B\n0.859380 0.061286 0.997652 B\n0.359380 0.938714 0.502348 B\n0.140620 0.438714 0.497652 B\n0.640620 0.561286 0.002348 B\n0.851645 0.983710 0.114591 B\n0.351645 0.016290 0.385409 B\n0.148355 0.516290 0.614591 B\n0.648355 0.483710 0.885409 B\n0.010264 0.135559 0.206363 B\n0.510264 0.864441 0.293637 B\n0.989736 0.364441 0.706363 B\n0.489736 0.635559 0.793637 B\n0.012161 0.208642 0.085123 B\n0.512161 0.791358 0.414877 B\n0.987839 0.291358 0.585123 B\n0.487839 0.708642 0.914877 B\n0.994707 0.119124 0.976425 B\n0.494707 0.880876 0.523575 B\n0.005293 0.380876 0.476425 B\n0.505293 0.619124 0.023575 B\n0.980006 0.985807 0.032766 B\n0.480006 0.014193 0.467234 B\n0.019994 0.514193 0.532766 B\n0.519994 0.485807 0.967234 B\n0.989356 0.998850 0.174704 B\n0.489356 0.001150 0.325296 B\n0.010644 0.501150 0.674704 B\n0.510644 0.498850 0.825296 B\n0.076776 0.080126 0.090070 B\n0.576776 0.919874 0.409930 B\n0.923224 0.419874 0.590070 B\n0.423224 0.580126 0.909930 B\n0.508649 0.609623 0.477366 H\n0.008649 0.390377 0.022634 H\n0.491351 0.890377 0.977366 H\n0.991351 0.109623 0.522634 H\n0.269589 0.397411 0.188964 H\n0.769589 0.602589 0.311036 H\n0.730411 0.102589 0.688964 H\n0.230411 0.897411 0.811036 H\n0.670372 0.515638 0.095388 H\n0.170372 0.484362 0.404612 H\n0.329628 0.984362 0.595388 H\n0.829628 0.015638 0.904612 H\n0.763725 0.196548 0.337923 H\n0.263725 0.803452 0.162077 H\n0.236275 0.303452 0.837923 H\n0.736275 0.696548 0.662077 H\n0.754325 0.539725 0.448817 H\n0.254325 0.460275 0.051183 H\n0.245675 0.960275 0.948817 H\n0.745675 0.039725 0.551183 H\n0.795266 0.205196 0.732316 H\n0.295266 0.794804 0.767684 H\n0.204734 0.294804 0.232316 H\n0.704734 0.705196 0.267684 H\n0.612370 0.207101 0.227473 H\n0.112370 0.792899 0.272527 H\n0.387630 0.292899 0.727473 H\n0.887630 0.707101 0.772527 H\n0.357439 0.280005 0.457159 H\n0.857439 0.719995 0.042841 H\n0.642561 0.219995 0.957159 H\n0.142561 0.780005 0.542841 H\n0.354812 0.322638 0.337720 H\n0.854812 0.677362 0.162280 H\n0.645188 0.177362 0.837720 H\n0.145188 0.822638 0.662280 H\n0.578431 0.381259 0.666899 H\n0.078431 0.618741 0.833101 H\n0.421569 0.118741 0.166899 H\n0.921569 0.881259 0.333101 H\n0.419796 0.537783 0.537621 H\n0.919796 0.462217 0.962379 H\n0.580204 0.962217 0.037621 H\n0.080204 0.037783 0.462379 H\n0.638089 0.270165 0.648483 H\n0.138089 0.729835 0.851517 H\n0.361911 0.229835 0.148483 H\n0.861911 0.770165 0.351517 H\n0.683653 0.122721 0.111417 H\n0.183653 0.877279 0.388583 H\n0.316347 0.377279 0.611417 H\n0.816347 0.622721 0.888583 H\n0.828815 0.059783 0.306872 H\n0.328815 0.940217 0.193128 H\n0.171185 0.440217 0.806872 H\n0.671185 0.559783 0.693128 H\n0.851398 0.285063 0.210844 H\n0.351398 0.714937 0.289156 H\n0.148602 0.214937 0.710844 H\n0.648602 0.785063 0.789156 H\n0.831739 0.264377 0.967937 H\n0.331739 0.735623 0.532063 H\n0.168261 0.235623 0.467937 H\n0.668261 0.764377 0.032063 H\n0.773207 0.055101 0.925372 H\n0.273207 0.944899 0.574628 H\n0.226793 0.444899 0.425372 H\n0.726793 0.555101 0.074628 H\n0.792848 0.905465 0.121456 H\n0.292848 0.094535 0.378544 H\n0.207152 0.594535 0.621456 H\n0.707152 0.405465 0.878544 H\n0.065491 0.162930 0.282810 H\n0.565491 0.837070 0.217190 H\n0.934509 0.337070 0.782810 H\n0.434509 0.662930 0.717190 H\n0.072019 0.286778 0.076650 H\n0.572019 0.713222 0.423350 H\n0.927981 0.213222 0.576650 H\n0.427981 0.786778 0.923350 H\n0.033692 0.131863 0.888988 H\n0.533692 0.868137 0.611012 H\n0.966308 0.368137 0.388988 H\n0.466308 0.631863 0.111012 H\n0.010076 0.908777 0.983656 H\n0.510076 0.091223 0.516344 H\n0.989924 0.591223 0.483656 H\n0.489924 0.408777 0.016344 H\n0.031026 0.929785 0.229043 H\n0.531026 0.070215 0.270957 H\n0.968974 0.570215 0.729043 H\n0.468974 0.429785 0.770957 H\n0.179089 0.068432 0.085259 H\n0.679089 0.931568 0.414741 H\n0.820911 0.431568 0.585259 H\n0.320911 0.568432 0.914741 H\n0.396273 0.328754 0.408314 O\n0.896273 0.671246 0.091686 O\n0.603727 0.171246 0.908314 O\n0.103727 0.828754 0.591686 O\n0.591193 0.326514 0.612256 O\n0.091193 0.673486 0.887744 O\n0.408807 0.173486 0.112256 O\n0.908807 0.826514 0.387744 O\n0.495329 0.536653 0.503289 O\n0.995329 0.463347 0.996711 O\n0.504671 0.963347 0.003289 O\n0.004671 0.036653 0.496711 O\n0.576517 0.516862 0.292609 O\n0.076517 0.483138 0.207391 O\n0.423483 0.983138 0.792609 O\n0.923483 0.016862 0.707391 O\n0.632099 0.266962 0.275303 O\n0.132099 0.733038 0.224697 O\n0.367901 0.233038 0.775303 O\n0.867901 0.766962 0.724697 O\n0.685894 0.213146 0.366681 O\n0.185894 0.786854 0.133319 O\n0.314106 0.286854 0.866681 O\n0.814106 0.713146 0.633319 O\n0.740972 0.500158 0.382096 O\n0.240972 0.499842 0.117904 O\n0.259028 0.999842 0.882096 O\n0.759028 0.000158 0.617904 O\n0.282473 0.323757 0.223841 O\n0.782473 0.676243 0.276159 O\n0.717527 0.176243 0.723841 O\n0.217527 0.823757 0.776159 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 1.1766910527466228,
"density_atomic": 0.0990320375307027,
"volume": 1817.5936241258792,
"volume_molar": 6.0810025827580985,
"formula_full": "Ca4 B48 H96 O32",
"formula_reduced": "CaB12(H3O)8",
"formula_anonymous": "AB8C12D24",
"energy": -920.65358983,
"energy_per_atom": -5.114742165722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -898.6695898299998,
"band_gap": 1.1290000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.342000Z",
"spacegroup": 19
},
{
"id": "mp-1196732",
"created_at": "2022-09-04T14:48:10.292449Z",
"structure_string": "Rb12 H24 I36 O108\n1.0\n8.157613 0.000000 -3.124894\n-8.133358 0.000000 -10.488473\n0.000000 25.999036 0.000000\nRb H I O\n12 24 36 108\ndirect\n0.422490 0.751996 0.073993 Rb\n0.077510 0.748004 0.573993 Rb\n0.577510 0.248004 0.926007 Rb\n0.922490 0.251996 0.426007 Rb\n0.681506 0.429994 0.075240 Rb\n0.818494 0.070006 0.575240 Rb\n0.318494 0.570006 0.924760 Rb\n0.181506 0.929994 0.424760 Rb\n0.072250 0.098611 0.071663 Rb\n0.427750 0.401389 0.571663 Rb\n0.927750 0.901389 0.928337 Rb\n0.572250 0.598611 0.428337 Rb\n0.304515 0.340121 0.010345 H\n0.195485 0.159879 0.510345 H\n0.695485 0.659879 0.989655 H\n0.804515 0.840121 0.489655 H\n0.887607 0.280378 0.106942 H\n0.612393 0.219622 0.606942 H\n0.112393 0.719622 0.893058 H\n0.387607 0.780378 0.393058 H\n0.670556 0.016280 0.007023 H\n0.829444 0.483720 0.507023 H\n0.329444 0.983720 0.992977 H\n0.170556 0.516280 0.492977 H\n0.245178 0.944986 0.103829 H\n0.254822 0.555014 0.603829 H\n0.754822 0.055014 0.896171 H\n0.745178 0.444986 0.396171 H\n0.085671 0.623285 0.047142 H\n0.414329 0.876715 0.547142 H\n0.914329 0.376715 0.952858 H\n0.585671 0.123285 0.452858 H\n0.043539 0.688047 0.000965 H\n0.456461 0.811953 0.500965 H\n0.956461 0.311953 0.999035 H\n0.543539 0.188047 0.499035 H\n0.411404 0.229812 0.195104 I\n0.088596 0.270188 0.695104 I\n0.588596 0.770188 0.804896 I\n0.911404 0.729812 0.304896 I\n0.010017 0.050331 0.297531 I\n0.489983 0.449669 0.797531 I\n0.989983 0.949669 0.702469 I\n0.510017 0.550331 0.202469 I\n0.024108 0.578985 0.182524 I\n0.475892 0.921015 0.682524 I\n0.975892 0.421015 0.817476 I\n0.524108 0.078985 0.317476 I\n0.766994 0.904396 0.194821 I\n0.733006 0.595604 0.694821 I\n0.233006 0.095604 0.805179 I\n0.266994 0.404396 0.305179 I\n0.883969 0.770194 0.085614 I\n0.616031 0.729806 0.585614 I\n0.116031 0.229806 0.914386 I\n0.383969 0.270194 0.414386 I\n0.194506 0.422680 0.083181 I\n0.305494 0.077320 0.583181 I\n0.805494 0.577320 0.916819 I\n0.694506 0.922680 0.416819 I\n0.904842 0.232137 0.198737 I\n0.595158 0.267863 0.698737 I\n0.095158 0.767863 0.801263 I\n0.404842 0.732137 0.301263 I\n0.556557 0.092591 0.080627 I\n0.943443 0.407409 0.580627 I\n0.443443 0.907409 0.919373 I\n0.056557 0.592591 0.419373 I\n0.265067 0.896598 0.195387 I\n0.234933 0.603402 0.695387 I\n0.734933 0.103402 