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=105",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=103",
"results": [
{
"id": "mp-1198886",
"created_at": "2022-09-04T14:39:22.960612Z",
"structure_string": "U4 P8 H60 C20 N4 O52\n1.0\n18.153529 0.000000 0.000000\n0.000000 9.207632 0.000000\n0.000000 6.944922 11.077111\nU P H C N O\n4 8 60 20 4 52\ndirect\n0.081114 0.265380 0.735813 U\n0.418886 0.265380 0.235813 U\n0.918886 0.734620 0.264187 U\n0.581114 0.734620 0.764187 U\n0.203883 0.869960 0.844618 P\n0.296117 0.869960 0.344618 P\n0.796117 0.130040 0.155382 P\n0.703883 0.130040 0.655382 P\n0.051108 0.356144 0.421428 P\n0.448892 0.356144 0.921428 P\n0.948892 0.643856 0.578572 P\n0.551108 0.643856 0.078572 P\n0.210476 0.715636 0.648863 H\n0.289524 0.715636 0.148863 H\n0.789524 0.284364 0.351137 H\n0.710476 0.284364 0.851137 H\n0.163122 0.908581 0.613401 H\n0.336878 0.908581 0.113401 H\n0.836878 0.091419 0.386599 H\n0.663122 0.091419 0.886599 H\n0.262116 0.896227 0.626717 H\n0.237884 0.896227 0.126717 H\n0.737884 0.103773 0.373283 H\n0.762116 0.103773 0.873283 H\n0.395104 0.889130 0.878767 H\n0.104896 0.889130 0.378767 H\n0.604896 0.110870 0.121233 H\n0.895104 0.110870 0.621233 H\n0.340457 0.700503 0.971698 H\n0.159543 0.700503 0.471698 H\n0.659543 0.299497 0.028302 H\n0.840457 0.299497 0.528302 H\n0.355686 0.776973 0.814705 H\n0.144314 0.776973 0.314705 H\n0.644314 0.223027 0.185295 H\n0.855686 0.223027 0.685295 H\n0.110659 0.592681 0.114519 H\n0.389341 0.592681 0.614519 H\n0.889341 0.407319 0.885481 H\n0.610659 0.407319 0.385481 H\n0.072098 0.785823 0.990337 H\n0.427902 0.785823 0.490337 H\n0.927902 0.214177 0.009663 H\n0.572098 0.214177 0.509663 H\n0.092359 0.607375 0.973690 H\n0.407641 0.607375 0.473690 H\n0.907641 0.392625 0.026310 H\n0.592359 0.392625 0.526310 H\n0.237618 0.423381 0.331726 H\n0.262382 0.423381 0.831726 H\n0.762382 0.576619 0.668274 H\n0.737618 0.576619 0.168274 H\n0.206877 0.306256 0.485998 H\n0.293123 0.306256 0.985998 H\n0.793123 0.693744 0.514002 H\n0.706877 0.693744 0.014002 H\n0.191601 0.223282 0.389780 H\n0.308399 0.223282 0.889780 H\n0.808399 0.776718 0.610220 H\n0.691601 0.776718 0.110220 H\n0.006776 0.078954 0.321341 H\n0.493224 0.078954 0.821341 H\n0.993224 0.921046 0.678659 H\n0.506776 0.921046 0.178659 H\n0.963183 0.282806 0.265369 H\n0.536817 0.282806 0.765369 H\n0.036817 0.717194 0.734631 H\n0.463183 0.717194 0.234631 H\n0.058772 0.272417 0.234064 H\n0.441228 0.272417 0.734064 H\n0.941228 0.727583 0.765936 H\n0.558772 0.727583 0.265936 H\n0.210299 0.824838 0.660490 C\n0.289701 0.824838 0.160490 C\n0.789701 0.175162 0.339510 C\n0.710299 0.175162 0.839510 C\n0.347871 0.814238 0.880814 C\n0.152129 0.814238 0.380814 C\n0.652129 0.185762 0.119186 C\n0.847871 0.185762 0.619186 C\n0.109116 0.677641 0.016313 C\n0.390884 0.677641 0.516313 C\n0.890884 0.322359 0.983687 C\n0.609116 0.322359 0.483687 C\n0.194774 0.339229 0.393775 C\n0.305226 0.339229 0.893775 C\n0.805226 0.660771 0.606225 C\n0.694774 0.660771 0.106225 C\n0.014469 0.209639 0.300750 C\n0.485531 0.209639 0.800750 C\n0.985531 0.790361 0.699250 C\n0.514469 0.790361 0.199250 C\n0.111152 0.235542 0.968738 N\n0.388848 0.235542 0.468738 N\n0.888848 0.764458 0.031262 N\n0.611152 0.764458 0.531262 N\n0.161162 0.403003 0.673323 O\n0.338838 0.403003 0.173323 O\n0.838838 0.596997 0.326677 O\n0.661162 0.596997 0.826677 O\n0.002481 0.126965 0.804560 O\n0.497519 0.126965 0.304560 O\n0.997519 0.873035 0.195440 O\n0.502481 0.873035 0.695440 O\n0.154205 0.022489 0.778311 O\n0.345795 0.022489 0.278311 O\n0.845795 0.977511 0.221689 O\n0.654205 0.977511 0.721689 O\n0.203172 0.752444 0.789966 O\n0.296828 0.752444 0.289966 O\n0.796828 0.247556 0.210034 O\n0.703172 0.247556 0.710034 O\n0.284606 0.929426 0.846693 O\n0.215394 0.929426 0.346693 O\n0.715394 0.070574 0.153307 O\n0.784606 0.070574 0.653307 O\n0.184361 0.741124 0.980985 O\n0.315639 0.741124 0.480985 O\n0.815639 0.258876 0.019015 O\n0.684361 0.258876 0.519015 O\n0.058955 0.285098 0.555364 O\n0.441045 0.285098 0.055364 O\n0.941045 0.714902 0.444636 O\n0.558955 0.714902 0.944636 O\n0.993796 0.494468 0.354839 O\n0.506204 0.494468 0.854839 O\n0.006204 0.505532 0.645161 O\n0.493796 0.505532 0.145161 O\n0.126486 0.436472 0.351147 O\n0.373514 0.436472 0.851147 O\n0.873514 0.563528 0.648853 O\n0.626486 0.563528 0.148853 O\n0.033566 0.192423 0.414557 O\n0.466434 0.192423 0.914557 O\n0.966434 0.807577 0.585443 O\n0.533566 0.807577 0.085443 O\n0.068585 0.352427 0.886818 O\n0.431415 0.352427 0.386818 O\n0.931415 0.647573 0.113182 O\n0.568585 0.647573 0.613182 O\n0.139363 0.132511 0.940615 O\n0.360637 0.132511 0.440615 O\n0.860637 0.867489 0.059385 O\n0.639363 0.867489 0.559385 O\n0.123997 0.224390 0.064574 O\n0.376003 0.224390 0.564574 O\n0.876003 0.775610 0.935426 O\n0.623997 0.775610 0.435426 O\n",
"nsites": 148,
"nelements": 6,
"elements": [
"U",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-U",
"density": 2.1421777212067434,
"density_atomic": 0.07993301433017161,
"volume": 1851.5503417482873,
"volume_molar": 7.5339843123204675,
"formula_full": "U4 P8 H60 C20 N4 O52",
"formula_reduced": "UP2H15C5NO13",
"formula_anonymous": "ABC2D5E13F15",
"energy": -946.12181988,
"energy_per_atom": -6.392714999189189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -910.39781988,
"band_gap": 2.5868,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0175705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.812000Z",
"spacegroup": 14
},
{
"id": "mp-1247652",
"created_at": "2022-09-04T14:45:16.178711Z",
"structure_string": "Ca32 Mn24 Cr8 O84\n1.0\n10.951522 -0.052073 -0.116135\n-0.069486 15.438185 0.003753\n-0.112295 0.004815 10.955820\nCa Mn Cr O\n32 24 8 84\ndirect\n-0.001061 0.110536 0.507457 Ca\n-0.002152 0.109839 0.006754 Ca\n0.010654 0.624709 0.510613 Ca\n0.018407 0.622256 0.990927 Ca\n0.545478 0.126167 0.479920 Ca\n0.544061 0.129312 0.988554 Ca\n0.529238 0.629188 0.511234 Ca\n0.532066 0.622024 0.974069 Ca\n0.509593 0.386063 0.985082 Ca\n0.498550 0.380750 0.512346 Ca\n0.516355 0.861488 0.985742 Ca\n0.492978 0.867376 0.508530 Ca\n0.963078 0.385860 0.006893 Ca\n0.961072 0.386732 0.500416 Ca\n0.957130 0.880505 0.999242 Ca\n0.969436 0.872746 0.508340 Ca\n0.232040 0.391332 0.248548 Ca\n0.233314 0.402104 0.765849 Ca\n0.227046 0.889318 0.268907 Ca\n0.221065 0.873580 0.736873 Ca\n0.742289 0.377749 0.247195 Ca\n0.730737 0.383445 0.749025 Ca\n0.756126 0.869669 0.253793 Ca\n0.737534 0.867310 0.749321 Ca\n0.226604 0.118825 0.239970 Ca\n0.223574 0.113524 0.736550 Ca\n0.238826 0.625392 0.261185 Ca\n0.264381 0.630623 0.739765 Ca\n0.780709 0.118835 0.254129 Ca\n0.780846 0.119346 0.752004 Ca\n0.782548 0.621371 0.255298 Ca\n0.774402 0.623548 0.756097 Ca\n0.001678 0.500797 0.251337 Mn\n0.996468 0.499014 0.755337 Mn\n0.504920 0.987026 0.235414 Mn\n0.507197 0.992654 0.736932 Mn\n0.505166 0.491080 0.243513 Mn\n0.496432 0.501286 0.748738 Mn\n0.252628 0.514531 0.010103 Mn\n0.237915 0.495948 0.509439 Mn\n0.742628 0.000948 0.997548 Mn\n0.746607 0.998098 0.497276 Mn\n0.751296 0.502958 0.000282 Mn\n0.745883 0.502970 0.501148 Mn\n0.260104 0.756618 0.977383 Mn\n0.250404 0.752032 0.497099 Mn\n0.753949 0.249952 0.002954 Mn\n0.754258 0.249683 0.501635 Mn\n0.753729 0.745562 0.000755 Mn\n0.753186 0.746196 0.505224 Mn\n0.998081 0.751023 0.261314 Mn\n0.997921 0.751157 0.750283 Mn\n0.510268 0.253742 0.253579 Mn\n0.513568 0.247824 0.750504 Mn\n0.518383 0.749468 0.262680 Mn\n0.502380 0.747184 0.747433 Mn\n0.995553 0.997803 0.252974 Cr\n0.995593 0.996003 0.753573 Cr\n0.239168 0.996455 0.014136 Cr\n0.238365 0.002208 0.513194 Cr\n0.267596 0.234835 0.946914 Cr\n0.266876 0.241725 0.446761 Cr\n0.988640 0.253082 0.265177 Cr\n0.986751 0.255226 0.766741 Cr\n0.100561 0.770783 0.607199 O\n0.587057 0.261474 0.091284 O\n0.583984 0.253905 0.587144 O\n0.593784 0.754882 0.108372 O\n0.602899 0.762656 0.603373 O\n0.393298 0.182937 0.354093 O\n0.391689 0.183760 0.856753 O\n0.403499 0.701726 0.365803 O\n0.408905 0.731003 0.896321 O\n0.918473 0.237591 0.420877 O\n0.916602 