HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12151",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12149",
"results": [
{
"id": "mp-1212145",
"created_at": "2022-09-04T14:43:21.263901Z",
"structure_string": "K12 Be12 B12 P24 O100\n1.0\n12.718510 0.000000 -0.000000\n-0.000000 12.718510 -0.000000\n-0.000000 -0.000000 12.718510\nK Be B P O\n12 12 12 24 100\ndirect\n0.375012 0.375012 0.375012 K\n0.124988 0.624988 0.875012 K\n0.624988 0.875012 0.124988 K\n0.875012 0.124988 0.624988 K\n0.650214 0.650214 0.650214 K\n0.849786 0.349786 0.150214 K\n0.349786 0.150214 0.849786 K\n0.150214 0.849786 0.349786 K\n0.099507 0.099507 0.099507 K\n0.400493 0.900493 0.599507 K\n0.900493 0.599507 0.400493 K\n0.599507 0.400493 0.900493 K\n0.183591 0.566772 0.374838 Be\n0.316409 0.433228 0.874838 Be\n0.816409 0.066772 0.125162 Be\n0.374838 0.183591 0.566772 Be\n0.683591 0.933228 0.625162 Be\n0.874838 0.316409 0.433228 Be\n0.125162 0.816409 0.066772 Be\n0.625162 0.683591 0.933228 Be\n0.566772 0.374838 0.183591 Be\n0.066772 0.125162 0.816409 Be\n0.933228 0.625162 0.683591 Be\n0.433228 0.874838 0.316409 Be\n0.124903 0.141026 0.390562 B\n0.375097 0.858974 0.890562 B\n0.875097 0.641026 0.109438 B\n0.390562 0.124903 0.141026 B\n0.624903 0.358974 0.609438 B\n0.890562 0.375097 0.858974 B\n0.109438 0.875097 0.641026 B\n0.609438 0.624903 0.358974 B\n0.141026 0.390562 0.124903 B\n0.641026 0.109438 0.875097 B\n0.358974 0.609438 0.624903 B\n0.858974 0.890562 0.375097 B\n0.089530 0.356587 0.337998 P\n0.410470 0.643413 0.837998 P\n0.910470 0.856587 0.162002 P\n0.337998 0.089530 0.356587 P\n0.589530 0.143413 0.662002 P\n0.837998 0.410470 0.643413 P\n0.162002 0.910470 0.856587 P\n0.662002 0.589530 0.143413 P\n0.356587 0.337998 0.089530 P\n0.856587 0.162002 0.910470 P\n0.143413 0.662002 0.589530 P\n0.643413 0.837998 0.410470 P\n0.088280 0.606568 0.160387 P\n0.411720 0.393432 0.660387 P\n0.911720 0.106568 0.339613 P\n0.160387 0.088280 0.606568 P\n0.588280 0.893432 0.839613 P\n0.660387 0.411720 0.393432 P\n0.339613 0.911720 0.106568 P\n0.839613 0.588280 0.893432 P\n0.606568 0.160387 0.088280 P\n0.106568 0.339613 0.911720 P\n0.893432 0.839613 0.588280 P\n0.393432 0.660387 0.411720 P\n0.084040 0.121531 0.691680 O\n0.415960 0.878469 0.191680 O\n0.915960 0.621531 0.808320 O\n0.691680 0.084040 0.121531 O\n0.584040 0.378469 0.308320 O\n0.191680 0.415960 0.878469 O\n0.808320 0.915960 0.621531 O\n0.308320 0.584040 0.378469 O\n0.121531 0.691680 0.084040 O\n0.621531 0.808320 0.915960 O\n0.378469 0.308320 0.584040 O\n0.878469 0.191680 0.415960 O\n0.129836 0.622252 0.271657 O\n0.370164 0.377748 0.771657 O\n0.870164 0.122252 0.228343 O\n0.271657 0.129836 0.622252 O\n0.629836 0.877748 0.728343 O\n0.771657 0.370164 0.377748 O\n0.228343 0.870164 0.122252 O\n0.728343 0.629836 0.877748 O\n0.622252 0.271657 0.129836 O\n0.122252 0.228343 0.870164 O\n0.877748 0.728343 0.629836 O\n0.377748 0.771657 0.370164 O\n0.164717 0.442331 0.371456 O\n0.335283 0.557669 0.871456 O\n0.835283 0.942331 0.128544 O\n0.371456 0.164717 0.442331 O\n0.664717 0.057669 0.628544 O\n0.871456 0.335283 0.557669 O\n0.128544 0.835283 0.942331 O\n0.628544 0.664717 0.057669 O\n0.442331 0.371456 0.164717 O\n0.942331 0.128544 0.835283 O\n0.057669 0.628544 0.664717 O\n0.557669 0.871456 0.335283 O\n0.035459 0.102207 0.326652 O\n0.464541 0.897793 0.826652 O\n0.964541 0.602207 0.173348 O\n0.326652 0.035459 0.102207 O\n0.535459 0.397793 0.673348 O\n0.826652 0.464541 0.897793 O\n0.173348 0.964541 0.602207 O\n0.673348 0.535459 0.397793 O\n0.102207 0.326652 0.035459 O\n0.602207 0.173348 0.964541 O\n0.397793 0.673348 0.535459 O\n0.897793 0.826652 0.464541 O\n0.144908 0.253136 0.373397 O\n0.355092 0.746864 0.873397 O\n0.855092 0.753136 0.126603 O\n0.373397 0.144908 0.253136 O\n0.644908 0.246864 0.626603 O\n0.873397 0.355092 0.746864 O\n0.126603 0.855092 0.753136 O\n0.626603 0.644908 0.246864 O\n0.253136 0.373397 0.144908 O\n0.753136 0.126603 0.855092 O\n0.246864 0.626603 0.644908 O\n0.746864 0.873397 0.355092 O\n0.873697 0.873697 0.873697 O\n0.626303 0.126303 0.373697 O\n0.126303 0.373697 0.626303 O\n0.373697 0.626303 0.126303 O\n0.128339 0.621698 0.477504 O\n0.371661 0.378302 0.977504 O\n0.871661 0.121698 0.022496 O\n0.477504 0.128339 0.621698 O\n0.628339 0.878302 0.522496 O\n0.977504 0.371661 0.378302 O\n0.022496 0.871661 0.121698 O\n0.522496 0.628339 0.878302 O\n0.621698 0.477504 0.128339 O\n0.121698 0.022496 0.871661 O\n0.878302 0.522496 0.628339 O\n0.378302 0.977504 0.371661 O\n0.077380 0.350913 0.214277 O\n0.422620 0.649087 0.714277 O\n0.922620 0.850913 0.285723 O\n0.214277 0.077380 0.350913 O\n0.577380 0.149087 0.785723 O\n0.714277 0.422620 0.649087 O\n0.285723 0.922620 0.850913 O\n0.785723 0.577380 0.149087 O\n0.350913 0.214277 0.077380 O\n0.850913 0.285723 0.922620 O\n0.149087 0.785723 0.577380 O\n0.649087 0.714277 0.422620 O\n0.105298 0.122576 0.502620 O\n0.394702 0.877424 0.002620 O\n0.894702 0.622576 0.997380 O\n0.502620 0.105298 0.122576 O\n0.605298 0.377424 0.497380 O\n0.002620 0.394702 0.877424 O\n0.997380 0.894702 0.622576 O\n0.497380 0.605298 0.377424 O\n0.122576 0.502620 0.105298 O\n0.622576 0.997380 0.894702 O\n0.377424 0.497380 0.605298 O\n0.877424 0.002620 0.394702 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Be",
"B",
"P",
"O"
],
"chemical_system": "B-Be-K-O-P",
"density": 2.4620260097203484,
"density_atomic": 0.07776985250554168,
"volume": 2057.3524938677083,
"volume_molar": 7.743541444380234,
"formula_full": "K12 Be12 B12 P24 O100",
"formula_reduced": "K3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1197.39268356,
"energy_per_atom": -7.48370427225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.69268356,
"band_gap": 0.002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.167000Z",
"spacegroup": 213
},
{
"id": "mp-1099978",
"created_at": "2022-09-04T14:39:11.873871Z",
"structure_string": "La24 Sm8 Cr20 Fe12 O80\n1.0\n0.001962 -0.016969 11.119272\n11.544820 -0.012374 0.001880\n-5.791107 16.111096 -5.584821\nLa Sm Cr Fe O\n24 8 20 12 80\ndirect\n0.300390 0.062357 0.610753 La\n0.303063 0.566667 0.613512 La\n0.810279 0.062096 0.614491 La\n0.806095 0.567052 0.619310 La\n0.187132 0.436542 0.382974 La\n0.192621 0.438598 0.887519 La\n0.186909 0.932533 0.378443 La\n0.689841 0.436764 0.387485 La\n0.691710 0.935020 0.386317 La\n0.690922 0.934767 0.884587 La\n0.053271 0.304565 0.117906 La\n0.052531 0.299017 0.613124 La\n0.052484 0.801465 0.616520 La\n0.552177 0.298703 0.114009 La\n0.557738 0.302293 0.611606 La\n0.547728 0.802690 0.117149 La\n0.560233 0.799078 0.614789 La\n0.435858 0.190784 0.378546 La\n0.441085 0.201902 0.886829 La\n0.430991 0.696000 0.380512 La\n0.438899 0.698132 0.886031 La\n0.940297 0.198455 0.382570 La\n0.936339 0.194176 0.884805 La\n0.945366 0.696697 0.382740 La\n0.299556 0.059520 0.115353 Sm\n0.297620 0.563913 0.115330 Sm\n0.801004 0.064884 0.110079 Sm\n0.803521 0.567929 0.113537 Sm\n0.191513 0.938105 0.889418 Sm\n0.690084 0.433866 0.890397 Sm\n0.054561 0.803648 0.116441 Sm\n0.937691 0.701942 0.888240 Sm\n0.005079 -0.000139 0.002224 Cr\n0.002261 0.998521 0.498460 Cr\n0.000544 0.500688 0.996637 Cr\n0.001363 0.499210 0.499792 Cr\n0.500134 0.000438 0.000663 Cr\n0.503795 0.001952 0.502875 Cr\n0.501239 0.502305 0.002205 Cr\n0.500170 0.498821 0.498986 Cr\n0.249394 0.249941 0.000718 Cr\n0.254182 0.251314 0.501355 Cr\n0.247434 0.749964 0.999632 Cr\n0.253577 0.751856 0.501725 Cr\n0.753361 0.252049 0.001409 Cr\n0.750821 0.250432 0.499838 Cr\n0.753250 0.749762 0.001571 Cr\n0.750066 0.748730 0.497377 Cr\n0.119564 0.121240 0.248788 Cr\n0.116007 0.620092 0.240604 Cr\n0.372250 0.877215 0.253854 Cr\n0.878697 0.878192 0.756106 Cr\n0.115550 0.104165 0.752372 Fe\n0.111911 0.606465 0.753081 Fe\n0.617627 0.103108 0.247304 Fe\n0.607463 0.105732 0.746719 Fe\n0.615551 0.604364 0.247916 Fe\n0.615452 0.601479 0.753411 Fe\n0.363529 0.389861 0.246931 Fe\n0.362972 0.393708 0.746443 Fe\n0.365783 0.898657 0.752098 Fe\n0.857453 0.393820 0.247134 Fe\n0.860779 0.397475 0.757608 Fe\n0.862554 0.900374 0.245278 Fe\n0.118057 0.121225 0.481349 O\n0.113044 0.109880 0.974187 O\n0.116132 0.615664 0.479359 O\n0.105711 0.612988 0.968793 O\n0.611364 0.117773 0.479465 O\n0.615157 0.118100 0.978861 O\n0.610081 0.616491 0.475129 O\n0.615252 0.611979 0.974268 O\n0.133310 0.386095 0.021684 O\n0.137806 0.380549 0.521710 O\n0.134145 0.884445 0.026767 O\n0.137982 0.884890 0.527043 O\n0.635599 0.383958 0.020788 O\n0.638019 0.385763 0.524761 O\n0.637108 0.883133 0.026321 O\n0.637653 0.889761 0.522544 O\n0.368319 0.116137 0.484521 O\n0.359063 0.107163 0.972484 O\n0.363091 0.610046 0.476662 O\n0.361723 0.610547 0.975280 O\n0.864547 0.111584 0.479493 O\n0.867219 0.109657 0.980586 