0.804613 I\n0.765067 0.396598 0.304613 I\n0.499388 0.363391 0.170558 O\n0.000612 0.136609 0.670558 O\n0.500612 0.636609 0.829442 O\n0.999388 0.863391 0.329442 O\n0.585517 0.201348 0.224972 O\n0.914483 0.298652 0.724972 O\n0.414483 0.798652 0.775028 O\n0.085517 0.701348 0.275028 O\n0.390423 0.162887 0.131807 O\n0.109577 0.337113 0.631807 O\n0.609577 0.837113 0.868193 O\n0.890423 0.662887 0.368193 O\n0.956731 0.065726 0.363668 O\n0.543269 0.434274 0.863668 O\n0.043269 0.934274 0.636332 O\n0.456731 0.565726 0.136332 O\n0.044582 0.187110 0.273049 O\n0.455418 0.312890 0.773049 O\n0.955418 0.812890 0.726951 O\n0.544582 0.687110 0.226951 O\n0.800197 0.997014 0.270704 O\n0.699803 0.502986 0.770704 O\n0.199803 0.002986 0.729296 O\n0.300197 0.497014 0.229296 O\n0.179592 0.694767 0.160939 O\n0.320408 0.805233 0.660939 O\n0.820408 0.305233 0.839061 O\n0.679592 0.194767 0.339061 O\n0.841811 0.612332 0.165333 O\n0.658189 0.887668 0.665333 O\n0.158189 0.387668 0.834667 O\n0.341811 0.112332 0.334667 O\n0.018688 0.495243 0.124004 O\n0.481312 0.004757 0.624004 O\n0.981312 0.504757 0.875996 O\n0.518688 0.995243 0.375996 O\n0.861091 0.029262 0.163658 O\n0.638909 0.470738 0.663658 O\n0.138909 0.970738 0.836342 O\n0.361091 0.529262 0.336342 O\n0.933481 0.856703 0.215223 O\n0.566519 0.643297 0.715223 O\n0.066519 0.143297 0.784777 O\n0.433481 0.356703 0.284777 O\n0.732757 0.824534 0.127672 O\n0.767243 0.675466 0.627672 O\n0.267243 0.175466 0.872328 O\n0.232757 0.324534 0.372328 O\n0.936004 0.874570 0.038971 O\n0.563996 0.625430 0.538971 O\n0.063996 0.125430 0.961029 O\n0.436004 0.374570 0.461029 O\n0.719499 0.675522 0.053237 O\n0.780501 0.824478 0.553237 O\n0.280501 0.324478 0.946763 O\n0.219499 0.175522 0.446763 O\n0.216925 0.526860 0.036324 O\n0.283075 0.973140 0.536324 O\n0.783075 0.473140 0.963676 O\n0.716925 0.026860 0.463676 O\n0.009957 0.325539 0.060528 O\n0.490043 0.174461 0.560528 O\n0.990043 0.674461 0.939472 O\n0.509957 0.825539 0.439472 O\n0.335374 0.353882 0.047852 O\n0.164626 0.146118 0.547852 O\n0.664626 0.646118 0.952148 O\n0.835374 0.853882 0.452148 O\n0.099025 0.260260 0.167762 O\n0.400975 0.239740 0.667762 O\n0.900975 0.739740 0.832238 O\n0.599025 0.760260 0.332238 O\n0.923154 0.361002 0.228182 O\n0.576846 0.138998 0.728182 O\n0.076846 0.638998 0.771818 O\n0.423154 0.861002 0.271818 O\n0.799969 0.250288 0.133568 O\n0.700031 0.249712 0.633568 O\n0.200031 0.749712 0.866432 O\n0.299969 0.750288 0.366432 O\n0.582127 0.201071 0.036928 O\n0.917873 0.298929 0.536928 O\n0.417873 0.798929 0.963072 O\n0.082127 0.701071 0.463072 O\n0.367019 0.002014 0.056968 O\n0.132981 0.497986 0.556968 O\n0.632981 0.997986 0.943032 O\n0.867019 0.502014 0.443032 O\n0.696928 0.024245 0.044949 O\n0.803072 0.475755 0.544949 O\n0.303072 0.975754 0.955051 O\n0.196928 0.524246 0.455051 O\n0.278822 0.022252 0.225838 O\n0.221178 0.477748 0.725838 O\n0.721178 0.977748 0.774162 O\n0.778822 0.522252 0.274162 O\n0.457770 0.920639 0.163232 O\n0.042230 0.579361 0.663232 O\n0.542230 0.079361 0.836768 O\n0.957770 0.420639 0.336768 O\n0.158532 0.915198 0.130619 O\n0.341468 0.584802 0.630619 O\n0.841468 0.084802 0.869381 O\n0.658532 0.415198 0.369381 O\n0.074398 0.693074 0.038424 O\n0.425602 0.806926 0.538424 O\n0.925602 0.306926 0.961576 O\n0.574398 0.193074 0.461576 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Rb",
"H",
"I",
"O"
],
"chemical_system": "H-I-O-Rb",
"density": 4.227935837549862,
"density_atomic": 0.062385422317900015,
"volume": 2885.2894364129884,
"volume_molar": 9.65312173301116,
"formula_full": "Rb12 H24 I36 O108",
"formula_reduced": "RbH2(IO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -875.6136153,
"energy_per_atom": -4.864520085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -801.4176153000001,
"band_gap": 3.2431,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.395000Z",
"spacegroup": 14
},
{
"id": "mp-1182704",
"created_at": "2022-09-04T14:44:14.878232Z",
"structure_string": "Ca12 Zn24 P24 O120\n1.0\n16.696070 0.000000 0.000000\n0.000000 22.805522 0.000000\n0.000000 0.000000 6.716860\nCa Zn P O\n12 24 24 120\ndirect\n0.737932 0.544988 0.256324 Ca\n0.262068 0.455012 0.756324 Ca\n0.737932 0.955012 0.756324 Ca\n0.262068 0.044988 0.256324 Ca\n0.754267 0.620779 0.752060 Ca\n0.245733 0.379221 0.252060 Ca\n0.754267 0.879221 0.252060 Ca\n0.245733 0.120779 0.752060 Ca\n0.757635 0.288641 0.766842 Ca\n0.242365 0.711359 0.266842 Ca\n0.757635 0.211359 0.266842 Ca\n0.242365 0.788641 0.766842 Ca\n0.541157 0.419729 0.199590 Zn\n0.458843 0.580271 0.699590 Zn\n0.541157 0.080271 0.699590 Zn\n0.458843 0.919729 0.199590 Zn\n0.972266 0.417014 0.321922 Zn\n0.027734 0.582986 0.821922 Zn\n0.972266 0.082986 0.821922 Zn\n0.027734 0.917014 0.321922 Zn\n0.463617 0.585739 0.201197 Zn\n0.536383 0.414261 0.701197 Zn\n0.463617 0.914261 0.701197 Zn\n0.536383 0.085739 0.201197 Zn\n0.031218 0.584356 0.319963 Zn\n0.968782 0.415644 0.819963 Zn\n0.031218 0.915644 0.819963 Zn\n0.968782 0.084356 0.319963 Zn\n0.474214 0.248766 0.191933 Zn\n0.525786 0.751234 0.691933 Zn\n0.474214 0.251234 0.691933 Zn\n0.525786 0.748766 0.191933 Zn\n0.956982 0.745816 0.813534 Zn\n0.043018 0.254184 0.313534 Zn\n0.956982 0.754184 0.313534 Zn\n0.043018 0.245816 0.813534 Zn\n0.599505 0.525196 0.942427 P\n0.400495 0.474804 0.442427 P\n0.599505 0.974804 0.442427 P\n0.400495 0.025196 0.942427 P\n0.897559 0.520579 0.564488 P\n0.102441 0.479421 0.064488 P\n0.897559 0.979421 0.064488 P\n0.102441 0.020579 0.564488 P\n0.595543 0.644740 0.452434 P\n0.404457 0.355260 0.952434 P\n0.595543 0.855260 0.952434 P\n0.404457 0.144740 0.452434 P\n0.891902 0.643370 0.071912 P\n0.108098 0.356629 0.571912 P\n0.891902 0.856630 0.571912 P\n0.108098 0.143371 0.071912 P\n0.609151 0.312265 0.447311 P\n0.390849 0.687735 0.947311 P\n0.609151 0.187735 0.947311 P\n0.390849 0.812265 0.447311 P\n0.906704 0.308900 0.068267 P\n0.093296 0.691100 0.568267 P\n0.906704 0.191100 0.568267 P\n0.093296 0.808900 0.068267 P\n0.605624 0.490472 0.143379 O\n0.394376 0.509528 0.643379 O\n0.605624 0.009528 0.643379 O\n0.394376 0.990472 0.143379 O\n0.596176 0.485980 0.757686 O\n0.403824 0.514020 0.257686 O\n0.596176 0.014020 0.257686 O\n0.403824 0.985980 0.757686 O\n0.520963 0.564309 0.948821 O\n0.479037 0.435691 0.448821 O\n0.520963 0.935691 0.448821 O\n0.479037 0.064309 0.948821 O\n0.673987 0.564840 0.941775 O\n0.326013 0.435160 0.441775 O\n0.673987 0.935160 0.441775 O\n0.326013 0.064840 0.941775 O\n0.902895 0.483752 0.755983 O\n0.097105 0.516248 0.255983 O\n0.902895 0.016248 0.255983 O\n0.097105 0.983752 0.755983 O\n0.904072 0.484793 0.369340 O\n0.095928 0.515207 0.869340 O\n0.904072 0.015207 0.869340 O\n0.095928 0.984793 0.369340 O\n0.968932 0.566857 0.567942 O\n0.031068 0.433143 0.067942 O\n0.968932 0.933143 0.067942 O\n0.031068 0.066857 0.567942 O\n0.817162 0.554149 0.554939 O\n0.182838 0.445851 0.054939 O\n0.817162 0.945851 0.054939 O\n0.182838 0.054149 0.554939 O\n0.593203 0.682438 0.643670 O\n0.406797 0.317562 0.143670 O\n0.593203 0.817562 0.143670 O\n0.406797 0.182438 0.643670 O\n0.589042 0.679769 0.257615 O\n0.410958 0.320231 0.757615 O\n0.589042 0.820231 0.757615 O\n0.410958 0.179769 0.257615 O\n0.522149 0.599944 0.456287 O\n0.477851 0.400056 0.956287 O\n0.522149 0.900056 0.956287 O\n0.477851 0.099944 0.456287 O\n0.674421 0.609349 0.458496 O\n0.325579 0.390651 0.958496 O\n0.674421 0.890651 0.958496 O\n0.325579 0.109349 0.458496 O\n0.895249 0.683756 0.253531 O\n0.104751 0.316244 0.753531 O\n0.895249 0.816244 0.753531 O\n0.104751 0.183756 0.253531 O\n0.888885 0.676867 0.868110 O\n0.111115 0.323133 0.368110 O\n0.888885 0.823133 0.368110 O\n0.111115 0.176867 0.868110 O\n0.968955 0.602599 0.072164 O\n0.031045 0.397401 0.572164 O\n0.968955 0.897401 0.572164 