0.235420 0.921646 O\n0.893816 0.730028 0.406838 O\n0.898713 0.732688 0.901681 O\n0.166049 0.251608 0.305017 O\n0.169262 0.250037 0.813781 O\n0.158793 0.748122 0.336508 O\n0.145001 0.735529 0.850470 O\n0.662138 0.225828 0.351169 O\n0.660687 0.225049 0.854665 O\n0.656832 0.721869 0.354541 O\n0.650004 0.727894 0.855426 O\n0.354729 0.767258 0.641918 O\n0.854635 0.276255 0.150044 O\n0.853859 0.278839 0.652404 O\n0.864942 0.771090 0.142133 O\n0.852766 0.770179 0.648652 O\n0.353718 0.509862 0.164084 O\n0.355891 0.485243 0.639795 O\n0.349071 0.008150 0.165320 O\n0.349944 0.002073 0.663896 O\n0.856435 0.482564 0.147458 O\n0.855762 0.479812 0.647855 O\n0.844596 0.979593 0.142598 O\n0.844601 0.978141 0.644933 O\n0.147505 0.014972 0.359831 O\n0.150295 0.009897 0.861274 O\n0.152407 0.509458 0.355051 O\n0.150821 0.524969 0.861028 O\n0.633515 0.024306 0.345274 O\n0.631083 0.031156 0.849027 O\n0.622701 0.527739 0.360645 O\n0.643386 0.518112 0.856104 O\n0.392895 0.509884 0.903888 O\n0.886440 0.016183 0.393871 O\n0.885068 0.014608 0.895647 O\n0.895966 0.520269 0.390106 O\n0.894449 0.517843 0.899269 O\n0.110339 0.477353 0.105128 O\n0.098245 0.473589 0.617942 O\n0.098802 0.973939 0.107481 O\n0.099714 0.979125 0.608738 O\n0.609039 0.487567 0.104574 O\n0.602594 0.486457 0.611469 O\n0.588443 0.992247 0.082148 O\n0.591848 0.993592 0.582593 O\n0.008460 0.379710 0.288226 O\n0.016137 0.379288 0.801688 O\n0.003025 0.872845 0.292165 O\n0.006386 0.871968 0.793709 O\n0.468610 0.376960 0.298239 O\n0.492364 0.374288 0.773885 O\n0.478295 0.871462 0.289756 O\n0.514591 0.872915 0.778624 O\n0.483952 0.624089 0.719070 O\n0.998429 0.128382 0.216787 O\n0.999117 0.129091 0.720193 O\n0.006585 0.627519 0.212730 O\n0.989924 0.624702 0.717635 O\n0.220201 0.138023 0.030960 O\n0.224671 0.137484 0.532012 O\n0.232828 0.652109 0.055249 O\n0.233159 0.622568 0.525515 O\n0.750154 0.125477 0.042205 O\n0.754344 0.124220 0.538504 O\n0.745487 0.624408 0.040540 O\n0.745564 0.624675 0.543865 O\n0.274538 0.361936 0.485826 O\n0.296687 0.334300 0.017701 O\n0.282925 0.884027 0.470790 O\n0.293917 0.877989 0.990509 O\n0.743510 0.377552 0.461910 O\n0.746875 0.376177 0.964871 O\n0.746033 0.872806 0.463544 O\n0.739876 0.873894 0.965762 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.909929153904707,
"density_atomic": 0.07991027800163457,
"volume": 1852.0771507886966,
"volume_molar": 7.536127905695457,
"formula_full": "Ca32 Mn24 Cr8 O84",
"formula_reduced": "Ca8Mn6Cr2O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1153.75011734,
"energy_per_atom": -7.795608900945947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1040.01811734,
"band_gap": 0.0015,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.824000Z",
"spacegroup": 1
},
{
"id": "mp-1182852",
"created_at": "2022-09-04T14:46:17.177883Z",
"structure_string": "Bi24 N20 O104\n1.0\n13.721075 0.000000 -10.788961\n0.000000 9.203047 0.000000\n0.136367 0.000000 18.369397\nBi N O\n24 20 104\ndirect\n0.046924 0.670334 0.945201 Bi\n0.953076 0.170334 0.554799 Bi\n0.953076 0.329666 0.054799 Bi\n0.046924 0.829666 0.445201 Bi\n0.234795 0.697158 0.914655 Bi\n0.765205 0.197158 0.585345 Bi\n0.765205 0.302842 0.085345 Bi\n0.234795 0.802842 0.414655 Bi\n0.318891 0.643319 0.154329 Bi\n0.681109 0.143319 0.345671 Bi\n0.681109 0.356681 0.845671 Bi\n0.318891 0.856681 0.654329 Bi\n0.098978 0.013338 0.875558 Bi\n0.901022 0.513338 0.624442 Bi\n0.901022 0.986662 0.124442 Bi\n0.098978 0.486662 0.375558 Bi\n0.344474 0.988499 0.079113 Bi\n0.655526 0.488499 0.420887 Bi\n0.655526 0.011501 0.920887 Bi\n0.344474 0.511501 0.579113 Bi\n0.133482 0.983804 0.096663 Bi\n0.866518 0.483804 0.403337 Bi\n0.866518 0.016196 0.903337 Bi\n0.133482 0.516196 0.596663 Bi\n0.141506 0.325325 0.817199 N\n0.858494 0.825325 0.682801 N\n0.858494 0.674675 0.182801 N\n0.141506 0.174675 0.317199 N\n0.042211 0.841050 0.651708 N\n0.957789 0.341050 0.848292 N\n0.957789 0.158950 0.348292 N\n0.042211 0.658950 0.151708 N\n0.227881 0.191993 0.694598 N\n0.772119 0.691993 0.805402 N\n0.772119 0.808007 0.305402 N\n0.227881 0.308007 0.194598 N\n0.430168 0.200226 0.710995 N\n0.569832 0.700226 0.789005 N\n0.569832 0.799774 0.289005 N\n0.430168 0.299774 0.210995 N\n0.400866 0.804222 0.883167 N\n0.599134 0.304222 0.616833 N\n0.599134 0.195778 0.116833 N\n0.400866 0.695778 0.383167 N\n0.090950 0.773083 0.869557 O\n0.909050 0.273083 0.630443 O\n0.909050 0.226917 0.130443 O\n0.090950 0.726917 0.369557 O\n0.343614 0.748283 0.062169 O\n0.656386 0.248283 0.437831 O\n0.656386 0.251717 0.937831 O\n0.343614 0.751717 0.562169 O\n0.173931 0.745336 0.088230 O\n0.826069 0.245336 0.411770 O\n0.826069 0.254664 0.911770 O\n0.173931 0.754664 0.588230 O\n0.194271 0.049836 0.025742 O\n0.805729 0.549836 0.474258 O\n0.805729 0.950164 0.974258 O\n0.194271 0.450164 0.525742 O\n0.019673 0.916431 0.951896 O\n0.980327 0.416431 0.548104 O\n0.980327 0.083569 0.048104 O\n0.019673 0.583569 0.451896 O\n0.241990 0.940802 0.922188 O\n0.758010 0.440802 0.577812 O\n0.758010 0.059198 0.077812 O\n0.241990 0.559198 0.422188 O\n0.196592 0.571105 0.000925 O\n0.803408 0.071105 0.499075 O\n0.803408 0.428895 0.999075 O\n0.196592 0.928895 0.500925 O\n0.321984 0.887844 0.177067 O\n0.678016 0.387844 0.322933 O\n0.678016 0.112156 0.822933 O\n0.321984 0.612156 0.677067 O\n0.167464 0.311702 0.898248 O\n0.832536 0.811702 0.601752 O\n0.832536 0.688298 0.101752 O\n0.167464 0.188298 0.398248 O\n0.135213 0.449927 0.784593 O\n0.864787 0.949927 0.715407 O\n0.864787 0.550073 0.215407 O\n0.135213 0.050073 0.284593 O\n0.121246 0.212464 0.769227 O\n0.878754 0.712464 0.730773 O\n0.878754 0.787536 0.230773 O\n0.121246 0.287536 0.269227 O\n0.083221 0.723237 0.692886 O\n0.916779 0.223237 0.807114 O\n0.916779 0.276763 0.307114 O\n0.083221 0.776763 0.192886 O\n0.042529 0.949287 0.694988 O\n0.957471 0.449287 0.805012 O\n0.957471 0.050713 0.305012 O\n0.042529 0.550713 0.194988 O\n0.998089 0.852957 0.565673 O\n0.001911 0.352957 0.934327 O\n0.001911 0.147043 0.434327 O\n0.998089 0.647043 0.065673 O\n0.285089 0.291658 0.744782 O\n0.714911 0.791658 0.755218 O\n0.714911 0.708342 0.255218 O\n0.285089 0.208342 0.244782 O\n0.246783 0.060700 0.715744 O\n0.753217 0.560700 0.784256 O\n0.753217 0.939300 0.284256 O\n0.246783 0.439300 0.215744 O\n0.146272 0.226901 0.617845 O\n0.853728 0.726901 0.882155 O\n0.853728 0.773099 0.382155 O\n0.146272 0.273099 0.117845 O\n0.465324 0.091025 0.763941 O\n0.534676 0.591025 0.736059 O\n0.534676 0.908975 0.236059 O\n0.465324 0.408975 0.263941 O\n0.352634 0.187201 0.630034 O\n0.647366 0.687201 0.869966 O\n0.647366 0.812799 0.369966 O\n0.352634 0.312799 0.130034 O\n0.472354 0.322208 0.739175 O\n0.527646 0.822208 0.760825 O\n0.527646 0.677792 0.260825 O\n0.472354 0.177792 0.239175 O\n0.459017 0.840985 0.867479 O\n0.540983 0.340985 0.632521 O\n0.540983 0.159015 0.132521 O\n0.459017 0.659015 0.367479 O\n0.428531 0.791149 0.964360 O\n0.571469 0.291149 0.535640 O\n0.571469 0.208851 0.035640 O\n0.428531 0.708851 0.464360 O\n0.313078 0.778916 0.816207 O\n0.686922 0.278916 0.683793 O\n0.686922 0.221084 0.183793 O\n0.313078 0.721084 0.316207 O\n0.416343 0.457730 0.896471 O\n0.583657 0.957730 0.603529 O\n0.583657 0.542270 0.103529 O\n0.416343 0.042270 0.396471 O\n0.383696 0.393945 0.934987 O\n0.616304 0.893945 0.565013 O\n0.616304 0.606055 0.065013 O\n0.383696 0.106055 0.434987 O\n0.384927 0.254561 0.937257 O\n0.615073 0.754561 0.562743 O\n0.615073 0.745439 0.062743 O\n0.384927 0.245439 0.437257 O\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Bi",
"N",
"O"
],
"chemical_system": "Bi-N-O",
"density": 4.953259398397415,
"density_atomic": 0.06343359657707216,
"volume": 2333.1484889112226,
"volume_molar": 9.493613928516679,
"formula_full": "Bi24 N20 O104",
"formula_reduced": "Bi6N5O26",
"formula_anonymous": "A5B6C26",
"energy": -857.80194866,
"energy_per_atom": -5.795959112567568,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -857.80194866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.875000Z",
"spacegroup": 14
},
{
"id": "mp-1197574",
