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=spacegroup&page=145",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=143",
"results": [
{
"id": "mp-768185",
"created_at": "2022-09-04T14:40:24.192400Z",
"structure_string": "Ba4 Li4 Ti19 O44\n1.0\n5.862550 0.000000 0.000000\n0.005591 10.032043 0.000000\n0.021622 0.019380 14.248673\nBa Li Ti O\n4 4 19 44\ndirect\n0.254483 0.911520 0.590694 Ba\n0.248672 0.606129 0.092397 Ba\n0.752945 0.397550 0.900431 Ba\n0.744155 0.098884 0.409344 Ba\n0.250704 0.596643 0.667356 Li\n0.252008 0.569058 0.518166 Li\n0.747909 0.423875 0.464179 Li\n0.750769 0.074243 0.960907 Li\n0.001353 0.165771 0.170737 Ti\n0.999232 0.836113 0.828164 Ti\n0.997709 0.668272 0.328901 Ti\n0.252182 0.108387 0.823667 Ti\n0.248142 0.937693 0.333567 Ti\n0.242465 0.569720 0.844484 Ti\n0.250811 0.255623 0.996290 Ti\n0.227633 0.247405 0.513420 Ti\n0.258569 0.386655 0.334437 Ti\n0.502840 0.667853 0.327964 Ti\n0.501955 0.839937 0.825234 Ti\n0.498479 0.165117 0.170248 Ti\n0.493887 0.335309 0.671542 Ti\n0.742427 0.764769 0.510511 Ti\n0.769750 0.585605 0.671268 Ti\n0.752581 0.433881 0.167402 Ti\n0.752102 0.892065 0.165556 Ti\n0.743291 0.734777 0.002433 Ti\n0.771676 0.091042 0.666657 Ti\n0.007398 0.525100 0.757216 O\n0.002018 0.001783 0.251716 O\n0.009693 0.674965 0.915091 O\n0.007180 0.823267 0.409763 O\n0.032665 0.177815 0.917103 O\n0.030436 0.324483 0.417863 O\n0.248171 0.923128 0.890420 O\n0.249507 0.571001 0.390528 O\n0.253426 0.745246 0.761323 O\n0.247640 0.432624 0.931761 O\n0.270569 0.251064 0.749649 O\n0.254353 0.064236 0.423829 O\n0.249392 0.109853 0.090196 O\n0.251053 0.752084 0.262022 O\n0.263758 0.399910 0.583446 O\n0.248947 0.242694 0.246578 O\n0.469076 0.176538 0.918889 O\n0.469142 0.322157 0.414755 O\n0.495832 0.671891 0.914241 O\n0.495897 0.822501 0.411007 O\n0.496410 0.001662 0.251227 O\n0.490993 0.504246 0.750252 O\n0.500992 0.999061 0.749686 O\n0.504155 0.499632 0.247502 O\n0.500241 0.173922 0.585850 O\n0.505849 0.324172 0.089665 O\n0.524469 0.677495 0.584584 O\n0.536886 0.817824 0.085873 O\n0.728420 0.433531 0.603206 O\n0.743056 0.927346 0.568576 O\n0.750993 0.891922 0.912228 O\n0.750453 0.758367 0.754812 O\n0.749645 0.744244 0.253985 O\n0.749795 0.604913 0.409818 O\n0.750232 0.564293 0.069917 O\n0.733541 0.238940 0.736345 O\n0.749567 0.253508 0.237241 O\n0.750531 0.072827 0.103751 O\n0.978578 0.672243 0.584215 O\n0.960766 0.817760 0.085668 O\n0.992386 0.324782 0.089934 O\n0.998561 0.151558 0.577868 O\n0.990428 0.501683 0.245879 O\n0.998230 0.002144 0.748518 O\n",
"nsites": 71,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Ti",
"O"
],
"chemical_system": "Ba-Li-O-Ti",
"density": 4.340559143581456,
"density_atomic": 0.08472429901137532,
"volume": 838.0122447571663,
"volume_molar": 7.107926333142574,
"formula_full": "Ba4 Li4 Ti19 O44",
"formula_reduced": "Ba4Li4Ti19O44",
"formula_anonymous": "A4B4C19D44",
"energy": -624.0317510299999,
"energy_per_atom": -8.789179591971829,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -593.80375103,
"band_gap": 2.2457000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.035000Z",
"spacegroup": 1
},
{
"id": "mp-1216343",
"created_at": "2022-09-04T14:40:24.239358Z",
