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=10372",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10370",
"results": [
{
"id": "mp-1046375",
"created_at": "2022-09-04T14:39:58.870976Z",
"structure_string": "Sr4 Mg4 Co4 P8 O32\n1.0\n-3.936296 -6.283314 3.511005\n6.916033 -6.354606 1.364746\n-1.491319 6.277449 6.936290\nSr Mg Co P O\n4 4 4 8 32\ndirect\n0.997892 0.251317 0.052110 Sr\n0.498096 0.752772 0.053443 Sr\n0.501846 0.248891 0.947820 Sr\n0.001865 0.747650 0.946939 Sr\n0.138095 0.127067 0.655065 Mg\n0.637253 0.625929 0.655407 Mg\n0.362068 0.372712 0.344725 Mg\n0.862777 0.874042 0.344365 Mg\n0.037139 0.674704 0.563472 Co\n0.462100 0.825222 0.436304 Co\n0.536921 0.173169 0.562882 Co\n0.963763 0.326971 0.437722 Co\n0.209266 0.601869 0.238019 P\n0.708687 0.102469 0.237372 P\n0.290927 0.897967 0.762069 P\n0.791333 0.397556 0.762530 P\n0.216147 0.059039 0.304056 P\n0.717822 0.560011 0.303674 P\n0.283610 0.441088 0.696034 P\n0.782231 0.940043 0.696314 P\n0.251745 0.081131 0.878560 O\n0.751487 0.580762 0.878551 O\n0.248278 0.418781 0.121493 O\n0.748755 0.919108 0.121567 O\n0.038315 0.691403 0.203918 O\n0.536894 0.190525 0.202543 O\n0.462120 0.808556 0.796132 O\n0.962945 0.309008 0.796999 O\n0.151334 0.814349 0.765907 O\n0.652018 0.313403 0.765514 O\n0.348936 0.685204 0.233788 O\n0.847957 0.186547 0.234388 O\n0.310069 0.267109 0.688772 O\n0.809739 0.766867 0.690991 O\n0.189808 0.233168 0.311643 O\n0.690309 0.733300 0.309102 O\n0.414142 0.422845 0.577208 O\n0.911979 0.920765 0.576212 O\n0.085395 0.077301 0.422695 O\n0.588287 0.578928 0.423786 O\n0.307803 0.562614 0.867171 O\n0.807301 0.062599 0.866793 O\n0.191928 0.937578 0.132891 O\n0.692702 0.437548 0.133076 O\n0.214814 0.596640 0.401733 O\n0.712445 0.097372 0.401027 O\n0.285445 0.903586 0.598409 O\n0.787377 0.402627 0.598904 O\n0.899296 0.515869 0.364497 O\n0.397257 0.014809 0.365051 O\n0.600853 0.983932 0.635428 O\n0.102430 0.485276 0.634929 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P-Sr",
"density": 3.7410712423343515,
"density_atomic": 0.08117505628915683,
"volume": 640.5908708553127,
"volume_molar": 7.41870844973399,
"formula_full": "Sr4 Mg4 Co4 P8 O32",
"formula_reduced": "SrMgCo(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -391.01495656,
"energy_per_atom": -7.5195183953846145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.47895656,
"band_gap": 2.9702,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.349000Z",
"spacegroup": 2
},
{
"id": "mp-25871",
"created_at": "2022-09-04T14:39:43.580149Z",
"structure_string": "Li6 Cu4 P10 O32\n1.0\n7.018372 0.000000 0.000000\n0.000000 5.103433 0.000000\n0.000000 0.339326 17.519083\nLi Cu P O\n6 4 10 32\ndirect\n0.327610 0.268164 0.962676 Li\n0.672390 0.731836 0.037324 Li\n0.024369 0.500000 0.250000 Li\n0.672390 0.268164 0.462676 Li\n0.327610 0.731836 0.537324 Li\n0.975631 0.500000 0.750000 Li\n0.169573 0.742591 0.087983 Cu\n0.169573 0.257409 0.412017 Cu\n0.830427 0.742591 0.587983 Cu\n0.830427 0.257409 0.912017 Cu\n0.873844 0.781309 0.410484 P\n0.466718 0.723840 0.376270 P\n0.247086 0.000000 0.250000 P\n0.466718 0.276160 0.123730 P\n0.126156 0.781309 0.910484 P\n0.533282 0.723840 0.876270 P\n0.752914 0.000000 0.750000 P\n0.873844 0.218691 0.089516 P\n0.126156 0.218691 0.589516 P\n0.533282 0.276160 0.623730 P\n0.805797 0.626657 0.482575 O\n0.911935 0.929079 0.072459 O\n0.387559 0.103112 0.063174 O\n0.805797 0.373343 0.017425 O\n0.194203 0.626657 0.982575 O\n0.612441 0.896888 0.936826 O\n0.088065 0.070921 0.927541 O\n0.554738 0.429727 