O\n0.863367 0.608488 0.473294 O\n0.861950 0.606011 0.970410 O\n0.383463 0.396712 0.027753 O\n0.387388 0.387143 0.524349 O\n0.379533 0.896871 0.025118 O\n0.391881 0.893105 0.526257 O\n0.882949 0.397943 0.021671 O\n0.886424 0.390346 0.524039 O\n0.891078 0.894030 0.028091 O\n0.886168 0.888296 0.520954 O\n0.090049 0.106014 0.125712 O\n0.095611 0.117984 0.643892 O\n0.084231 0.605052 0.117984 O\n0.100183 0.618325 0.644641 O\n0.612690 0.118995 0.142004 O\n0.581774 0.106291 0.631172 O\n0.613827 0.622198 0.143040 O\n0.601598 0.615103 0.645226 O\n0.452737 0.375949 0.356205 O\n0.463166 0.381246 0.853159 O\n0.446434 0.901141 0.379450 O\n0.462297 0.879378 0.857848 O\n0.956687 0.381293 0.354839 O\n0.950648 0.392286 0.871299 O\n0.955813 0.879661 0.355323 O\n0.960189 0.896078 0.879553 O\n0.352880 0.263795 0.140387 O\n0.328784 0.279857 0.629491 O\n0.342706 0.764513 0.135212 O\n0.350034 0.776941 0.643750 O\n0.855084 0.272905 0.141510 O\n0.844409 0.279049 0.647975 O\n0.866829 0.768533 0.142319 O\n0.838450 0.773792 0.634839 O\n0.203027 0.224408 0.376013 O\n0.212364 0.229901 0.858684 O\n0.202088 0.725095 0.362578 O\n0.208036 0.731642 0.858816 O\n0.706099 0.222975 0.358079 O\n0.708583 0.223193 0.854818 O\n0.696898 0.726082 0.357901 O\n0.719630 0.725287 0.857694 O\n0.425884 0.067160 0.243978 O\n0.417614 0.074863 0.748937 O\n0.422682 0.559909 0.242422 O\n0.423868 0.567830 0.749010 O\n0.901228 0.071751 0.243201 O\n0.924278 0.075215 0.750259 O\n0.901857 0.568660 0.244119 O\n0.925869 0.568630 0.758576 O\n0.178463 0.431065 0.250321 O\n0.173181 0.431154 0.749889 O\n0.159568 0.928970 0.245891 O\n0.177385 0.934403 0.757894 O\n0.669234 0.428844 0.250480 O\n0.667967 0.425227 0.755622 O\n0.677975 0.930235 0.251655 O\n0.657211 0.932399 0.749911 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.048643356237216,
"density_atomic": 0.06969009843370032,
"volume": 2066.2906673463003,
"volume_molar": 8.641314756828997,
"formula_full": "La24 Sm8 Cr20 Fe12 O80",
"formula_reduced": "La6Sm2Cr5Fe3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1250.80246536,
"energy_per_atom": -8.686128231666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.79046536,
"band_gap": 0.4553999999999991,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 127.9999981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.475000Z",
"spacegroup": 1
},
{
"id": "mp-581644",
"created_at": "2022-09-04T14:40:29.355533Z",
"structure_string": "Y24 Si24 O84\n1.0\n6.657631 0.000000 0.000000\n-0.206753 6.703774 0.000000\n-0.828885 -2.863141 36.242493\nY Si O\n24 24 84\ndirect\n0.622164 0.299891 0.955163 Y\n0.907015 0.178868 0.792552 Y\n0.349540 0.329501 0.201296 Y\n0.314359 0.842364 0.369556 Y\n0.882487 0.397895 0.048594 Y\n0.685641 0.157636 0.630444 Y\n0.953326 0.156226 0.128671 Y\n0.381585 0.790577 0.696510 Y\n0.117513 0.602105 0.951406 Y\n0.623626 0.809253 0.454297 Y\n0.117253 0.109697 0.451995 Y\n0.092985 0.821132 0.207448 Y\n0.650460 0.670499 0.798704 Y\n0.882747 0.890303 0.548005 Y\n0.048859 0.331478 0.706305 Y\n0.046674 0.843774 0.871329 Y\n0.950148 0.664338 0.630583 Y\n0.377836 0.700109 0.044837 Y\n0.680028 0.665143 0.133011 Y\n0.319972 0.334857 0.866989 Y\n0.618415 0.209423 0.303490 Y\n0.049852 0.335662 0.369417 Y\n0.951141 0.668522 0.293695 Y\n0.376374 0.190747 0.545703 Y\n0.157481 0.655988 0.790793 Si\n0.457873 0.676394 0.276640 Si\n0.151785 0.153493 0.290071 Si\n0.133925 0.638119 0.459424 Si\n0.848215 0.846507 0.709929 Si\n0.491387 0.152911 0.107522 Si\n0.401045 0.042935 0.778226 Si\n0.375926 0.216702 0.031449 Si\n0.625619 0.289512 0.469286 Si\n0.160802 0.136915 0.630549 Si\n0.137212 0.135863 0.959740 Si\n0.624074 0.783298 0.968551 Si\n0.495932 0.646546 0.606077 Si\n0.504068 0.353454 0.393923 Si\n0.862788 0.864137 0.040260 Si\n0.841951 0.360691 0.871413 Si\n0.374381 0.710488 0.530714 Si\n0.542127 0.323606 0.723360 Si\n0.839198 0.863085 0.369451 Si\n0.598955 0.957065 0.221774 Si\n0.842519 0.344012 0.209207 Si\n0.866075 0.361881 0.540576 Si\n0.158049 0.639309 0.128587 Si\n0.508613 0.847089 0.892478 Si\n0.324999 0.254002 0.266122 O\n0.418581 0.671563 0.981854 O\n0.296319 0.712520 0.309156 O\n0.222775 0.065575 0.670774 O\n0.409172 0.548733 0.562861 O\n0.581419 0.328437 0.018146 O\n0.046605 0.216371 0.525346 O\n0.384922 0.992277 0.201770 O\n0.615078 0.007723 0.798230 O\n0.935601 0.568663 0.564287 O\n0.774327 0.607130 0.956494 O\n0.014571 0.330656 0.640410 O\n0.020470 0.198697 0.192214 O\n0.305840 0.598295 0.824931 O\n0.941755 0.534756 0.233900 O\n0.726564 0.426777 0.504851 O\n0.306429 0.803941 0.766578 O\n0.364727 0.463333 0.708847 O\n0.280931 0.077053 0.995454 O\n0.991451 0.478296 0.108153 O\n0.703113 0.802507 0.867914 O\n0.589268 0.944564 0.936512 O\n0.355116 0.003762 0.875634 O\n0.271817 0.115406 0.329848 O\n0.985429 0.669344 0.359590 O\n0.578632 0.823177 0.517104 O\n0.629069 0.843553 0.595448 O\n0.253241 0.170737 0.804379 O\n0.979530 0.801303 0.807786 O\n0.774387 0.113774 0.456193 O\n0.296887 0.197493 0.132086 O\n0.954976 0.279340 0.974659 O\n0.728183 0.884594 0.670152 O\n0.370931 0.156447 0.404552 O\n0.746759 0.829263 0.195621 O\n0.719451 0.707234 0.062323 O\n0.644884 0.996238 0.124366 O\n0.353167 0.619072 0.236455 O\n0.675001 0.745998 0.733878 O\n0.025985 0.688903 0.694948 O\n0.645446 0.310370 0.894865 O\n0.012393 0.830290 0.139045 O\n0.703681 0.287480 0.690844 O\n0.643842 0.812828 0.393462 O\n0.630242 0.348156 0.097741 O\n0.064399 0.431337 0.435713 O\n0.421368 0.176823 0.482896 O\n0.280549 0.292766 0.937677 O\n0.369758 0.651844 0.902259 O\n0.354554 0.689630 0.105135 O\n0.225673 0.392870 0.043506 O\n0.693571 0.196059 0.233422 O\n0.225613 0.886226 0.543807 O\n0.974015 0.311097 0.305052 O\n0.273436 0.573223 0.495149 O\n0.772090 0.425877 0.831220 O\n0.953395 0.783629 0.474654 O\n0.694160 0.401705 0.175069 O\n0.068395 0.927371 0.936527 O\n0.646833 0.380928 0.763545 O\n0.227910 0.574123 0.168780 O\n0.691353 0.309641 0.366872 O\n0.651782 0.493443 0.622886 O\n0.581571 0.893964 0.265590 O\n0.418429 0.106036 0.734410 O\n0.048464 0.953674 0.266734 O\n0.996130 0.979678 0.607769 O\n0.635273 0.536667 0.291153 O\n0.951536 0.046326 0.733266 O\n0.931605 0.072629 0.063473 O\n0.987607 0.169710 0.860955 O\n0.045024 0.720660 0.025341 O\n0.008549 0.521704 0.891847 O\n0.348218 0.506557 0.377114 O\n0.719807 0.202639 0.561648 O\n0.410732 0.055436 0.063488 O\n0.308647 0.690359 0.633128 O\n0.590828 0.451267 0.437139 O\n0.356158 0.187172 0.606538 O\n0.003870 0.020322 0.392231 O\n0.719069 0.922947 0.004546 O\n0.058245 0.465244 0.766100 O\n0.280193 0.797361 0.438352 O\n0.777225 0.934425 0.329226 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Y",
"Si",
"O"
],
"chemical_system": "O-Si-Y",
"density": 4.262086953852866,
"density_atomic": 0.08160500243212992,
"volume": 1617.547896157262,
"volume_molar": 7.379622058106738,
"formula_full": "Y24 Si24 O84",
"formula_reduced": "Y2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -1186.6295929300002,
"energy_per_atom": -8.989618128257577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.92159293,
"band_gap": 4.566000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.044394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.145000Z",
"spacegroup": 2
},
{
"id": "mp-1247584",
"created_at": "2022-09-04T14:43:56.878417Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O92\n1.0\n10.935836 -0.002474 -0.032183\n-0.003169 15.459026 -0.016266\n-0.031573 -0.011472 10.823855\nSr Ca Ti Mn O\n4 28 8 24 92\ndirect\n0.005639 0.120149 0.503829 Sr\n0.496530 0.381881 0.996826 Sr\n0.240598 0.386577 0.251541 Sr\n0.247158 0.118742 0.265194 Sr\n0.010510 0.116890 0.997200 Ca\n0.019706 0.625609 0.495860 Ca\n0.020743 0.625706 0.996079 Ca\n0.528560 0.131952 0.506268 Ca\n0.537730 0.121866 0.972303 Ca\n0.525985 0.624563 0.497388 Ca\n0.521609 0.624703 0.994405 Ca\n0.483018 0.385697 0.508660 Ca\n0.486731 0.866715 0.996446 Ca\n0.484736 0.863505 0.514455 Ca\n0.967624 0.388835 0.000990 Ca\n0.974583 0.384060 0.503629 Ca\n0.973203 0.867975 0.004607 Ca\n0.969448 0.867225 0.503787 Ca\n0.227865 0.386368 0.736816 Ca\n0.227640 0.868690 0.246051 Ca\n0.231160 0.863607 0.750072 Ca\n0.734844 0.387182 0.246367 Ca\n0.725549 0.380982 0.746528 Ca\n0.732867 0.864701 0.247839 Ca\n0.725989 0.870411 0.744782 Ca\n0.277833 0.117322 0.737791 Ca\n0.274308 0.626357 0.254314 Ca\n0.273723 0.625031 0.757697 Ca\n0.771851 0.117765 0.250283 Ca\n0.766385 0.125227 0.753165 Ca\n0.769652 0.624579 0.253375 Ca\n0.769953 0.625588 0.754550 Ca\n0.994289 0.991407 0.248375 Ti\n0.988452 0.995553 0.757778 Ti\n0.251013 0.994134 0.994318 Ti\n0.232889 0.989056 0.514533 Ti\n0.255722 0.244179 0.962025 Ti\n0.245788 0.255685 0.503750 Ti\n0.985534 0.252692 0.266201 Ti\n0.988535 0.253725 