"structure_string": "V1 Zn6 P3 O16\n1.0\n-0.017180 5.408127 -0.014202\n0.011134 -0.022293 8.437580\n7.751631 2.685343 -2.370433\nV Zn P O\n1 6 3 16\ndirect\n0.586643 0.028596 0.241393 V\n0.958836 0.256230 0.994320 Zn\n0.064445 0.744845 0.996010 Zn\n0.017549 0.226715 0.376545 Zn\n0.392887 0.288853 0.636147 Zn\n0.973587 0.785039 0.629267 Zn\n0.604733 0.709838 0.373438 Zn\n0.836764 0.468088 0.756720 P\n0.408242 0.964730 0.755752 P\n0.165131 0.534575 0.243997 P\n0.406268 0.529257 0.300001 O\n0.705456 0.966781 0.702115 O\n0.592323 0.472258 0.703680 O\n0.253624 0.028419 0.301273 O\n0.066063 0.352663 0.598325 O\n0.658262 0.163053 0.421161 O\n0.937397 0.648166 0.404920 O\n0.338794 0.849692 0.594515 O\n0.802597 0.409569 0.914761 O\n0.722074 0.099946 0.068724 O\n0.203148 0.590297 0.084059 O\n0.282704 0.906832 0.914202 O\n0.738635 0.828006 0.197969 O\n0.931018 0.647989 0.792488 O\n0.281573 0.145525 0.792918 O\n0.071247 0.354040 0.205298 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"V",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-V-Zn",
"density": 3.713956120334146,
"density_atomic": 0.07339516040461205,
"volume": 354.24679034240785,
"volume_molar": 8.205092443154573,
"formula_full": "V1 Zn6 P3 O16",
"formula_reduced": "VZn6P3O16",
"formula_anonymous": "AB3C6D16",
"energy": -171.90025381,
"energy_per_atom": -6.611548223461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.20825381,
"band_gap": 3.5098,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.487000Z",
"spacegroup": 1
},
{
"id": "mp-30535",
"created_at": "2022-09-04T14:40:24.248005Z",
"structure_string": "Li12 Be6 H24\n1.0\n-4.960078 0.000000 0.000000\n-0.012187 -6.614649 0.000000\n0.677392 1.862999 12.193658\nLi Be H\n12 6 24\ndirect\n0.414513 0.439354 0.153304 Li\n0.377055 0.014463 0.168672 Li\n0.426266 0.276942 0.366383 Li\n0.325951 0.748541 0.344371 Li\n0.396193 0.498347 0.789753 Li\n0.463788 0.066377 0.875400 Li\n0.633036 0.927188 0.669565 Li\n0.948304 0.482525 0.580517 Li\n0.942624 0.236202 0.195710 Li\n0.901741 0.709985 0.118721 Li\n0.897773 0.725822 0.853229 Li\n0.915136 0.308627 0.802406 Li\n0.799850 0.602329 0.316802 Be\n0.806827 0.940221 0.317970 Be\n0.899625 0.232217 0.412887 Be\n0.854618 0.775579 0.459229 Be\n0.057713 0.390815 0.982631 Be\n0.003524 0.040604 0.991356 Be\n0.035557 0.508959 0.729226 H\n0.289043 0.269693 0.232328 H\n0.189612 0.914972 0.924667 H\n0.239909 0.344235 0.893086 H\n0.445985 0.579545 0.621821 H\n0.423110 0.013977 0.532990 H\n0.921196 0.996329 0.430722 H\n0.029895 0.614766 0.406638 H\n0.445093 0.211013 0.054321 H\n0.510602 0.746986 0.075174 H\n0.883983 0.791311 0.574553 H\n0.149332 0.301612 0.467370 H\n0.023244 0.983098 0.103238 H\n0.177606 0.544575 0.064672 H\n0.695146 0.289824 0.488031 H\n0.622966 0.627930 0.412453 H\n0.826311 0.488390 0.930499 H\n0.750739 0.960305 0.945007 H\n0.560022 0.759915 0.771408 H\n0.595251 0.186956 0.749947 H\n0.317532 0.948624 0.554083 H\n0.439743 0.490944 0.574278 H\n0.580340 0.814440 0.038757 H\n0.603245 0.235465 0.055828 H\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Be",
"H"
],
"chemical_system": "Be-H-Li",
"density": 0.6705666246544597,
"density_atomic": 0.10498323968817663,
"volume": 400.0638590002486,
"volume_molar": 5.7362877902102145,
"formula_full": "Li12 Be6 H24",
"formula_reduced": "Li2BeH4",
"formula_anonymous": "AB2C4",
"energy": -132.9070207,
"energy_per_atom": -3.164452873809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.6110207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.925000Z",
"spacegroup": 1
},
{
"id": "mp-1351227",
"created_at": "2022-09-04T14:40:24.248352Z",