0.889691 O\n0.981220 0.638726 0.862897 O\n0.316660 0.788675 0.855503 O\n0.865779 0.171087 0.802905 O\n0.615378 0.800621 0.793160 O\n0.615378 0.199379 0.706840 O\n0.865779 0.828913 0.697095 O\n0.316660 0.211325 0.644497 O\n0.981220 0.361274 0.637103 O\n0.554738 0.570273 0.610309 O\n0.018780 0.361274 0.137103 O\n0.612441 0.103112 0.563174 O\n0.194203 0.373343 0.517425 O\n0.088065 0.929079 0.572459 O\n0.387559 0.896888 0.436826 O\n0.911935 0.070921 0.427541 O\n0.445262 0.429727 0.389691 O\n0.018780 0.638726 0.362897 O\n0.683340 0.788675 0.355503 O\n0.134221 0.171087 0.302905 O\n0.384622 0.800621 0.293160 O\n0.384622 0.199379 0.206840 O\n0.134221 0.828913 0.197095 O\n0.683340 0.211325 0.144497 O\n0.445262 0.570273 0.110309 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.9573673570560643,
"density_atomic": 0.08286920494125194,
"volume": 627.494858154656,
"volume_molar": 7.267043003814561,
"formula_full": "Li6 Cu4 P10 O32",
"formula_reduced": "Li3Cu2P5O16",
"formula_anonymous": "A2B3C5D16",
"energy": -364.61620461,
"energy_per_atom": -7.011850088653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.63220461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.673059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.706000Z",
"spacegroup": 13
},
{
"id": "mp-1003636",
"created_at": "2022-09-04T14:39:58.853145Z",
"structure_string": "Na4 Mn16 O32\n1.0\n5.950225 0.000000 0.000000\n0.000000 9.795181 0.000000\n0.000000 9.544588 10.163114\nNa Mn O\n4 16 32\ndirect\n0.631239 0.600742 0.162802 Na\n0.868761 0.600742 0.662802 Na\n0.131239 0.399258 0.337198 Na\n0.368761 0.399258 0.837198 Na\n0.623662 0.982339 0.100918 Mn\n0.125853 0.972902 0.104548 Mn\n0.625671 0.316239 0.586674 Mn\n0.125368 0.316727 0.590247 Mn\n0.125671 0.683761 0.913326 Mn\n0.625368 0.683273 0.909753 Mn\n0.123662 0.017661 0.399082 Mn\n0.625853 0.027098 0.395452 Mn\n0.876338 0.982339 0.600918 Mn\n0.374147 0.972902 0.604548 Mn\n0.874329 0.316239 0.086674 Mn\n0.374632 0.316727 0.090247 Mn\n0.874632 0.683273 0.409753 Mn\n0.374329 0.683761 0.413326 Mn\n0.874147 0.027098 0.895452 Mn\n0.376338 0.017661 0.899082 Mn\n0.875960 0.887224 0.402446 O\n0.372569 0.892358 0.398937 O\n0.876251 0.774280 0.791301 O\n0.374076 0.769958 0.792805 O\n0.874076 0.230042 0.707195 O\n0.376251 0.225720 0.708699 O\n0.872569 0.107642 0.101063 O\n0.375960 0.112776 0.097554 O\n0.127431 0.892358 0.898937 O\n0.624040 0.887224 0.902446 O\n0.125924 0.769958 0.292805 O\n0.623749 0.774280 0.291301 O\n0.625924 0.230042 0.207195 O\n0.123749 0.225720 0.208699 O\n0.627431 0.107642 0.601063 O\n0.124040 0.112776 0.597554 O\n0.634347 0.859242 0.587307 O\n0.113777 0.851779 0.590405 O\n0.128001 0.436099 0.961173 O\n0.621295 0.438104 0.958885 O\n0.134347 0.140758 0.912693 O\n0.613777 0.148221 0.909595 O\n0.628001 0.563901 0.538827 O\n0.121295 0.561896 0.541115 O\n0.865653 0.859242 0.087307 O\n0.386223 0.851779 0.090405 O\n0.878705 0.438104 0.458885 O\n0.371999 0.436099 0.461173 O\n0.886223 0.148221 0.409595 O\n0.365653 0.140758 0.412693 O\n0.871999 0.563901 0.038827 O\n0.378705 0.561896 0.041115 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.157215559155629,
"density_atomic": 0.08778709800574448,
"volume": 592.3421685108818,
"volume_molar": 6.859938301646482,
"formula_full": "Na4 Mn16 O32",
"formula_reduced": "NaMn4O8",
"formula_anonymous": "AB4C8",
"energy": -409.64985356,
"energy_per_atom": -7.877881799230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.97785356,
"band_gap": 0.0802999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0009665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.730000Z",