0.751136 Ti\n0.000561 0.503669 0.249447 Mn\n0.000260 0.502764 0.749997 Mn\n0.508791 0.984788 0.241837 Mn\n0.502707 0.998073 0.748977 Mn\n0.501507 0.506355 0.250762 Mn\n0.500241 0.503203 0.748236 Mn\n0.249532 0.504257 0.001917 Mn\n0.250920 0.506131 0.501614 Mn\n0.747962 0.996587 0.997940 Mn\n0.742675 0.999063 0.499620 Mn\n0.749859 0.504246 0.000274 Mn\n0.750866 0.501871 0.500792 Mn\n0.249922 0.747914 0.003384 Mn\n0.251768 0.747702 0.499589 Mn\n0.750741 0.249790 0.001164 Mn\n0.746564 0.251890 0.502757 Mn\n0.749652 0.749094 0.000300 Mn\n0.750033 0.748053 0.500176 Mn\n0.000339 0.746815 0.250305 Mn\n0.000612 0.748294 0.750994 Mn\n0.519464 0.257876 0.264278 Mn\n0.504449 0.250949 0.744590 Mn\n0.499704 0.748123 0.251621 Mn\n0.500884 0.747587 0.751559 Mn\n0.103480 0.265245 0.596331 O\n0.106235 0.771975 0.105317 O\n0.107633 0.772800 0.604039 O\n0.594708 0.252195 0.105907 O\n0.599732 0.269018 0.595401 O\n0.607300 0.772889 0.109112 O\n0.608900 0.766143 0.608064 O\n0.397516 0.221444 0.373054 O\n0.405929 0.229548 0.896432 O\n0.396003 0.725375 0.397240 O\n0.396234 0.731049 0.897367 O\n0.892387 0.235943 0.398879 O\n0.900608 0.234331 0.900397 O\n0.897417 0.730810 0.396058 O\n0.897602 0.730285 0.896167 O\n0.144792 0.244251 0.344807 O\n0.150798 0.230614 0.836290 O\n0.147751 0.730552 0.351858 O\n0.148046 0.731235 0.852477 O\n0.655305 0.221038 0.355851 O\n0.649511 0.231310 0.851519 O\n0.646385 0.728405 0.354341 O\n0.645011 0.729467 0.855831 O\n0.353622 0.261846 0.643433 O\n0.357500 0.773419 0.145476 O\n0.356647 0.768978 0.644166 O\n0.863707 0.271990 0.140263 O\n0.852809 0.271102 0.648001 O\n0.857600 0.769830 0.144456 O\n0.857757 0.771726 0.645417 O\n0.361979 0.491073 0.140878 O\n0.355867 0.484055 0.642640 O\n0.356739 0.993264 0.157615 O\n0.357129 0.981338 0.642102 O\n0.858246 0.482725 0.144542 O\n0.857045 0.478148 0.645473 O\n0.853197 0.979230 0.142618 O\n0.855387 0.979823 0.643814 O\n0.138444 0.004957 0.362866 O\n0.146147 0.022856 0.860783 O\n0.146463 0.522086 0.353977 O\n0.147558 0.516417 0.851650 O\n0.623520 0.029863 0.356601 O\n0.648986 0.019289 0.848739 O\n0.646410 0.520510 0.355863 O\n0.643765 0.519479 0.855643 O\n0.394183 0.022131 0.895274 O\n0.393977 0.521945 0.395821 O\n0.392805 0.516950 0.892122 O\n0.881543 0.014833 0.386465 O\n0.894498 0.013385 0.898131 O\n0.898045 0.518578 0.396269 O\n0.897297 0.518915 0.895735 O\n0.102175 0.485410 0.103928 O\n0.105599 0.479988 0.605695 O\n0.107175 0.984463 0.107712 O\n0.103097 0.975420 0.611381 O\n0.614367 0.486530 0.112326 O\n0.608117 0.483533 0.604853 O\n0.603631 0.985173 0.093736 O\n0.598930 0.980119 0.599287 O\n0.007964 0.377652 0.277292 O\n0.012079 0.375911 0.786200 O\n0.005272 0.871532 0.283630 O\n0.010964 0.873345 0.789762 O\n0.498574 0.379191 0.280201 O\n0.506018 0.375957 0.771338 O\n0.507593 0.871744 0.300463 O\n0.507928 0.873760 0.784088 O\n0.495530 0.124526 0.716622 O\n0.492342 0.628797 0.209854 O\n0.490766 0.625368 0.713089 O\n0.997733 0.129187 0.218603 O\n0.987535 0.123742 0.725823 O\n0.987061 0.626108 0.210185 O\n0.987764 0.625270 0.709754 O\n0.224827 0.148357 0.053775 O\n0.252450 0.116897 0.515962 O\n0.238424 0.630504 0.038175 O\n0.235006 0.626593 0.542874 O\n0.748782 0.122494 0.034651 O\n0.746254 0.126088 0.539960 O\n0.741466 0.627247 0.036967 O\n0.744804 0.624486 0.538433 O\n0.263951 0.375333 0.475753 O\n0.248311 0.356439 0.012062 O\n0.270471 0.875362 0.458902 O\n0.262449 0.878432 0.967170 O\n0.756702 0.375971 0.460755 O\n0.749537 0.376344 0.967980 O\n0.753272 0.873382 0.462628 O\n0.756179 0.873538 0.961097 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.216206413981069,
"density_atomic": 0.0852536044404464,
"volume": 1829.834656539047,
"volume_molar": 7.063796070002818,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O92",
"formula_reduced": "SrCa7Ti2Mn6O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1232.43522155,
"energy_per_atom": -7.900225779166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.19922155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0002145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.845000Z",
"spacegroup": 1
},
{
"id": "mp-1196647",
"created_at": "2022-09-04T14:39:09.244674Z",
"structure_string": "Nd26 Mg4 Si8 B16 O86\n1.0\n16.097783 0.000000 0.000000\n0.000000 9.322977 0.000000\n0.000000 3.328616 11.454477\nNd Mg Si B O\n26 4 8 16 86\ndirect\n0.627073 0.321410 0.637994 Nd\n0.127073 0.678590 0.362006 Nd\n0.372927 0.678590 0.362006 Nd\n0.872927 0.321410 0.637994 Nd\n0.369328 0.822048 0.644494 Nd\n0.869328 0.177952 0.355506 Nd\n0.630672 0.177952 0.355506 Nd\n0.130672 0.822048 0.644494 Nd\n0.250000 0.053717 0.361973 Nd\n0.750000 0.946283 0.638027 Nd\n0.250000 0.461423 0.651586 Nd\n0.750000 0.538577 0.348414 Nd\n0.421766 0.142219 0.800437 Nd\n0.921766 0.857781 0.199563 Nd\n0.578234 0.857781 0.199563 Nd\n0.078234 0.142219 0.800437 Nd\n0.413648 0.358868 0.217273 Nd\n0.913648 0.641132 0.782727 Nd\n0.586352 0.641132 0.782727 Nd\n0.086352 0.358868 0.217273 Nd\n0.393261 0.739387 0.003316 Nd\n0.893261 0.260613 0.996684 Nd\n0.606739 0.260613 0.996684 Nd\n0.106739 0.739387 0.003316 Nd\n0.250000 0.271830 0.012260 Nd\n0.750000 0.728170 0.987740 Nd\n0.417311 0.245719 0.508842 Mg\n0.917311 0.754281 0.491158 Mg\n0.582689 0.754281 0.491158 Mg\n0.082689 0.245719 0.508842 Mg\n0.404527 0.042233 0.114325 Si\n0.904527 0.957767 0.885675 Si\n0.595473 0.957767 0.885675 Si\n0.095473 0.042233 0.114325 Si\n0.410572 0.464711 0.879471 Si\n0.910572 0.535289 0.120529 Si\n0.589428 0.535289 0.120529 Si\n0.089428 0.464711 0.879471 Si\n0.532791 0.990553 0.610084 B\n0.032791 0.009447 0.389916 B\n0.467209 0.009447 0.389916 B\n0.967209 0.990553 0.610084 B\n0.467429 0.492356 0.610138 B\n0.967429 0.507644 0.389862 B\n0.532571 0.507644 0.389862 B\n0.032571 0.492356 0.610138 B\n0.250000 0.142128 0.621048 B\n0.750000 0.857872 0.378952 B\n0.250000 0.870055 0.858161 B\n0.750000 0.129945 0.141839 B\n0.250000 0.528325 0.182782 B\n0.750000 0.471675 0.817218 B\n0.250000 0.350886 0.404565 B\n0.750000 0.649114 0.595435 B\n0.416797 0.861121 0.173954 O\n0.916797 0.138879 0.826046 O\n0.583203 0.138879 0.826046 O\n0.083203 0.861121 0.173954 O\n0.472025 0.160497 0.380435 O\n0.972025 0.839503 0.619565 O\n0.527975 0.839503 0.619565 O\n0.027975 0.160497 0.380435 O\n0.396147 0.924734 0.426239 O\n0.896147 0.075266 0.573761 O\n0.603853 0.075266 0.573761 O\n0.103853 0.924734 0.426239 O\n0.427787 0.645004 0.820617 O\n0.927787 0.354996 0.179383 O\n0.572213 0.354996 0.179383 O\n0.072213 0.645004 0.820617 O\n0.327216 0.919795 0.810879 O\n0.827216 0.080205 0.189121 O\n0.672784 0.080205 0.189121 O\n0.172784 0.919795 0.810879 O\n0.471622 0.338553 0.629990 O\n0.971622 0.661447 0.370010 O\n0.528378 0.661447 0.370010 O\n0.028378 0.338553 0.629990 O\n0.604499 0.424201 0.420306 O\n0.104499 0.575799 0.579694 O\n0.395501 0.575799 0.579694 O\n0.895501 0.424201 0.420306 O\n0.455597 0.443599 0.383472 O\n0.955597 0.556401 0.616528 O\n0.544403 0.556401 0.616528 O\n0.044403 0.443599 0.383472 O\n0.250000 0.019197 0.576272 O\n0.750000 0.980803 0.423728 O\n0.458758 0.053380 0.633129 O\n0.958758 0.946620 0.366871 O\n0.541242 0.946620 0.366871 O\n0.041242 0.053380 0.633129 O\n0.347301 0.131985 0.188798 O\n0.847301 0.868015 0.811202 O\n0.652699 0.868015 0.811202 O\n0.152699 0.131985 0.188798 O\n0.322034 0.214183 0.639197 O\n0.822034 0.785817 0.360803 O\n0.677966 0.785817 0.360803 O\n0.177966 0.214183 0.639197 O\n0.673693 0.409596 0.804636 O\n0.173693 0.590404 0.195364 O\n0.326307 0.590404 0.195364 O\n0.826307 0.409596 0.804636 O\n0.339641 0.374567 0.824703 O\n0.839641 0.625433 0.175297 O\n0.660359 0.625433 0.175297 O\n0.160359 0.374567 0.824703 O\n0.250000 0.483545 0.434643 O\n0.750000 0.516455 0.565357 O\n0.322185 0.277038 0.389981 O\n0.822185 0.722962 0.610019 O\n0.677815 0.722962 0.610019 O\n0.177815 0.277038 0.389981 O\n0.377842 0.451334 0.012524 O\n0.877842 0.548666 0.987476 O\n0.622158 0.548666 0.987476 O\n0.122158 0.451334 0.012524 O\n0.499778 0.384797 0.871876 O\n0.999778 0.615203 0.128124 O\n0.500222 0.615203 0.128124 O\n0.000222 0.384797 0.871876 O\n0.500978 0.102789 0.099346 O\n0.000978 0.897211 0.900654 O\n0.499022 0.897211 0.900654 O\n0.999022 0.102789 0.099346 O\n0.250000 0.820333 0.320000 O\n0.750000 0.179667 0.680000 O\n0.250000 0.687833 0.687113 O\n0.750000 0.312167 0.312887 O\n0.250000 0.387762 0.166126 O\n0.750000 0.612238 0.833874 O\n0.355150 0.077061 0.988844 O\n0.855150 0.922939 0.011156 O\n0.644850 0.922939 0.011156 O\n0.144850 0.077061 0.988844 O\n0.250000 0.758197 0.963944 O\n0.750000 0.241803 0.036056 O\n0.750000 0.227647 0.546574 O\n0.250000 0.772353 0.453426 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Nd",
"Mg",
"Si",
"B",
"O"
],