"structure_string": "Na1 Al1 H22 C10 N2 O12\n1.0\n-8.251710 0.000000 0.000000\n3.811326 7.681365 0.000000\n-0.241195 -4.657922 -8.073214\nNa Al H C N O\n1 1 22 10 2 12\ndirect\n0.026102 0.027910 0.026446 Na\n0.494624 0.478620 0.501172 Al\n0.153296 0.727152 0.612879 H\n0.391099 0.771012 0.954022 H\n0.844801 0.667035 0.367209 H\n0.190608 0.215671 0.338698 H\n0.354913 0.809254 0.319186 H\n0.669618 0.174743 0.654675 H\n0.809221 0.685509 0.748544 H\n0.209761 0.353666 0.695742 H\n0.700157 0.592714 0.051803 H\n0.889847 0.163207 0.346444 H\n0.467000 0.195452 0.098084 H\n0.897092 0.548256 0.170397 H\n0.326689 0.945399 0.648316 H\n0.534923 0.766960 0.794293 H\n0.684150 0.404253 0.223938 H\n0.263310 0.553373 0.919543 H\n0.837404 0.376260 0.003140 H\n0.918598 0.058387 0.566277 H\n0.147886 0.686264 0.913635 H\n0.553881 0.118275 0.006351 H\n0.697768 0.077859 0.436977 H\n0.890138 0.280225 0.463978 H\n0.259750 0.795446 0.698647 C\n0.268096 0.697727 0.879070 C\n0.315330 0.249578 0.297422 C\n0.753688 0.755523 0.296397 C\n0.238014 0.685139 0.300070 C\n0.758880 0.285129 0.709553 C\n0.249993 0.231677 0.728252 C\n0.669593 0.677662 0.738800 C\n0.718159 0.370457 0.031449 C\n0.848462 0.144995 0.452963 C\n0.571814 0.212465 0.052705 N\n0.750082 0.481391 0.125888 N\n0.300340 0.185600 0.194558 O\n0.789264 0.888951 0.167360 O\n0.468527 0.355030 0.360642 O\n0.615619 0.709006 0.357142 O\n0.087060 0.707425 0.204314 O\n0.265541 0.528185 0.377431 O\n0.721699 0.439560 0.632858 O\n0.885497 0.256730 0.834218 O\n0.364187 0.257890 0.648666 O\n0.527266 0.615627 0.641359 O\n0.185838 0.082389 0.835659 O\n0.664318 0.765565 0.824534 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Na",
"Al",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-Na-O",
"density": 1.3377982310286767,
"density_atomic": 0.09380206815946514,
"volume": 511.7157962700691,
"volume_molar": 6.420051154695498,
"formula_full": "Na1 Al1 H22 C10 N2 O12",
"formula_reduced": "NaAlH22C10(NO6)2",
"formula_anonymous": "ABC2D10E12F22",
"energy": -143.89391602,
"energy_per_atom": -2.9977899170833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.59191602,
"band_gap": 0.0267,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0065626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.714000Z",
"spacegroup": 1
},
{
"id": "mp-1177684",
"created_at": "2022-09-04T14:40:24.266787Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.045087 -0.055235 0.047919\n4.025088 -7.467678 0.002740\n3.892100 2.040104 -14.033540\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.150125 0.249951 0.330833 Li\n0.150009 0.799801 0.134572 Li\n0.144854 0.298912 0.633674 Li\n0.145538 0.729310 0.461133 Li\n0.148811 0.226698 0.960613 Li\n0.150259 0.750397 0.830294 Li\n0.853756 0.249235 0.165750 Li\n0.853369 0.774191 0.038955 Li\n0.852463 0.278577 0.538337 Li\n0.852052 0.698645 0.367099 Li\n0.850844 0.202556 0.868191 Li\n0.851986 0.742929 0.667931 Li\n0.044950 0.979337 0.325935 Mn\n0.558709 0.218849 0.072891 Mn\n0.560726 0.715516 0.573088 Mn\n0.953776 0.524400 0.174547 Mn\n0.047280 0.473951 0.826324 V\n0.440905 0.279867 0.428766 V\n0.439249 0.782923 0.926568 V\n0.951879 0.022842 0.673856 V\n0.253269 0.084163 0.122447 P\n0.252761 0.018258 0.481931 P\n0.249152 0.520511 0.274489 P\n0.251774 0.017073 0.768806 P\n0.248529 0.580398 0.624931 P\n0.251987 0.523862 0.979010 P\n0.750193 0.477649 0.018753 P\n0.747483 0.413109 0.376327 P\n0.744821 0.988254 0.231089 P\n0.748154 0.481744 0.729627 P\n0.752138 0.978195 0.521639 P\n0.753071 0.914287 0.871912 P\n0.095743 0.253904 0.100668 