"created_at": "2022-09-04T14:39:45.845035Z",
"structure_string": "Ba12 Na4 Mn16 Si24 O88 F4\n1.0\n0.000000 0.000000 -7.089688\n0.000000 -12.865414 0.000000\n-23.107424 0.000000 0.000000\nBa Na Mn Si O F\n12 4 16 24 88 4\ndirect\n0.515753 0.750000 0.496169 Ba\n0.984247 0.750000 0.996169 Ba\n0.484247 0.250000 0.503831 Ba\n0.015753 0.250000 0.003831 Ba\n0.017905 0.990404 0.298626 Ba\n0.482095 0.509596 0.798626 Ba\n0.982095 0.490404 0.701374 Ba\n0.517905 0.009596 0.201374 Ba\n0.982095 0.009596 0.701374 Ba\n0.517905 0.490404 0.201374 Ba\n0.017905 0.509596 0.298626 Ba\n0.482095 0.990404 0.798626 Ba\n0.385358 0.750000 0.093954 Na\n0.114642 0.750000 0.593954 Na\n0.614642 0.250000 0.906046 Na\n0.885358 0.250000 0.406046 Na\n0.505597 0.883960 0.341577 Mn\n0.994403 0.616040 0.841577 Mn\n0.494403 0.383960 0.658423 Mn\n0.005597 0.116040 0.158423 Mn\n0.494403 0.116040 0.658423 Mn\n0.005597 0.383960 0.158423 Mn\n0.505597 0.616040 0.341577 Mn\n0.994403 0.883960 0.841577 Mn\n0.007155 0.878498 0.153329 Mn\n0.492845 0.621502 0.653329 Mn\n0.992845 0.378498 0.846671 Mn\n0.507155 0.121502 0.346671 Mn\n0.992845 0.121502 0.846671 Mn\n0.507155 0.378498 0.346671 Mn\n0.007155 0.621502 0.153329 Mn\n0.492845 0.878498 0.653329 Mn\n0.748972 0.991374 0.438538 Si\n0.751028 0.508626 0.938538 Si\n0.251028 0.491374 0.561462 Si\n0.248972 0.008626 0.061462 Si\n0.251028 0.008626 0.561462 Si\n0.248972 0.491374 0.061462 Si\n0.748972 0.508626 0.438538 Si\n0.751028 0.991374 0.938538 Si\n0.731661 0.750000 0.240463 Si\n0.768339 0.750000 0.740463 Si\n0.268339 0.250000 0.759537 Si\n0.231661 0.250000 0.259537 Si\n0.332115 0.750000 0.238182 Si\n0.167885 0.750000 0.738182 Si\n0.667885 0.250000 0.761818 Si\n0.832115 0.250000 0.261818 Si\n0.193954 0.966125 0.437122 Si\n0.306046 0.533875 0.937122 Si\n0.806046 0.466125 0.562878 Si\n0.693954 0.033875 0.062878 Si\n0.806046 0.033875 0.562878 Si\n0.693954 0.466125 0.062878 Si\n0.193954 0.533875 0.437122 Si\n0.306046 0.966125 0.937122 Si\n0.534393 0.750000 0.199930 O\n0.965607 0.750000 0.699930 O\n0.465607 0.250000 0.800070 O\n0.034393 0.250000 0.300070 O\n0.178158 0.750000 0.186494 O\n0.321842 0.750000 0.686494 O\n0.821842 0.250000 0.813506 O\n0.678158 0.250000 0.313506 O\n0.473923 0.996380 0.080401 O\n0.026077 0.503620 0.580401 O\n0.526077 0.496380 0.919599 O\n0.973923 0.003620 0.419599 O\n0.526077 0.003620 0.919599 O\n0.973923 0.496380 0.419599 O\n0.473923 0.503620 0.080401 O\n0.026077 0.996380 0.580401 O\n0.653185 0.750000 0.309155 O\n0.846815 0.750000 0.809155 O\n0.346815 0.250000 0.690845 O\n0.153185 0.250000 0.190845 O\n0.310012 0.994185 0.376842 O\n0.189988 0.505815 0.876842 O\n0.689988 0.494185 0.623158 O\n0.810012 0.005815 0.123158 O\n0.689988 0.005815 0.623158 O\n0.810012 0.494185 0.123158 O\n0.310012 0.505815 0.376842 O\n0.189988 0.994185 0.876842 O\n0.631096 0.010235 0.310205 O\n0.868904 0.489765 0.810205 O\n0.368904 0.510235 0.689795 O\n0.131096 0.989765 0.189795 O\n0.368904 0.989765 0.689795 O\n0.131096 0.510235 0.189795 O\n0.631096 0.489765 0.310205 O\n0.868904 0.010235 0.810205 O\n0.763805 0.958806 0.007893 O\n0.736195 0.541194 0.507893 O\n0.236195 0.458806 0.992107 O\n0.263805 0.041194 0.492107 O\n0.236195 0.041194 0.992107 O\n0.263805 0.458806 0.492107 O\n0.763805 0.541194 0.007893 O\n0.736195 0.958806 0.507893 O\n0.217702 0.848352 0.455178 O\n0.282298 0.651648 0.955178 O\n0.782298 0.348352 0.544822 O\n0.717702 0.151648 0.044822 O\n0.782298 0.151648 0.544822 O\n0.717702 0.348352 0.044822 O\n0.217702 0.651648 0.455178 O\n0.282298 0.848352 0.955178 O\n0.841767 0.857756 0.224884 O\n0.658233 0.642244 0.724884 O\n0.158233 0.357756 0.775116 O\n0.341767 0.142244 0.275116 O\n0.158233 0.142244 0.775116 O\n0.341767 0.357756 0.275116 O\n0.841767 0.642244 0.224884 O\n0.658233 0.857756 0.724884 O\n0.328672 0.856519 0.278368 O\n0.171328 0.643481 0.778368 O\n0.671328 0.356519 0.721632 O\n0.828672 0.143481 0.221632 O\n0.671328 0.143481 0.721632 O\n0.828672 0.356519 0.221632 O\n0.328672 0.643481 0.278368 O\n0.171328 0.856519 0.778368 O\n0.653239 0.888065 0.408406 O\n0.846761 0.611935 0.908406 O\n0.346761 0.388065 0.591594 O\n0.153239 0.111935 0.091594 O\n0.346761 0.111935 0.591594 O\n0.153239 0.388065 0.091594 O\n0.653239 0.611935 0.408406 O\n0.846761 0.888065 0.908406 O\n0.152179 0.897732 0.081064 O\n0.347821 0.602268 0.581064 O\n0.847821 0.397732 0.918936 O\n0.652179 0.102268 0.418936 O\n0.847821 0.102268 0.918936 O\n0.652179 0.397732 0.418936 O\n0.152179 0.602268 0.081064 O\n0.347821 0.897732 0.581064 O\n0.530526 0.750000 0.002887 O\n0.969474 0.750000 0.502887 O\n0.469474 0.250000 0.997113 O\n0.030526 0.250000 0.497113 O\n0.884312 0.750000 0.115857 F\n0.615688 0.750000 0.615857 F\n0.115688 0.250000 0.884143 F\n0.384312 0.250000 0.384143 F\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Mn",
"Si",
"O",
"F"
],
"chemical_system": "Ba-F-Mn-Na-O-Si",
"density": 3.7634957102489484,
"density_atomic": 0.07021975221834188,
"volume": 2107.669072083985,
"volume_molar": 8.576135018640773,
"formula_full": "Ba12 Na4 Mn16 Si24 O88 F4",
"formula_reduced": "Ba3NaMn4Si6O22F",
"formula_anonymous": "ABC3D4E6F22",
"energy": -1155.9330074,
"energy_per_atom": -7.810358158108108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1066.9410074,
"band_gap": 0.6761000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 71.9999976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.109000Z",
"spacegroup": 62
},
{
"id": "mp-686487",
"created_at": "2022-09-04T14:44:22.363309Z",
"structure_string": "Th8 Mo60 S80\n1.0\n6.515681 0.004545 0.166520\n-0.083074 45.661086 46.404145\n-0.023220 -0.008837 9.289416\nTh Mo S\n8 60 80\ndirect\n0.000000 0.100000 0.000000 Th\n0.998599 0.399273 0.004227 Th\n0.999940 0.499914 0.000468 Th\n0.000060 0.700086 0.999532 Th\n0.001401 0.800727 0.995773 Th\n0.000434 0.900933 0.995054 Th\n0.999565 0.299067 0.004946 Th\n0.000000 0.600000 0.000000 Th\n0.212577 0.084657 0.564936 Mo\n0.225175 0.185818 0.560515 Mo\n0.223717 0.285541 0.561562 Mo\n0.224325 0.385954 0.561642 Mo\n0.224467 0.485970 0.561596 Mo\n0.224442 0.585934 0.561881 Mo\n0.224543 0.685891 0.562166 Mo\n0.224545 0.785845 0.562434 Mo\n0.222471 0.885513 0.564144 Mo\n0.413673 0.034090 0.219387 Mo\n0.225241 0.985964 0.560186 Mo\n0.419800 0.133747 0.223303 Mo\n0.444912 0.019749 0.580447 Mo\n0.414977 0.234019 0.219038 Mo\n0.434380 0.119131 0.584986 Mo\n0.421451 0.333739 0.224567 Mo\n0.444401 0.219388 0.581770 Mo\n0.421087 0.433810 0.224415 Mo\n0.438012 0.319647 0.579002 Mo\n0.421282 0.533798 0.224422 Mo\n0.437976 0.419748 0.578429 Mo\n0.421303 0.633753 0.224658 Mo\n0.438047 0.519774 0.578186 Mo\n0.421128 0.733712 0.224907 Mo\n0.437999 0.619731 0.578360 Mo\n0.565620 0.080869 0.415014 Mo\n0.420491 0.833699 0.225250 Mo\n0.437897 0.719682 0.578521 Mo\n0.555088 0.180251 0.419553 Mo\n0.416932 0.933936 0.224485 Mo\n0.580200 0.066253 0.776697 Mo\n0.438124 0.819633 0.579212 Mo\n0.567610 0.280483 0.418931 Mo\n0.586327 0.165910 0.780613 Mo\n0.432390 0.919517 0.581069 Mo\n0.561876 0.380367 0.420788 Mo\n0.583068 0.266064 0.775515 Mo\n0.562103 0.480318 0.421479 Mo\n0.579509 0.366301 0.774750 Mo\n0.562001 0.580269 0.421640 Mo\n0.578872 0.466288 0.775093 Mo\n0.561953 0.680226 0.421814 Mo\n0.578697 0.566247 0.775342 Mo\n0.562024 0.780252 0.421571 Mo\n0.578718 0.666202 0.775578 Mo\n0.561988 0.880353 0.420998 Mo\n0.578913 0.766190 0.775585 Mo\n0.555599 0.980612 0.418230 Mo\n0.578549 0.866261 0.775433 Mo\n0.774825 0.014182 0.439485 Mo\n0.585023 0.965981 0.780962 Mo\n0.787423 0.115343 0.435064 Mo\n0.774759 0.214036 0.439814 Mo\n0.777529 0.314487 0.435856 Mo\n0.775455 0.414155 0.437566 Mo\n0.775457 0.514109 0.437834 Mo\n0.775558 0.614066 0.438119 Mo\n0.775533 0.714030 0.438404 Mo\n0.775675 0.814046 0.438358 Mo\n0.776283 0.914459 0.438438 Mo\n0.126347 0.038231 0.376151 S\n0.131116 0.135399 0.380058 S\n0.126701 0.237957 0.376565 S\n0.127965 0.338525 0.368827 S\n0.127525 0.438509 0.368422 S\n0.127543 0.538553 0.368015 S\n0.127548 0.638540 0.367902 S\n0.240415 0.099508 0.242429 S\n0.127510 0.738552 0.367701 S\n0.234874 