"chemical_system": "B-Mg-Nd-O-Si",
"density": 5.429702553759078,
"density_atomic": 0.08143893574127309,
"volume": 1719.0794394068719,
"volume_molar": 7.394670258378623,
"formula_full": "Nd26 Mg4 Si8 B16 O86",
"formula_reduced": "Nd13Mg2Si4B8O43",
"formula_anonymous": "A2B4C8D13E43",
"energy": -1169.29291509,
"energy_per_atom": -8.352092250642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.30291509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8006902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.915000Z",
"spacegroup": 11
},
{
"id": "mp-738639",
"created_at": "2022-09-04T14:42:52.507827Z",
"structure_string": "Ba42 Ir24 Pd9 O99\n1.0\n10.283278 0.006152 0.001864\n-5.136311 8.896353 0.000000\n0.005931 0.003424 30.582915\nBa Ir Pd O\n42 24 9 99\ndirect\n0.656893 0.006980 0.000157 Ba\n0.343107 0.350087 0.999843 Ba\n0.000000 0.637786 0.000000 Ba\n0.333995 0.024728 0.929472 Ba\n0.689089 0.666005 0.929467 Ba\n0.989296 0.320450 0.930777 Ba\n0.666005 0.690732 0.070528 Ba\n0.010704 0.331154 0.069223 Ba\n0.310911 0.976916 0.070533 Ba\n0.326315 0.330191 0.857832 Ba\n0.995039 0.661953 0.854387 Ba\n0.670829 0.999126 0.858025 Ba\n0.673685 0.003875 0.142168 Ba\n0.329171 0.328296 0.141975 Ba\n0.004961 0.666913 0.145613 Ba\n0.675986 0.669669 0.781397 Ba\n0.005122 0.338374 0.787980 Ba\n0.332741 0.001320 0.784082 Ba\n0.324014 0.993683 0.218603 Ba\n0.667259 0.668579 0.215918 Ba\n0.994878 0.333253 0.212020 Ba\n0.312035 0.335046 0.711134 Ba\n0.007017 0.677203 0.710162 Ba\n0.667306 0.976290 0.711236 Ba\n0.687965 0.023011 0.288866 Ba\n0.332694 0.308984 0.288764 Ba\n0.992983 0.670186 0.289838 Ba\n0.355548 0.998370 0.640498 Ba\n0.657823 0.653956 0.640802 Ba\n0.997776 0.360337 0.640939 Ba\n0.644452 0.642822 0.359502 Ba\n0.002224 0.362561 0.359061 Ba\n0.342177 0.996133 0.359198 Ba\n0.336951 0.312238 0.570211 Ba\n0.982859 0.667094 0.569922 Ba\n0.681161 0.011648 0.570605 Ba\n0.663049 0.975287 0.429789 Ba\n0.318839 0.330487 0.429395 Ba\n0.017141 0.684235 0.430078 Ba\n0.668445 0.667314 0.501812 Ba\n1.000000 0.337194 0.500000 Ba\n0.331555 0.998869 0.498188 Ba\n0.662204 0.332195 0.889422 Ir\n0.337796 0.669990 0.110578 Ir\n0.672393 0.337842 0.612094 Ir\n0.327607 0.665449 0.387906 Ir\n0.989269 0.994710 0.544325 Ir\n0.010731 0.005440 0.455675 Ir\n0.665707 0.331150 0.523949 Ir\n0.334293 0.665443 0.476051 Ir\n0.333993 0.669610 0.668624 Ir\n0.666007 0.335616 0.331376 Ir\n0.000081 0.999437 0.903320 Ir\n0.999919 0.999357 0.096680 Ir\n0.002171 0.000364 0.819102 Ir\n0.997829 0.998193 0.180898 Ir\n0.670211 0.332051 0.972908 Ir\n0.329789 0.661840 0.027092 Ir\n0.327631 0.660942 0.837055 Ir\n0.672369 0.333311 0.162945 Ir\n0.994687 0.992970 0.735563 Ir\n0.005313 0.998283 0.264437 Ir\n0.671305 0.339009 0.803844 Ir\n0.328695 0.667703 0.196156 Ir\n0.334579 0.667271 0.752626 Ir\n0.665421 0.332693 0.247374 Ir\n0.000000 0.978851 1.000000 Pd\n0.404994 0.740424 0.932402 Pd\n0.595006 0.335430 0.067598 Pd\n0.598702 0.263980 0.708003 Pd\n0.401298 0.665278 0.291997 Pd\n0.064184 0.066603 0.640195 Pd\n0.935816 0.002420 0.359805 Pd\n0.666196 0.313790 0.427490 Pd\n0.333804 0.647594 0.572510 Pd\n0.326878 0.814871 0.984819 O\n0.491165 0.676232 0.985123 O\n0.169624 0.489649 0.993766 O\n0.673122 0.487994 0.015181 O\n0.830376 0.320025 0.006234 O\n0.508835 0.185067 0.014877 O\n0.814674 0.325110 0.848721 O\n0.505092 0.179350 0.847753 O\n0.668342 0.491702 0.848326 O\n0.185326 0.510436 0.151279 O\n0.331658 0.823360 0.151674 O\n0.494908 0.674258 0.152247 O\n0.993081 0.144257 0.692720 O\n0.149590 0.002446 0.692658 O\n0.828716 0.819433 0.703920 O\n0.006919 0.151176 0.307280 O\n0.171284 0.990716 0.296080 O\n0.850410 0.852855 0.307342 O\n0.677034 0.189506 0.655790 O\n0.514100 0.326509 0.654506 O\n0.833255 0.511399 0.645224 O\n0.322966 0.512472 0.344210 O\n0.166745 0.678145 0.354776 O\n0.485900 0.812410 0.345494 O\n0.497941 0.824168 0.631286 O\n0.324650 0.512844 0.627566 O\n0.186087 0.683129 0.629617 O\n0.502059 0.326228 0.368714 O\n0.813913 0.497042 0.370383 O\n0.675350 0.188194 0.372434 O\n0.829804 0.341492 0.567388 O\n0.511691 0.167575 0.568347 O\n0.657008 0.481749 0.567274 O\n0.170196 0.511689 0.432612 O\n0.342992 0.824741 0.432726 O\n0.488309 0.655885 0.431653 O\n0.998519 0.151476 0.587585 O\n0.140681 0.994845 0.587101 O\n0.816967 0.828957 0.575717 O\n0.001481 0.152957 0.412415 O\n0.183033 0.011990 0.424283 O\n0.859319 0.854164 0.412899 O\n0.328694 0.515042 0.517542 O\n0.180907 0.672023 0.513107 O\n0.489566 0.819850 0.514291 O\n0.671306 0.186348 0.482458 O\n0.510434 0.330284 0.485709 O\n0.819093 0.491117 0.486893 O\n0.000000 0.849448 0.500000 O\n0.849240 0.003987 0.497586 O\n0.150760 0.154747 0.502414 O\n0.841948 0.992395 0.941573 O\n0.151002 0.159130 0.941781 O\n0.007856 0.852433 0.944630 O\n0.158052 0.150447 0.058427 O\n0.992144 0.844576 0.055370 O\n0.848998 0.008128 0.058219 O\n0.995529 0.153854 0.860087 O\n0.162048 0.003228 0.859616 O\n0.843104 0.839833 0.859445 O\n0.004471 0.158325 0.139913 O\n0.156896 0.996729 0.140555 O\n0.837952 0.841180 0.140384 O\n0.831326 0.488517 0.929138 O\n0.658225 0.169124 0.929167 O\n0.508343 0.344124 0.930623 O\n0.168674 0.657191 0.070862 O\n0.491657 0.835781 0.069377 O\n0.341775 0.510899 0.070833 O\n0.332560 0.813868 0.879836 O\n0.478416 0.666081 0.880172 O\n0.159947 0.495164 0.867885 O\n0.667440 0.481308 0.120164 O\n0.840053 0.335217 0.132115 O\n0.521584 0.187665 0.119828 O\n0.840551 0.997366 0.779485 O\n0.159615 0.159724 0.778064 O\n0.006223 0.843867 0.779169 O\n0.159449 0.156814 0.220515 O\n0.993777 0.837644 0.220831 O\n0.840385 0.000109 0.221936 O\n0.663910 0.186288 0.761337 O\n0.524200 0.337836 0.759915 O\n0.838647 0.499265 0.772047 O\n0.336090 0.522378 0.238663 O\n0.161353 0.660618 0.227953 O\n0.475800 0.813637 0.240085 O\n0.490683 0.823179 0.794275 O\n0.329292 0.505930 0.792941 O\n0.182233 0.673962 0.793364 O\n0.509317 0.332496 0.205725 O\n0.817767 0.491730 0.206636 O\n0.670708 0.176638 0.207059 O\n0.341441 0.831160 0.712117 O\n0.487276 0.656235 0.711445 O\n0.168503 0.510916 0.711770 O\n0.658559 0.489718 0.287883 O\n0.831497 0.342413 0.288230 O\n0.512724 0.168959 0.288555 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Ba",
"Ir",
"Pd",
"O"
],
"chemical_system": "Ba-Ir-O-Pd",
"density": 7.667056819116377,
"density_atomic": 0.06216942163941618,
"volume": 2798.803582397843,
"volume_molar": 9.686660421144868,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
"formula_anonymous": "A3B8C14D33",
"energy": -1197.4169926,
"energy_per_atom": -6.881706854022989,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.4039926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.3163417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.833000Z",
"spacegroup": 5
},
{
"id": "mp-662600",
"created_at": "2022-09-04T14:40:58.343938Z",
"structure_string": "La40 Ti22 S88 O12\n1.0\n10.490285 0.000000 0.000000\n0.000000 14.421275 0.000000\n0.000000 0.000000 22.813700\nLa Ti S O\n40 22 88 12\ndirect\n0.049260 0.959311 0.839505 La\n0.049260 0.540689 0.839505 La\n0.363777 0.462314 0.335869 La\n0.364378 0.750000 0.339591 La\n0.612746 0.250000 0.034153 La\n0.363777 0.462314 0.164131 La\n0.952684 0.750000 0.158845 La\n0.950740 0.459311 0.160495 La\n0.332910 0.055202 0.530912 La\n0.926040 0.750000 0.966916 La\n0.332910 0.055202 0.969088 La\n0.926040 0.750000 0.533084 La\n0.950740 0.040689 0.339505 La\n0.049260 0.540689 0.660495 La\n0.047316 0.250000 0.658845 La\n0.332910 0.444798 0.969088 La\n0.636223 0.537686 0.835869 La\n0.635622 0.250000 0.660409 La\n0.073960 0.250000 0.466917 La\n0.364378 0.750000 0.160409 La\n0.950740 0.040689 0.160495 La\n0.387254 0.750000 0.534153 La\n0.636223 0.962314 0.835869 La\n0.612746 0.250000 0.465847 La\n0.667090 0.944798 0.469088 La\n0.667090 0.555202 0.030912 La\n0.950740 0.459311 0.339505 La\n0.636223 0.962314 0.664131 La\n0.387254 0.750000 0.965847 La\n0.635622 0.250000 0.839591 La\n0.636223 0.537686 0.664131 La\n0.952684 0.750000 0.341155 La\n0.049260 0.959311 0.660495 La\n0.363777 0.037686 0.335869 La\n0.073960 0.250000 0.033084 La\n0.332910 0.444798 0.530912 La\n0.047316 0.250000 0.841155 La\n0.667090 0.555202 0.469088 La\n0.363777 0.037686 0.164131 La\n0.667090 0.944798 0.030912 La\n0.841113 0.750000 0.750000 Ti\n0.339129 0.598260 0.750000 Ti\n0.158887 0.250000 0.250000 Ti\n0.155482 0.618606 0.062189 Ti\n0.664657 0.632882 0.250000 Ti\n0.335343 0.132882 0.750000 Ti\n0.543038 0.750000 0.750000 Ti\n0.155482 0.881394 0.062189 Ti\n0.335343 0.367118 0.750000 Ti\n0.664657 0.867118 0.250000 Ti\n0.456962 0.250000 0.250000 Ti\n0.844518 0.381394 0.937811 Ti\n0.339129 0.901740 0.750000 Ti\n0.155482 0.881394 0.437811 Ti\n0.141585 0.750000 0.750000 Ti\n0.844518 0.118606 0.562189 Ti\n0.858415 0.250000 