O\n0.202482 0.066843 0.228816 O\n0.098795 0.628478 0.072827 O\n0.098690 0.116018 0.578376 O\n0.092641 0.484158 0.280461 O\n0.423154 0.093458 0.092233 O\n0.272683 0.174453 0.434101 O\n0.192362 0.720569 0.259888 O\n0.192462 0.217405 0.753282 O\n0.277793 0.488386 0.376665 O\n0.414988 0.396555 0.197687 O\n0.093777 0.757870 0.603566 O\n0.275434 0.920573 0.059814 O\n0.265926 0.421668 0.560427 O\n0.574852 0.125278 0.309014 O\n0.189176 0.561699 0.731424 O\n0.200052 0.921221 0.419533 O\n0.196489 0.424470 0.917027 O\n0.719335 0.012421 0.130014 O\n0.580126 0.609048 0.996067 O\n0.578573 0.116163 0.498579 O\n0.099075 0.975192 0.767154 O\n0.731828 0.322091 0.066529 O\n0.577733 0.401205 0.410471 O\n0.417101 0.586451 0.601202 O\n0.276985 0.672455 0.925950 O\n0.900023 0.025906 0.227064 O\n0.426399 0.884811 0.500519 O\n0.424377 0.386201 0.997681 O\n0.268245 0.995268 0.871321 O\n0.798379 0.581166 0.080234 O\n0.801755 0.086018 0.581408 O\n0.792158 0.432285 0.271096 O\n0.421878 0.888231 0.694041 O\n0.730593 0.571109 0.439840 O\n0.741966 0.069202 0.932005 O\n0.906148 0.238911 0.396629 O\n0.580630 0.611216 0.805357 O\n0.729498 0.507805 0.627060 O\n0.793982 0.795017 0.251508 O\n0.805803 0.281409 0.744487 O\n0.728470 0.833106 0.574476 O\n0.582958 0.905126 0.898071 O\n0.903592 0.518780 0.729591 O\n0.900827 0.878591 0.426386 O\n0.905022 0.380268 0.921997 O\n0.807995 0.929861 0.763935 O\n0.906180 0.735287 0.893200 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8884936131403642,
"density_atomic": 0.0845199820349512,
"volume": 946.5217345516936,
"volume_molar": 7.125108897337068,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.15292041,
"energy_per_atom": -7.614411505125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.70492041,
"band_gap": 0.0407999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.076000Z",
"spacegroup": 1
},
{
"id": "mp-698722",
"created_at": "2022-09-04T14:40:24.283467Z",
"structure_string": "Ca5 Yb3 Ti5 Mn3 O24\n1.0\n5.345029 0.000000 0.000000\n0.003782 5.450359 0.000000\n0.008440 0.036492 15.188233\nCa Yb Ti Mn O\n5 3 5 3 24\ndirect\n0.986112 0.040965 0.379628 Ca\n0.988944 0.046343 0.869691 Ca\n0.508735 0.543784 0.379964 Ca\n0.486847 0.457218 0.123490 Ca\n0.011590 0.957237 0.124061 Ca\n0.512521 0.550635 0.869368 Yb\n0.490890 0.446415 0.626970 Yb\n0.012846 0.948537 0.626722 Yb\n0.997585 0.501400 0.996416 Ti\n0.994631 0.499630 0.250856 Ti\n0.998460 0.496389 0.503500 Ti\n0.496890 0.999010 0.251634 Ti\n0.500817 0.001588 0.997063 Ti\n0.999020 0.499885 0.749058 Mn\n0.496442 0.997495 0.747343 Mn\n0.496483 0.996706 0.504225 Mn\n0.920474 0.521424 0.123880 O\n0.921706 0.517770 0.627866 O\n0.791983 0.791271 0.272621 O\n0.785486 0.787658 0.483790 O\n0.789674 0.786152 0.770215 O\n0.789736 0.790757 0.975187 O\n0.708845 0.290314 0.770139 O\n0.709473 0.291685 0.272716 O\n0.708953 0.283949 0.484090 O\n0.707008 0.294595 0.975155 O\n0.580458 0.021223 0.124032 O\n0.589967 0.021755 0.626114 O\n0.421898 0.980254 0.870058 O\n0.420652 0.981690 0.379326 O\n0.291943 0.711623 0.017063 O\n0.291763 0.712255 0.229916 O\n0.290862 0.714760 0.525508 O\n0.291943 0.710437 0.725563 O\n0.208716 0.211528 0.018187 O\n0.210120 0.211511 0.229469 O\n0.216067 0.209405 0.525846 O\n0.212281 0.211274 0.724510 O\n0.077537 0.480670 0.378022 O\n0.083642 0.482803 0.870737 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"Yb",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti-Yb",
"density": 5.65803574827191,