"spacegroup": 14
},
{
"id": "mp-554294",
"created_at": "2022-09-04T14:39:43.827275Z",
"structure_string": "Na14 Sn2 S6 O24 F6\n1.0\n5.466767 -9.468718 0.000000\n5.466767 9.468718 0.000000\n0.000000 0.000000 6.793744\nNa Sn S O F\n14 2 6 24 6\ndirect\n0.826511 0.653022 0.508695 Na\n0.469418 0.938836 0.730785 Na\n0.530582 0.469418 0.230785 Na\n0.826511 0.173489 0.508695 Na\n0.173489 0.346978 0.008695 Na\n0.061164 0.530582 0.730785 Na\n0.530582 0.061164 0.230785 Na\n0.938836 0.469418 0.230785 Na\n0.346978 0.173489 0.508695 Na\n0.000000 0.000000 0.295652 Na\n0.173489 0.826511 0.008695 Na\n0.653022 0.826511 0.008695 Na\n0.469418 0.530582 0.730785 Na\n0.000000 0.000000 0.795652 Na\n0.666667 0.333333 0.748551 Sn\n0.333333 0.666667 0.248551 Sn\n0.830574 0.169426 0.999408 S\n0.661149 0.830574 0.499408 S\n0.169426 0.338851 0.499408 S\n0.830574 0.661149 0.999408 S\n0.338851 0.169426 0.999408 S\n0.169426 0.830574 0.499408 S\n0.907159 0.814318 0.054182 O\n0.092841 0.185682 0.554182 O\n0.296242 0.369575 0.379737 O\n0.073333 0.369575 0.379737 O\n0.092841 0.907159 0.554182 O\n0.926667 0.630425 0.879737 O\n0.429899 0.214949 0.178655 O\n0.369575 0.296242 0.879737 O\n0.214949 0.429899 0.678655 O\n0.630425 0.926667 0.379737 O\n0.785051 0.570101 0.178655 O\n0.185682 0.092841 0.054182 O\n0.703758 0.073333 0.879737 O\n0.214949 0.785051 0.678655 O\n0.630425 0.703758 0.379737 O\n0.926667 0.296242 0.879737 O\n0.570101 0.785051 0.678655 O\n0.369575 0.073333 0.879737 O\n0.907159 0.092841 0.054182 O\n0.703758 0.630425 0.879737 O\n0.296242 0.926667 0.379737 O\n0.814318 0.907159 0.554182 O\n0.785051 0.214949 0.178655 O\n0.073333 0.703758 0.379737 O\n0.420626 0.841252 0.049834 F\n0.420626 0.579374 0.049834 F\n0.579374 0.158748 0.549834 F\n0.158748 0.579374 0.049834 F\n0.579374 0.420626 0.549834 F\n0.841252 0.420626 0.549834 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Sn",
"S",
"O",
"F"
],
"chemical_system": "F-Na-O-S-Sn",
"density": 2.9503535694484837,
"density_atomic": 0.07393369702819107,
"volume": 703.3328791900167,
"volume_molar": 8.145326153112222,
"formula_full": "Na14 Sn2 S6 O24 F6",
"formula_reduced": "Na7SnS3(O4F)3",
"formula_anonymous": "AB3C3D7E12",
"energy": -301.36427538,
"energy_per_atom": -5.795466834230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.10427538,
"band_gap": 4.990600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.534000Z",
"spacegroup": 186
},
{
"id": "mp-1214457",
"created_at": "2022-09-04T14:39:43.961097Z",
"structure_string": "Ca2 Zr2 Si12 O36\n1.0\n7.140695 7.091231 0.000000\n-7.140695 7.091231 0.000000\n0.000000 2.564654 7.491430\nCa Zr Si O\n2 2 12 36\ndirect\n0.488148 0.037434 0.528546 Ca\n0.962566 0.511852 0.471454 Ca\n0.725974 0.771626 0.501853 Zr\n0.228374 0.274026 0.498147 Zr\n0.797205 0.573940 0.158388 Si\n0.426060 0.202795 0.841612 Si\n0.026232 0.346798 0.156855 Si\n0.653202 0.973768 0.843145 Si\n0.274546 0.040687 0.231419 Si\n0.959313 0.725454 0.768581 Si\n0.492991 0.822142 0.233190 Si\n0.177858 0.507009 0.766810 Si\n0.486498 0.521137 0.196017 Si\n0.478863 0.513502 0.803983 Si\n0.972472 0.032836 0.198083 Si\n0.967164 0.027528 0.801917 Si\n0.351942 0.899463 0.228314 O\n0.100537 0.648058 0.771686 O\n0.324390 0.148863 0.037959 O\n0.851137 0.675610 0.962041 O\n0.459610 0.659653 0.270885 O\n0.340347 0.540390 0.729115 O\n0.845796 0.941036 0.336397 O\n0.058964 0.154204 0.663603 O\n0.309915 0.106568 0.387192 O\n0.893432 0.690085 0.612808 O\n0.948520 0.198449 0.177579 O\n0.801551 