0.200765 0.234101 S\n0.237818 0.074856 0.875127 S\n0.127552 0.838445 0.368910 S\n0.242183 0.299792 0.241936 S\n0.265418 0.174741 0.874083 S\n0.125515 0.936559 0.375468 S\n0.240852 0.400117 0.241016 S\n0.244265 0.275808 0.870584 S\n0.241320 0.500033 0.241232 S\n0.247468 0.375927 0.871990 S\n0.241332 0.599960 0.241630 S\n0.247155 0.476025 0.871566 S\n0.241257 0.699885 0.242010 S\n0.247062 0.576005 0.871729 S\n0.383485 0.038823 0.739181 S\n0.241329 0.799821 0.242376 S\n0.247047 0.675954 0.872006 S\n0.371903 0.137195 0.755279 S\n0.241839 0.899592 0.242943 S\n0.246912 0.775886 0.872187 S\n0.379507 0.238642 0.740368 S\n0.235781 0.000736 0.234192 S\n0.244780 0.875286 0.875527 S\n0.368558 0.337482 0.752663 S\n0.264440 0.975012 0.872572 S\n0.367759 0.437466 0.753093 S\n0.368087 0.537430 0.753235 S\n0.368456 0.637383 0.753410 S\n0.368885 0.737367 0.753422 S\n0.371527 0.837094 0.754206 S\n0.371428 0.937291 0.756558 S\n0.628097 0.062805 0.244721 S\n0.616515 0.161177 0.260819 S\n0.628572 0.262709 0.243442 S\n0.628473 0.362906 0.245794 S\n0.631115 0.462633 0.246578 S\n0.631544 0.562617 0.246590 S\n0.734582 0.025259 0.125917 S\n0.631913 0.662570 0.246765 S\n0.762182 0.125144 0.124873 S\n0.765126 0.999235 0.765899 S\n0.632241 0.762534 0.246907 S\n0.735560 0.224988 0.127428 S\n0.759585 0.100492 0.757571 S\n0.631442 0.862518 0.247337 S\n0.755220 0.324714 0.124473 S\n0.764219 0.199264 0.765808 S\n0.620493 0.961358 0.259632 S\n0.753088 0.424114 0.127813 S\n0.758161 0.300408 0.757057 S\n0.752953 0.524046 0.127994 S\n0.758671 0.400179 0.757624 S\n0.752938 0.623995 0.128271 S\n0.758743 0.500116 0.757990 S\n0.752845 0.723975 0.128434 S\n0.758668 0.600040 0.758370 S\n0.868884 0.064601 0.619942 S\n0.752532 0.824073 0.128010 S\n0.758680 0.699967 0.758768 S\n0.873653 0.161769 0.623849 S\n0.755735 0.924192 0.129416 S\n0.759148 0.799883 0.758984 S\n0.874485 0.263441 0.624532 S\n0.757817 0.900208 0.758064 S\n0.872448 0.361555 0.631090 S\n0.872490 0.461448 0.632299 S\n0.872452 0.561460 0.632098 S\n0.872457 0.661447 0.631985 S\n0.872475 0.761491 0.631578 S\n0.872035 0.861475 0.631173 S\n0.873299 0.962043 0.623435 S\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Th",
"Mo",
"S"
],
"chemical_system": "Mo-S-Th",
"density": 6.108939516536903,
"density_atomic": 0.05349584754594303,
"volume": 2766.569870173482,
"volume_molar": 11.257211608486239,
"formula_full": "Th8 Mo60 S80",
"formula_reduced": "Th2(Mo3S4)5",
"formula_anonymous": "A2B15C20",
"energy": -1210.5540236,
"energy_per_atom": -8.179419078378379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1170.3140236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.088197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.555000Z",
"spacegroup": 2
},
{
"id": "mp-1181261",
"created_at": "2022-09-04T14:47:00.356461Z",
"structure_string": "K16 Ti8 C32 O92\n1.0\n-11.303239 0.000000 2.683848\n-0.141299 0.000000 -14.063123\n0.000000 -14.506134 0.000000\nK Ti C O\n16 8 32 92\ndirect\n0.715700 0.126954 0.895674 K\n0.284300 0.373046 0.395674 K\n0.284300 0.873046 0.104326 K\n0.715700 0.626954 0.604326 K\n0.506141 0.048629 0.639640 K\n0.493859 0.451371 0.139640 K\n0.493859 0.951371 0.360360 K\n0.506141 0.548629 0.860360 K\n0.968097 0.788178 0.794503 K\n0.031903 0.711822 0.294503 K\n0.031903 0.211822 0.205497 K\n0.968097 0.288178 0.705497 K\n0.848501 0.081597 0.452518 K\n0.151499 0.418403 0.952518 K\n0.151499 0.918403 0.547482 K\n0.848501 0.581597 0.047482 K\n0.392446 0.110160 0.902191 Ti\n0.607554 0.389840 0.402191 Ti\n0.607554 0.889840 0.097809 Ti\n0.392446 0.610160 0.597809 Ti\n0.505738 0.903919 0.866277 Ti\n0.494262 0.596081 0.366277 Ti\n0.494262 0.096081 0.133723 Ti\n0.505738 0.403919 0.633723 Ti\n0.388015 0.309442 0.951278 C\n0.611985 0.190558 0.451278 C\n0.611985 0.690558 0.048722 C\n0.388015 0.809442 0.548722 C\n0.256291 0.314070 0.626526 C\n0.743709 0.185930 0.126526 C\n0.743709 0.685930 0.373474 C\n0.256291 0.814070 0.873474 C\n0.716146 0.383946 0.732348 C\n0.283854 0.116054 0.232348 C\n0.283854 0.616054 0.267652 C\n0.716146 0.883946 0.767652 C\n0.658175 0.277690 0.700142 C\n0.341825 0.222310 0.200142 C\n0.341825 0.722310 0.299858 C\n0.658175 0.777690 0.799858 C\n0.279122 0.337082 0.731021 C\n0.720878 0.162918 0.231021 C\n0.720878 0.662918 0.268979 C\n0.279122 0.837082 0.768979 C\n0.160741 0.024202 0.827628 C\n0.839259 0.475798 0.327628 C\n0.839259 0.975798 0.172372 C\n0.160741 0.524202 0.672372 C\n0.517610 0.811016 0.575619 C\n0.482390 0.688984 0.075619 C\n0.482390 0.188984 0.424381 C\n0.517610 0.311016 0.924381 C\n0.231549 0.076035 0.742960 C\n0.768451 0.423965 0.242960 C\n0.768451 0.923965 0.257040 C\n0.231549 0.576035 0.757040 C\n0.389711 0.869120 0.750569 O\n0.610289 0.630880 0.250569 O\n0.610289 0.130880 0.249431 O\n0.389711 0.369120 0.749431 O\n0.484672 0.029789 0.854071 O\n0.515328 0.470211 0.354071 O\n0.515328 0.970211 0.145928 O\n0.484672 0.529789 0.645929 O\n0.352920 0.835187 0.923351 O\n0.647080 0.664813 0.423351 O\n0.647080 0.164813 0.076649 O\n0.352920 0.335187 0.576649 O\n0.559281 0.772524 0.841526 O\n0.440719 0.727476 0.341526 O\n0.440719 0.227476 0.158474 O\n0.559281 0.272524 0.658474 O\n0.649603 0.945445 0.782790 O\n0.350397 0.554555 0.282790 O\n0.350397 0.054555 0.217210 O\n0.649603 0.445445 0.717210 O\n0.530526 0.226566 0.893258 O\n0.469474 0.273434 0.393258 O\n0.469474 0.773434 0.106742 O\n0.530526 0.726566 0.606742 O\n0.227506 0.027552 0.900706 O\n0.772494 0.472448 0.400706 O\n0.772494 0.972448 0.099294 O\n0.227506 0.527552 0.599294 O\n0.335606 0.124193 0.765716 O\n0.664394 0.375807 0.265716 O\n0.664394 0.875807 0.234284 O\n0.335606 0.624193 0.734284 O\n0.318066 0.225777 0.940507 O\n0.681934 0.274223 0.440507 O\n0.681934 0.774223 0.059493 O\n0.318066 0.725777 0.559493 O\n0.413428 0.079665 0.024671 O\n0.586572 0.420335 0.524671 O\n0.586572 0.920335 0.975329 O\n0.413428 0.579665 0.475329 O\n0.194415 0.328595 0.785378 O\n0.805585 0.171405 0.285378 O\n0.805585 0.671405 0.214622 O\n0.194415 0.828595 0.714622 O\n0.816271 0.403079 0.765867 O\n0.183729 0.096921 0.265867 O\n0.183729 0.596921 0.234133 O\n0.816271 0.903079 0.734133 O\n0.708309 0.209288 0.714594 O\n0.291691 0.290712 0.214594 O\n0.291691 0.790712 0.285406 O\n0.708309 0.709288 0.785406 O\n0.055946 0.483098 0.677986 O\n0.944054 0.016902 0.177986 O\n0.944054 0.516902 0.322014 O\n0.055946 0.983098 0.822014 O\n0.156406 0.284168 0.594946 O\n0.843594 0.215832 0.094946 O\n0.843594 0.715832 0.405054 O\n0.156406 0.784168 0.905054 O\n0.361758 0.385274 0.981051 O\n0.638242 0.114726 0.481051 O\n0.638242 0.614726 0.018949 O\n0.361758 0.885274 0.518949 O\n0.596048 0.385347 0.933147 O\n0.403952 0.114653 0.433147 O\n0.403952 0.614653 0.066853 O\n0.596048 0.885347 0.566853 O\n0.190024 0.065595 0.663792 O\n0.809976 0.434405 0.163792 O\n0.809976 0.934405 0.336208 O\n0.190024 0.565595 0.836208 O\n0.970632 0.099270 0.964539 O\n0.029368 0.400730 0.464539 O\n0.029368 0.900730 0.035461 O\n0.970632 0.599270 0.535461 O\n0.052484 0.162133 0.995370 O\n0.947516 0.337867 0.495370 O\n0.947516 0.837867 0.004630 O\n0.052484 0.662133 0.504630 O\n0.935694 0.070156 0.659267 O\n0.064306 0.429844 0.159267 O\n0.064306 0.929844 0.340733 O\n0.935694 0.570156 0.840733 O\n0.896747 0.323310 0.925504 O\n0.103253 0.176690 0.425504 O\n0.103253 0.676690 0.074496 O\n0.896747 0.823310 0.574496 O\n0.150500 0.114726 0.459893 O\n0.849500 0.385274 0.959893 O\n0.849500 0.885274 0.540107 O\n0.150500 0.614726 0.040107 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"K",
"Ti",
"C",
"O"
],
"chemical_system": "C-K-O-Ti",
"density": 2.0581241765064964,
"density_atomic": 0.06403103039522304,
"volume": 2311.3793279053866,
"volume_molar": 9.405034907027321,
"formula_full": "K16 Ti8 C32 O92",
"formula_reduced": "K4Ti2C8O23",
"formula_anonymous": "A2B4C8D23",
"energy": -1051.07573811,
"energy_per_atom": -7.101863095337838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1036.26373811,
"band_gap": 0.6403000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.479000Z",
"spacegroup": 14
},
{