"density_atomic": 0.0904019015142329,
"volume": 442.46856902343353,
"volume_molar": 6.661520011337231,
"formula_full": "Ca5 Yb3 Ti5 Mn3 O24",
"formula_reduced": "Ca5Yb3Ti5Mn3O24",
"formula_anonymous": "A3B3C5D5E24",
"energy": -329.64955998999994,
"energy_per_atom": -8.24123899975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.15755999,
"band_gap": 0.4277999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0002937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.726000Z",
"spacegroup": 1
},
{
"id": "mp-1290410",
"created_at": "2022-09-04T14:40:24.288856Z",
"structure_string": "Li10 Mn4 Fe6 O20\n1.0\n5.174807 0.143457 0.068555\n1.303869 7.547868 6.905177\n-1.658393 -2.735796 7.176018\nLi Mn Fe O\n10 4 6 20\ndirect\n0.252505 0.246578 0.252578 Li\n0.747585 0.750575 0.749987 Li\n0.773747 0.446884 0.961772 Li\n0.259156 0.951037 0.458963 Li\n0.734858 0.051327 0.537833 Li\n0.224014 0.555488 0.041998 Li\n0.235407 0.141248 0.624447 Li\n0.737939 0.647019 0.131417 Li\n0.267508 0.357470 0.870683 Li\n0.760192 0.852780 0.370055 Li\n0.248742 0.849516 0.843902 Mn\n0.248674 0.651245 0.657420 Mn\n0.748857 0.349206 0.343015 Mn\n0.762562 0.147099 0.161002 Mn\n0.250334 0.748853 0.251281 Fe\n0.745892 0.949571 0.940322 Fe\n0.750632 0.552808 0.557909 Fe\n0.749035 0.250620 0.749358 Fe\n0.242376 0.444669 0.447412 Fe\n0.259286 0.056885 0.049576 Fe\n0.036489 0.037151 0.807598 O\n0.476987 0.555669 0.304549 O\n0.462563 0.464960 0.689853 O\n0.000468 0.959974 0.187837 O\n0.983082 0.347579 0.578992 O\n0.466904 0.850889 0.084931 O\n0.518482 0.154403 0.922171 O\n0.024431 0.654385 0.416034 O\n0.986185 0.141415 0.383831 O\n0.465429 0.663679 0.879988 O\n0.546099 0.330741 0.118699 O\n0.031724 0.834836 0.624308 O\n0.998199 0.236580 0.010601 O\n0.466941 0.748992 0.497040 O\n0.500517 0.263252 0.490142 O\n0.026541 0.755160 0.003223 O\n0.986284 0.451710 0.213779 O\n0.484002 0.942694 0.713418 O\n0.522551 0.049609 0.282802 O\n0.016821 0.555444 0.789273 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.173615446003744,
"density_atomic": 0.10647558794022188,
"volume": 375.6729666753005,
"volume_molar": 5.6558887126136215,
"formula_full": "Li10 Mn4 Fe6 O20",
"formula_reduced": "Li5Mn2Fe3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -284.4986785,
"energy_per_atom": -7.112466962499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.5506785,
"band_gap": 1.1117000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0009969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.393000Z",
"spacegroup": 1
},
{
"id": "mp-1200695",
"created_at": "2022-09-04T14:40:24.298922Z",
"structure_string": "U4 P8 O28\n1.0\n8.837964 0.000000 0.000000\n0.042418 8.847822 0.000000\n0.025401 0.027647 8.863189\nU P O\n4 8 28\ndirect\n0.995879 0.983383 0.999675 U\n0.492419 0.990821 0.497057 U\n0.492210 0.496116 0.995058 U\n0.996110 0.484553 0.489215 U\n0.595986 0.591052 0.596355 P\n0.393652 0.388614 0.392872 P\n0.389254 0.890445 0.104009 P\n0.592711 0.094347 0.897790 P\n0.890522 0.082811 0.397708 P\n0.094975 0.882095 0.601371 P\n0.094119 0.380886 0.891208 P\n0.890924 0.586599 0.091450 P\n0.471353 0.484244 0.523438 O\n0.752930 0.536038 0.547287 O\n0.569073 0.574329 0.765327 O\n0.563459 0.752207 0.541198 O\n0.226380 0.432718 0.400672 O\n0.464495 0.427024 0.241062 O\n0.418536 0.223157 0.437499 O\n0.464789 0.011344 0.994083 O\n0.221097 0.926984 0.098116 O\n0.455010 0.913419 0.260865 O\n0.424029 0.732254 0.043599 O\n0.748701 0.041438 0.949684 