0.051480 0.822421 O\n0.764527 0.235473 0.000000 O\n0.907185 0.455163 0.191179 O\n0.544837 0.092815 0.808821 O\n0.157926 0.644540 0.280700 O\n0.355460 0.842074 0.719300 O\n0.603006 0.874347 0.040647 O\n0.125653 0.396994 0.959353 O\n0.997705 0.002295 0.000000 O\n0.647769 0.240127 0.433056 O\n0.759873 0.352231 0.566944 O\n0.752863 0.247137 0.500000 O\n0.653987 0.897954 0.682672 O\n0.102046 0.346013 0.317328 O\n0.350229 0.203197 0.680999 O\n0.796803 0.649771 0.319001 O\n0.503275 0.348586 0.828311 O\n0.651414 0.496725 0.171689 O\n0.393031 0.395151 0.333920 O\n0.604849 0.606969 0.666080 O\n0.452100 0.547900 0.000000 O\n0.111732 0.003201 0.269438 O\n0.996799 0.888268 0.730562 O\n0.557875 0.858553 0.389901 O\n0.141447 0.442125 0.610099 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Zr",
"density": 2.5730897816004608,
"density_atomic": 0.06854037965619066,
"volume": 758.6768596970164,
"volume_molar": 8.786267000865777,
"formula_full": "Ca2 Zr2 Si12 O36",
"formula_reduced": "CaZr(SiO3)6",
"formula_anonymous": "ABC6D18",
"energy": -389.02934497,
"energy_per_atom": -7.481333557115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.02934497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.477000Z",
"spacegroup": 5
},
{
"id": "mp-1046092",
"created_at": "2022-09-04T14:39:43.946843Z",
"structure_string": "Mg8 Ta8 Co4 O32\n1.0\n5.206262 -0.000126 -0.026324\n-0.018762 11.485236 -3.525081\n0.000624 -0.070153 10.002193\nMg Ta Co O\n8 8 4 32\ndirect\n0.756241 0.208244 0.545969 Mg\n0.756199 0.708205 0.545935 Mg\n0.745429 0.435471 0.455368 Mg\n0.745466 0.935444 0.455344 Mg\n0.245524 0.292257 0.455054 Mg\n0.245488 0.792213 0.455010 Mg\n0.256254 0.065050 0.545832 Mg\n0.256278 0.565017 0.545806 Mg\n0.743504 0.139796 0.231604 Ta\n0.743417 0.639751 0.231563 Ta\n0.758519 0.024445 0.769521 Ta\n0.758571 0.524447 0.769565 Ta\n0.258536 0.360755 0.769424 Ta\n0.258420 0.860762 0.769352 Ta\n0.243373 0.476116 0.231548 Ta\n0.243442 0.976184 0.231622 Ta\n0.750979 0.822025 0.000569 Co\n0.251131 0.178584 0.000481 Co\n0.751050 0.321798 0.000618 Co\n0.251066 0.678892 0.000434 Co\n0.079415 0.091935 0.142565 O\n0.079344 0.591802 0.142581 O\n0.422511 0.021024 0.858496 O\n0.422574 0.520913 0.858394 O\n0.922584 0.408756 0.858528 O\n0.922496 0.908678 0.858512 O\n0.579327 0.479623 0.142629 O\n0.579400 0.979581 0.142552 O\n0.588355 0.215748 0.116737 O\n0.588029 0.715608 0.116580 O\n0.913979 0.157747 0.884184 O\n0.914049 0.657842 0.884450 O\n0.414043 0.284943 0.884409 O\n0.413700 0.784898 0.884296 O\n0.088064 0.342714 0.116629 O\n0.088159 0.842881 0.116842 O\n0.455446 0.144732 0.372602 O\n0.455411 0.644748 0.372629 O\n0.046307 0.458863 0.628471 O\n0.046323 0.958829 0.628428 O\n0.955486 0.041683 0.372650 O\n0.955473 0.541645 0.372620 O\n0.546453 0.355768 0.628362 O\n0.546383 0.855794 0.628395 O\n0.380051 0.418635 0.382549 O\n0.380143 0.918656 0.382541 O\n0.121830 0.227722 0.618460 O\n0.121764 0.727750 0.618504 O\n0.621690 0.081879 0.618538 O\n0.621766 0.581905 0.618555 O\n0.880036 0.272763 0.382548 O\n0.879975 0.772786 0.382578 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Ta",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Ta",
"density": 6.649267021876185,
"density_atomic": 0.08713205986946465,
"volume": 596.7952562799833,
"volume_molar": 6.911509688881411,
"formula_full": "Mg8 Ta8 Co4 O32",
"formula_reduced": "Mg2Ta2CoO8",
"formula_anonymous": "AB2C2D8",
"energy": -448.7033144100001,
"energy_per_atom": -8.628909892500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -420.16731441,