"id": "mp-706594",
"created_at": "2022-09-04T14:47:10.986510Z",
"structure_string": "U8 H56 S8 O76\n1.0\n6.915629 0.000000 0.000000\n0.000000 11.447151 0.000000\n0.000000 0.000000 21.094666\nU H S O\n8 56 8 76\ndirect\n0.191688 0.000268 0.420775 U\n0.808312 0.500268 0.579225 U\n0.191688 0.500268 0.079225 U\n0.808312 0.000268 0.920775 U\n0.702419 0.612459 0.298354 U\n0.297581 0.112459 0.701646 U\n0.702419 0.112459 0.201646 U\n0.297581 0.612459 0.798354 U\n0.478534 0.461560 0.207612 H\n0.521466 0.961560 0.792388 H\n0.478534 0.961560 0.292388 H\n0.521466 0.461560 0.707612 H\n0.385323 0.413921 0.273348 H\n0.614677 0.913921 0.726652 H\n0.385323 0.913921 0.226652 H\n0.614677 0.413921 0.773348 H\n0.397389 0.181271 0.504636 H\n0.602611 0.681271 0.495364 H\n0.397389 0.681271 0.995364 H\n0.602611 0.181271 0.004636 H\n0.539642 0.163996 0.446376 H\n0.460358 0.663996 0.553624 H\n0.539642 0.663996 0.053624 H\n0.460358 0.163996 0.946376 H\n0.197065 0.257924 0.313977 H\n0.802935 0.757924 0.686023 H\n0.197065 0.757924 0.186023 H\n0.802935 0.257924 0.813977 H\n0.231753 0.365772 0.358723 H\n0.768247 0.865772 0.641277 H\n0.231753 0.865772 0.141277 H\n0.768247 0.365772 0.858723 H\n0.963868 0.148374 0.521130 H\n0.036132 0.648374 0.478870 H\n0.963868 0.648374 0.978870 H\n0.036132 0.148374 0.021130 H\n0.916607 0.184110 0.449903 H\n0.083393 0.684110 0.550097 H\n0.916607 0.684110 0.050097 H\n0.083393 0.184110 0.949903 H\n0.843418 0.395391 0.227811 H\n0.156582 0.895391 0.772189 H\n0.843418 0.895391 0.272189 H\n0.156582 0.395391 0.727811 H\n0.007289 0.405857 0.282142 H\n0.992711 0.905857 0.717858 H\n0.007289 0.905857 0.217858 H\n0.992711 0.405857 0.782142 H\n0.302371 0.376921 0.467911 H\n0.697629 0.876921 0.532089 H\n0.302371 0.876921 0.032089 H\n0.697629 0.376921 0.967911 H\n0.263824 0.494576 0.429083 H\n0.736176 0.994576 0.570917 H\n0.263824 0.994576 0.070917 H\n0.736176 0.494576 0.929083 H\n0.734341 0.821489 0.071676 H\n0.265659 0.321489 0.928324 H\n0.734341 0.321489 0.428324 H\n0.265659 0.821489 0.571676 H\n0.725878 0.739336 0.133710 H\n0.274122 0.239336 0.866290 H\n0.725878 0.239336 0.366290 H\n0.274122 0.739336 0.633710 H\n0.688593 0.885624 0.396562 S\n0.311407 0.385624 0.603438 S\n0.688593 0.385624 0.103438 S\n0.311407 0.885624 0.896562 S\n0.194081 0.703623 0.349871 S\n0.805919 0.203623 0.650129 S\n0.194081 0.203623 0.150129 S\n0.805919 0.703623 0.849871 S\n0.181615 0.100945 0.354643 O\n0.818385 0.600945 0.645357 O\n0.181615 0.600945 0.145357 O\n0.818385 0.100945 0.854643 O\n0.199293 0.907471 0.489803 O\n0.800707 0.407471 0.510197 O\n0.199293 0.407471 0.010197 O\n0.800707 0.907471 0.989803 O\n0.703957 0.549666 0.376362 O\n0.296043 0.049666 0.623638 O\n0.703957 0.049666 0.123638 O\n0.296043 0.549666 0.876362 O\n0.703821 0.676230 0.219758 O\n0.296179 0.176230 0.780242 O\n0.703821 0.176230 0.280242 O\n0.296179 0.676230 0.719758 O\n0.514340 0.957890 0.379162 O\n0.485660 0.457890 0.620838 O\n0.514340 0.457890 0.120838 O\n0.485660 0.957890 0.879162 O\n0.735050 0.811655 0.339838 O\n0.264950 0.311655 0.660162 O\n0.735050 0.311655 0.160162 O\n0.264950 0.811655 0.839838 O\n0.650944 0.814385 0.452737 O\n0.349056 0.314385 0.547263 O\n0.650944 0.314385 0.047263 O\n0.349056 0.814385 0.952737 O\n0.851841 0.967445 0.407155 O\n0.148159 0.467445 0.592845 O\n0.851841 0.467445 0.092845 O\n0.148159 0.967445 0.907155 O\n0.383105 0.683176 0.318000 O\n0.616895 0.183176 0.682000 O\n0.383105 0.183176 0.182000 O\n0.616895 0.683176 0.818000 O\n0.038731 0.659665 0.306916 O\n0.961269 0.159665 0.693084 O\n0.038731 0.159665 0.193084 O\n0.961269 0.659665 0.806916 O\n0.186355 0.646095 0.411913 O\n0.813645 0.146095 0.588087 O\n0.186355 0.146095 0.088087 O\n0.813645 0.646095 0.911913 O\n0.167806 0.833054 0.356409 O\n0.832194 0.333054 0.643591 O\n0.167806 0.333054 0.143591 O\n0.832194 0.833054 0.856409 O\n0.484912 0.467554 0.254295 O\n0.515088 0.967554 0.745705 O\n0.484912 0.967554 0.245705 O\n0.515088 0.467554 0.754295 O\n0.432225 0.126592 0.470366 O\n0.567775 0.626592 0.529634 O\n0.432225 0.626592 0.029634 O\n0.567775 0.126592 0.970366 O\n0.204138 0.343651 0.312725 O\n0.795862 0.843651 0.687275 O\n0.204138 0.843651 0.187275 O\n0.795862 0.343651 0.812725 O\n0.019363 0.148316 0.477701 O\n0.980637 0.648316 0.522299 O\n0.019363 0.648316 0.022299 O\n0.980637 0.148316 0.977701 O\n0.889914 0.444431 0.263062 O\n0.110086 0.944431 0.736938 O\n0.889914 0.944431 0.236938 O\n0.110086 0.444431 0.763062 O\n0.292459 0.410717 0.425379 O\n0.707541 0.910717 0.574621 O\n0.292459 0.910717 0.074621 O\n0.707541 0.410717 0.925379 O\n0.734187 0.740619 0.087214 O\n0.265813 0.240619 0.912786 O\n0.734187 0.240619 0.412786 O\n0.265813 0.740619 0.587214 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"U",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-U",
"density": 3.413816435585593,
"density_atomic": 0.08862575817619218,
"volume": 1669.9434007184348,
"volume_molar": 6.795023121864526,
"formula_full": "U8 H56 S8 O76",
"formula_reduced": "U2H14S2O19",
"formula_anonymous": "A2B2C14D19",
"energy": -970.6912044,
"energy_per_atom": -6.558724354054053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.4792044,
"band_gap": 2.1173,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.02515,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.612000Z",
"spacegroup": 29
},
{
"id": "mp-560084",
"created_at": "2022-09-04T14:47:07.332521Z",
"structure_string": "Ni4 As8 S24 N16 O32 F64\n1.0\n16.631667 0.000000 0.000000\n0.000000 9.810895 0.000000\n0.000000 5.489811 14.887769\nNi As S N O F\n4 8 24 16 32 64\ndirect\n0.145586 0.190180 0.259573 Ni\n0.645586 0.809820 0.240427 Ni\n0.354414 0.190180 0.759573 Ni\n0.854414 0.809820 0.740427 Ni\n0.494707 0.955985 0.813872 As\n0.316780 0.349401 0.551663 As\n0.505293 0.044015 0.186128 As\n0.683220 0.650599 0.448337 As\n0.994707 0.044015 0.686128 As\n0.005293 0.955985 0.313872 As\n0.816780 0.650599 0.948337 As\n0.183220 0.349401 0.051663 As\n0.829210 0.142483 0.595942 S\n0.654622 0.454298 0.335160 S\n0.077599 0.315914 0.427348 S\n0.577599 0.684086 0.072652 S\n0.156847 0.263583 0.796836 S\n0.656847 0.736417 0.703164 S\n0.843153 0.736417 0.203164 S\n0.670790 0.142483 0.095942 S\n0.170790 0.857517 0.404058 S\n0.845378 0.454298 0.835160 S\n0.293837 0.016220 0.625704 S\n0.329210 0.857517 0.904058 S\n0.793837 0.983780 0.874296 S\n0.343153 0.263583 0.296836 S\n0.044066 0.729553 0.797690 S\n0.922401 0.684086 0.572652 S\n0.206163 0.016220 0.125704 S\n0.706163 0.983780 0.374296 S\n0.544066 0.270447 0.702310 S\n0.422401 0.315914 0.927348 S\n0.955934 0.270447 0.202310 S\n0.455934 0.729553 0.297690 S\n0.154622 0.545702 0.164840 S\n0.345378 0.545702 0.664840 S\n0.979937 0.837348 0.752185 N\n0.159120 0.397093 0.158842 N\n0.340880 0.397093 0.658842 N\n0.619385 0.027714 0.160047 N\n0.380615 0.972286 0.839953 N\n0.020063 0.162652 0.247815 N\n0.840880 0.602907 0.841158 N\n0.182926 0.152868 0.140793 N\n0.880615 0.027714 0.660047 N\n0.479937 0.162652 0.747815 N\n0.317074 0.152868 0.640793 N\n0.682926 0.847132 0.359207 N\n0.817074 0.847132 0.859207 N\n0.659120 0.602907 0.341158 N\n0.520063 0.837348 0.252185 N\n0.119385 0.972286 0.339953 N\n0.872060 0.750633 0.623809 O\n0.627940 0.750633 0.123809 O\n0.997490 0.620664 0.612370 O\n0.860597 0.437978 0.751251 O\n0.342366 0.418516 0.251663 O\n0.285218 0.883735 0.698564 O\n0.497490 0.379336 0.887630 O\n0.026007 0.579543 0.834106 O\n0.214782 0.883735 0.198564 O\n0.231722 0.184639 0.797090 O\n0.372060 0.249367 0.876191 O\n0.842366 0.581484 0.248337 O\n0.127940 0.249367 0.376191 O\n0.639403 0.437978 0.251251 O\n0.973993 0.420457 0.165894 O\n0.752605 0.114814 0.083022 O\n0.139403 0.562022 0.248749 O\n0.360597 0.562022 0.748749 O\n0.526007 0.420457 0.665894 O\n0.502510 0.620664 0.112370 O\n0.247395 0.885186 0.916978 O\n0.731722 0.815361 0.702910 O\n0.268278 0.184639 0.297090 O\n0.002510 0.379336 0.387630 O\n0.747395 0.114814 0.583022 O\n0.768278 0.815361 0.202910 O\n0.714782 0.116265 0.301436 O\n0.157634 0.418516 0.751663 O\n0.252605 0.885186 0.416978 O\n0.785218 