O\n0.560879 0.052774 0.733504 O\n0.565650 0.263115 0.928389 O\n0.957479 0.967583 0.519997 O\n0.719768 0.065519 0.416381 O\n0.943655 0.033619 0.240960 O\n0.944370 0.241231 0.436791 O\n0.245040 0.947809 0.546845 O\n0.068680 0.911482 0.769684 O\n0.077652 0.715605 0.560503 O\n0.961628 0.454544 0.990878 O\n0.245801 0.452250 0.933154 O\n0.051459 0.410958 0.726575 O\n0.086179 0.213092 0.932210 O\n0.720622 0.567550 0.073796 O\n0.942680 0.559157 0.253684 O\n0.945046 0.738233 0.029950 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"U",
"P",
"O"
],
"chemical_system": "O-P-U",
"density": 3.9481934150343956,
"density_atomic": 0.05771402667214438,
"volume": 693.0724176850055,
"volume_molar": 10.43444914043154,
"formula_full": "U4 P8 O28",
"formula_reduced": "UP2O7",
"formula_anonymous": "AB2C7",
"energy": -350.07151272,
"energy_per_atom": -8.751787818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.83551272,
"band_gap": 0.0929000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1808816,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.221000Z",
"spacegroup": 1
},
{
"id": "mp-1244924",
"created_at": "2022-09-04T14:40:24.563500Z",
"structure_string": "Ti100\n1.0\n12.496547 0.176865 0.229462\n0.178231 11.451386 -0.313200\n0.227478 -0.313039 12.333400\nTi\n100\ndirect\n0.990819 0.965536 0.728590 Ti\n0.587882 0.920057 0.186346 Ti\n0.408179 0.615656 0.315916 Ti\n0.266242 0.504174 0.423424 Ti\n0.526289 0.218008 0.641031 Ti\n0.603768 0.708353 0.318821 Ti\n0.286355 0.772749 0.813308 Ti\n0.165387 0.464789 0.752142 Ti\n0.940532 0.612235 0.928228 Ti\n0.799496 0.820940 0.226583 Ti\n0.023305 0.993018 0.088635 Ti\n0.881532 0.497811 0.506231 Ti\n0.073847 0.858724 0.520301 Ti\n0.621233 0.466967 0.427491 Ti\n0.274224 0.782783 0.498023 Ti\n0.588983 0.238799 0.409860 Ti\n0.893882 0.057917 0.258839 Ti\n0.255488 0.180096 0.924747 Ti\n0.420182 0.785173 0.974156 Ti\n0.884266 0.256837 0.415207 Ti\n0.717045 0.346252 0.241856 Ti\n0.628640 0.602104 0.914190 Ti\n0.592002 0.988611 0.727728 Ti\n0.219794 0.076266 0.143019 Ti\n0.019133 0.141555 0.938120 Ti\n0.687491 0.581536 0.646415 Ti\n0.564714 0.205306 0.163687 Ti\n0.752610 0.879409 0.414177 Ti\n0.436290 0.483667 0.966642 Ti\n0.283052 0.605170 0.634707 Ti\n0.170602 0.627847 0.927161 Ti\n0.890226 0.736131 0.548080 Ti\n0.707335 0.405821 0.015321 Ti\n0.201902 0.406109 0.986895 Ti\n0.447557 0.581336 0.767091 Ti\n0.081853 0.282211 0.146311 Ti\n0.441912 0.368968 0.327756 Ti\n0.762251 0.630096 0.398045 Ti\n0.436054 0.805374 0.652113 Ti\n0.443652 0.076055 0.291662 Ti\n0.540220 0.467297 0.164858 Ti\n0.253836 0.244030 0.313722 Ti\n0.693316 0.078337 0.295339 Ti\n0.767881 0.586939 0.169259 Ti\n0.420521 0.040395 0.056813 Ti\n0.556975 0.694362 0.107913 Ti\n0.797292 0.938983 0.634108 Ti\n0.376162 0.833414 0.209970 Ti\n0.476543 0.190114 0.878645 Ti\n0.484272 0.628268 0.522863 Ti\n0.966465 0.580124 0.710632 Ti\n0.814978 0.007442 0.864523 Ti\n0.428684 0.411097 0.570282 Ti\n0.186135 0.964344 0.920244 Ti\n0.791480 0.992584 0.076837 Ti\n0.764137 0.761990 0.007398 Ti\n0.076982 0.130512 0.325540 Ti\n0.083154 0.403128 0.367715 Ti\n0.848234 0.256070 0.860837 Ti\n0.454099 0.855933 0.411436 Ti\n0.137586 0.114731 0.541531 Ti\n0.589346 0.768217 0.786607 Ti\n0.085287 0.593712 0.524839 Ti\n0.816149 0.758894 0.782277 Ti\n0.207166 0.957117 0.696008 Ti\n0.857175 0.218422 0.094031 Ti\n0.196642 0.349070 0.554040 Ti\n0.193880 0.824972 0.088824 Ti\n0.254466 0.982066 0.365170 Ti\n0.373211 0.276077 