"band_gap": 2.7545,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.344000Z",
"spacegroup": 15
},
{
"id": "mp-1197191",
"created_at": "2022-09-04T14:39:58.510674Z",
"structure_string": "Mn4 P4 H16 N4 O12 F12\n1.0\n-5.219807 0.000000 1.683606\n0.029052 0.000000 -7.580750\n0.000000 -13.818384 0.000000\nMn P H N O F\n4 4 16 4 12 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.056539 0.184014 0.898230 P\n0.556539 0.684014 0.601770 P\n0.943461 0.815986 0.101770 P\n0.443461 0.315986 0.398230 P\n0.937562 0.326618 0.272148 H\n0.437563 0.826618 0.227852 H\n0.062437 0.673382 0.727852 H\n0.562438 0.173382 0.772148 H\n0.125332 0.394833 0.171383 H\n0.625332 0.894833 0.328617 H\n0.874668 0.605167 0.828617 H\n0.374668 0.105167 0.671383 H\n0.934513 0.171039 0.182919 H\n0.434513 0.671039 0.317081 H\n0.065487 0.828961 0.817081 H\n0.565487 0.328961 0.682919 H\n0.801329 0.333969 0.162724 H\n0.301329 0.833969 0.337276 H\n0.198671 0.666031 0.837276 H\n0.698671 0.166031 0.662724 H\n0.950911 0.307975 0.198773 N\n0.450911 0.807975 0.301227 N\n0.049089 0.692025 0.801227 N\n0.549089 0.192025 0.698773 N\n0.788492 0.950625 0.104615 O\n0.288492 0.450625 0.395385 O\n0.211508 0.049375 0.895385 O\n0.711508 0.549375 0.604615 O\n0.149141 0.345698 0.969528 O\n0.649141 0.845698 0.530472 O\n0.850859 0.654302 0.030472 O\n0.350859 0.154302 0.469528 O\n0.765011 0.091428 0.901943 O\n0.265011 0.591429 0.598057 O\n0.234989 0.908571 0.098057 O\n0.734989 0.408571 0.401943 O\n0.606283 0.468474 0.873852 F\n0.106283 0.968474 0.626148 F\n0.393717 0.531526 0.126148 F\n0.893717 0.031526 0.373852 F\n0.087188 0.277144 0.793119 F\n0.587188 0.777144 0.706881 F\n0.912812 0.722856 0.206881 F\n0.412812 0.222856 0.293119 F\n0.571320 0.244510 0.051641 F\n0.071320 0.744510 0.448359 F\n0.428680 0.755490 0.948359 F\n0.928680 0.255490 0.551641 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Mn",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-Mn-N-O-P",
"density": 2.541274641357151,
"density_atomic": 0.09521746726537683,
"volume": 546.1182857875526,
"volume_molar": 6.32461767042798,
"formula_full": "Mn4 P4 H16 N4 O12 F12",
"formula_reduced": "MnPH4N(OF)3",
"formula_anonymous": "ABCD3E3F4",
"energy": -328.86433314,
"energy_per_atom": -6.324314098846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.96033314,
"band_gap": 1.5509,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.00136,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.879000Z",
"spacegroup": 14
},
{
"id": "mp-759918",
"created_at": "2022-09-04T14:39:43.579880Z",
"structure_string": "Li6 Sb6 P8 O32\n1.0\n9.086312 0.000000 0.000000\n0.000000 7.867389 0.000000\n0.000000 0.478819 10.505724\nLi Sb P O\n6 6 8 32\ndirect\n0.623172 0.149636 0.155830 Li\n0.123172 0.850364 0.844170 Li\n0.876755 0.623264 0.414504 Li\n0.882233 0.649313 0.906373 Li\n0.376755 0.376736 0.585496 Li\n0.382233 0.350687 0.093627 Li\n0.034891 0.268467 0.629788 Sb\n0.996983 0.264848 0.113744 Sb\n0.635969 0.126338 0.667624 Sb\n0.135969 0.873662 0.332376 Sb\n0.534891 0.731533 0.370212 Sb\n0.496983 0.735152 0.886256 Sb\n0.796010 0.033536 0.388896 P\n0.804057 0.035790 0.904847 P\n0.296010 0.966464 0.611104 P\n0.304057 0.964210 0.095153 P\n0.709558 0.546582 0.638398 P\n0.691150 0.541818 0.138872 P\n0.191150 0.458182 0.861128 P\n0.209558 0.453418 0.361602 P\n0.820383 0.175811 0.789944 O\n0.856611 0.163957 0.290679 O\n0.790032 0.124502 0.520518 O\n0.390239 0.129123 0.591118 O\n0.814286 0.130132 0.032500 O\n0.418982 0.102595 0.104014 O\n0.135113 0.017031 0.650731 O\n0.640817 0.976020 