O\n0.031045 0.102599 0.072164 O\n0.816329 0.604812 0.072223 O\n0.183671 0.395188 0.572223 O\n0.816329 0.895188 0.572223 O\n0.183671 0.104812 0.072223 O\n0.605874 0.346656 0.647606 O\n0.394126 0.653344 0.147606 O\n0.605874 0.153344 0.147606 O\n0.394126 0.846656 0.647606 O\n0.606899 0.351531 0.261425 O\n0.393101 0.648469 0.761425 O\n0.606899 0.148469 0.761425 O\n0.393101 0.851531 0.261425 O\n0.534668 0.268900 0.441253 O\n0.465332 0.731100 0.941253 O\n0.534668 0.231100 0.941253 O\n0.465332 0.768900 0.441253 O\n0.686966 0.275825 0.454993 O\n0.313034 0.724175 0.954993 O\n0.686966 0.224175 0.954993 O\n0.313034 0.775825 0.454993 O\n0.902916 0.345325 0.872169 O\n0.097084 0.654675 0.372169 O\n0.902916 0.154675 0.372169 O\n0.097084 0.845325 0.872169 O\n0.914119 0.345574 0.258473 O\n0.085881 0.654426 0.758473 O\n0.914119 0.154426 0.758473 O\n0.085881 0.845574 0.258473 O\n0.829437 0.271875 0.070407 O\n0.170563 0.728125 0.570407 O\n0.829437 0.228125 0.570407 O\n0.170563 0.771875 0.070407 O\n0.982459 0.266730 0.059834 O\n0.017541 0.733270 0.559834 O\n0.982459 0.233270 0.559834 O\n0.017541 0.766730 0.059834 O\n0.730601 0.436593 0.502257 O\n0.269399 0.563407 0.002257 O\n0.730601 0.063407 0.002257 O\n0.269399 0.936593 0.502257 O\n0.783070 0.438681 0.067156 O\n0.216930 0.561319 0.567156 O\n0.783070 0.061319 0.567156 O\n0.216930 0.938681 0.067156 O\n0.719430 0.727542 0.965475 O\n0.280570 0.272458 0.465475 O\n0.719430 0.772458 0.465475 O\n0.280570 0.227542 0.965475 O\n0.763743 0.732529 0.521783 O\n0.236257 0.267471 0.021784 O\n0.763743 0.767471 0.021784 O\n0.236257 0.232529 0.521783 O\n0.743346 0.397601 0.000722 O\n0.256654 0.602399 0.500722 O\n0.743346 0.102399 0.500722 O\n0.256654 0.897601 0.000722 O\n0.779979 0.399006 0.550383 O\n0.220021 0.600994 0.050383 O\n0.779979 0.100994 0.050383 O\n0.220021 0.899006 0.550383 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Zn",
"density": 3.060713915187732,
"density_atomic": 0.0703804330173444,
"volume": 2557.529021676255,
"volume_molar": 8.556555425733055,
"formula_full": "Ca12 Zn24 P24 O120",
"formula_reduced": "CaZn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1147.26666052,
"energy_per_atom": -6.373703669555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1127.94666052,
"band_gap": 0.9245,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.487000Z",
"spacegroup": 29
},
{
"id": "mp-1196546",
"created_at": "2022-09-04T14:44:20.086450Z",
"structure_string": "Ag12 Ge6 S36 O126\n1.0\n0.000009 0.000003 -10.697717\n-8.286816 -14.353257 0.000012\n-8.286840 14.353271 0.000003\nAg Ge S O\n12 6 36 126\ndirect\n0.061653 0.637193 0.997602 Ag\n0.061652 0.002399 0.639590 Ag\n0.061650 0.360408 0.362808 Ag\n0.938347 0.362807 0.002398 Ag\n0.938348 0.997601 0.360410 Ag\n0.938350 0.639592 0.637192 Ag\n0.576031 0.696171 0.011844 Ag\n0.576031 0.988158 0.684326 Ag\n0.576031 0.315670 0.303829 Ag\n0.423969 0.303829 0.988156 Ag\n0.423969 0.011842 0.315674 Ag\n0.423969 0.684330 0.696171 Ag\n0.243612 0.000001 0.000001 Ge\n0.756388 0.999999 0.999999 Ge\n0.722245 0.666680 0.333340 Ge\n0.277755 0.333320 0.666660 Ge\n0.226318 0.666683 0.333342 Ge\n0.773682 0.333317 0.666658 Ge\n0.155770 0.007455 0.181912 S\n0.155770 0.818089 0.825544 S\n0.155769 0.174458 0.992546 S\n0.844230 0.992545 0.818088 S\n0.844230 0.181911 0.174456 S\n0.844231 0.825542 0.007454 S\n0.645658 0.494767 0.145717 S\n0.645659 0.854286 0.349052 S\n0.645660 0.650945 0.505232 S\n0.354342 0.505233 0.854283 S\n0.354341 0.145714 0.650948 S\n0.354340 0.349055 0.494768 S\n0.332298 0.795330 0.943053 S\n0.332297 0.056947 0.852276 S\n0.332298 0.147723 0.204670 S\n0.667702 0.204670 0.056947 S\n0.667703 0.943053 0.147724 S\n0.667702 0.852277 0.795330 S\n0.331659 0.670432 0.159340 S\n0.331657 0.840660 0.511099 S\n0.331658 0.488906 0.329564 S\n0.668341 0.329568 0.840660 S\n0.668343 0.159340 0.488901 S\n0.668342 0.511094 0.670436 S\n0.862971 0.540455 0.801231 S\n0.862967 0.198768 0.739227 S\n0.862972 0.260776 0.459543 S\n0.137029 0.459545 0.198769 S\n0.137033 0.801232 0.260773 S\n0.137028 0.739224 0.540457 S\n0.815029 0.622309 0.132034 S\n0.815029 0.867966 0.490277 S\n0.815031 0.509725 0.377688 S\n0.184971 0.377691 0.867966 S\n0.184971 0.132034 0.509723 S\n0.184969 0.490275 0.622312 S\n0.136230 0.977949 0.079257 O\n0.136230 0.920743 0.898693 O\n0.136231 0.101309 0.022052 O\n0.863770 0.022051 0.920743 O\n0.863770 0.079257 0.101307 O\n0.863769 0.898691 0.977948 O\n0.617349 0.567471 0.247534 O\n0.617344 0.752467 0.319936 O\n0.617345 0.680063 0.432529 O\n0.382651 0.432529 0.752466 O\n0.382656 0.247533 0.680064 O\n0.382655 0.319937 0.567471 O\n0.352335 0.898443 0.975758 O\n0.352335 0.024242 0.922685 O\n0.352336 0.077314 0.101556 O\n0.647665 0.101557 0.024242 O\n0.647665 0.975758 0.077315 O\n0.647664 0.922686 0.898444 O\n0.037133 0.010170 0.222853 O\n0.037133 0.777148 0.787318 O\n0.037133 0.212683 0.989830 O\n0.962867 0.989830 0.777147 O\n0.962867 0.222852 0.212682 O\n0.962867 0.787317 0.010170 O\n0.334505 0.637024 0.230236 O\n0.334509 0.769768 0.406790 O\n0.334504 0.593211 0.362976 O\n0.665495 0.362976 0.769764 O\n0.665491 0.230232 0.593210 O\n0.665496 0.406789 0.637024 O\n0.426775 0.741579 0.874851 O\n0.426775 0.125150 0.866727 O\n0.426775 0.133271 0.258421 O\n0.573225 0.258421 0.125149 O\n0.573225 0.874850 0.133272 O\n0.573225 0.866729 0.741579 O\n0.259874 0.959702 0.194728 O\n0.259874 0.805272 0.764974 O\n0.259874 0.235028 0.040299 O\n0.740126 0.040298 0.805272 O\n0.740126 0.194727 0.235026 O\n0.740126 0.764972 0.959701 O\n0.716619 0.556602 0.779071 O\n0.716622 0.220929 0.777528 O\n0.716619 0.222470 0.443401 O\n0.283381 0.443398 0.220929 O\n0.283378 0.779071 0.222472 O\n0.283381 0.777530 0.556599 O\n0.830781 0.652814 0.234841 O\n0.830783 0.765159 0.417975 O\n0.830777 0.582026 0.347182 O\n0.169219 0.347186 0.765159 O\n0.169217 0.234841 0.582025 O\n0.169223 0.417974 0.652818 O\n0.683899 0.560385 0.101425 O\n0.683898 0.898571 0.458958 O\n0.683897 0.541041 0.439616 O\n0.316101 0.439615 0.898575 O\n0.316102 0.101429 0.541042 O\n0.316103 0.458959 0.560384 O\n0.194728 0.772259 0.890087 O\n0.194727 0.109912 0.882171 O\n0.194727 0.117828 0.227740 O\n0.805272 0.227741 0.109913 O\n0.805273 0.890088 0.117829 O\n0.805273 0.882172 0.772260 O\n0.529167 0.453943 0.100639 O\n0.529165 0.899356 0.353303 O\n0.529167 0.646697 0.546055 O\n0.470833 0.546057 0.899361 O\n0.470835 0.100644 0.646697 O\n0.470833 0.353303 0.453945 O\n0.242143 0.619690 0.086644 O\n0.242143 0.913354 0.533044 O\n0.242145 0.466953 0.380309 O\n0.757857 0.380310 0.913356 O\n0.757857 0.086646 0.466956 O\n0.757855 0.533047 0.619691 O\n0.751511 0.437241 0.135377 O\n0.751511 0.864620 0.301864 O\n0.751510 0.698137 0.562757 O\n0.248489 0.562759 0.864623 O\n0.248489 0.135380 0.698136 O\n0.248490 0.301863 0.437243 O\n0.883074 0.436573 0.734601 O\n0.883082 0.265396 0.701973 O\n0.883080 0.298028 0.563424 O\n0.116926 0.563427 0.265399 O\n0.116918 0.734604 0.298027 O\n0.116920 0.701972 0.436576 O\n0.457415 0.680542 0.135780 O\n0.457416 0.864218 0.544760 O\n0.457414 0.455236 0.319458 O\n0.542585 0.319458 0.864220 O\n0.542584 0.135782 0.455240 O\n0.542586 0.544764 0.680542 O\n0.310621 0.776126 0.016897 O\n0.310621 0.983103 0.759229 O\n0.310621 0.240771 0.223874 O\n0.689380 0.223874 0.983103 O\n0.689379 0.016897 0.240771 O\n0.689379 0.759229 0.776126 O\n0.917855 0.562171 0.081036 O\n0.917854 0.918960 0.481133 O\n0.917855 0.518864 0.437827 O\n0.082145 0.437829 0.918964 O\n0.082146 0.081040 0.518867 O\n0.082145 0.481136 0.562173 O\n0.944893 0.593662 0.777171 O\n0.944895 0.222832 0.816491 O\n0.944896 0.183509 0.406341 O\n0.055107 0.406338 0.222829 O\n0.055105 0.777168 0.183509 O\n0.055104 0.816491 0.593659 O\n0.781877 0.695638 0.114088 O\n0.781876 0.885909 0.581549 O\n0.781876 0.418449 0.304362 O\n0.218123 0.304362 0.885912 O\n0.218124 0.114091 0.418451 O\n0.218124 0.581551 0.695638 O\n0.856488 0.563481 0.896978 O\n0.856489 0.103024 0.666501 O\n0.856488 0.333499 0.436521 O\n0.143512 0.436519 0.103022 O\n0.143511 0.896976 0.333499 O\n0.143512 0.666501 0.563479 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ag",