0.086457 Ti\n0.799839 0.485202 0.801653 Ti\n0.400746 0.969150 0.831772 Ti\n0.736532 0.348654 0.610540 Ti\n0.699208 0.174614 0.746288 Ti\n0.319876 0.628636 0.106945 Ti\n0.643249 0.785109 0.560863 Ti\n0.199645 0.692764 0.297689 Ti\n0.015834 0.382119 0.880507 Ti\n0.970899 0.757355 0.111717 Ti\n0.393951 0.003851 0.591344 Ti\n0.098658 0.748727 0.717707 Ti\n0.062158 0.882604 0.287517 Ti\n0.605228 0.933371 0.955141 Ti\n0.932003 0.006214 0.459433 Ti\n0.913535 0.427042 0.273314 Ti\n0.308181 0.182064 0.689220 Ti\n0.362191 0.367188 0.793314 Ti\n0.089438 0.557374 0.137699 Ti\n0.960453 0.668787 0.333665 Ti\n0.986418 0.364022 0.647170 Ti\n0.670092 0.164675 0.971640 Ti\n0.579399 0.017863 0.497471 Ti\n0.592563 0.386778 0.813158 Ti\n0.997263 0.834738 0.909288 Ti\n0.258579 0.438760 0.204831 Ti\n0.921055 0.438462 0.064843 Ti\n0.916250 0.159496 0.639777 Ti\n0.747160 0.125571 0.514501 Ti\n0.369490 0.189639 0.477871 Ti\n0.112739 0.209485 0.753275 Ti\n",
"nsites": 100,
"nelements": 1,
"elements": [
"Ti"
],
"chemical_system": "Ti",
"density": 4.509259640004821,
"density_atomic": 0.05673093422374556,
"volume": 1762.7067378372828,
"volume_molar": 10.615268093856535,
"formula_full": "Ti100",
"formula_reduced": "Ti",
"formula_anonymous": "A",
"energy": -771.22051535,
"energy_per_atom": -7.7122051535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -771.22051535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9910987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.477000Z",
"spacegroup": 1
},
{
"id": "mp-801980",
"created_at": "2022-09-04T14:40:24.612955Z",
"structure_string": "Li3 Ni5 O1 F11\n1.0\n5.127740 0.000000 0.000000\n-2.503395 -4.885480 0.000000\n0.046832 2.684152 -8.480284\nLi Ni O F\n3 5 1 11\ndirect\n0.289564 0.719707 0.426321 Li\n0.222165 0.299578 0.071766 Li\n0.707256 0.303362 0.560298 Li\n0.758965 0.705201 0.928573 Ni\n0.483577 0.281085 0.831720 Ni\n0.988157 0.314145 0.330043 Ni\n0.017354 0.691738 0.672122 Ni\n0.527276 0.691234 0.165911 Ni\n0.517930 0.804022 0.971973 O\n0.545826 0.187625 0.286715 F\n0.032219 0.194218 0.781291 F\n0.574577 0.503050 0.625669 F\n0.927944 0.510286 0.871087 F\n0.976928 0.185098 0.533134 F\n0.470396 0.189140 0.030333 F\n0.032751 0.814973 0.472375 F\n0.056642 0.492695 0.128866 F\n0.431162 0.503331 0.367337 F\n0.465439 0.804331 0.720077 F\n0.973872 0.805183 0.224387 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.2151516440826855,
"density_atomic": 0.09414263782112538,
"volume": 212.44359052272114,
"volume_molar": 6.396826028438144,
"formula_full": "Li3 Ni5 O1 F11",
"formula_reduced": "Li3Ni5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -82.71737872,
"energy_per_atom": -4.135868936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.24337872,
"band_gap": 1.4875,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.714000Z",
"spacegroup": 1
},
{
"id": "mp-1247594",
"created_at": "2022-09-04T14:40:24.647946Z",
"structure_string": "Sr2 Ca6 Mn8 O20\n1.0\n8.014487 -0.052721 0.148491\n-0.052222 7.729478 0.077376\n0.149779 0.076540 7.743293\nSr Ca Mn O\n2 6 8 20\ndirect\n0.248306 0.235118 0.245650 Sr\n0.758945 0.261266 0.274613 Sr\n0.269257 0.294293 0.716091 Ca\n0.261518 0.715332 0.250062 Ca\n0.260876 0.753851 0.691628 Ca\n0.732678 0.241816 0.746709 Ca\n0.743356 0.742470 0.283132 Ca\n0.717323 0.728635 0.748253 Ca\n0.026755 0.999013 0.967132 Mn\n0.998214 0.002568 0.525331 Mn\n0.004316 0.487611 0.995214 Mn\n0.003426 0.512746 0.497170 Mn\n0.486640 0.989474 