0.887808 O\n0.140817 0.023980 0.112192 O\n0.635113 0.982969 0.349269 O\n0.890239 0.870877 0.408882 O\n0.290032 0.875498 0.479482 O\n0.918982 0.897405 0.895986 O\n0.356611 0.836043 0.709321 O\n0.314286 0.869868 0.967500 O\n0.320383 0.824189 0.210056 O\n0.635637 0.688320 0.547159 O\n0.721283 0.608184 0.773279 O\n0.623100 0.696363 0.059907 O\n0.087125 0.609676 0.856286 O\n0.712975 0.607177 0.280951 O\n0.097666 0.612888 0.363387 O\n0.357966 0.500259 0.421694 O\n0.857966 0.499741 0.578306 O\n0.347011 0.493722 0.915494 O\n0.847011 0.506278 0.084506 O\n0.597666 0.387112 0.636613 O\n0.212975 0.392823 0.719049 O\n0.587125 0.390324 0.143714 O\n0.221283 0.391816 0.226721 O\n0.135637 0.311680 0.452841 O\n0.123100 0.303637 0.940093 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.38732647519147,
"density_atomic": 0.06924032330300955,
"volume": 751.0074696277422,
"volume_molar": 8.697447488287862,
"formula_full": "Li6 Sb6 P8 O32",
"formula_reduced": "Li3Sb3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -363.94224838,
"energy_per_atom": -6.998889391923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.95824838,
"band_gap": 2.6768,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.897000Z",
"spacegroup": 4
},
{
"id": "mp-772728",
"created_at": "2022-09-04T14:39:43.662083Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.767093 0.000000 0.000000\n-0.095590 8.986282 0.000000\n-0.055992 -0.006896 10.374807\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.245544 0.916694 0.880561 Na\n0.247862 0.917176 0.379266 Na\n0.001201 0.741902 0.623431 Na\n0.498745 0.741043 0.623300 Na\n0.498372 0.741771 0.123884 Na\n0.501628 0.258229 0.876116 Na\n0.501255 0.258957 0.376700 Na\n0.998799 0.258098 0.376569 Na\n0.752138 0.082824 0.620734 Na\n0.754456 0.083306 0.119439 Na\n0.009471 0.731446 0.120624 Li\n0.990529 0.268554 0.879376 Li\n0.751743 0.638627 0.890282 Mn\n0.750900 0.638320 0.388451 Mn\n0.249100 0.361680 0.611549 Mn\n0.248257 0.361373 0.109718 Mn\n0.245959 0.585840 0.852117 P\n0.246880 0.590042 0.349504 P\n0.753120 0.409958 0.650496 P\n0.754041 0.414160 0.147883 P\n0.756915 0.943629 0.868891 C\n0.751492 0.939276 0.366780 C\n0.248508 0.060724 0.633220 C\n0.243085 0.056371 0.131109 C\n0.251784 0.916932 0.644136 O\n0.232809 0.911855 0.140749 O\n0.751617 0.879832 0.981366 O\n0.751238 0.877654 0.480449 O\n0.751213 0.860505 0.765664 O\n0.754742 0.855128 0.264370 O\n0.067544 0.681045 0.896467 O\n0.434833 0.673239 0.895173 O\n0.066285 0.681112 0.395091 O\n0.434287 0.681710 0.388687 O\n0.245891 0.572742 0.702006 O\n0.749674 0.568024 0.590898 O\n0.237062 0.575918 0.198793 O\n0.764336 0.574642 0.091637 O\n0.235664 0.425358 0.908363 O\n0.762938 0.424082 0.801207 O\n0.250326 0.431976 0.409102 O\n0.754109 0.427258 0.297994 O\n0.565713 0.318290 0.611313 O\n0.933715 0.318888 0.604909 O\n0.565167 0.326761 0.104827 O\n0.932456 0.318955 0.103533 O\n0.245258 0.144872 0.735630 O\n0.248787 0.139495 0.234336 O\n0.248762 0.122346 0.519551 O\n0.248383 0.120168 0.018634 O\n0.767191 0.088145 0.859251 O\n0.748216 0.083068 0.355864 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8516546404300724,
"density_atomic": 0.0824216167247246,
"volume": 630.9024509149332,
"volume_molar": 7.30650647161292,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.93568704,
"energy_per_atom": -7.191070904615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.02768704,
"band_gap": 3.3174,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.503000Z",
"spacegroup": 2
},
{
"id": "mp-541747",