"Ge",
"S",
"O"
],
"chemical_system": "Ag-Ge-O-S",
"density": 3.1976535878254793,
"density_atomic": 0.07073142487096638,
"volume": 2544.8377482621,
"volume_molar": 8.514095072997673,
"formula_full": "Ag12 Ge6 S36 O126",
"formula_reduced": "Ag2Ge(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1122.23338543,
"energy_per_atom": -6.234629919055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1035.67138543,
"band_gap": 2.828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.300000Z",
"spacegroup": 147
},
{
"id": "mp-1198966",
"created_at": "2022-09-04T14:42:45.623222Z",
"structure_string": "Si6 Ag12 S36 O126\n1.0\n0.000008 -0.000002 -10.667872\n-8.156650 -14.127752 0.000003\n-8.156644 14.127748 0.000009\nSi Ag S O\n6 12 36 126\ndirect\n0.221997 0.666663 0.333332 Si\n0.778003 0.333337 0.666668 Si\n0.729838 0.666663 0.333332 Si\n0.270162 0.333337 0.666668 Si\n0.259093 1.000000 -0.000000 Si\n0.740907 0.000000 0.000000 Si\n0.562802 0.001066 0.361335 Ag\n0.562803 0.638668 0.639732 Ag\n0.562799 0.360266 0.998931 Ag\n0.437198 0.998934 0.638665 Ag\n0.437197 0.361332 0.360268 Ag\n0.437201 0.639734 0.001069 Ag\n0.076568 0.989180 0.304425 Ag\n0.076568 0.695579 0.684758 Ag\n0.076569 0.315240 0.010818 Ag\n0.923432 0.010820 0.695575 Ag\n0.923432 0.304421 0.315242 Ag\n0.923431 0.684760 0.989182 Ag\n0.143436 0.852233 0.503639 S\n0.143436 0.496356 0.348595 S\n0.143436 0.651403 0.147763 S\n0.856564 0.147767 0.496361 S\n0.856564 0.503644 0.651405 S\n0.856564 0.348597 0.852237 S\n0.315058 0.865214 0.376635 S\n0.315058 0.623362 0.488580 S\n0.315058 0.511418 0.134782 S\n0.684942 0.134786 0.623365 S\n0.684942 0.376638 0.511420 S\n0.684942 0.488582 0.865218 S\n0.832679 0.838302 0.327812 S\n0.832680 0.672186 0.510492 S\n0.832680 0.489504 0.161694 S\n0.167321 0.161698 0.672188 S\n0.167320 0.327814 0.489508 S\n0.167320 0.510496 0.838306 S\n0.346212 0.990443 0.171891 S\n0.346212 0.828109 0.818551 S\n0.346213 0.181448 0.009558 S\n0.653788 0.009557 0.828109 S\n0.653788 0.171891 0.181449 S\n0.653787 0.818552 0.990442 S\n0.639007 0.734095 0.196912 S\n0.639007 0.803086 0.537183 S\n0.639007 0.462812 0.265901 S\n0.360993 0.265905 0.803088 S\n0.360993 0.196914 0.462817 S\n0.360993 0.537188 0.734099 S\n0.168106 0.851783 0.053036 S\n0.168107 0.946964 0.798747 S\n0.168106 0.201253 0.148217 S\n0.831894 0.148217 0.946964 S\n0.831893 0.053036 0.201253 S\n0.831894 0.798747 0.851783 S\n0.122567 0.748754 0.427343 O\n0.122565 0.572652 0.321411 O\n0.122565 0.678584 0.251241 O\n0.877433 0.251246 0.572657 O\n0.877435 0.427348 0.678589 O\n0.877435 0.321416 0.748759 O\n0.184205 0.899848 0.439838 O\n0.184204 0.560160 0.460012 O\n0.184205 0.539986 0.100146 O\n0.815795 0.100152 0.560162 O\n0.815796 0.439840 0.539988 O\n0.815795 0.460014 0.899854 O\n0.323270 0.760335 0.345378 O\n0.323270 0.654616 0.414955 O\n0.323270 0.585039 0.239660 O\n0.676730 0.239665 0.654622 O\n0.676730 0.345384 0.585045 O\n0.676730 0.414961 0.760340 O\n0.359928 0.018384 0.095788 O\n0.359927 0.904211 0.922595 O\n0.359928 0.077405 0.981616 O\n0.640072 0.981616 0.904212 O\n0.640073 0.095789 0.077405 O\n0.640072 0.922595 0.018384 O\n0.023879 0.894669 0.541774 O\n0.023878 0.458222 0.352897 O\n0.023879 0.647103 0.105327 O\n0.976121 0.105331 0.458226 O\n0.976122 0.541778 0.647103 O\n0.976121 0.352897 0.894673 O\n0.467225 0.987331 0.207798 O\n0.467225 0.792200 0.779533 O\n0.467225 0.220467 0.012669 O\n0.532775 0.012669 0.792202 O\n0.532775 0.207800 0.220467 O\n0.532775 0.779533 0.987331 O\n0.285477 0.884358 0.302265 O\n0.285477 0.697734 0.582093 O\n0.285477 0.417904 0.115639 O\n0.714523 0.115642 0.697735 O\n0.714523 0.302266 0.417907 O\n0.714523 0.582096 0.884361 O\n0.245051 0.040508 0.236208 O\n0.245051 0.763792 0.804300 O\n0.245051 0.195700 0.959492 O\n0.754949 0.959492 0.763792 O\n0.754949 0.236208 0.195700 O\n0.754949 0.804300 0.040508 O\n0.419715 0.913611 0.437502 O\n0.419716 0.562495 0.476110 O\n0.419716 0.523890 0.086386 O\n0.580285 0.086389 0.562498 O\n0.580284 0.437505 0.523890 O\n0.580284 0.476110 0.913614 O\n0.246211 0.864754 0.565434 O\n0.246212 0.434563 0.299321 O\n0.246210 0.700679 0.135244 O\n0.753789 0.135246 0.434566 O\n0.753788 0.565437 0.700679 O\n0.753790 0.299321 0.864756 O\n0.831257 0.764403 0.359040 O\n0.831256 0.640955 0.405364 O\n0.831258 0.594631 0.235591 O\n0.168743 0.235597 0.640960 O\n0.168744 0.359045 0.594636 O\n0.168742 0.405369 0.764409 O\n0.783708 0.776883 0.217562 O\n0.783709 0.782437 0.559320 O\n0.783709 0.440675 0.223114 O\n0.216292 0.223117 0.782438 O\n0.216291 0.217563 0.440680 O\n0.216291 0.559325 0.776886 O\n0.627938 0.694444 0.263528 O\n0.627937 0.736466 0.430916 O\n0.627937 0.569079 0.305550 O\n0.372062 0.305556 0.736472 O\n0.372063 0.263534 0.569084 O\n0.372063 0.430921 0.694450 O\n0.744614 0.913040 0.380636 O\n0.744614 0.619365 0.532407 O\n0.744614 0.467592 0.086957 O\n0.255386 0.086960 0.619364 O\n0.255386 0.380635 0.467593 O\n0.255386 0.532408 0.913043 O\n0.959582 0.861106 0.318286 O\n0.959583 0.681713 0.542821 O\n0.959583 0.457176 0.138890 O\n0.040418 0.138894 0.681714 O\n0.040417 0.318287 0.457179 O\n0.040417 0.542824 0.861110 O\n0.304530 0.878794 0.108894 O\n0.304530 0.891106 0.769900 O\n0.304530 0.230099 0.121206 O\n0.695470 0.121206 0.891106 O\n0.695470 0.108894 0.230100 O\n0.695470 0.769901 0.878794 O\n0.157540 0.923319 0.019164 O\n0.157540 0.980835 0.904155 O\n0.157540 0.095845 0.076681 O\n0.842460 0.076681 0.980836 O\n0.842460 0.019165 0.095845 O\n0.842460 0.904155 0.923319 O\n0.069989 0.869304 0.120793 O\n0.069989 0.879206 0.748511 O\n0.069988 0.251489 0.130695 O\n0.930011 0.130696 0.879207 O\n0.930011 0.120794 0.251489 O\n0.930012 0.748511 0.869305 O\n0.644317 0.661155 0.099326 O\n0.644317 0.900670 0.561826 O\n0.644318 0.438170 0.338844 O\n0.355683 0.338845 0.900674 O\n0.355683 0.099330 0.438174 O\n0.355682 0.561830 0.661156 O\n0.552414 0.810519 0.223584 O\n0.552413 0.776416 0.586937 O\n0.552413 0.413060 0.189478 O\n0.447586 0.189481 0.776416 O\n0.447587 0.223584 0.413063 O\n0.447587 0.586940 0.810522 O\n0.186985 0.756666 0.978575 O\n0.186985 0.021426 0.778091 O\n0.186985 0.221909 0.243334 O\n0.813015 0.243334 0.021425 O\n0.813015 0.978574 0.221909 O\n0.813015 0.778091 0.756666 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Si",
"Ag",
"S",
"O"
],
"chemical_system": "Ag-O-S-Si",
"density": 3.1292286009336463,
"density_atomic": 0.0732116246863443,
"volume": 2458.625945963664,
"volume_molar": 8.225661957100742,
"formula_full": "Si6 Ag12 S36 O126",
"formula_reduced": "SiAg2(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1143.7968969,
"energy_per_atom": -6.354427205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.2348969,
"band_gap": 3.5310999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.137000Z",
"spacegroup": 147
},
{
"id": "mp-1229316",
"created_at": "2022-09-04T14:39:26.911628Z",