0.250000 Ti\n0.844518 0.118606 0.937811 Ti\n0.660871 0.098260 0.250000 Ti\n0.660871 0.401740 0.250000 Ti\n0.155482 0.618606 0.437811 Ti\n0.844518 0.381394 0.562189 Ti\n0.921753 0.887060 0.070080 S\n0.839500 0.380608 0.043612 S\n0.160500 0.619392 0.956388 S\n0.661334 0.250000 0.181853 S\n0.498306 0.088357 0.066132 S\n0.841779 0.116564 0.829812 S\n0.161225 0.060147 0.425251 S\n0.498306 0.411643 0.066132 S\n0.389024 0.880216 0.068762 S\n0.838775 0.939853 0.574749 S\n0.338877 0.250000 0.673174 S\n0.078247 0.387060 0.929920 S\n0.839500 0.119392 0.043612 S\n0.841779 0.383436 0.829812 S\n0.334162 0.008347 0.670590 S\n0.670241 0.750000 0.011726 S\n0.161225 0.439853 0.074749 S\n0.319732 0.250000 0.331450 S\n0.334162 0.491653 0.670590 S\n0.334162 0.491653 0.829410 S\n0.105859 0.386505 0.750000 S\n0.105859 0.113495 0.750000 S\n0.389024 0.619784 0.068762 S\n0.158221 0.616564 0.170188 S\n0.665838 0.508347 0.170590 S\n0.839500 0.380608 0.456388 S\n0.665838 0.991653 0.329410 S\n0.841779 0.383436 0.670188 S\n0.661123 0.750000 0.173174 S\n0.610976 0.119784 0.931238 S\n0.501694 0.911643 0.566132 S\n0.501694 0.588357 0.566132 S\n0.665838 0.991653 0.170590 S\n0.921753 0.887060 0.429920 S\n0.078247 0.387060 0.570080 S\n0.338877 0.250000 0.826826 S\n0.838775 0.939853 0.925251 S\n0.670241 0.750000 0.488274 S\n0.841779 0.116564 0.670188 S\n0.001605 0.250000 0.334081 S\n0.160500 0.619392 0.543612 S\n0.661334 0.250000 0.318147 S\n0.158221 0.883436 0.170188 S\n0.610976 0.380216 0.931238 S\n0.838775 0.560147 0.574749 S\n0.319732 0.250000 0.168550 S\n0.329759 0.250000 0.988274 S\n0.567976 0.114742 0.750000 S\n0.432024 0.885258 0.250000 S\n0.501694 0.588357 0.933868 S\n0.160500 0.880608 0.956388 S\n0.001605 0.250000 0.165919 S\n0.161225 0.060147 0.074749 S\n0.498306 0.411643 0.433868 S\n0.998395 0.750000 0.665919 S\n0.389024 0.619784 0.431238 S\n0.665838 0.508347 0.329410 S\n0.078247 0.112940 0.929920 S\n0.338666 0.750000 0.681853 S\n0.498306 0.088357 0.433868 S\n0.161225 0.439853 0.425251 S\n0.846545 0.580617 0.750000 S\n0.921753 0.612940 0.070080 S\n0.680268 0.750000 0.831450 S\n0.153455 0.080617 0.250000 S\n0.158221 0.883436 0.329812 S\n0.894141 0.613495 0.250000 S\n0.680268 0.750000 0.668550 S\n0.501694 0.911643 0.933868 S\n0.334162 0.008347 0.829410 S\n0.338666 0.750000 0.818147 S\n0.078247 0.112940 0.570080 S\n0.158221 0.616564 0.329812 S\n0.998395 0.750000 0.834081 S\n0.661123 0.750000 0.326826 S\n0.921753 0.612940 0.429920 S\n0.160500 0.880608 0.543612 S\n0.839500 0.119392 0.456388 S\n0.567976 0.385258 0.750000 S\n0.432024 0.614742 0.250000 S\n0.894141 0.886505 0.250000 S\n0.153455 0.419383 0.250000 S\n0.389024 0.880216 0.431238 S\n0.329759 0.250000 0.511726 S\n0.610976 0.119784 0.568762 S\n0.838775 0.560147 0.925251 S\n0.846545 0.919383 0.750000 S\n0.610976 0.380216 0.568762 S\n0.143329 0.750000 0.435791 O\n0.847786 0.113603 0.250000 O\n0.525304 0.887266 0.750000 O\n0.525304 0.612734 0.750000 O\n0.856671 0.250000 0.935791 O\n0.847786 0.386397 0.250000 O\n0.143329 0.750000 0.064209 O\n0.152214 0.613603 0.750000 O\n0.474696 0.387266 0.250000 O\n0.856671 0.250000 0.564209 O\n0.474696 0.112734 0.250000 O\n0.152214 0.886397 0.750000 O\n",
"nsites": 162,
"nelements": 4,
"elements": [
"La",
"Ti",
"S",
"O"
],
"chemical_system": "La-O-S-Ti",
"density": 4.629916556503005,
"density_atomic": 0.04693840657883504,
"volume": 3451.331474746893,
"volume_molar": 12.829878981693936,
"formula_full": "La40 Ti22 S88 O12",
"formula_reduced": "La20Ti11(S22O3)2",
"formula_anonymous": "A6B11C20D44",
"energy": -1182.37938792,
"energy_per_atom": -7.298638197037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.87138792,
"band_gap": 0.2809999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.163553,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.517000Z",
"spacegroup": 59
},
{
"id": "mp-1201422",
"created_at": "2022-09-04T14:47:58.673736Z",
"structure_string": "V8 H112 C48 Cl8 O28\n1.0\n8.978146 0.000000 0.000000\n0.000000 11.533031 0.000000\n-4.504623 0.000000 22.958293\nV H C Cl O\n8 112 48 8 28\ndirect\n0.200975 0.037097 0.669290 V\n0.799025 0.537097 0.830710 V\n0.799025 0.962903 0.330710 V\n0.200975 0.462903 0.169290 V\n0.412360 0.206827 0.610464 V\n0.587640 0.706827 0.889536 V\n0.587640 0.793173 0.389536 V\n0.412360 0.293173 0.110464 V\n0.694182 0.141929 0.722023 H\n0.305818 0.641929 0.777977 H\n0.305818 0.858071 0.277977 H\n0.694182 0.358071 0.222023 H\n0.685795 0.159305 0.796795 H\n0.314205 0.659305 0.703205 H\n0.314205 0.840695 0.203205 H\n0.685795 0.340695 0.296795 H\n0.609210 0.031899 0.758863 H\n0.390790 0.531899 0.741137 H\n0.390790 0.968101 0.241137 H\n0.609210 0.468101 0.258863 H\n0.266464 0.811142 0.592251 H\n0.733536 0.311142 0.907749 H\n0.733536 0.188858 0.407749 H\n0.266464 0.688858 0.092251 H\n0.315714 0.811934 0.521861 H\n0.684286 0.311934 0.978139 H\n0.684286 0.188066 0.478139 H\n0.315714 0.688066 0.021861 H\n0.447781 0.862127 0.583255 H\n0.552219 0.362127 0.916745 H\n0.552219 0.137873 0.416745 H\n0.447781 0.637873 0.083255 H\n0.719917 0.954965 0.622526 H\n0.280083 0.454965 0.877474 H\n0.280083 0.045035 0.377474 H\n0.719917 0.545035 0.122526 H\n0.735495 0.807104 0.645927 H\n0.264505 0.307104 0.854073 H\n0.264505 0.192896 0.354073 H\n0.735495 0.692896 0.145927 H\n0.806906 0.919613 0.695732 H\n0.193094 0.419613 0.804268 H\n0.193094 0.080387 0.304268 H\n0.806906 0.580387 0.195732 H\n0.452455 0.583403 0.608269 H\n0.547545 0.083403 0.891731 H\n0.547545 0.416597 0.391731 H\n0.452455 0.916597 0.108269 H\n0.648084 0.584746 0.603716 H\n0.351916 0.084746 0.896284 H\n0.351916 0.415254 0.396284 H\n0.648084 0.915254 0.103716 H\n0.516778 0.504448 0.552096 H\n0.483222 0.004448 0.947904 H\n0.483222 0.495552 0.447904 H\n0.516778 0.995552 0.052096 H\n0.492338 0.282974 0.739375 H\n0.507662 0.782974 0.760625 H\n0.507662 0.717026 0.260625 H\n0.492338 0.217026 0.239375 H\n0.405703 0.171980 0.774796 H\n0.594297 0.671980 0.725204 H\n0.594297 0.828020 0.225204 H\n0.405703 0.328020 0.274796 H\n0.139262 0.975162 0.531325 H\n0.860738 0.475162 0.968675 H\n0.860738 0.024838 0.468675 H\n0.139262 0.524838 0.031325 H\n0.316688 0.021370 0.516113 H\n0.683312 0.521370 0.983887 H\n0.683312 0.978630 0.483887 H\n0.316688 0.478630 0.016113 H\n0.923720 0.843202 0.586017 H\n0.076280 0.343202 0.913983 H\n0.076280 0.156798 0.413983 H\n0.923720 0.656798 0.086017 H\n0.016203 0.815857 0.659964 H\n0.983797 0.315857 0.840036 H\n0.983797 0.184143 0.340036 H\n0.016203 0.684143 0.159964 H\n0.610500 0.455640 0.684175 H\n0.389500 0.955640 0.815825 H\n0.389500 0.544360 0.315825 H\n0.610500 0.044360 0.184175 H\n0.672836 0.374922 0.628142 H\n0.327164 0.874922 0.871858 H\n0.327164 0.625078 0.371858 H\n0.672836 0.125078 0.128142 H\n0.992541 0.331237 0.679315 H\n0.007459 0.831237 0.820685 H\n0.007459 0.668763 0.320685 H\n0.992541 0.168763 0.179315 H\n0.188755 0.366204 0.685067 H\n0.811245 0.866204 0.814933 H\n0.811245 0.633796 0.314933 H\n0.188755 0.133796 0.185067 H\n0.965207 0.507142 0.621726 H\n0.034793 0.007142 0.878274 H\n0.034793 0.492858 0.378274 H\n0.965207 0.992858 0.121726 H\n0.138158 0.482277 0.597165 H\n0.861842 0.982277 0.902835 H\n0.861842 0.517723 0.402835 H\n0.138158 0.017723 0.097165 H\n0.000612 0.390031 0.515113 H\n0.999388 0.890031 0.984887 H\n0.999388 0.609969 0.484887 H\n0.000612 0.109969 0.015113 H\n0.831728 0.389198 0.543721 H\n0.168272 0.889198 0.956279 H\n0.168272 0.610802 0.456279 H\n0.831728 0.110802 0.043721 H\n0.017634 0.188504 0.539111 H\n0.982366 0.688504 0.960889 H\n0.982366 0.811496 0.460889 H\n0.017634 0.311496 0.039111 H\n0.882870 0.204166 0.586235 H\n0.117130 0.704166 0.913765 H\n0.117130 0.795834 0.413765 H\n0.882870 0.295834 0.086235 H\n0.473089 0.188921 0.741127 C\n0.526911 0.688921 0.758873 C\n0.526911 0.811079 0.258873 C\n0.473089 0.311079 0.241127 C\n0.262159 0.979959 0.549036 C\n0.737841 0.479959 0.950964 C\n0.737841 0.020041 0.450964 C\n0.262159 0.520041 0.049036 C\n0.943572 0.877196 0.630929 C\n0.056428 0.377196 0.869071 C\n0.056428 0.122804 0.369071 C\n0.943572 0.622804 0.130929 C\n0.578277 0.426622 0.638568 C\n0.421723 0.926622 0.861432 C\n0.421723 0.573378 0.361432 C\n0.578277 0.073378 0.138568 C\n0.082960 0.347996 0.654420 C\n0.917040 0.847996 0.845580 C\n0.917040 0.652004 0.345580 C\n0.082960 0.152004 0.154420 C\n0.036825 0.440228 0.607401 C\n0.963175 0.940228 0.892599 C\n0.963175 0.559772 0.392599 C\n0.036825 0.059772 0.107401 C\n0.953808 0.370382 0.554029 C\n0.046192 0.870382 0.945971 C\n0.046192 0.629618 0.445971 C\n0.953808 0.129618 0.054029 C\n0.982308 0.243049 0.572414 C\n0.017692 0.743049 0.927586 C\n0.017692 0.756951 0.427586 C\n0.982308 0.256951 0.072414 C\n0.624137 0.125872 0.754836 C\n0.375863 