"created_at": "2022-09-04T14:39:39.486335Z",
"structure_string": "Mg2 Ge2 H24 O12 F12\n1.0\n9.741860 0.000000 0.000000\n0.000000 6.676953 0.000000\n0.000000 1.531125 8.423745\nMg Ge H O F\n2 2 24 12 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.771718 0.249590 0.966138 H\n0.271718 0.750410 0.533862 H\n0.228282 0.750410 0.033862 H\n0.728282 0.249590 0.466138 H\n0.889329 0.363650 0.856486 H\n0.389329 0.636350 0.643514 H\n0.110671 0.636350 0.143514 H\n0.610671 0.363650 0.356486 H\n0.226589 0.255903 0.972161 H\n0.726589 0.744097 0.527839 H\n0.773411 0.744097 0.027839 H\n0.273411 0.255903 0.472161 H\n0.169786 0.252309 0.798978 H\n0.669786 0.747691 0.701022 H\n0.830214 0.747691 0.201022 H\n0.330214 0.252309 0.298978 H\n0.940760 0.036184 0.682466 H\n0.440760 0.963816 0.817534 H\n0.059240 0.963816 0.317534 H\n0.559240 0.036184 0.182466 H\n0.971870 0.801248 0.741121 H\n0.471870 0.198752 0.758879 H\n0.028130 0.198752 0.258879 H\n0.528130 0.801248 0.241121 H\n0.870264 0.249014 0.942652 O\n0.370264 0.750986 0.557348 O\n0.129736 0.750986 0.057348 O\n0.629736 0.249014 0.442652 O\n0.165019 0.183769 0.910243 O\n0.665019 0.816231 0.589757 O\n0.834981 0.816231 0.089757 O\n0.334981 0.183769 0.410243 O\n0.969025 0.934452 0.774052 O\n0.469025 0.065548 0.725948 O\n0.030975 0.065548 0.225948 O\n0.530975 0.934452 0.274052 O\n0.944718 0.550294 0.694512 F\n0.444718 0.449706 0.805488 F\n0.055282 0.449706 0.305488 F\n0.555282 0.550294 0.194512 F\n0.904565 0.258869 0.532628 F\n0.404565 0.741131 0.967372 F\n0.095435 0.741131 0.467372 F\n0.595435 0.258869 0.032628 F\n0.153297 0.366857 0.591643 F\n0.653297 0.633143 0.908357 F\n0.846703 0.633143 0.408357 F\n0.346703 0.366857 0.091643 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Mg",
"Ge",
"H",
"O",
"F"
],
"chemical_system": "F-Ge-H-Mg-O",
"density": 1.9336650751897182,
"density_atomic": 0.09490256024223324,
"volume": 547.930423239089,
"volume_molar": 6.345604106600326,
"formula_full": "Mg2 Ge2 H24 O12 F12",
"formula_reduced": "MgGeH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -273.43081155,
"energy_per_atom": -5.2582848375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.64281155,
"band_gap": 4.5983,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.199000Z",
"spacegroup": 14
},
{
"id": "mp-744182",
"created_at": "2022-09-04T14:39:59.017634Z",
"structure_string": "Cr4 H4 Se12 O32\n1.0\n14.020910 0.000000 0.000000\n0.000000 7.726939 0.000000\n0.000000 7.332140 7.813888\nCr H Se O\n4 4 12 32\ndirect\n0.334053 0.113832 0.548868 Cr\n0.165947 0.113832 0.048868 Cr\n0.665947 0.886168 0.451132 Cr\n0.834053 0.886168 0.951132 Cr\n0.199607 0.409504 0.498239 H\n0.300393 0.409504 0.998239 H\n0.800393 0.590496 0.501761 H\n0.699607 0.590496 0.001761 H\n0.197571 0.708348 0.925567 Se\n0.302429 0.708348 0.425567 Se\n0.802429 0.291652 0.074433 Se\n0.697571 0.291652 0.574433 Se\n0.393863 0.952019 0.939532 Se\n0.106137 0.952019 0.439532 Se\n0.606137 0.047981 0.060468 Se\n0.893863 0.047981 0.560468 Se\n0.491446 0.248039 0.289191 Se\n0.008554 0.248039 0.789191 Se\n0.508554 0.751961 0.710809 Se\n0.991446 0.751961 0.210809 Se\n0.267957 0.436933 0.467768 O\n0.232043 0.436933 0.967768 O\n0.732043 0.563067 0.532232 O\n0.767957 0.563067 0.032232 O\n0.214714 0.931189 0.714303 O\n0.285286 0.931189 0.214303 O\n0.785286 0.068811 0.285697 O\n0.714714 0.068811 0.785697 O\n0.398320 0.089730 0.731340 O\n0.101680 0.089730 0.231340 O\n0.601680 0.910270 0.268660 O\n0.898320 0.910270 0.768660 O\n0.271559 0.171740 0.389512 O\n0.228441 0.171740 0.889512 O\n0.728441 0.828260 0.610488 