"structure_string": "Ca33 In4 P28 Pb3 O112\n1.0\n-5.268202 -9.117500 0.004876\n10.571411 -0.020212 0.010733\n5.317344 -3.081033 25.235771\nCa In P Pb O\n33 4 28 3 112\ndirect\n0.809854 0.643856 0.100944 Ca\n0.309280 0.643109 0.600611 Ca\n0.832800 0.090075 0.101011 Ca\n0.333794 0.089815 0.600620 Ca\n0.257357 0.066144 0.101045 Ca\n0.758116 0.066519 0.600788 Ca\n0.507023 0.591244 0.349644 Ca\n0.007112 0.591152 0.849361 Ca\n0.083641 0.142790 0.350249 Ca\n0.583852 0.142967 0.850146 Ca\n0.059121 0.565910 0.350420 Ca\n0.559057 0.566056 0.849569 Ca\n0.681038 0.346219 0.400682 Ca\n0.180234 0.345388 0.900422 Ca\n0.665619 0.918670 0.400736 Ca\n0.166460 0.918593 0.900492 Ca\n0.251319 0.932764 0.400802 Ca\n0.752668 0.933895 0.900360 Ca\n0.001416 0.417302 0.152076 Ca\n0.501828 0.417213 0.651803 Ca\n0.416007 0.847480 0.151455 Ca\n0.916347 0.847482 0.651281 Ca\n0.430830 0.432536 0.152023 Ca\n0.931292 0.433205 0.651131 Ca\n0.309281 0.041599 0.242158 Ca\n0.809530 0.041956 0.741886 Ca\n0.732243 0.448449 0.242063 Ca\n0.232115 0.448284 0.741893 Ca\n0.716212 0.025472 0.242040 Ca\n0.216026 0.025493 0.741985 Ca\n0.966355 0.949417 0.492278 Ca\n0.466431 0.949377 0.992510 Ca\n0.982184 0.541439 0.492229 Ca\n0.249125 0.498554 0.252147 In\n0.749342 0.498718 0.751988 In\n0.999556 0.998806 0.002222 In\n0.499318 0.998443 0.502171 In\n0.389725 0.812271 0.299819 P\n0.889747 0.812677 0.799568 P\n0.422904 0.310595 0.299882 P\n0.922924 0.310709 0.799744 P\n0.887657 0.277308 0.300056 P\n0.387576 0.277412 0.799854 P\n0.639583 0.813982 0.051262 P\n0.137858 0.810414 0.550065 P\n0.167428 0.303698 0.052759 P\n0.674391 0.308966 0.551134 P\n0.141428 0.782550 0.051595 P\n0.641560 0.782605 0.551531 P\n0.321489 0.679696 0.453959 P\n0.828414 0.682900 0.952740 P\n0.350801 0.216299 0.453780 P\n0.850725 0.216293 0.953671 P\n0.867328 0.190597 0.454734 P\n0.366796 0.188356 0.953755 P\n0.617445 0.721985 0.204987 P\n0.117415 0.722098 0.704770 P\n0.104249 0.177253 0.205439 P\n0.604606 0.177817 0.705098 P\n0.072926 0.690328 0.205207 P\n0.572912 0.690444 0.705066 P\n0.614929 0.230042 0.155304 P\n0.115123 0.229968 0.655302 P\n0.866748 0.731174 0.404545 P\n0.366227 0.732626 0.903766 P\n0.484283 0.539399 0.992562 Pb\n0.555520 0.523801 0.492240 Pb\n0.053735 0.522785 0.992615 Pb\n0.429131 0.880552 0.239651 O\n0.929737 0.880622 0.739392 O\n0.451150 0.331076 0.239720 O\n0.951091 0.331180 0.739602 O\n0.879746 0.309144 0.239930 O\n0.379900 0.309082 0.739720 O\n0.131028 0.831988 0.489938 O\n0.633004 0.836424 0.990893 O\n0.704024 0.377152 0.490722 O\n0.195529 0.369813 0.992082 O\n0.681137 0.815956 0.491099 O\n0.180296 0.815921 0.991197 O\n0.186650 0.660102 0.424050 O\n0.698178 0.664864 0.920367 O\n0.460221 0.378133 0.420192 O\n0.960280 0.378141 0.920101 O\n0.918824 0.109338 0.423562 O\n0.416413 0.103535 0.923794 O\n0.668782 0.885861 0.173792 O\n0.168859 0.886137 0.673655 O\n0.216823 0.155786 0.174782 O\n0.717460 0.157811 0.673827 O\n0.938961 0.608863 0.174641 O\n0.438975 0.608894 0.674539 O\n0.416771 0.630670 0.428363 O\n0.924443 0.633380 0.928128 O\n0.200981 0.139691 0.432208 O\n0.700969 0.140115 0.932004 O\n0.941109 0.361723 0.431968 O\n0.441847 0.358059 0.928163 O\n0.691432 0.646920 0.182643 O\n0.191065 0.647098 0.682192 O\n0.955283 0.126315 0.182976 O\n0.455355 0.126529 0.682798 O\n0.170835 0.861221 0.182313 O\n0.670788 0.861412 0.682275 O\n0.594044 0.188384 0.217072 O\n0.094158 0.188274 0.717085 O\n0.849791 0.692163 0.466510 O\n0.346977 0.695628 0.965859 O\n0.757064 0.233331 0.135936 O\n0.257233 0.233114 0.635862 O\n0.476474 0.107970 0.136044 O\n0.976612 0.107902 0.636074 O\n0.631363 0.388057 0.135803 O\n0.131472 0.387871 0.635930 O\n0.880606 0.607238 0.385741 O\n0.379420 0.607178 0.885767 O\n0.727172 0.734330 0.385893 O\n0.227834 0.736364 0.884491 O\n0.008042 0.888336 0.384524 O\n0.508954 0.888551 0.884032 O\n0.425399 0.858323 0.445304 O\n0.929486 0.860961 0.944778 O\n0.430698 0.125562 0.444955 O\n0.930482 0.125368 0.944750 O\n0.696690 0.123227 0.445246 O\n0.196230 0.122328 0.945026 O\n0.446914 0.628940 0.195648 O\n0.946920 0.629091 0.695414 O\n0.181793 0.357049 0.195727 O\n0.681739 0.357376 0.695634 O\n0.175679 0.622597 0.195549 O\n0.675697 0.622724 0.695486 O\n0.307672 0.634723 0.311281 O\n0.807667 0.635043 0.811074 O\n0.326915 0.381168 0.311260 O\n0.826838 0.381151 0.811189 O\n0.054174 0.361603 0.311416 O\n0.554104 0.361631 0.811239 O\n0.805904 0.882872 0.062151 O\n0.304315 0.880675 0.561671 O\n0.071425 0.127479 0.063285 O\n0.577429 0.132246 0.561946 O\n0.058663 0.866028 0.062736 O\n0.558631 0.866041 0.562542 O\n0.532701 0.865709 0.326511 O\n0.032287 0.865792 0.826488 O\n0.333572 0.141634 0.327140 O\n0.833643 0.141787 0.827100 O\n0.807418 0.339428 0.327066 O\n0.306859 0.339475 0.826617 O\n0.560693 0.645687 0.079762 O\n0.058000 0.641039 0.577029 O\n0.078802 0.356174 0.080392 O\n0.584610 0.359109 0.579651 O\n0.285170 0.844678 0.077614 O\n0.784926 0.844461 0.577714 O\n0.772661 0.607213 0.011666 O\n0.266548 0.603974 0.512878 O\n0.835982 0.216124 0.012394 O\n0.336344 0.216351 0.512533 O\n0.383097 0.149944 0.012631 O\n0.882229 0.147157 0.513458 O\n0.632291 0.721700 0.263671 O\n0.132383 0.721526 0.763472 O\n0.088752 0.103956 0.264247 O\n0.589615 0.103982 0.763827 O\n0.015225 0.646982 0.264050 O\n0.515085 0.647106 0.763908 O\n0.281155 0.853611 0.321114 O\n0.781428 0.855095 0.820303 O\n0.573738 0.397908 0.320419 O\n0.073685 0.397882 0.820359 O\n0.824864 0.106454 0.321197 O\n0.324984 0.106654 0.821136 O\n0.576039 0.900880 0.071896 O\n0.074471 0.896871 0.571286 O\n0.314958 0.342198 0.075375 O\n0.825194 0.351513 0.571689 O\n0.032756 0.612858 0.074984 O\n0.532636 0.612851 0.574763 O\n",
"nsites": 180,
"nelements": 5,
"elements": [
"Ca",
"In",
"P",
"Pb",
"O"
],
"chemical_system": "Ca-In-O-P-Pb",
"density": 3.45361406677364,
"density_atomic": 0.07394687258426282,
"volume": 2434.18002289264,
"volume_molar": 8.143874851688613,
"formula_full": "Ca33 In4 P28 Pb3 O112",
"formula_reduced": "Ca33In4P28Pb3O112",
"formula_anonymous": "A3B4C28D33E112",
"energy": -1361.61110505,
"energy_per_atom": -7.564506139166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1284.66710505,
"band_gap": 4.0556,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.786000Z",
"spacegroup": 1
},
{
"id": "mp-704255",
"created_at": "2022-09-04T14:40:19.259110Z",
"structure_string": "Mn8 Fe12 Sn8 C76 O76\n1.0\n9.578929 0.000000 -1.014761\n0.000000 11.411487 0.000000\n0.001511 0.000000 27.928081\nMn Fe Sn C O\n8 12 8 76 76\ndirect\n0.282526 0.055680 0.583691 Mn\n0.217474 0.555680 0.916309 Mn\n0.753899 0.425945 0.661460 Mn\n0.246101 0.574055 0.338540 Mn\n0.746101 0.925945 0.838540 Mn\n0.782526 0.444320 0.083691 Mn\n0.717474 0.944320 0.416309 Mn\n0.253899 0.074055 0.161460 Mn\n0.104640 0.178760 0.373118 Fe\n0.912852 0.342619 0.414387 Fe\n0.587148 0.842619 0.085613 Fe\n0.895360 0.821240 0.626882 Fe\n0.872183 0.272094 0.317303 Fe\n0.372183 0.227906 0.817303 Fe\n0.127817 0.727906 0.682697 Fe\n0.604640 0.321240 0.873118 Fe\n0.627817 0.772094 0.182697 Fe\n0.412852 0.157381 0.914387 Fe\n0.395360 0.678760 0.126882 Fe\n0.087148 0.657381 0.585613 Fe\n0.916255 0.601903 0.644603 Sn\n0.583745 0.101903 0.855397 Sn\n0.146382 0.868380 0.610586 Sn\n0.646382 0.631620 0.110586 Sn\n0.083745 0.398097 0.355397 Sn\n0.353618 0.368380 0.889414 Sn\n0.853618 0.131620 0.389414 Sn\n0.416255 0.898097 0.144603 Sn\n0.696774 0.308407 0.822183 C\n0.314701 0.141668 0.106488 C\n0.685299 0.858332 0.893512 C\n0.539691 0.126713 0.964034 C\n0.758782 0.804653 0.579208 C\n0.241218 0.195347 0.420792 C\n0.114964 0.996226 0.121844 C\n0.562585 0.008811 0.379816 C\n0.189949 0.198366 0.817860 C\n0.638208 0.304248 0.672095 C\n0.227067 0.689659 0.551618 C\n0.325942 0.976648 0.528384 C\n0.810051 0.801634 0.182140 C\n0.039691 0.373287 0.464034 C\n0.405376 0.122255 0.773352 C\n0.437415 0.991189 0.620184 C\n0.129186 0.850678 0.722227 C\n0.602724 0.475548 0.873157 C\n0.689949 0.301634 0.317860 C\n0.905802 0.357089 0.698477 C\n0.460309 0.873287 0.035966 C\n0.905376 0.377745 0.273352 C\n0.629186 0.649322 0.222227 C\n0.272933 0.189659 0.948382 C\n0.062585 0.491189 0.879816 C\n0.741218 0.304653 0.920792 C\n0.789403 0.010143 0.784288 C\n0.289403 0.489857 0.284288 C\n0.960309 0.626713 0.535966 