0.004038 Mn\n0.507192 0.004136 0.497734 Mn\n0.502162 0.498578 0.986691 Mn\n0.503664 0.507029 0.504837 Mn\n0.894844 0.960732 0.784228 O\n0.965066 0.533820 0.236104 O\n0.054644 0.526599 0.749649 O\n0.508333 0.052724 0.247415 O\n0.525853 0.954872 0.752792 O\n0.461041 0.547619 0.745433 O\n0.226060 0.946115 0.061430 O\n0.235285 0.036885 0.563443 O\n0.256755 0.500351 0.042856 O\n0.272815 0.472751 0.454067 O\n0.778412 0.979743 0.438888 O\n0.753854 0.486182 0.955439 O\n0.739156 0.538990 0.509559 O\n0.990968 0.221045 0.037945 O\n0.970008 0.258349 0.516280 O\n0.052239 0.762766 0.471836 O\n0.489366 0.245061 0.957523 O\n0.532840 0.259604 0.532095 O\n0.541407 0.740591 0.058340 O\n0.476426 0.751266 0.450394 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.070319419659631,
"density_atomic": 0.0750879036239927,
"volume": 479.4380754092192,
"volume_molar": 8.020121043938369,
"formula_full": "Sr2 Ca6 Mn8 O20",
"formula_reduced": "SrCa3Mn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -277.52948414,
"energy_per_atom": -7.709152337222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.44548414,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.999771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.060000Z",
"spacegroup": 1
},
{
"id": "mp-1649779",
"created_at": "2022-09-04T14:40:24.684871Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n2.825818 0.139031 0.681188\n1.248841 11.615460 -3.213758\n-2.934611 -0.187908 12.353512\nLi Mn Co O\n14 4 6 24\ndirect\n0.583834 0.832966 0.083249 Li\n0.085142 0.834488 0.582934 Li\n0.873345 0.250611 0.128807 Li\n0.374461 0.252593 0.626876 Li\n0.289867 0.415825 0.038362 Li\n0.791480 0.414574 0.537589 Li\n0.195637 0.590899 0.462221 Li\n0.693928 0.591645 0.962523 Li\n0.474647 0.075038 0.206592 Li\n0.973221 0.075562 0.704585 Li\n0.630840 0.748803 0.383342 Li\n0.130442 0.749188 0.883696 Li\n0.035709 0.917636 0.282501 Li\n0.536450 0.917556 0.782825 Li\n0.010733 0.996010 0.005451 Mn\n0.518575 0.995972 0.501011 Mn\n0.157411 0.670418 0.162145 Mn\n0.656364 0.671215 0.661555 Mn\n0.832996 0.333293 0.833100 Co\n0.730922 0.500047 0.253224 Co\n0.934111 0.165179 0.415188 Co\n0.325466 0.332581 0.335933 Co\n0.233711 0.501453 0.752782 Co\n0.432649 0.165567 0.913858 Co\n0.466400 0.112269 0.054640 O\n0.970957 0.114047 0.547686 O\n0.700077 0.553843 0.113261 O\n0.199124 0.555366 0.612918 O\n0.731867 0.449034 0.389369 O\n0.244575 0.448269 0.888924 O\n0.920249 0.215188 0.283696 O\n0.422169 0.218033 0.776916 O\n0.331780 0.285749 0.472107 O\n0.849796 0.284369 0.970975 O\n0.313300 0.379353 0.197099 O\n0.815383 0.382588 0.695914 O\n0.163772 0.618711 0.302085 O\n0.663099 0.619557 0.802914 O\n0.524757 0.046829 0.363515 O\n0.003428 0.047564 0.863704 O\n0.617158 0.775709 0.223476 O\n0.116314 0.776609 0.723387 O\n0.058182 0.890350 0.442002 O\n0.550221 0.891024 0.943280 O\n0.021075 0.963123 0.136250 O\n0.519947 0.966297 0.634595 O\n0.146924 0.703127 0.030594 O\n0.647509 0.703873 0.530344 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.110451668329691,
"density_atomic": 0.11267578492530632,
"volume": 426.0010261461199,
"volume_molar": 5.344662798659113,
"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -315.7468925,
"energy_per_atom": -6.578060260416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.7588925,
"band_gap": 0.8862999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0005137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.487000Z",
"spacegroup": 1
}
]
}