0.116265 0.801436 O\n0.473993 0.579543 0.334106 O\n0.657634 0.581484 0.748337 O\n0.119800 0.750635 0.735165 F\n0.402248 0.044334 0.215843 F\n0.595182 0.353156 0.406508 F\n0.531723 0.084919 0.283195 F\n0.500631 0.232126 0.122278 F\n0.579333 0.666549 0.466928 F\n0.522738 0.994959 0.911531 F\n0.902248 0.955666 0.284157 F\n0.284140 0.039886 0.065807 F\n0.097752 0.044334 0.715843 F\n0.205142 0.288538 0.960403 F\n0.920667 0.666549 0.966928 F\n0.468277 0.915081 0.716805 F\n0.404818 0.646844 0.593492 F\n0.794858 0.711462 0.039597 F\n0.711688 0.639251 0.930243 F\n0.165013 0.710241 0.386116 F\n0.968277 0.084919 0.783195 F\n0.129075 0.795886 0.499146 F\n0.768826 0.362779 0.878603 F\n0.784140 0.960114 0.434193 F\n0.294858 0.288538 0.460403 F\n0.211688 0.360749 0.569757 F\n0.499369 0.767874 0.877722 F\n0.834987 0.289759 0.613884 F\n0.731174 0.362779 0.378603 F\n0.420667 0.333451 0.533072 F\n0.629075 0.204114 0.000854 F\n0.215860 0.039886 0.565807 F\n0.911444 0.223893 0.129369 F\n0.816681 0.467978 0.020418 F\n0.370925 0.795886 0.999146 F\n0.022738 0.005041 0.588469 F\n0.349829 0.987738 0.553187 F\n0.380200 0.750635 0.235165 F\n0.705142 0.711462 0.539597 F\n0.150171 0.987738 0.053187 F\n0.288312 0.360749 0.069757 F\n0.031723 0.915081 0.216805 F\n0.597752 0.955666 0.784157 F\n0.334987 0.710241 0.886116 F\n0.588556 0.223893 0.629369 F\n0.619800 0.249365 0.764835 F\n0.268826 0.637221 0.621397 F\n0.000631 0.767874 0.377722 F\n0.788312 0.639251 0.430243 F\n0.665013 0.289759 0.113884 F\n0.079333 0.333451 0.033072 F\n0.411444 0.776107 0.370631 F\n0.477262 0.005041 0.088469 F\n0.231174 0.637221 0.121397 F\n0.088556 0.776107 0.870631 F\n0.870925 0.204114 0.500854 F\n0.095182 0.646844 0.093492 F\n0.999369 0.232126 0.622278 F\n0.977262 0.994959 0.411531 F\n0.683319 0.467978 0.520418 F\n0.650171 0.012262 0.446813 F\n0.904818 0.353156 0.906508 F\n0.880200 0.249365 0.264835 F\n0.183319 0.532022 0.979582 F\n0.715860 0.960114 0.934193 F\n0.849829 0.012262 0.946813 F\n0.316681 0.532022 0.479582 F\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Ni",
"As",
"S",
"N",
"O",
"F"
],
"chemical_system": "As-F-N-Ni-O-S",
"density": 2.430520154864912,
"density_atomic": 0.06092389838274152,
"volume": 2429.260174229516,
"volume_molar": 9.884693724238021,
"formula_full": "Ni4 As8 S24 N16 O32 F64",
"formula_reduced": "NiAs2S6N4(OF2)8",
"formula_anonymous": "AB2C4D6E8F16",
"energy": -813.54871242,
"energy_per_atom": -5.496950759594594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -746.05671242,
"band_gap": 4.369199999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0919032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.365000Z",
"spacegroup": 14
},
{
"id": "mp-1247588",
"created_at": "2022-09-04T14:43:05.695328Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O84\n1.0\n10.996254 -0.053083 -0.115032\n-0.070716 15.514679 -0.003859\n-0.111427 -0.001126 10.990452\nSr Ca Mn Cr O\n4 28 24 8 84\ndirect\n0.000213 0.114537 0.503938 Sr\n0.509501 0.384950 0.986207 Sr\n0.238062 0.386667 0.246079 Sr\n0.228677 0.119931 0.238379 Sr\n0.995360 0.108129 0.004043 Ca\n0.008927 0.624367 0.509488 Ca\n0.014145 0.622398 0.991874 Ca\n0.545287 0.126198 0.479110 Ca\n0.546382 0.128934 0.986806 Ca\n0.530321 0.630079 0.511118 Ca\n0.532893 0.621781 0.974240 Ca\n0.502161 0.380779 0.515551 Ca\n0.517682 0.859892 0.986296 Ca\n0.494298 0.866994 0.510269 Ca\n0.963692 0.388221 0.006335 Ca\n0.957711 0.387989 0.500225 Ca\n0.956150 0.879762 0.999143 Ca\n0.968794 0.871622 0.508942 Ca\n0.232959 0.405351 0.760143 Ca\n0.226889 0.887789 0.271525 Ca\n0.218869 0.871663 0.737490 Ca\n0.752852 0.383080 0.250693 Ca\n0.734191 0.385368 0.749137 Ca\n0.763484 0.869433 0.256665 Ca\n0.739666 0.865622 0.750154 Ca\n0.222704 0.109704 0.741035 Ca\n0.236942 0.625918 0.260654 Ca\n0.267596 0.630349 0.737973 Ca\n0.776812 0.118011 0.251678 Ca\n0.781822 0.118014 0.753027 Ca\n0.781696 0.621470 0.252596 Ca\n0.772248 0.623286 0.756807 Ca\n0.001737 0.502230 0.251225 Mn\n0.995484 0.500467 0.754063 Mn\n0.507132 0.982541 0.233418 Mn\n0.507870 0.990574 0.736953 Mn\n0.507540 0.496456 0.245273 Mn\n0.496044 0.503131 0.746259 Mn\n0.251432 0.520755 0.007778 Mn\n0.236374 0.497952 0.510071 Mn\n0.742974 0.999602 0.996871 Mn\n0.744831 0.997407 0.497200 Mn\n0.752177 0.504122 0.999746 Mn\n0.744641 0.504789 0.501184 Mn\n0.258893 0.755721 0.974122 Mn\n0.249558 0.751816 0.498126 Mn\n0.756197 0.249568 0.003205 Mn\n0.750716 0.249954 0.502358 Mn\n0.753828 0.745979 0.000045 Mn\n0.753550 0.746267 0.505232 Mn\n0.997674 0.750558 0.261390 Mn\n0.997083 0.750026 0.748981 Mn\n0.515398 0.258010 0.257271 Mn\n0.516233 0.248220 0.748860 Mn\n0.520836 0.748619 0.263284 Mn\n0.503315 0.747483 0.748195 Mn\n0.994049 0.996449 0.252115 Cr\n0.994981 0.993564 0.754275 Cr\n0.238666 0.992149 0.012034 Cr\n0.239384 0.998227 0.516979 Cr\n0.266779 0.233326 0.940513 Cr\n0.269481 0.241256 0.459157 Cr\n0.982961 0.253720 0.265537 Cr\n0.988277 0.256681 0.768370 Cr\n0.099402 0.770265 0.607418 O\n0.590068 0.254927 0.095302 O\n0.587587 0.252790 0.587317 O\n0.596181 0.754071 0.108689 O\n0.603879 0.763049 0.604447 O\n0.395476 0.192841 0.359375 O\n0.394670 0.185145 0.854198 O\n0.406402 0.696228 0.359775 O\n0.409591 0.730226 0.897359 O\n0.905087 0.243023 0.416038 O\n0.920302 0.237008 0.923507 O\n0.893502 0.730523 0.406599 O\n0.897480 0.732872 0.900655 O\n0.152204 0.248559 0.332158 O\n0.172402 0.252707 0.806689 O\n0.158993 0.749563 0.335985 O\n0.144948 0.735269 0.847104 O\n0.660557 0.223751 0.353679 O\n0.661890 0.226241 0.855045 O\n0.658000 0.720991 0.355572 O\n0.649480 0.727552 0.855286 O\n0.357061 0.766743 0.643544 O\n0.853710 0.278002 0.148654 O\n0.858432 0.279145 0.650882 O\n0.865856 0.770097 0.140780 O\n0.853473 0.770634 0.646950 O\n0.359879 0.517533 0.158609 O\n0.353238 0.494438 0.639129 O\n0.352151 0.002535 0.161619 O\n0.349484 0.996415 0.669274 O\n0.859627 0.485606 0.144059 O\n0.855008 0.480203 0.645917 O\n0.845876 0.978170 0.139968 O\n0.845133 0.977342 0.643475 O\n0.144874 0.009898 0.364215 O\n0.149337 0.003098 0.860699 O\n0.149174 0.510525 0.357152 O\n0.147529 0.527308 0.859313 O\n0.629991 0.024019 0.344913 O\n0.630799 0.030691 0.847199 O\n0.624808 0.530852 0.362555 O\n0.640916 0.516204 0.857802 O\n0.387395 0.512884 0.898150 O\n0.879216 0.012842 0.388100 O\n0.884025 0.011647 0.894790 O\n0.891373 0.519729 0.388929 O\n0.892660 0.518466 0.896050 O\n0.110825 0.482712 0.103897 O\n0.096564 0.475090 0.616657 O\n0.099568 0.974241 0.108443 O\n0.101196 0.975211 0.612209 O\n0.614551 0.493807 0.109252 O\n0.602542 0.490064 0.609575 O\n0.589718 0.992177 0.081041 O\n0.589394 0.994452 0.582298 O\n0.002289 0.380679 0.285446 O\n0.015635 0.380815 0.801410 O\n0.998884 0.872084 0.290915 O\n0.003160 0.870096 0.793474 O\n0.472191 0.381519 0.297763 O\n0.489553 0.375060 0.759843 O\n0.477425 0.869537 0.293076 O\n0.518730 0.871969 0.780261 O\n0.487458 0.626404 0.719400 O\n0.993850 0.128512 0.217232 O\n0.000891 0.127773 0.730273 O\n0.005896 0.628401 0.215299 O\n0.985659 0.624888 0.715758 O\n0.218397 0.134829 0.016437 O\n0.238378 0.131414 0.537148 O\n0.225927 0.654606 0.054747 O\n0.229856 0.626232 0.523692 O\n0.753598 0.124116 0.038439 O\n0.754103 0.123878 0.539018 O\n0.748250 0.625510 0.037306 O\n0.746380 0.625621 0.545394 O\n0.280950 0.359562 0.499190 O\n0.290889 0.327526 0.024566 O\n0.283489 0.880722 0.473258 O\n0.295214 0.875887 0.988999 O\n0.738198 0.379370 0.464470 O\n0.748675 0.377309 0.966056 O\n0.743886 0.871566 0.464786 O\n0.739328 0.872403 0.965955 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.031044309934764,
"density_atomic": 0.07894311207434326,
"volume": 1874.7677423791406,
"volume_molar": 7.628456241158514,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O84",
"formula_reduced": "SrCa7Mn6Cr2O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1151.13187198,
"energy_per_atom": -7.777918053918919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1037.39987198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9999963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.329000Z",