0.625872 0.745164 C\n0.375863 0.874128 0.245164 C\n0.624137 0.374128 0.254836 C\n0.326823 0.859404 0.563233 C\n0.673177 0.359404 0.936767 C\n0.673177 0.140596 0.436767 C\n0.326823 0.640596 0.063233 C\n0.792326 0.892015 0.650091 C\n0.207674 0.392015 0.849909 C\n0.207674 0.107985 0.349909 C\n0.792326 0.607985 0.150091 C\n0.545537 0.530508 0.598039 C\n0.454463 0.030508 0.901961 C\n0.454463 0.469492 0.401961 C\n0.545537 0.969492 0.098039 C\n0.115142 0.114091 0.746696 Cl\n0.884858 0.614091 0.753304 Cl\n0.884858 0.885909 0.253304 Cl\n0.115142 0.385909 0.246696 Cl\n0.311135 0.252975 0.515950 Cl\n0.688865 0.752975 0.984050 Cl\n0.688865 0.747025 0.484050 Cl\n0.311135 0.247025 0.015950 Cl\n0.107320 0.244398 0.622202 O\n0.892680 0.744398 0.877798 O\n0.892680 0.755602 0.377798 O\n0.107320 0.255602 0.122202 O\n0.580491 0.163525 0.606066 O\n0.419509 0.663525 0.893934 O\n0.419509 0.836475 0.393934 O\n0.580491 0.336475 0.106066 O\n0.277961 0.918263 0.697432 O\n0.722039 0.418263 0.802568 O\n0.722039 0.081737 0.302568 O\n0.277961 0.581737 0.197432 O\n0.379785 0.154481 0.686488 O\n0.620215 0.654481 0.813512 O\n0.620215 0.845519 0.313512 O\n0.379785 0.345519 0.186488 O\n0.284725 0.057285 0.598274 O\n0.715275 0.557285 0.901726 O\n0.715275 0.942715 0.401726 O\n0.284725 0.442715 0.098274 O\n0.447834 0.353619 0.634946 O\n0.552166 0.853619 0.865054 O\n0.552166 0.646381 0.365054 O\n0.447834 0.146381 0.134946 O\n0.021737 0.985299 0.630467 O\n0.978263 0.485299 0.869533 O\n0.978263 0.014701 0.369533 O\n0.021737 0.514701 0.130467 O\n",
"nsites": 204,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-V",
"density": 1.2772747874285189,
"density_atomic": 0.08581445533905153,
"volume": 2377.221870068385,
"volume_molar": 7.017629764363846,
"formula_full": "V8 H112 C48 Cl8 O28",
"formula_reduced": "V2H28C12Cl2O7",
"formula_anonymous": "A2B2C7D12E28",
"energy": -1167.80022413,
"energy_per_atom": -5.724510902598039,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1130.05222413,
"band_gap": 2.3578,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1559939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.637000Z",
"spacegroup": 14
},
{
"id": "mp-1214991",
"created_at": "2022-09-04T14:40:37.960140Z",
"structure_string": "Cs16 Zn8 Si40 O96\n1.0\n0.000000 -13.884040 0.000000\n-13.871324 0.000000 0.000000\n0.000000 0.000000 -13.997826\nCs Zn Si O\n16 8 40 96\ndirect\n0.644349 0.873144 0.640629 Cs\n0.355651 0.126856 0.359371 Cs\n0.355651 0.626856 0.140629 Cs\n0.144349 0.126856 0.859371 Cs\n0.644349 0.373144 0.859371 Cs\n0.855651 0.873144 0.140629 Cs\n0.855651 0.373144 0.359371 Cs\n0.144349 0.626856 0.640629 Cs\n0.894142 0.621595 0.891483 Cs\n0.105858 0.378405 0.108517 Cs\n0.105858 0.878405 0.391483 Cs\n0.394142 0.378405 0.608517 Cs\n0.894142 0.121595 0.608517 Cs\n0.605858 0.621595 0.391483 Cs\n0.605858 0.121595 0.108517 Cs\n0.394142 0.878405 0.891483 Cs\n0.664907 0.879584 0.925817 Zn\n0.335093 0.120416 0.074183 Zn\n0.335093 0.620416 0.425817 Zn\n0.164907 0.120416 0.574183 Zn\n0.664907 0.379584 0.574183 Zn\n0.835093 0.879584 0.425817 Zn\n0.835093 0.379584 0.074183 Zn\n0.164907 0.620416 0.925817 Zn\n0.924406 0.836304 0.642055 Si\n0.075594 0.163696 0.357945 Si\n0.075594 0.663696 0.142055 Si\n0.424406 0.163696 0.857945 Si\n0.924406 0.336304 0.857945 Si\n0.575594 0.836304 0.142055 Si\n0.575594 0.336304 0.357945 Si\n0.424406 0.663696 0.642055 Si\n0.882730 0.914834 0.851668 Si\n0.117270 0.085166 0.148332 Si\n0.117270 0.585166 0.351668 Si\n0.382730 0.085166 0.648332 Si\n0.882730 0.414834 0.648332 Si\n0.617270 0.914834 0.351668 Si\n0.617270 0.414834 0.148332 Si\n0.382730 0.585166 0.851668 Si\n0.636577 0.593019 0.683903 Si\n0.363423 0.406981 0.316097 Si\n0.363423 0.906981 0.183903 Si\n0.136577 0.406981 0.816097 Si\n0.636577 0.093019 0.816097 Si\n0.863423 0.593019 0.183903 Si\n0.863423 0.093019 0.316097 Si\n0.136577 0.906981 0.683903 Si\n0.837645 0.628451 0.598235 Si\n0.162355 0.371549 0.401765 Si\n0.162355 0.871549 0.098235 Si\n0.337645 0.371549 0.901765 Si\n0.837645 0.128451 0.901765 Si\n0.662355 0.628451 0.098235 Si\n0.662355 0.128451 0.401765 Si\n0.337645 0.871549 0.598235 Si\n0.597017 0.656770 0.887996 Si\n0.402983 0.343230 0.112004 Si\n0.402983 0.843230 0.387996 Si\n0.097017 0.343230 0.612004 Si\n0.597017 0.156770 0.612004 Si\n0.902983 0.656770 0.387996 Si\n0.902983 0.156770 0.112004 Si\n0.097017 0.843230 0.887996 Si\n0.882071 0.900023 0.556782 O\n0.117929 0.099977 0.443218 O\n0.117929 0.599977 0.056782 O\n0.382071 0.099977 0.943218 O\n0.882071 0.400023 0.943218 O\n0.617929 0.900023 0.056782 O\n0.617929 0.400023 0.443218 O\n0.382071 0.599977 0.556782 O\n0.624213 0.981026 0.836830 O\n0.375787 0.018974 0.163170 O\n0.375787 0.518974 0.336830 O\n0.124213 0.018974 0.663170 O\n0.624213 0.481026 0.663170 O\n0.875787 0.981026 0.336830 O\n0.875787 0.481026 0.163170 O\n0.124213 0.518974 0.836830 O\n0.992496 0.897963 0.891325 O\n0.007504 0.102037 0.108675 O\n0.007504 0.602037 0.391325 O\n0.492496 0.102037 0.608675 O\n0.992496 0.397963 0.608675 O\n0.507504 0.897963 0.391325 O\n0.507504 0.397963 0.108675 O\n0.492496 0.602037 0.891325 O\n0.724192 0.647990 0.623856 O\n0.275808 0.352010 0.376144 O\n0.275808 0.852010 0.123856 O\n0.224192 0.352010 0.876144 O\n0.724192 0.147990 0.876144 O\n0.775808 0.647990 0.123856 O\n0.775808 0.147990 0.376144 O\n0.224192 0.852010 0.623856 O\n0.875039 0.534346 0.657902 O\n0.124961 0.465654 0.342098 O\n0.124961 0.965654 0.157902 O\n0.375039 0.465654 0.842098 O\n0.875039 0.034346 0.842098 O\n0.624961 0.534346 0.157902 O\n0.624961 0.034346 0.342098 O\n0.375039 0.965654 0.657902 O\n0.660220 0.610569 0.798556 O\n0.339780 0.389431 0.201444 O\n0.339780 0.889431 0.298556 O\n0.160220 0.389431 0.701444 O\n0.660220 0.110569 0.701444 O\n0.839780 0.610569 0.298556 O\n0.839780 0.110569 0.201444 O\n0.160220 0.889431 0.798556 O\n0.873617 0.871839 0.742539 O\n0.126383 0.128161 0.257461 O\n0.126383 0.628161 0.242539 O\n0.373617 0.128161 0.757461 O\n0.873617 0.371839 0.757461 O\n0.626383 0.871839 0.242539 O\n0.626383 0.371839 0.257461 O\n0.373617 0.628161 0.742539 O\n0.586463 0.770745 0.881858 O\n0.413537 0.229255 0.118142 O\n0.413537 0.729255 0.381858 O\n0.086463 0.229255 0.618142 O\n0.586463 0.270745 0.618142 O\n0.913537 0.770745 0.381858 O\n0.913537 0.270745 0.118142 O\n0.086463 0.729255 0.881858 O\n0.542537 0.659170 0.653492 O\n0.457463 0.340830 0.346508 O\n0.457463 0.840830 0.153492 O\n0.042537 0.340830 0.846508 O\n0.542537 0.159170 0.846508 O\n0.957463 0.659170 0.153492 O\n0.957463 0.159170 0.346508 O\n0.042537 0.840830 0.653492 O\n0.904203 0.718662 0.633343 O\n0.095797 0.281338 0.366657 O\n0.095797 0.781338 0.133343 O\n0.404203 0.281338 0.866657 O\n0.904203 0.218662 0.866657 O\n0.595797 0.718662 0.133343 O\n0.595797 0.218662 0.366657 O\n0.404203 0.781338 0.633343 O\n0.805400 0.867133 0.922078 O\n0.194600 0.132867 0.077922 O\n0.194600 0.632867 0.422078 O\n0.305400 0.132867 0.577922 O\n0.805400 0.367133 0.577922 O\n0.694600 0.867133 0.422078 O\n0.694600 0.367133 0.077922 O\n0.305400 0.632867 0.922078 O\n0.655898 0.614399 0.982674 O\n0.344102 0.385601 0.017326 O\n0.344102 0.885601 0.482674 O\n0.155898 0.385601 0.517326 O\n0.655898 0.114399 0.517326 O\n0.844102 0.614399 0.482674 O\n0.844102 0.114399 0.017326 O\n0.155898 0.885601 0.982674 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Cs",
"Zn",
"Si",
"O"
],
"chemical_system": "Cs-O-Si-Zn",
"density": 3.270223308605813,
"density_atomic": 0.059350669158066645,
"volume": 2695.8415510678974,
"volume_molar": 10.146710804492255,
"formula_full": "Cs16 Zn8 Si40 O96",
"formula_reduced": "Cs2ZnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1196.36376188,
"energy_per_atom": -7.477273511750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1130.41176188,
"band_gap": 4.182,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0080204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.851000Z",
"spacegroup": 61
},
{
"id": "mp-1180044",
"created_at": "2022-09-04T14:43:07.654009Z",