O\n0.771559 0.828260 0.110488 O\n0.953380 0.717722 0.076038 O\n0.546620 0.717722 0.576038 O\n0.046620 0.282278 0.923962 O\n0.453380 0.282278 0.423962 O\n0.609612 0.192187 0.350601 O\n0.890388 0.192187 0.850601 O\n0.390388 0.807813 0.649399 O\n0.109612 0.807813 0.149399 O\n0.987903 0.227723 0.472270 O\n0.512097 0.227723 0.972270 O\n0.012097 0.772277 0.527730 O\n0.487903 0.772277 0.027730 O\n0.797413 0.311305 0.470360 O\n0.702587 0.311305 0.970360 O\n0.202587 0.688695 0.529640 O\n0.297413 0.688695 0.029640 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cr",
"H",
"Se",
"O"
],
"chemical_system": "Cr-H-O-Se",
"density": 3.2787553908300193,
"density_atomic": 0.06142603407246047,
"volume": 846.5465951889199,
"volume_molar": 9.803889915627723,
"formula_full": "Cr4 H4 Se12 O32",
"formula_reduced": "CrHSe3O8",
"formula_anonymous": "ABC3D8",
"energy": -314.30510914,
"energy_per_atom": -6.044329021923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.32510914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9994988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.993000Z",
"spacegroup": 14
},
{
"id": "mp-557821",
"created_at": "2022-09-04T14:39:47.126127Z",
"structure_string": "Ca6 Cr6 P8 O32\n1.0\n9.096312 0.000000 0.000000\n-3.109480 8.595653 0.000000\n-2.801128 -3.739569 8.865188\nCa Cr P O\n6 6 8 32\ndirect\n0.677508 0.650503 0.210932 Ca\n0.520478 0.000086 0.800319 Ca\n0.322492 0.349497 0.789068 Ca\n0.479522 0.999914 0.199681 Ca\n0.271468 0.284455 0.292377 Ca\n0.728532 0.715545 0.707623 Ca\n0.941730 0.189805 0.416477 Cr\n0.049579 0.803358 0.111894 Cr\n0.058270 0.810195 0.583523 Cr\n0.046935 0.517442 0.269993 Cr\n0.950421 0.196642 0.888107 Cr\n0.953065 0.482558 0.730007 Cr\n0.732631 0.420525 0.391124 P\n0.267369 0.579475 0.608876 P\n0.812010 0.989153 0.074902 P\n0.759170 0.440856 0.943028 P\n0.240830 0.559144 0.056972 P\n0.262918 0.062368 0.483850 P\n0.187990 0.010847 0.925098 P\n0.737082 0.937632 0.516150 P\n0.367918 0.033644 0.946755 O\n0.627517 0.885062 0.346905 O\n0.557364 0.409134 0.303961 O\n0.087916 0.435084 0.898888 O\n0.824796 0.814999 0.514922 O\n0.124727 0.874624 0.414619 O\n0.595480 0.430800 0.959976 O\n0.759901 0.265690 0.901112 O\n0.841291 0.843179 0.113334 O\n0.130747 0.460703 0.648144 O\n0.869253 0.539297 0.351856 O\n0.785536 0.505441 0.563757 O\n0.175204 0.185001 0.485078 O\n0.206073 0.476738 0.169508 O\n0.793927 0.523262 0.830492 O\n0.214464 0.494559 0.436243 O\n0.912084 0.564916 0.101112 O\n0.632082 0.966356 0.053245 O\n0.174327 0.020515 0.080186 O\n0.954249 0.162380 0.202427 O\n0.372483 0.114938 0.653095 O\n0.825673 0.979485 0.919814 O\n0.265973 0.753947 0.647272 O\n0.637232 0.907693 0.616289 O\n0.240099 0.734309 0.098888 O\n0.045751 0.837620 0.797573 O\n0.442636 0.590866 0.696039 O\n0.734027 0.246053 0.352728 O\n0.158709 0.156821 0.886666 O\n0.404520 0.569200 0.040024 O\n0.362768 0.092307 0.383711 O\n0.875273 0.125376 0.585381 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"P",
"O"
],
"chemical_system": "Ca-Cr-O-P",
"density": 3.143562406777442,
"density_atomic": 0.07501898270648179,
"volume": 693.1578931622475,
"volume_molar": 8.027489233707879,
"formula_full": "Ca6 Cr6 P8 O32",
"formula_reduced": "Ca3Cr3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -422.97826477,
"energy_per_atom": -8.134197399423076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.00026477,
"band_gap": 3.2416,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9987587,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.998000Z",
"spacegroup": 2
}
]
}