"spacegroup": 1
},
{
"id": "mp-1202528",
"created_at": "2022-09-04T14:45:54.067254Z",
"structure_string": "V8 Zn4 H72 N24 O40\n1.0\n7.764114 0.000000 0.000000\n0.000000 12.651455 0.000000\n-7.084808 0.000000 14.996857\nV Zn H N O\n8 4 72 24 40\ndirect\n0.849252 0.619379 0.044106 V\n0.849252 0.880621 0.544106 V\n0.150748 0.380621 0.955894 V\n0.150748 0.119379 0.455894 V\n0.871398 0.988391 0.116156 V\n0.871398 0.511609 0.616156 V\n0.128602 0.011609 0.883844 V\n0.128602 0.488391 0.383844 V\n0.488530 0.684401 0.204667 Zn\n0.488530 0.815599 0.704667 Zn\n0.511470 0.315599 0.795333 Zn\n0.511470 0.184401 0.295333 Zn\n0.920509 0.466123 0.167067 H\n0.920509 0.033877 0.667067 H\n0.079491 0.533877 0.832933 H\n0.079491 0.966123 0.332933 H\n0.897280 0.413750 0.070556 H\n0.897280 0.086250 0.570556 H\n0.102720 0.586250 0.929444 H\n0.102720 0.913750 0.429444 H\n0.704363 0.445130 0.086119 H\n0.704363 0.054870 0.586119 H\n0.295637 0.554870 0.913881 H\n0.295637 0.945130 0.413881 H\n0.603467 0.963157 0.948139 H\n0.603467 0.536843 0.448139 H\n0.396533 0.036843 0.051861 H\n0.396533 0.463157 0.551861 H\n0.740667 0.855301 0.979133 H\n0.740667 0.644699 0.479133 H\n0.259333 0.144699 0.020867 H\n0.259333 0.355301 0.520867 H\n0.815691 0.965351 0.946470 H\n0.815691 0.534649 0.446470 H\n0.184309 0.034649 0.053530 H\n0.184309 0.465351 0.553530 H\n0.861543 0.696483 0.312462 H\n0.861543 0.803517 0.812462 H\n0.138457 0.303517 0.687538 H\n0.138457 0.196483 0.187538 H\n0.742530 0.786066 0.341314 H\n0.742530 0.713934 0.841314 H\n0.257470 0.213934 0.658686 H\n0.257470 0.286066 0.158686 H\n0.785690 0.805564 0.252951 H\n0.785690 0.694436 0.752951 H\n0.214310 0.194436 0.747049 H\n0.214310 0.305564 0.247049 H\n0.469999 0.696116 0.046300 H\n0.469999 0.803884 0.546300 H\n0.530001 0.303884 0.953700 H\n0.530001 0.196116 0.453700 H\n0.488453 0.817053 0.086166 H\n0.488453 0.682947 0.586166 H\n0.511547 0.182947 0.913834 H\n0.511547 0.317053 0.413834 H\n0.278274 0.753462 0.046709 H\n0.278274 0.746538 0.546709 H\n0.721726 0.246538 0.953291 H\n0.721726 0.253462 0.453291 H\n0.445665 0.492535 0.145483 H\n0.445665 0.007465 0.645483 H\n0.554335 0.507465 0.854517 H\n0.554335 0.992535 0.354517 H\n0.410280 0.498336 0.237389 H\n0.410280 0.001664 0.737389 H\n0.589720 0.501664 0.762611 H\n0.589720 0.998336 0.262611 H\n0.632981 0.495607 0.244558 H\n0.632981 0.004393 0.744558 H\n0.367019 0.504393 0.755442 H\n0.367019 0.995607 0.255442 H\n0.204162 0.779016 0.224363 H\n0.204162 0.720984 0.724363 H\n0.795838 0.220984 0.775637 H\n0.795838 0.279016 0.275637 H\n0.385331 0.761043 0.323062 H\n0.385331 0.738957 0.823062 H\n0.614669 0.238957 0.676938 H\n0.614669 0.261043 0.176938 H\n0.243604 0.661269 0.271927 H\n0.243604 0.838731 0.771927 H\n0.756396 0.338731 0.728073 H\n0.756396 0.161269 0.228073 H\n0.840866 0.468168 0.099523 N\n0.840866 0.031832 0.599523 N\n0.159134 0.531832 0.900477 N\n0.159134 0.968168 0.400477 N\n0.742084 0.936430 0.980901 N\n0.742084 0.563570 0.480901 N\n0.257916 0.063570 0.019099 N\n0.257916 0.436430 0.519099 N\n0.749851 0.748954 0.287468 N\n0.749851 0.751046 0.787468 N\n0.250149 0.251046 0.712532 N\n0.250149 0.248954 0.212532 N\n0.423242 0.745119 0.082146 N\n0.423242 0.754881 0.582146 N\n0.576758 0.254881 0.917854 N\n0.576758 0.245119 0.417854 N\n0.496666 0.524315 0.208698 N\n0.496666 0.975685 0.708698 N\n0.503334 0.475685 0.791302 N\n0.503334 0.024315 0.291302 N\n0.309518 0.727021 0.261898 N\n0.309518 0.772979 0.761898 N\n0.690482 0.272979 0.738102 N\n0.690482 0.227021 0.238102 N\n0.039889 0.666372 0.009288 O\n0.039889 0.833628 0.509288 O\n0.960111 0.333628 0.990712 O\n0.960111 0.166372 0.490712 O\n0.105160 0.579190 0.073685 O\n0.105160 0.920810 0.573685 O\n0.894840 0.420810 0.926315 O\n0.894840 0.079190 0.426315 O\n0.658938 0.684607 0.937933 O\n0.658938 0.815393 0.437933 O\n0.341062 0.315393 0.062067 O\n0.341062 0.184607 0.562067 O\n0.587896 0.589583 0.965189 O\n0.587896 0.910417 0.465189 O\n0.412104 0.410417 0.034811 O\n0.412104 0.089583 0.534811 O\n0.116952 0.949497 0.205027 O\n0.116952 0.550503 0.705027 O\n0.883048 0.050503 0.794973 O\n0.883048 0.449497 0.294973 O\n0.088592 0.922571 0.114034 O\n0.088592 0.577429 0.614034 O\n0.911408 0.077429 0.885966 O\n0.911408 0.422571 0.385966 O\n0.766646 0.975077 0.202297 O\n0.766646 0.524923 0.702297 O\n0.233354 0.024923 0.797703 O\n0.233354 0.475077 0.297703 O\n0.627712 0.952976 0.110338 O\n0.627712 0.547024 0.610338 O\n0.372288 0.047024 0.889662 O\n0.372288 0.452976 0.389662 O\n0.851449 0.693544 0.125656 O\n0.851449 0.806456 0.625656 O\n0.148551 0.306456 0.874344 O\n0.148551 0.193544 0.374344 O\n0.881296 0.115373 0.098202 O\n0.881296 0.384627 0.598202 O\n0.118704 0.884627 0.901798 O\n0.118704 0.615373 0.401798 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"V",
"Zn",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-V-Zn",
"density": 1.9364594278676108,
"density_atomic": 0.10046830757542702,
"volume": 1473.1013547619318,
"volume_molar": 5.994070075758818,
"formula_full": "V8 Zn4 H72 N24 O40",
"formula_reduced": "V2ZnH18(N3O5)2",
"formula_anonymous": "AB2C6D10E18",
"energy": -830.9554811099999,
"energy_per_atom": -5.614564061554054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -802.25148111,
"band_gap": 2.6345,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1017034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.248000Z",
"spacegroup": 14
},
{
"id": "mp-1247679",
"created_at": "2022-09-04T14:43:21.693660Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O84\n1.0\n10.924900 -0.029268 -0.040388\n-0.039539 15.395705 0.031704\n-0.038973 0.023009 10.845590\nSr Ca Mn Al O\n4 28 24 8 84\ndirect\n0.002389 0.131167 0.492080 Sr\n0.498713 0.358693 0.010501 Sr\n0.229908 0.372124 0.261132 Sr\n0.255831 0.126299 0.248119 Sr\n0.011776 0.119705 0.998268 Ca\n0.010004 0.619104 0.510729 Ca\n0.019469 0.619143 0.997744 Ca\n0.525377 0.129961 0.511656 Ca\n0.522327 0.120884 0.974183 Ca\n0.529068 0.624078 0.495083 Ca\n0.539022 0.627841 0.006499 Ca\n0.493205 0.382169 0.512872 Ca\n0.500092 0.871608 0.979671 Ca\n0.490467 0.873870 0.496855 Ca\n0.975676 0.388688 0.005887 Ca\n0.990130 0.393554 0.499449 Ca\n0.976827 0.877075 0.001422 Ca\n0.979350 0.867446 0.523937 Ca\n0.237058 0.384256 0.740044 Ca\n0.242030 0.886473 0.249374 Ca\n0.233307 0.885833 0.756467 Ca\n0.734532 0.399038 0.257528 Ca\n0.724022 0.385697 0.747714 Ca\n0.739030 0.863739 0.243149 Ca\n0.728389 0.872615 0.750350 Ca\n0.284449 0.120585 0.745304 Ca\n0.264913 0.615241 0.267064 Ca\n0.239302 0.621057 0.730991 Ca\n0.714611 0.124953 0.241734 Ca\n0.736770 0.113736 0.750405 Ca\n0.779194 0.627185 0.256819 Ca\n0.781009 0.628089 0.762379 Ca\n0.006186 0.986632 0.251776 Mn\n0.996942 0.994644 0.761625 Mn\n0.997305 0.502668 0.251012 Mn\n0.004566 0.501908 0.755450 Mn\n0.498493 0.503219 0.245097 Mn\n0.501774 0.504571 0.741355 Mn\n0.253832 0.001676 0.000900 Mn\n0.249496 0.501399 0.500661 Mn\n0.748694 0.997447 -0.000676 Mn\n0.735945 0.996312 0.516144 Mn\n0.750404 0.502430 0.001348 Mn\n0.753738 0.501669 0.501029 Mn\n0.266002 0.736463 0.991101 Mn\n0.245544 0.758453 0.481016 Mn\n0.774270 0.241662 0.981215 Mn\n0.756873 0.250685 0.492458 Mn\n0.758691 0.749622 0.003901 Mn\n0.757496 0.748150 0.507182 Mn\n0.993530 0.261671 0.749170 Mn\n0.003939 0.748430 0.260451 Mn\n0.007861 0.751129 0.760071 Mn\n0.507212 0.250858 0.747891 Mn\n0.510007 0.746124 0.259880 Mn\n0.506606 0.744976 0.753274 Mn\n0.505890 0.979770 0.226101 Al\n0.485992 0.992242 0.743178 Al\n0.225542 0.000304 0.519487 Al\n0.235598 0.495711 0.020642 Al\n0.245085 0.252682 0.945498 Al\n0.278134 0.241970 0.499202 Al\n0.969580 0.262874 0.255261 Al\n0.507085 0.263177 0.281576 Al\n0.131145 0.779458 0.618152 O\n0.529227 0.216361 0.138588 O\n0.627111 0.275433 0.620218 O\n0.606133 0.767734 0.108504 O\n0.601518 0.768945 0.605965 O\n0.378088 0.233167 0.368346 O\n0.392037 0.227944 0.883189 O\n0.407414 0.734334 0.404508 O\n0.416290 0.727099 0.908335 O\n0.860782 0.210984 0.350627 O\n0.897890 0.190889 0.844229 O\n0.906004 0.731242 0.414743 O\n0.907720 0.730745 0.905937 