C\n0.303226 0.691593 0.177817 C\n0.102724 0.024452 0.373157 C\n0.772933 0.310341 0.448382 C\n0.614386 0.401923 0.049002 C\n0.385036 0.496226 0.378156 C\n0.614964 0.503774 0.621844 C\n0.937415 0.508811 0.120184 C\n0.405802 0.142911 0.198477 C\n0.814701 0.358332 0.606488 C\n0.885614 0.901923 0.450998 C\n0.151853 0.515769 0.602100 C\n0.710597 0.510143 0.715712 C\n0.348147 0.015769 0.897900 C\n0.397276 0.524452 0.126843 C\n0.094624 0.622255 0.726648 C\n0.594198 0.857089 0.801523 C\n0.094198 0.642911 0.301523 C\n0.727067 0.810341 0.051618 C\n0.310051 0.698366 0.682140 C\n0.878571 0.312664 0.068342 C\n0.594624 0.877745 0.226648 C\n0.196774 0.191593 0.322183 C\n0.803226 0.808407 0.677817 C\n0.378571 0.187336 0.568342 C\n0.138208 0.195752 0.172095 C\n0.361792 0.695752 0.327905 C\n0.621429 0.812664 0.431658 C\n0.272688 0.628773 0.861369 C\n0.370814 0.350678 0.777773 C\n0.897276 0.975548 0.626843 C\n0.227312 0.128773 0.638631 C\n0.185299 0.641668 0.393512 C\n0.258782 0.695347 0.079208 C\n0.861792 0.804248 0.827905 C\n0.848147 0.484231 0.397900 C\n0.210597 0.989857 0.215712 C\n0.870814 0.149322 0.277773 C\n0.651853 0.984231 0.102100 C\n0.385614 0.598077 0.950998 C\n0.174058 0.476648 0.971616 C\n0.825942 0.523352 0.028384 C\n0.885036 0.003774 0.878156 C\n0.121429 0.687336 0.931658 C\n0.674058 0.023352 0.471616 C\n0.727312 0.371227 0.138631 C\n0.772688 0.871227 0.361369 C\n0.114386 0.098077 0.549002 C\n0.193383 0.176909 0.671753 O\n0.199252 0.422936 0.610740 O\n0.971455 0.048744 0.903393 O\n0.086744 0.559482 0.759573 O\n0.528545 0.548744 0.596607 O\n0.699252 0.077064 0.110740 O\n0.928943 0.821973 0.183219 O\n0.260077 0.191263 0.288638 O\n0.167006 0.700531 0.048475 O\n0.800748 0.577064 0.389260 O\n0.681273 0.304998 0.472561 O\n0.120511 0.393786 0.496969 O\n0.028545 0.951256 0.096607 O\n0.806617 0.823091 0.328247 O\n0.379851 0.422818 0.129011 O\n0.648500 0.065582 0.507206 O\n0.071057 0.178027 0.816782 O\n0.879489 0.606214 0.503031 O\n0.571057 0.321973 0.316781 O\n0.300748 0.922936 0.889260 O\n0.685183 0.560221 0.749539 O\n0.314817 0.439779 0.250461 O\n0.471455 0.451256 0.403393 O\n0.814817 0.060221 0.750461 O\n0.879851 0.077182 0.629011 O\n0.851500 0.565582 0.992794 O\n0.818727 0.804998 0.027439 O\n0.913256 0.440518 0.240427 O\n0.620511 0.106214 0.996969 O\n0.064023 0.272691 0.178246 O\n0.534870 0.953233 0.642412 O\n0.760077 0.308737 0.788638 O\n0.351500 0.934418 0.492794 O\n0.739923 0.808737 0.711362 O\n0.628324 0.573449 0.250146 O\n0.935977 0.727309 0.821754 O\n0.511273 0.376838 0.026351 O\n0.940947 0.230047 0.059994 O\n0.646690 0.817220 0.927461 O\n0.440947 0.269953 0.559994 O\n0.002052 0.687903 0.279201 O\n0.318727 0.695002 0.527439 O\n0.148500 0.434418 0.007206 O\n0.965130 0.453232 0.857588 O\n0.988727 0.876838 0.473649 O\n0.488727 0.623162 0.973649 O\n0.185183 0.939779 0.249539 O\n0.997948 0.312097 0.720799 O\n0.465130 0.046767 0.357588 O\n0.871676 0.073450 0.249854 O\n0.413256 0.059482 0.740427 O\n0.059053 0.769953 0.940006 O\n0.559053 0.730047 0.440006 O\n0.502052 0.812097 0.779201 O\n0.620149 0.577182 0.870989 O\n0.853310 0.317220 0.572539 O\n0.564023 0.227309 0.678246 O\n0.353310 0.182780 0.072539 O\n0.011273 0.123162 0.526351 O\n0.586744 0.940518 0.259573 O\n0.435977 0.772691 0.321754 O\n0.832994 0.299469 0.951525 O\n0.693383 0.323091 0.171753 O\n0.034870 0.546767 0.142412 O\n0.120149 0.922818 0.370989 O\n0.497948 0.187903 0.220799 O\n0.379489 0.893786 0.003031 O\n0.667006 0.799469 0.548475 O\n0.181273 0.195002 0.972561 O\n0.332994 0.200531 0.451525 O\n0.239923 0.691263 0.211362 O\n0.428943 0.678027 0.683218 O\n0.146690 0.682780 0.427461 O\n0.371676 0.426550 0.749853 O\n0.128324 0.926551 0.750147 O\n0.306617 0.676909 0.828247 O\n",
"nsites": 180,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Sn",
"C",
"O"
],
"chemical_system": "C-Fe-Mn-O-Sn",
"density": 2.2780462020893855,
"density_atomic": 0.058961663307679255,
"volume": 3052.831109270225,
"volume_molar": 10.213654809184574,
"formula_full": "Mn8 Fe12 Sn8 C76 O76",
"formula_reduced": "Mn2Fe3Sn2(CO)19",
"formula_anonymous": "A2B2C3D19E19",
"energy": -1394.73715608,
"energy_per_atom": -7.748539756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1302.10915608,
"band_gap": 2.0032,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0090367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.526000Z",
"spacegroup": 14
},
{
"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-1204115",
"created_at": "2022-09-04T14:47:10.392757Z",
"structure_string": "Cd8 H72 C32 O68\n1.0\n-7.067156 0.000000 1.169430\n-0.020240 0.000000 -16.329076\n0.000000 -16.219973 0.000000\nCd H C O\n8 72 32 68\ndirect\n0.511816 0.551269 0.243598 Cd\n0.011816 0.051269 0.256402 Cd\n0.488184 0.448731 0.756402 Cd\n0.988184 0.948731 0.743598 Cd\n0.475780 0.751726 0.549498 Cd\n0.975780 0.251726 0.950502 Cd\n0.524220 0.248274 0.450502 Cd\n0.024220 0.748274 0.049498 Cd\n0.875597 0.829574 0.510668 H\n0.375597 0.329574 0.989332 H\n0.124403 0.170426 0.489332 H\n0.624403 0.670426 0.010668 H\n0.867396 0.802862 0.606489 H\n0.367396 0.302862 0.893511 H\n0.132604 0.197138 0.393511 H\n0.632604 0.697138 0.106489 H\n0.088294 0.689868 0.487155 H\n0.588294 0.189868 0.012845 H\n0.911706 0.310132 0.512845 H\n0.411706 0.810132 0.987155 H\n0.075422 0.666975 0.584953 H\n0.575422 0.166975 0.915047 H\n0.924578 0.333025 0.415047 H\n0.424578 0.833025 0.084953 H\n0.529214 0.600704 0.618494 H\n0.029214 0.100704 0.881506 H\n0.470786 0.399296 0.381506 H\n0.970786 0.899296 0.118494 H\n0.437176 0.580829 0.529988 H\n0.937176 0.080829 0.970012 H\n0.562824 0.419171 0.470012 H\n0.062824 0.919171 0.029988 H\n0.428736 0.902655 0.467763 H\n0.928736 0.402655 0.032237 H\n0.571264 0.097345 0.532237 H\n0.071264 0.597345 0.967763 H\n0.273351 0.894626 0.538643 H\n0.773351 0.394626 0.961357 H\n0.726649 0.105374 0.461357 H\n0.226649 0.605374 0.038643 H\n0.784949 0.611485 0.369041 H\n0.284949 0.111485 0.130959 H\n0.215051 0.388515 0.630959 H\n0.715051 0.888515 0.869041 H\n0.588821 0.635832 0.391935 H\n0.088821 0.135832 0.108065 H\n0.411179 0.364168 0.608065 H\n0.911179 0.864168 0.891935 H\n0.207926 0.567779 0.355811 H\n0.707926 0.067779 0.144189 H\n0.792074 0.432221 0.644189 H\n0.292074 0.932221 0.855811 H\n0.137908 0.485161 0.309979 H\n0.637908 0.985161 0.190021 H\n0.862092 0.514839 0.690021 H\n0.362092 0.014839 0.809979 H\n0.426242 0.472094 0.092678 H\n0.926242 0.972094 0.407322 H\n0.573758 0.527906 0.907322 H\n0.073758 0.027906 0.592678 H\n0.232025 0.493148 0.122693 H\n0.732025 0.993148 0.377307 H\n0.767975 0.506852 0.877307 H\n0.267975 0.006852 0.622693 H\n0.906147 0.607839 0.193001 H\n0.406147 0.107839 0.306999 H\n0.093853 0.392161 0.806999 H\n0.593853 0.892161 0.693001 H\n0.879758 0.510259 0.174647 H\n0.379758 0.010259 0.325353 H\n0.120242 0.489741 0.825353 H\n0.620242 0.989741 0.674647 H\n0.743177 0.535253 0.510798 H\n0.243177 0.035253 0.989202 H\n0.256823 0.464747 0.489202 H\n0.756823 0.964747 0.010798 H\n0.851708 0.465572 0.475910 H\n0.351708 0.965572 0.024090 H\n0.148292 0.534428 0.524090 H\n0.648292 0.034428 0.975910 H\n0.503575 0.770588 0.342514 C\n0.003575 0.270588 0.157486 C\n0.496425 0.229412 0.657486 C\n0.996425 0.729412 0.842514 C\n0.501154 0.858722 0.324722 C\n0.001154 0.358722 0.175278 C\n0.498846 0.141278 0.675278 C\n0.998846 0.641278 0.824722 C\n0.515670 0.842364 0.235825 C\n0.015670 0.342364 0.264175 C\n0.484330 0.157636 0.764175 C\n0.984330 0.657636 0.735825 C\n0.517694 0.753881 0.253579 C\n0.017694 0.253881 0.246421 C\n0.482306 0.246119 0.746421 C\n0.982306 0.746119 0.753579 C\n0.484366 0.737973 0.754030 C\n0.984366 0.237973 0.745970 C\n0.515634 0.262027 0.245970 C\n0.015634 0.762027 0.254030 C\n0.491909 0.650078 0.769965 C\n0.991909 0.150078 