"structure_string": "P2 H48 W24 C12 N6 O80\n1.0\n8.559697 4.941943 8.751033\n-8.559697 4.941943 8.751033\n0.000000 -9.883886 8.751033\nP H W C N O\n2 48 24 12 6 80\ndirect\n0.734117 0.734117 0.734117 P\n0.265883 0.265883 0.265883 P\n0.872283 0.255835 0.872222 H\n0.255835 0.872222 0.872283 H\n0.872222 0.872283 0.255835 H\n0.127717 0.744165 0.127778 H\n0.744165 0.127778 0.127717 H\n0.127778 0.127717 0.744165 H\n0.786520 0.159381 0.891638 H\n0.159381 0.891638 0.786520 H\n0.891638 0.786520 0.159381 H\n0.786499 0.891631 0.159357 H\n0.891631 0.159357 0.786499 H\n0.159357 0.786499 0.891631 H\n0.213480 0.840619 0.108362 H\n0.840619 0.108362 0.213480 H\n0.108362 0.213480 0.840619 H\n0.213501 0.108369 0.840643 H\n0.108369 0.840643 0.213501 H\n0.840643 0.213501 0.108369 H\n0.658414 0.284309 0.658460 H\n0.284309 0.658460 0.658414 H\n0.658460 0.658414 0.284309 H\n0.341586 0.715691 0.341540 H\n0.715691 0.341540 0.341586 H\n0.341540 0.341586 0.715691 H\n0.655334 0.177004 0.760391 H\n0.177004 0.760391 0.655334 H\n0.760391 0.655334 0.177004 H\n0.655304 0.760386 0.177033 H\n0.760386 0.177033 0.655304 H\n0.177033 0.655304 0.760386 H\n0.344666 0.822996 0.239609 H\n0.822996 0.239609 0.344666 H\n0.239609 0.344666 0.822996 H\n0.344696 0.239614 0.822967 H\n0.239614 0.822967 0.344696 H\n0.822967 0.344696 0.239614 H\n0.712605 0.325733 0.809256 H\n0.325733 0.809256 0.712605 H\n0.809256 0.712605 0.325733 H\n0.712599 0.809259 0.325739 H\n0.809259 0.325739 0.712599 H\n0.325739 0.712599 0.809259 H\n0.287395 0.674267 0.190744 H\n0.674267 0.190744 0.287395 H\n0.190744 0.287395 0.674267 H\n0.287401 0.190741 0.674261 H\n0.190741 0.674261 0.287401 H\n0.674261 0.287401 0.190741 H\n0.916999 0.697551 0.917005 W\n0.697551 0.917005 0.916999 W\n0.917005 0.916999 0.697551 W\n0.083001 0.302449 0.082995 W\n0.302449 0.082995 0.083001 W\n0.082995 0.083001 0.302449 W\n0.741120 0.521053 0.946302 W\n0.521053 0.946302 0.741120 W\n0.946302 0.741120 0.521053 W\n0.741132 0.946291 0.521052 W\n0.946291 0.521052 0.741132 W\n0.521052 0.741132 0.946291 W\n0.258880 0.478947 0.053698 W\n0.478947 0.053698 0.258880 W\n0.053698 0.258880 0.478947 W\n0.258868 0.053709 0.478948 W\n0.053709 0.478948 0.258868 W\n0.478948 0.258868 0.053709 W\n0.550925 0.550933 0.755339 W\n0.550933 0.755339 0.550925 W\n0.755339 0.550925 0.550933 W\n0.449075 0.449067 0.244661 W\n0.449067 0.244661 0.449075 W\n0.244661 0.449075 0.449067 W\n0.833864 0.207684 0.833845 C\n0.207684 0.833845 0.833864 C\n0.833845 0.833864 0.207684 C\n0.166136 0.792316 0.166155 C\n0.792316 0.166155 0.166136 C\n0.166155 0.166136 0.792316 C\n0.705519 0.224886 0.705520 C\n0.224886 0.705520 0.705519 C\n0.705520 0.705519 0.224886 C\n0.294481 0.775114 0.294480 C\n0.775114 0.294480 0.294481 C\n0.294480 0.294481 0.775114 C\n0.764740 0.277984 0.764733 N\n0.277984 0.764733 0.764740 N\n0.764733 0.764740 0.277984 N\n0.235260 0.722016 0.235267 N\n0.722016 0.235267 0.235260 N\n0.235267 0.235260 0.722016 N\n0.802862 0.655272 0.802862 O\n0.655272 0.802862 0.802862 O\n0.802862 0.802862 0.655272 O\n0.197138 0.344728 0.197138 O\n0.344728 0.197138 0.197138 O\n0.197138 0.197138 0.344728 O\n0.675216 0.675216 0.675216 O\n0.324784 0.324784 0.324784 O\n0.800082 0.800086 0.954468 O\n0.800086 0.954468 0.800082 O\n0.954468 0.800082 0.800086 O\n0.199918 0.199914 0.045532 O\n0.199914 0.045532 0.199918 O\n0.045532 0.199918 0.199914 O\n0.632176 0.632185 0.981313 O\n0.632185 0.981313 0.632176 O\n0.981313 0.632176 0.632185 O\n0.367824 0.367815 0.018687 O\n0.367815 0.018687 0.367824 O\n0.018687 0.367824 0.367815 O\n0.653387 0.497503 0.848595 O\n0.497503 0.848595 0.653387 O\n0.848595 0.653387 0.497503 O\n0.653409 0.848579 0.497493 O\n0.848579 0.497493 0.653409 O\n0.497493 0.653409 0.848579 O\n0.346613 0.502497 0.151405 O\n0.502497 0.151405 0.346613 O\n0.151405 0.346613 0.502497 O\n0.346591 0.151421 0.502507 O\n0.151421 0.502507 0.346591 O\n0.502507 0.346591 0.151421 O\n0.838900 0.590460 0.996052 O\n0.590460 0.996052 0.838900 O\n0.996052 0.838900 0.590460 O\n0.838914 0.996042 0.590454 O\n0.996042 0.590454 0.838914 O\n0.590454 0.838914 0.996042 O\n0.161100 0.409540 0.003948 O\n0.409540 0.003948 0.161100 O\n0.003948 0.161100 0.409540 O\n0.161086 0.003958 0.409546 O\n0.003958 0.409546 0.161086 O\n0.409546 0.161086 0.003958 O\n0.858482 0.455807 0.858495 O\n0.455807 0.858495 0.858482 O\n0.858495 0.858482 0.455807 O\n0.141518 0.544193 0.141505 O\n0.544193 0.141505 0.141518 O\n0.141505 0.141518 0.544193 O\n0.646134 0.488312 0.646141 O\n0.488312 0.646141 0.646134 O\n0.646141 0.646134 0.488312 O\n0.353866 0.511688 0.353859 O\n0.511688 0.353859 0.353866 O\n0.353859 0.353866 0.511688 O\n0.001498 0.709761 0.001501 O\n0.709761 0.001501 0.001498 O\n0.001501 0.001498 0.709761 O\n0.998502 0.290239 0.998499 O\n0.290239 0.998499 0.998502 O\n0.998499 0.998502 0.290239 O\n0.721688 0.420940 0.047179 O\n0.420940 0.047179 0.721688 O\n0.047179 0.721688 0.420940 O\n0.721697 0.047167 0.420939 O\n0.047167 0.420939 0.721697 O\n0.420939 0.721697 0.047167 O\n0.278312 0.579060 0.952821 O\n0.579060 0.952821 0.278312 O\n0.952821 0.278312 0.579060 O\n0.278303 0.952833 0.579061 O\n0.952833 0.579061 0.278303 O\n0.579061 0.278303 0.952833 O\n0.462926 0.462939 0.788597 O\n0.462939 0.788597 0.462926 O\n0.788597 0.462926 0.462939 O\n0.537074 0.537061 0.211403 O\n0.537061 0.211403 0.537074 O\n0.211403 0.537074 0.537061 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"P",
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-W",
"density": 4.508619562071588,
"density_atomic": 0.07743935934278609,
"volume": 2221.09275515362,
"volume_molar": 7.776589077064718,
"formula_full": "P2 H48 W24 C12 N6 O80",
"formula_reduced": "PH24W12C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1294.24681122,
"energy_per_atom": -7.524690762906976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1130.60881122,
"band_gap": 3.3213,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.387000Z",
"spacegroup": 166
},
{
"id": "mp-1195212",
"created_at": "2022-09-04T14:39:33.397809Z",
"structure_string": "Rb16 Si40 Ni8 O96\n1.0\n0.000000 0.000000 13.898192\n13.633839 0.000000 0.000000\n-0.000000 13.808607 0.000000\nRb Si Ni O\n16 40 8 96\ndirect\n0.369459 0.627803 0.135619 Rb\n0.630541 0.127803 0.364381 Rb\n0.130541 0.372197 0.635619 Rb\n0.869459 0.872197 0.864381 Rb\n0.630541 0.372197 0.864381 Rb\n0.369459 0.872197 0.635619 Rb\n0.869459 0.627803 0.364381 Rb\n0.130541 0.127803 0.135619 Rb\n0.106212 0.875463 0.372974 Rb\n0.893788 0.375463 0.127026 Rb\n0.393788 0.124537 0.872974 Rb\n0.606212 0.624537 0.627026 Rb\n0.893788 0.124537 0.627026 Rb\n0.106212 0.624537 0.872974 Rb\n0.606212 0.875463 0.127026 Rb\n0.393788 0.375463 0.372974 Rb\n0.901882 0.634806 0.665495 Si\n0.098118 0.134806 0.834505 Si\n0.598118 0.365194 0.165495 Si\n0.401882 0.865194 0.334505 Si\n0.098118 0.365194 0.334505 Si\n0.901882 0.865194 0.165495 Si\n0.401882 0.634806 0.834505 Si\n0.598118 0.134806 0.665495 Si\n0.859064 0.087278 0.118589 Si\n0.140936 0.587278 0.381411 Si\n0.640936 0.912722 0.618589 Si\n0.359064 0.412722 0.881411 Si\n0.140936 0.912722 0.881411 Si\n0.859064 0.412722 0.618589 Si\n0.359064 0.087278 0.381411 Si\n0.640936 0.587278 0.118589 Si\n0.395506 0.168444 0.584215 Si\n0.604494 0.668444 0.915785 Si\n0.104494 0.831556 0.084215 Si\n0.895506 0.331556 0.415785 Si\n0.604494 0.831556 0.415785 Si\n0.395506 0.331556 0.084215 Si\n0.895506 0.168444 0.915785 Si\n0.104494 0.668444 0.584215 Si\n0.683748 0.402887 0.368095 Si\n0.316252 0.902887 0.131905 Si\n0.816252 0.597113 0.868095 Si\n0.183748 0.097113 0.631905 Si\n0.316252 0.597113 0.631905 Si\n0.683748 0.097113 0.868095 Si\n0.183748 0.402887 0.131905 Si\n0.816252 0.902887 0.368095 Si\n0.140110 0.340299 0.921412 Si\n0.859890 0.840299 0.578588 Si\n0.359890 0.659701 0.421412 Si\n0.640110 0.159701 0.078588 Si\n0.859890 0.659701 0.078588 Si\n0.140110 0.159701 0.421412 Si\n0.640110 0.340299 0.578588 Si\n0.359890 0.840299 0.921412 Si\n0.576924 0.883799 0.841328 Ni\n0.423076 0.383799 0.658672 Ni\n0.923076 0.116201 0.341328 Ni\n0.076924 0.616201 0.158672 Ni\n0.423076 0.116201 0.158672 Ni\n0.576924 0.616201 0.341328 Ni\n0.076924 0.883799 0.658672 Ni\n0.923076 0.383799 0.841328 Ni\n0.352960 0.966809 0.369460 O\n0.647040 0.466809 0.130540 O\n0.147040 0.033191 0.869460 O\n0.852960 0.533191 0.630540 O\n0.647040 0.033191 0.630540 O\n0.352960 0.533191 0.869460 O\n0.852960 0.966809 0.130540 O\n0.147040 0.466809 0.369460 O\n0.085979 0.602045 0.486624 O\n0.914021 0.102045 0.013376 O\n0.414021 0.397955 0.986624 O\n0.585979 0.897955 0.513376 O\n0.914021 0.397955 0.513376 O\n0.085979 0.897955 0.986624 O\n0.585979 0.602045 0.013376 O\n0.414021 0.102045 0.486624 O\n0.019471 0.867604 0.161639 O\n0.980529 0.367604 0.338361 O\n0.480529 0.132396 0.661639 O\n0.519471 0.632396 0.838361 O\n0.980529 0.132396 0.838361 O\n0.019471 0.632396 0.661639 O\n0.519471 0.867604 0.338361 O\n0.480529 0.367604 0.161639 O\n0.895094 0.216760 0.438710 O\n0.104906 0.716760 0.061290 O\n0.604906 0.783240 0.938710 O\n0.395094 0.283240 0.561290 O\n0.104906 0.783240 0.561290 O\n0.895094 0.283240 0.938710 O\n0.395094 0.216760 0.061290 O\n0.604906 0.716760 0.438710 O\n0.128450 0.155317 0.722083 O\n0.871550 0.655317 0.777917 O\n0.371550 0.844683 0.222083 O\n0.628450 0.344683 0.277917 O\n0.871550 0.844683 0.277917 O\n0.128450 0.344683 0.222083 O\n0.628450 0.155317 0.777917 O\n0.371550 0.655317 0.722083 O\n0.752491 