O\n0.107571 0.225082 0.314472 O\n0.153599 0.237131 0.806668 O\n0.173460 0.747086 0.298172 O\n0.148885 0.727588 0.861355 O\n0.629046 0.232187 0.375858 O\n0.640576 0.233793 0.863957 O\n0.662961 0.731361 0.360534 O\n0.658743 0.737352 0.859624 O\n0.379435 0.262006 0.627842 O\n0.919176 0.247742 0.099390 O\n0.906614 0.262114 0.597162 O\n0.871280 0.772944 0.145136 O\n0.861110 0.774685 0.654475 O\n0.364343 0.478952 0.125553 O\n0.360086 0.479834 0.638538 O\n0.363051 0.004504 0.157192 O\n0.349753 0.997882 0.635276 O\n0.856201 0.486657 0.144151 O\n0.861131 0.481958 0.643059 O\n0.851811 0.996501 0.174754 O\n0.857087 0.989282 0.654495 O\n0.129792 0.019722 0.368716 O\n0.146326 0.025643 0.857999 O\n0.139628 0.506869 0.357500 O\n0.179703 0.512904 0.864673 O\n0.571707 0.036985 0.349904 O\n0.641178 0.000492 0.857686 O\n0.642774 0.523675 0.349920 O\n0.635256 0.525345 0.858415 O\n0.391985 0.011961 0.889130 O\n0.391372 0.509430 0.389487 O\n0.898958 0.009638 0.909917 O\n0.895275 0.524488 0.391195 O\n0.896495 0.517241 0.898219 O\n0.101202 0.479837 0.112918 O\n0.113603 0.491473 0.613943 O\n0.110524 0.992220 0.107356 O\n0.094278 0.987515 0.615008 O\n0.609411 0.484241 0.106198 O\n0.615417 0.482966 0.600577 O\n0.609863 0.981037 0.103263 O\n0.593308 0.977580 0.615322 O\n0.982689 0.377091 0.279676 O\n0.013596 0.380550 0.788070 O\n0.011277 0.871368 0.301368 O\n0.022249 0.869519 0.799185 O\n0.508979 0.377387 0.277454 O\n0.500915 0.379227 0.785231 O\n0.491155 0.870651 0.275940 O\n0.466409 0.868251 0.764717 O\n0.510841 0.124326 0.724351 O\n0.478701 0.626534 0.212301 O\n0.465650 0.627120 0.709391 O\n0.999823 0.626314 0.213201 O\n0.001988 0.626566 0.721839 O\n0.205073 0.170085 0.045348 O\n0.231865 0.131387 0.526330 O\n0.240158 0.622202 0.049669 O\n0.230550 0.636979 0.514008 O\n0.738743 0.121676 0.027704 O\n0.743996 0.118258 0.531161 O\n0.749992 0.628573 0.040192 O\n0.746822 0.626949 0.548285 O\n0.207521 0.345587 0.497560 O\n0.245841 0.363396 0.988814 O\n0.272680 0.889559 0.463400 O\n0.271192 0.857123 0.017453 O\n0.765979 0.378960 0.462093 O\n0.761006 0.367181 0.972953 O\n0.763695 0.881130 0.458800 O\n0.764424 0.874971 0.973086 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.960741393244835,
"density_atomic": 0.08113385639302335,
"volume": 1824.1460048819574,
"volume_molar": 7.422475681209996,
"formula_full": "Sr4 Ca28 Mn24 Al8 O84",
"formula_reduced": "SrCa7Mn6Al2O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1129.45841763,
"energy_per_atom": -7.631475794797297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.71841763,
"band_gap": 0.1230000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.251000Z",
"spacegroup": 1
},
{
"id": "mp-706411",
"created_at": "2022-09-04T14:47:34.473980Z",
"structure_string": "Fe16 Sn4 C64 O64\n1.0\n19.343706 0.000000 0.000000\n0.000000 10.992767 0.000000\n0.000000 10.771213 11.936133\nFe Sn C O\n16 4 64 64\ndirect\n0.846883 0.910813 0.638320 Fe\n0.602762 0.232508 0.232591 Fe\n0.346883 0.089187 0.861680 Fe\n0.153117 0.089187 0.361680 Fe\n0.022418 0.055357 0.770230 Fe\n0.977582 0.944643 0.229770 Fe\n0.163147 0.304965 0.117116 Fe\n0.836853 0.695035 0.882884 Fe\n0.897238 0.232508 0.732591 Fe\n0.397238 0.767492 0.767409 Fe\n0.336853 0.304965 0.617116 Fe\n0.522418 0.944643 0.729770 Fe\n0.653117 0.910813 0.138320 Fe\n0.477582 0.055357 0.270230 Fe\n0.102762 0.767492 0.267409 Fe\n0.663147 0.695035 0.382884 Fe\n0.100584 0.021076 0.248702 Sn\n0.899416 0.978924 0.751298 Sn\n0.399416 0.021076 0.748702 Sn\n0.600584 0.978924 0.251298 Sn\n0.032640 0.162544 0.623628 C\n0.936586 0.861624 0.640058 C\n0.235293 0.190701 0.128047 C\n0.940148 0.375294 0.735774 C\n0.764707 0.809299 0.871953 C\n0.309533 0.708054 0.799774 C\n0.140859 0.372983 0.983811 C\n0.419294 0.188886 0.265427 C\n0.083948 0.392296 0.117372 C\n0.125184 0.913214 0.120246 C\n0.497676 0.929534 0.416890 C\n0.428751 0.890396 0.304521 C\n0.352041 0.915345 0.007494 C\n0.997676 0.070466 0.083110 C\n0.374816 0.913214 0.620246 C\n0.190467 0.708054 0.299774 C\n0.563414 0.861624 0.140058 C\n0.731859 0.999033 0.137974 C\n0.584565 0.354432 0.085319 C\n0.467360 0.162544 0.123628 C\n0.071249 0.890396 0.804521 C\n0.809154 0.753325 0.646201 C\n0.647959 0.084655 0.992506 C\n0.080706 0.188886 0.765427 C\n0.690846 0.753325 0.146201 C\n0.690467 0.291946 0.200226 C\n0.532640 0.837456 0.876372 C\n0.625184 0.086786 0.379754 C\n0.283203 0.458958 0.594202 C\n0.919294 0.811114 0.234573 C\n0.002324 0.929534 0.916890 C\n0.768141 0.999033 0.637974 C\n0.309154 0.246675 0.853799 C\n0.916052 0.607704 0.882628 C\n0.084565 0.645568 0.414681 C\n0.231859 0.000967 0.362026 C\n0.436586 0.138376 0.859942 C\n0.147959 0.915345 0.507494 C\n0.783203 0.541042 0.905798 C\n0.190846 0.246675 0.353799 C\n0.967360 0.837456 0.376372 C\n0.440148 0.624706 0.764226 C\n0.059852 0.624706 0.264226 C\n0.502324 0.070466 0.583110 C\n0.359141 0.372983 0.483811 C\n0.559852 0.375294 0.235774 C\n0.415435 0.645568 0.914681 C\n0.264707 0.190701 0.628047 C\n0.216797 0.458958 0.094202 C\n0.874816 0.086786 0.879754 C\n0.416052 0.392296 0.617372 C\n0.859141 0.627017 0.016189 C\n0.063414 0.138376 0.359942 C\n0.583948 0.607704 0.382628 C\n0.915435 0.354432 0.585319 C\n0.268141 0.000967 0.862026 C\n0.809533 0.291946 0.700226 C\n0.640859 0.627017 0.516189 C\n0.580706 0.811114 0.734573 C\n0.716797 0.541042 0.405798 C\n0.735293 0.809299 0.371953 C\n0.852041 0.084655 0.492506 C\n0.571249 0.109604 0.695479 C\n0.928751 0.109604 0.195479 C\n0.423513 0.558391 0.010838 O\n0.576487 0.441609 0.989162 O\n0.872699 0.579911 0.103847 O\n0.120366 0.270365 0.762726 O\n0.252610 0.664548 0.823421 O\n0.286233 0.346949 0.850919 O\n0.454329 0.222427 0.032609 O\n0.535244 0.471227 0.235733 O\n0.954329 0.777573 0.467391 O\n0.964756 0.471227 0.735733 O\n0.247390 0.664548 0.323421 O\n0.248813 0.558578 0.579462 O\n0.035244 0.528773 0.264267 O\n0.251187 0.558578 0.079462 O\n0.217127 0.125959 0.628029 O\n0.464756 0.528773 0.764267 O\n0.646840 0.198553 0.897527 O\n0.506243 0.835852 0.134263 O\n0.533093 0.543810 0.391458 O\n0.751187 0.441422 0.420538 O\n0.353160 0.801447 0.102473 O\n0.006243 0.164148 0.365737 O\n0.282873 0.125959 0.128029 O\n0.966907 0.543810 0.891458 O\n0.146840 0.801447 0.602473 O\n0.645396 0.002848 0.471195 O\n0.045671 0.222427 0.532609 O\n0.127301 0.420089 0.896153 O\n0.217096 0.935322 0.873829 O\n0.896876 0.219310 0.170313 O\n0.505846 0.842084 0.513046 O\n0.005846 0.157916 0.986954 O\n0.379634 0.270365 0.262726 O\n0.717096 0.064678 0.626171 O\n0.354604 0.997152 0.528805 O\n0.786233 0.653051 0.649081 O\n0.879634 0.729635 0.237274 O\n0.213767 0.346949 0.350919 O\n0.033093 0.456190 0.108542 O\n0.545671 0.777573 0.967391 O\n0.603124 0.219310 0.670313 O\n0.994154 0.842084 0.013046 O\n0.627301 0.579911 0.603847 O\n0.853160 0.198553 0.397527 O\n0.466907 0.456190 0.608542 O\n0.282904 0.935322 0.373829 O\n0.747390 0.335452 0.176579 O\n0.494154 0.157916 0.486954 O\n0.782904 0.064678 0.126171 O\n0.103124 0.780690 0.829687 O\n0.493757 0.164148 0.865737 O\n0.782873 0.874041 0.371971 O\n0.854604 0.002848 0.971195 O\n0.620366 0.729635 0.737274 O\n0.752610 0.335452 0.676579 O\n0.923513 0.441609 0.489162 O\n0.396876 0.780690 0.329687 O\n0.076487 0.558391 0.510838 O\n0.748813 0.441422 0.920538 O\n0.993757 0.835852 0.634263 O\n0.713767 0.653051 0.149081 O\n0.145396 0.997152 0.028805 O\n0.372699 0.420089 0.396153 O\n0.717127 0.874041 0.871971 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Fe",
"Sn",
"C",
"O"
],
"chemical_system": "C-Fe-O-Sn",
"density": 2.0680646804794462,
"density_atomic": 0.05831111694106223,
"volume": 2538.1095023371017,
"volume_molar": 10.327603167140252,
"formula_full": "Fe16 Sn4 C64 O64",
"formula_reduced": "Fe4Sn(CO)16",
"formula_anonymous": "AB4C16D16",
"energy": -1148.07355999,
"energy_per_atom": -7.757253783716216,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1068.00955999,
"band_gap": 4.577999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1225384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.197000Z",
"spacegroup": 14
}
]
}