0.730035 C\n0.508091 0.349922 0.230035 C\n0.008091 0.849922 0.269965 C\n0.495517 0.665375 0.859618 C\n0.995517 0.165375 0.640382 C\n0.504483 0.334625 0.140382 C\n0.004483 0.834625 0.359618 C\n0.488823 0.754324 0.843764 C\n0.988823 0.254324 0.656236 C\n0.511177 0.245676 0.156236 C\n0.011177 0.745676 0.343764 C\n0.499966 0.725903 0.406459 O\n0.999966 0.225903 0.093541 O\n0.500034 0.274097 0.593541 O\n0.000034 0.774097 0.906459 O\n0.492710 0.923110 0.367545 O\n0.992710 0.423110 0.132455 O\n0.507290 0.076890 0.632455 O\n0.007290 0.576890 0.867545 O\n0.525066 0.886097 0.171818 O\n0.025066 0.386097 0.328182 O\n0.474934 0.113903 0.828182 O\n0.974934 0.613903 0.671818 O\n0.530999 0.691706 0.209024 O\n0.030999 0.191706 0.290976 O\n0.469001 0.308294 0.790976 O\n0.969001 0.808294 0.709024 O\n0.480570 0.782931 0.690612 O\n0.980570 0.282931 0.809388 O\n0.519430 0.217069 0.309388 O\n0.019430 0.717069 0.190612 O\n0.499704 0.588150 0.723474 O\n0.999704 0.088150 0.776526 O\n0.500296 0.411850 0.276526 O\n0.000296 0.911850 0.223474 O\n0.507736 0.621757 0.923132 O\n0.007736 0.121757 0.576868 O\n0.492264 0.378243 0.076868 O\n0.992264 0.878243 0.423132 O\n0.493273 0.818004 0.887878 O\n0.993273 0.318004 0.612122 O\n0.506727 0.181996 0.112122 O\n0.006727 0.681996 0.387878 O\n0.798414 0.796499 0.553539 O\n0.298414 0.296499 0.946461 O\n0.201586 0.203501 0.446461 O\n0.701586 0.703501 0.053539 O\n0.162641 0.685431 0.538560 O\n0.662641 0.185431 0.961440 O\n0.837359 0.314569 0.461440 O\n0.337359 0.814569 0.038560 O\n0.544589 0.615608 0.558853 O\n0.044589 0.115608 0.941147 O\n0.455411 0.384392 0.441147 O\n0.955411 0.884392 0.058853 O\n0.399651 0.882777 0.525476 O\n0.899651 0.382777 0.974524 O\n0.600349 0.117223 0.474524 O\n0.100349 0.617223 0.025476 O\n0.648516 0.588223 0.371875 O\n0.148516 0.088223 0.128125 O\n0.351484 0.411777 0.628125 O\n0.851484 0.911777 0.871875 O\n0.210150 0.542342 0.301225 O\n0.710150 0.042342 0.198775 O\n0.789850 0.457658 0.698775 O\n0.289850 0.957658 0.801225 O\n0.365127 0.519172 0.114327 O\n0.865127 0.019172 0.385673 O\n0.634873 0.480828 0.885673 O\n0.134873 0.980828 0.614327 O\n0.813362 0.555950 0.191537 O\n0.313362 0.055950 0.308463 O\n0.186638 0.444050 0.808463 O\n0.686638 0.944050 0.691537 O\n0.766599 0.478253 0.519300 O\n0.266599 0.978253 0.980700 O\n0.233401 0.521747 0.480700 O\n0.733401 0.021747 0.019300 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.1678711940586797,
"density_atomic": 0.09614507055945201,
"volume": 1872.1708658864177,
"volume_molar": 6.263598045077273,
"formula_full": "Cd8 H72 C32 O68",
"formula_reduced": "Cd2H18C8O17",
"formula_anonymous": "A2B8C17D18",
"energy": -1087.53520039,
"energy_per_atom": -6.041862224388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1040.81920039,
"band_gap": 2.7825,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.258000Z",
"spacegroup": 14
},
{
"id": "mp-705569",
"created_at": "2022-09-04T14:47:28.488248Z",
"structure_string": "Ni4 B72 H88 C16\n1.0\n10.560517 0.000000 0.000000\n0.000000 12.348231 0.000000\n0.000000 5.198459 12.569983\nNi B H C\n4 72 88 16\ndirect\n0.564928 0.743255 0.744432 Ni\n0.064928 0.256745 0.755568 Ni\n0.435072 0.256745 0.255568 Ni\n0.935072 0.743255 0.244432 Ni\n0.704637 0.607665 0.856430 B\n0.204637 0.392335 0.643570 B\n0.295363 0.392335 0.143570 B\n0.795363 0.607665 0.356430 B\n0.862058 0.648205 0.808148 B\n0.362058 0.351795 0.691852 B\n0.137942 0.351795 0.191852 B\n0.637942 0.648205 0.308148 B\n0.818888 0.803716 0.695510 B\n0.318888 0.196284 0.804490 B\n0.181112 0.196284 0.304490 B\n0.681112 0.803716 0.195510 B\n0.629985 0.873646 0.795748 B\n0.129985 0.126354 0.704252 B\n0.370015 0.126354 0.204252 B\n0.870015 0.873646 0.295748 B\n0.635190 0.722883 0.893554 B\n0.135190 0.277117 0.606446 B\n0.364810 0.277117 0.106446 B\n0.864810 0.722883 0.393554 B\n0.797896 0.675647 0.919356 B\n0.297896 0.324353 0.580644 B\n0.202104 0.324353 0.080644 B\n0.702104 0.675647 0.419356 B\n0.758760 0.823385 0.886947 B\n0.258760 0.176615 0.613053 B\n0.241240 0.176615 0.113053 B\n0.741240 0.823385 0.386947 B\n0.414819 0.850937 0.652797 B\n0.914819 0.149063 0.847203 B\n0.585181 0.149063 0.347203 B\n0.085181 0.850937 0.152797 B\n0.320622 0.798443 0.571679 B\n0.820622 0.201557 0.928321 B\n0.679378 0.201557 0.428321 B\n0.179378 0.798443 0.071679 B\n0.364137 0.653329 0.596590 B\n0.864137 0.346671 0.903410 B\n0.635863 0.346671 0.403410 B\n0.135863 0.653329 0.096590 B\n0.423194 0.615004 0.815951 B\n0.923194 0.384996 0.684049 B\n0.576806 0.384996 0.184049 B\n0.076806 0.615004 0.315951 B\n0.377010 0.763766 0.793680 B\n0.877010 0.236234 0.706320 B\n0.622990 0.236234 0.206320 B\n0.122990 0.763766 0.293680 B\n0.258681 0.804085 0.691438 B\n0.758681 0.195915 0.808562 B\n0.741319 0.195915 0.308562 B\n0.241319 0.804085 0.191438 B\n0.263403 0.657716 0.790757 B\n0.763403 0.342284 0.709243 B\n0.736597 0.342284 0.209243 B\n0.236597 0.657716 0.290757 B\n0.886529 0.787237 0.819219 B\n0.386529 0.212763 0.680781 B\n0.113471 0.212763 0.180781 B\n0.613471 0.787237 0.319219 B\n0.790191 0.912316 0.752149 B\n0.290191 0.087684 0.747851 B\n0.209809 0.087684 0.247851 B\n0.709809 0.912316 0.252149 B\n0.225889 0.681545 0.657459 B\n0.725889 0.318455 0.842541 B\n0.774111 0.318455 0.342541 B\n0.274111 0.681545 0.157459 B\n0.329544 0.564373 0.730341 B\n0.829544 0.435627 0.769659 B\n0.670456 0.435627 0.269659 B\n0.170456 0.564373 0.230341 B\n0.720451 0.602412 0.687051 H\n0.220451 0.397588 0.812949 H\n0.279549 0.397588 0.312949 H\n0.779549 0.602412 0.187051 H\n0.658087 0.934202 0.605447 H\n0.158087 0.065798 0.894553 H\n0.341913 0.065798 0.394553 H\n0.841913 0.934202 0.105447 H\n0.663169 0.511506 0.886930 H\n0.163169 0.488494 0.613070 H\n0.336831 0.488494 0.113070 H\n0.836831 0.511506 0.386930 H\n0.966653 0.608314 0.830157 H\n0.466653 0.391686 0.669843 H\n0.033347 0.391686 0.169843 H\n0.533347 0.608314 0.330157 H\n0.868769 0.809614 0.615064 H\n0.368769 0.190386 0.884936 H\n0.131231 0.190386 0.384936 H\n0.631231 0.809614 0.115064 H\n0.557601 0.946185 0.798545 H\n0.057601 0.053815 0.701455 H\n0.442399 0.053815 0.201455 H\n0.942399 0.946185 0.298545 H\n0.560523 0.688628 0.964823 H\n0.060523 0.311372 0.535177 H\n0.439477 0.311372 0.035177 H\n0.939477 0.688628 0.464823 H\n0.834965 0.617704 0.007197 H\n0.334965 0.382296 0.492803 H\n0.165035 0.382296 0.992803 H\n0.665035 0.617704 0.507197 H\n0.994700 0.805779 0.832564 H\n0.494700 0.194221 0.667436 H\n0.005300 0.194221 0.167436 H\n0.505300 0.805779 0.332564 H\n0.832338 0.008886 0.718940 H\n0.332338 0.991114 0.781060 H\n0.167662 0.991114 0.281060 H\n0.667662 0.008886 0.218940 H\n0.772026 0.862966 0.953976 H\n0.272026 0.137034 0.546024 H\n0.227974 0.137034 0.046024 H\n0.727974 0.862966 0.453976 H\n0.543271 0.774325 0.542108 H\n0.043271 0.225675 0.957892 H\n0.456729 0.225675 0.457892 H\n0.956729 0.774325 0.042108 H\n0.547418 0.563024 0.686984 H\n0.047418 0.436976 0.813016 H\n0.452582 0.436976 0.313016 H\n0.952582 0.563024 0.186984 H\n0.444666 0.951183 0.615202 H\n0.944666 0.048817 0.884798 H\n0.555334 0.048817 0.384798 H\n0.055334 0.951183 0.115202 H\n0.297838 0.862907 0.482907 H\n0.797838 0.137093 0.017093 H\n0.702162 0.137093 0.517093 H\n0.202162 0.862907 0.982907 H\n0.379504 0.613157 0.530996 H\n0.879504 0.386843 0.969004 H\n0.620496 0.386843 0.469004 H\n0.120496 0.613157 0.030996 H\n0.454406 0.538826 0.896701 H\n0.954406 0.461174 0.603299 H\n0.545594 0.461174 0.103299 H\n0.045594 0.538826 0.396701 H\n0.372431 0.802341 0.861388 H\n0.872431 0.197659 0.638612 H\n0.627569 0.197659 0.138612 H\n0.127569 0.802341 0.361388 H\n0.179478 0.873196 0.691306 H\n0.679479 0.126804 0.808694 H\n0.820522 0.126804 0.308694 H\n0.320522 0.873196 0.191306 H\n0.122422 0.663470 0.632147 H\n0.622422 0.336530 0.867853 H\n0.877578 0.336530 0.367853 H\n0.377578 0.663470 0.132147 H\n0.380908 0.382396 0.829913 H\n0.880908 0.617604 0.670087 H\n0.619092 0.617604 0.170087 H\n0.119092 0.382396 0.329913 H\n0.187432 0.622370 0.860794 H\n0.687432 0.377630 0.639206 H\n0.812568 0.377630 0.139206 H\n0.312568 0.622370 0.360794 H\n0.808556 0.574303 0.731590 C\n0.308556 0.425697 0.768410 C\n0.191444 0.425697 0.268410 C\n0.691444 0.574303 0.231590 C\n0.688676 0.872133 0.683256 C\n0.188676 0.127867 0.816744 C\n0.311324 0.127867 0.316744 C\n0.811324 0.872133 0.183256 C\n0.471461 0.752418 0.604731 C\n0.971461 0.247582 0.895269 C\n0.528539 0.247582 0.395269 C\n0.028539 0.752418 0.104731 C\n0.476226 0.622045 0.695307 C\n0.976226 0.377955 0.804693 C\n0.523774 0.377955 0.304693 C\n0.023774 0.622045 0.195307 C\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ni",