0.878633 0.606443 O\n0.247509 0.378633 0.893557 O\n0.747509 0.121367 0.106443 O\n0.252491 0.621367 0.393557 O\n0.247509 0.121367 0.393557 O\n0.752491 0.621367 0.106443 O\n0.252491 0.878633 0.893557 O\n0.747509 0.378633 0.606443 O\n0.821399 0.480411 0.866298 O\n0.178601 0.980411 0.633702 O\n0.678601 0.519589 0.366298 O\n0.321399 0.019589 0.133702 O\n0.178601 0.519589 0.133702 O\n0.821399 0.019589 0.366298 O\n0.321399 0.480411 0.633702 O\n0.678601 0.980411 0.866298 O\n0.627209 0.148957 0.960091 O\n0.372791 0.648957 0.539909 O\n0.872791 0.851043 0.460091 O\n0.127209 0.351043 0.039909 O\n0.372791 0.851043 0.039909 O\n0.627209 0.351043 0.460091 O\n0.127209 0.148957 0.539909 O\n0.872791 0.648957 0.960091 O\n0.563198 0.398362 0.642428 O\n0.436802 0.898362 0.857572 O\n0.936802 0.601638 0.142428 O\n0.063198 0.101638 0.357572 O\n0.436802 0.601638 0.357572 O\n0.563198 0.101638 0.142428 O\n0.063198 0.398362 0.857572 O\n0.936802 0.898362 0.642428 O\n0.358844 0.719391 0.905600 O\n0.641156 0.219391 0.594400 O\n0.141156 0.280609 0.405600 O\n0.858844 0.780609 0.094400 O\n0.641156 0.280609 0.094400 O\n0.358844 0.780609 0.405600 O\n0.858844 0.719391 0.594400 O\n0.141156 0.219391 0.905600 O\n0.584325 0.644669 0.201893 O\n0.415675 0.144669 0.298107 O\n0.915675 0.355331 0.701893 O\n0.084325 0.855331 0.798107 O\n0.415675 0.355331 0.798107 O\n0.584325 0.855331 0.701893 O\n0.084325 0.644669 0.298107 O\n0.915675 0.144669 0.201893 O\n0.296509 0.367809 0.138812 O\n0.703491 0.867809 0.361188 O\n0.203491 0.632191 0.638812 O\n0.796509 0.132191 0.861188 O\n0.703491 0.632191 0.861188 O\n0.296509 0.132191 0.638812 O\n0.796509 0.367809 0.361188 O\n0.203491 0.867809 0.138812 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Rb-Si",
"density": 2.853560981172983,
"density_atomic": 0.061149603430894865,
"volume": 2616.533730767623,
"volume_molar": 9.848209018731605,
"formula_full": "Rb16 Si40 Ni8 O96",
"formula_reduced": "Rb2Si5NiO12",
"formula_anonymous": "AB2C5D12",
"energy": -1217.53376274,
"energy_per_atom": -7.609586017124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.25376274,
"band_gap": 3.8397,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.154000Z",
"spacegroup": 61
},
{
"id": "mp-704360",
"created_at": "2022-09-04T14:46:34.209752Z",
"structure_string": "K24 Na8 V8 S28 O120\n1.0\n9.709171 0.000000 0.000000\n0.000000 9.709171 0.000000\n0.000000 0.000000 30.086172\nK Na V S O\n24 8 8 28 120\ndirect\n0.063839 0.940859 0.812275 K\n0.991268 0.676328 0.404218 K\n0.917433 0.396270 0.518649 K\n0.603730 0.082567 0.981351 K\n0.936161 0.059141 0.312275 K\n0.008732 0.323672 0.904218 K\n0.896270 0.582567 0.768649 K\n0.563839 0.559141 0.437725 K\n0.559141 0.563839 0.562275 K\n0.440859 0.436161 0.062275 K\n0.082567 0.603730 0.018649 K\n0.176328 0.508732 0.654218 K\n0.417433 0.103730 0.731351 K\n0.582567 0.896270 0.231351 K\n0.491268 0.823672 0.845782 K\n0.436161 0.440859 0.937725 K\n0.940859 0.063839 0.187725 K\n0.508732 0.176328 0.345782 K\n0.676328 0.991268 0.595782 K\n0.396270 0.917433 0.481351 K\n0.103730 0.417433 0.268649 K\n0.059141 0.936161 0.687725 K\n0.823672 0.491268 0.154218 K\n0.323672 0.008732 0.095782 K\n0.340321 0.227246 0.572365 Na\n0.727246 0.159679 0.822365 Na\n0.227246 0.340321 0.427635 Na\n0.772754 0.659679 0.927635 Na\n0.659679 0.772754 0.072365 Na\n0.840321 0.272754 0.677635 Na\n0.159679 0.727246 0.177635 Na\n0.272754 0.840321 0.322365 Na\n0.327545 0.429312 0.814617 V\n0.672455 0.570688 0.314617 V\n0.929312 0.172455 0.064617 V\n0.172455 0.929312 0.935383 V\n0.570688 0.672455 0.685383 V\n0.429312 0.327545 0.185383 V\n0.827545 0.070688 0.435383 V\n0.070688 0.827545 0.564617 V\n0.712994 0.287006 0.250000 S\n0.212994 0.212994 0.000000 S\n0.147399 0.386932 0.131524 S\n0.766457 0.440750 0.026564 S\n0.990139 0.852907 0.095577 S\n0.352907 0.509861 0.345577 S\n0.787006 0.787006 0.500000 S\n0.352601 0.886932 0.618476 S\n0.059250 0.266457 0.776564 S\n0.852601 0.613068 0.631524 S\n0.233543 0.559250 0.526564 S\n0.287006 0.712994 0.750000 S\n0.852907 0.990139 0.904423 S\n0.886932 0.352601 0.381524 S\n0.647093 0.490139 0.845577 S\n0.113068 0.647399 0.881524 S\n0.559250 0.233543 0.473436 S\n0.733543 0.940750 0.723436 S\n0.147093 0.009861 0.404423 S\n0.386932 0.147399 0.868476 S\n0.613068 0.852601 0.368476 S\n0.509861 0.352907 0.654423 S\n0.490139 0.647093 0.154423 S\n0.940750 0.733543 0.276564 S\n0.266457 0.059250 0.223436 S\n0.009861 0.147093 0.595577 S\n0.647399 0.113068 0.118476 S\n0.440750 0.766457 0.973436 S\n0.881282 0.822033 0.538580 O\n0.215916 0.535616 0.874607 O\n0.299717 0.276611 0.855789 O\n0.822033 0.881282 0.461420 O\n0.188711 0.106899 0.438998 O\n0.118718 0.177967 0.038580 O\n0.182118 0.460660 0.090626 O\n0.978159 0.217648 0.815148 O\n0.393101 0.688711 0.188998 O\n0.656038 0.339902 0.488840 O\n0.177967 0.118718 0.961420 O\n0.021106 0.611918 0.918505 O\n0.680061 0.028118 0.759205 O\n0.807828 0.949324 0.859477 O\n0.039340 0.682118 0.840626 O\n0.646151 0.810704 0.515651 O\n0.813918 0.133124 0.914534 O\n0.186082 0.866876 0.414534 O\n0.343962 0.660098 0.988840 O\n0.189296 0.353849 0.984349 O\n0.723389 0.700283 0.644211 O\n0.133124 0.813918 0.085466 O\n0.715916 0.964384 0.375393 O\n0.660098 0.343962 0.011160 O\n0.388082 0.978894 0.581495 O\n0.111918 0.478894 0.168505 O\n0.521106 0.888082 0.331495 O\n0.028118 0.680061 0.240795 O\n0.339902 0.656038 0.511160 O\n0.319939 0.971882 0.259205 O\n0.090240 0.851165 0.973804 O\n0.217648 0.978159 0.184852 O\n0.893101 0.811289 0.061002 O\n0.633124 0.686082 0.164534 O\n0.949324 0.807828 0.140523 O\n0.284084 0.035616 0.875393 O\n0.677967 0.381282 0.288580 O\n0.817882 0.539340 0.590626 O\n0.810704 0.646151 0.484349 O\n0.539340 0.817882 0.409374 O\n0.180061 0.471882 0.490795 O\n0.971882 0.319939 0.740795 O\n0.366876 0.313918 0.664534 O\n0.819939 0.528118 0.990795 O\n0.200283 0.776611 0.894211 O\n0.483457 0.491556 0.848629 O\n0.688711 0.393101 0.811002 O\n0.535616 0.215916 0.125393 O\n0.782352 0.021841 0.684852 O\n0.516543 0.508444 0.348629 O\n0.016543 0.991556 0.901371 O\n0.508444 0.516543 0.651371 O\n0.106899 0.188711 0.561002 O\n0.282352 0.478159 0.565148 O\n0.776611 0.200283 0.105789 O\n0.528118 0.819939 0.009205 O\n0.322033 0.618718 0.788580 O\n0.611918 0.021106 0.081495 O\n0.521841 0.717648 0.934852 O\n0.689296 0.146151 0.265651 O\n0.590240 0.648835 0.276196 O\n0.641196 0.104335 0.456247 O\n0.478159 0.282352 0.434852 O\n0.008444 0.983457 0.598629 O\n0.618718 0.322033 0.211420 O\n0.313918 0.366876 0.335466 O\n0.307828 0.550676 0.390523 O\n0.311289 0.606899 0.311002 O\n0.964384 0.715916 0.624607 O\n0.353849 0.189296 0.015651 O\n0.682118 0.039340 0.159374 O\n0.035616 0.284084 0.124607 O\n0.449324 0.692172 0.109477 O\n0.811289 0.893101 0.938998 O\n0.991556 0.016543 0.098629 O\n0.799717 0.223389 0.394211 O\n0.223389 0.799717 0.605789 O\n0.471882 0.180061 0.509205 O\n0.160098 0.156038 0.238840 O\n0.853849 0.310704 0.234349 O\n0.409760 0.351165 0.776196 O\n0.960660 0.317882 0.340626 O\n0.104335 0.641196 0.543753 O\n0.192172 0.050676 0.359477 O\n0.686082 0.633124 0.835466 O\n0.310704 0.853849 0.765651 O\n0.276611 0.299717 0.144211 O\n0.050676 0.192172 0.640523 O\n0.351165 0.409760 0.223804 O\n0.460660 0.182118 0.909374 O\n0.550676 0.307828 0.609477 O\n0.717648 0.521841 0.065148 O\n0.784084 0.464384 0.374607 O\n0.843962 0.839902 0.261160 O\n0.895665 0.358804 0.043753 O\n0.858804 0.604335 0.293753 O\n0.146151 0.689296 0.734349 O\n0.464384 0.784084 0.625393 O\n0.148835 0.909760 0.526196 O\n0.983457 0.008444 0.401371 O\n0.478894 0.111918 0.831495 O\n0.692172 0.449324 0.890523 O\n0.648835 0.590240 0.723804 O\n0.839902 0.843962 0.738840 O\n0.021841 0.782352 0.315148 O\n0.381282 0.677967 0.711420 O\n0.888082 0.521106 0.668505 O\n0.491556 0.483457 0.151371 O\n0.606899 0.311289 0.688998 O\n0.141196 0.395665 0.793753 O\n0.156038 0.160098 0.761160 O\n0.358804 0.895665 0.956247 O\n0.395665 0.141196 0.206247 O\n0.700283 0.723389 0.355789 O\n0.909760 0.148835 0.473804 O\n0.866876 0.186082 0.585466 O\n0.851165 0.090240 0.026196 O\n0.604335 0.858804 0.706247 O\n0.317882 0.960660 0.659374 O\n0.978894 0.388082 0.418505 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"S",
"O"
],
"chemical_system": "K-Na-O-S-V",
"density": 2.5454418693217153,
"density_atomic": 0.0662867330335388,
"volume": 2836.163307443112,
"volume_molar": 9.084986519026371,
"formula_full": "K24 Na8 V8 S28 O120",
"formula_reduced": "K6Na2V2S7O30",
"formula_anonymous": "A2B2C6D7E30",
"energy": -1227.31755973,
"energy_per_atom": -6.528284892180851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.27755973,
"band_gap": 1.56,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.158000Z",
"spacegroup": 96
}
]
}