"B",
"H",
"C"
],
"chemical_system": "B-C-H-Ni",
"density": 1.3109033680508078,
"density_atomic": 0.10981151656639815,
"volume": 1639.1723348175599,
"volume_molar": 5.484070294538442,
"formula_full": "Ni4 B72 H88 C16",
"formula_reduced": "NiB18(H11C2)2",
"formula_anonymous": "AB4C18D22",
"energy": -957.07170137,
"energy_per_atom": -5.317065007611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -957.07170137,
"band_gap": 1.5217,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.191000Z",
"spacegroup": 14
},
{
"id": "mp-1198193",
"created_at": "2022-09-04T14:42:10.209630Z",
"structure_string": "Nb10 H100 C24 N6 O42\n1.0\n11.168117 0.000000 0.000000\n0.602800 12.360875 0.000000\n4.973547 0.733537 12.564239\nNb H C N O\n10 100 24 6 42\ndirect\n0.644676 0.465409 0.017482 Nb\n0.355324 0.534591 0.982518 Nb\n0.521905 0.726789 0.046045 Nb\n0.478095 0.273211 0.953955 Nb\n0.648016 0.631273 0.802224 Nb\n0.351984 0.368727 0.197776 Nb\n0.520501 0.558501 0.261345 Nb\n0.479499 0.441499 0.738655 Nb\n0.763705 0.369649 0.774435 Nb\n0.236295 0.630351 0.225565 Nb\n0.986513 0.048633 0.312149 H\n0.013487 0.951367 0.687851 H\n0.903436 0.951161 0.388655 H\n0.096564 0.048839 0.611345 H\n0.710180 0.115626 0.253249 H\n0.289820 0.884374 0.746751 H\n0.777394 0.064113 0.332901 H\n0.222606 0.935887 0.667099 H\n0.716798 0.128540 0.066346 H\n0.283202 0.871460 0.933654 H\n0.653981 0.231028 0.126541 H\n0.346019 0.768972 0.873459 H\n0.601663 0.672458 0.574647 H\n0.398337 0.327542 0.425353 H\n0.610020 0.658248 0.457508 H\n0.389980 0.341752 0.542492 H\n0.174752 0.055935 0.157127 H\n0.825248 0.944065 0.842873 H\n0.172789 0.152618 0.228562 H\n0.827211 0.847382 0.771438 H\n0.342391 0.014802 0.031577 H\n0.657609 0.985198 0.968423 H\n0.299637 0.896934 0.089247 H\n0.700363 0.103066 0.910753 H\n0.941329 0.760573 0.385434 H\n0.058671 0.239427 0.614566 H\n0.787904 0.772742 0.447709 H\n0.212096 0.227258 0.552291 H\n0.319252 0.126020 0.382611 H\n0.680748 0.873980 0.617389 H\n0.327249 0.041380 0.494197 H\n0.672751 0.958620 0.505803 H\n0.472589 0.094087 0.395049 H\n0.527411 0.905913 0.604951 H\n0.398068 0.059131 0.207831 H\n0.601932 0.940869 0.792169 H\n0.550759 0.028352 0.218906 H\n0.449241 0.971648 0.781094 H\n0.467020 0.924121 0.186414 H\n0.532980 0.075879 0.813586 H\n0.210163 0.907794 0.453662 H\n0.789837 0.092206 0.546338 H\n0.206114 0.982744 0.336858 H\n0.793886 0.017256 0.663142 H\n0.273651 0.847342 0.325971 H\n0.726349 0.152658 0.674029 H\n0.566266 0.915098 0.364332 H\n0.433734 0.084902 0.635668 H\n0.424860 0.865095 0.468929 H\n0.575140 0.134905 0.531071 H\n0.477516 0.808487 0.340100 H\n0.522484 0.191513 0.659900 H\n0.665068 0.393022 0.402170 H\n0.334932 0.606978 0.597830 H\n0.728653 0.255863 0.395690 H\n0.271347 0.744137 0.604310 H\n0.696195 0.330127 0.514010 H\n0.303805 0.669873 0.485990 H\n0.951432 0.224033 0.393791 H\n0.048568 0.775967 0.606209 H\n0.047048 0.338673 0.388376 H\n0.952952 0.661327 0.611624 H\n0.913332 0.302798 0.508463 H\n0.086668 0.697202 0.491537 H\n0.822765 0.485014 0.507202 H\n0.177235 0.514986 0.492798 H\n0.958566 0.520460 0.387581 H\n0.041434 0.479540 0.612419 H\n0.795912 0.541598 0.391559 H\n0.204088 0.458402 0.608441 H\n0.844064 0.433083 0.236523 H\n0.155936 0.566917 0.763477 H\n0.007907 0.415812 0.232726 H\n0.992093 0.584188 0.767274 H\n0.913902 0.299818 0.238612 H\n0.086098 0.700182 0.761388 H\n0.029831 0.365162 0.851537 H\n0.970169 0.634838 0.148463 H\n0.199057 0.351365 0.831689 H\n0.800943 0.648635 0.168311 H\n0.137333 0.291043 0.743164 H\n0.862667 0.708957 0.256836 H\n0.287269 0.171921 0.862496 H\n0.712731 0.828079 0.137504 H\n0.180191 0.060050 0.912601 H\n0.819809 0.939950 0.087399 H\n0.218355 0.113340 0.777838 H\n0.781645 0.886660 0.222162 H\n0.955237 0.084884 0.944249 H\n0.044763 0.915116 0.055751 H\n0.891067 0.215609 0.921161 H\n0.108933 0.784391 0.078839 H\n0.991471 0.140550 0.810247 H\n0.008529 0.859450 0.189753 H\n0.148851 0.284937 0.006669 H\n0.851149 0.715063 0.993331 H\n0.977620 0.290517 0.034224 H\n0.022380 0.709483 0.965776 H\n0.055001 0.166713 0.059458 H\n0.944999 0.833287 0.940542 H\n0.376212 0.064859 0.409843 C\n0.623788 0.935141 0.590157 C\n0.456328 0.996227 0.231510 C\n0.543672 0.003773 0.768490 C\n0.260530 0.922211 0.367662 C\n0.739470 0.077789 0.632338 C\n0.470831 0.881778 0.382840 C\n0.529169 0.118222 0.617160 C\n0.727844 0.335426 0.426962 C\n0.272156 0.664574 0.573038 C\n0.950174 0.305343 0.421272 C\n0.049826 0.694657 0.578728 C\n0.860370 0.489861 0.419977 C\n0.139630 0.510139 0.580023 C\n0.910884 0.382540 0.263493 C\n0.089116 0.617460 0.736507 C\n0.116503 0.312872 0.824860 C\n0.883497 0.687128 0.175140 C\n0.202667 0.133312 0.859310 C\n0.797333 0.866688 0.140690 C\n0.973209 0.159049 0.892490 C\n0.026791 0.840951 0.107510 C\n0.066035 0.240388 0.007338 C\n0.933965 0.759612 0.992662 C\n0.390817 0.965919 0.347851 N\n0.609183 0.034081 0.652149 N\n0.862361 0.378045 0.382887 N\n0.137639 0.621955 0.617113 N\n0.089809 0.211035 0.895932 N\n0.910191 0.788965 0.104068 N\n0.537679 0.327814 0.076996 O\n0.462321 0.672186 0.923004 O\n0.912944 0.310100 0.692162 O\n0.087056 0.689900 0.307838 O\n0.716031 0.760502 0.750104 O\n0.283969 0.239498 0.249896 O\n0.581594 0.859197 0.996168 O\n0.418406 0.140803 0.003832 O\n0.581274 0.573614 0.364365 O\n0.418726 0.426386 0.635635 O\n0.789158 0.399233 0.918150 O\n0.210842 0.600767 0.081850 O\n0.676252 0.486735 0.141783 O\n0.323748 0.513265 0.858217 O\n0.791585 0.529821 0.744704 O\n0.208415 0.470179 0.255296 O\n0.341536 0.756173 0.134776 O\n0.658464 0.243827 0.865224 O\n0.343706 0.623656 0.313223 O\n0.656294 0.376344 0.686777 O\n0.556731 0.590338 0.712125 O\n0.443269 0.409662 0.287875 O\n0.577242 0.694497 0.165289 O\n0.422758 0.305503 0.834711 O\n0.674541 0.620106 0.952766 O\n0.325459 0.379894 0.047234 O\n0.448442 0.539831 0.100538 O\n0.551558 0.460169 0.899462 O\n0.904633 0.030708 0.372064 O\n0.095367 0.969292 0.627936 O\n0.692910 0.085044 0.326488 O\n0.307090 0.914956 0.673512 O\n0.718632 0.173055 0.123365 O\n0.281368 0.826945 0.876635 O\n0.630957 0.708238 0.502562 O\n0.369043 0.291762 0.497438 O\n0.116598 0.102911 0.211651 O\n0.883402 0.897089 0.788349 O\n0.272769 0.960468 0.052922 O\n0.727231 0.039532 0.947078 O\n0.869396 0.812725 0.415748 O\n0.130604 0.187275 0.584252 O\n",
"nsites": 182,
"nelements": 5,
"elements": [
"Nb",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Nb-O",
"density": 1.9857273983020798,
"density_atomic": 0.10493153577291979,
"volume": 1734.464273865795,
"volume_molar": 5.739114285940113,
"formula_full": "Nb10 H100 C24 N6 O42",
"formula_reduced": "Nb5H50C12(NO7)3",
"formula_anonymous": "A3B5C12D21E50",
"energy": -1103.90698831,
"energy_per_atom": -6.0654230126923085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.88698831,
"band_gap": 3.5747,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.224000Z",
"spacegroup": 2
}
]
}