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=-is_theoretical&page=124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=122",
"results": [
{
"id": "mp-1215359",
"created_at": "2022-09-04T14:39:10.393111Z",
"structure_string": "Zr5 Se8\n1.0\n-1.917590 -3.321363 0.000000\n1.917590 -3.321363 0.000000\n1.917590 1.107121 25.777028\nZr Se\n5 8\ndirect\n0.750019 0.124991 0.625028 Zr\n0.249038 0.375481 0.873557 Zr\n0.750962 0.624519 0.126443 Zr\n0.249981 0.875009 0.374972 Zr\n0.000000 0.000000 0.000000 Zr\n0.375818 0.812091 0.563727 Se\n0.875377 0.062312 0.813065 Se\n0.374973 0.312514 0.062459 Se\n0.875683 0.562159 0.313524 Se\n0.124317 0.437841 0.686476 Se\n0.625027 0.687486 0.937541 Se\n0.124623 0.937688 0.186935 Se\n0.624182 0.187909 0.436273 Se\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Zr",
"Se"
],
"chemical_system": "Se-Zr",
"density": 5.501273204503962,
"density_atomic": 0.039592088702559605,
"volume": 328.34842580961276,
"volume_molar": 15.21046491192235,
"formula_full": "Zr5 Se8",
"formula_reduced": "Zr5Se8",
"formula_anonymous": "A5B8",
"energy": -90.46694681,
"energy_per_atom": -6.958995908461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.69094681,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.072137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.129000Z",
"spacegroup": 166
},
{
"id": "mp-757208",
"created_at": "2022-09-04T14:39:10.396076Z",
"structure_string": "Li6 V4 Cr2 O12\n1.0\n0.000238 -1.551320 2.536617\n6.058330 -2.851218 -0.001286\n6.993950 8.269783 5.058797\nLi V Cr O\n6 4 2 12\ndirect\n0.333274 0.333444 0.083326 Li\n0.333263 0.333468 0.583310 Li\n0.997201 0.005652 0.249559 Li\n0.997236 0.005567 0.749574 Li\n0.669368 0.661118 0.417073 Li\n0.669369 0.661114 0.917028 Li\n0.999547 0.000926 0.000057 V\n0.667128 0.665735 0.666613 V\n0.999518 0.000982 0.500059 V\n0.667129 0.665749 0.166597 V\n0.333323 0.333364 0.333363 Cr\n0.333305 0.333387 0.833330 Cr\n0.494665 0.010750 0.881124 O\n0.494621 0.010929 0.381122 O\n0.172059 0.655735 0.285533 O\n0.172102 0.655610 0.785566 O\n0.163953 0.672247 0.047991 O\n0.163967 0.672216 0.547981 O\n0.502794 0.994354 0.618675 O\n0.502794 0.994429 0.118702 O\n0.830571 0.339017 0.216579 O\n0.830578 0.338948 0.716581 O\n0.836091 0.327708 0.450121 O\n0.836142 0.327555 0.950141 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.9915984178806116,
"density_atomic": 0.10655973729375239,
"volume": 225.22578048254184,
"volume_molar": 5.651422303528032,
"formula_full": "Li6 V4 Cr2 O12",
"formula_reduced": "Li3V2CrO6",
"formula_anonymous": "AB2C3D6",
"energy": -185.60953802,
"energy_per_atom": -7.733730750833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.56753802,
"band_gap": 1.5825000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.916000Z",
"spacegroup": 12
},
{
"id": "mp-1044303",
"created_at": "2022-09-04T14:39:06.783087Z",
"structure_string": "Mg2 Ti2 Cr2 P6 O24\n1.0\n7.372582 -4.298358 0.000000\n7.372582 4.298358 0.000000\n4.866556 0.000000 7.010526\nMg Ti Cr P O\n2 2 2 6 24\ndirect\n0.001515 0.001515 0.001515 Mg\n0.501515 0.501515 0.501515 Mg\n0.855667 0.855667 0.855667 Ti\n0.355667 0.355667 0.355667 Ti\n0.642243 0.642243 0.642243 Cr\n0.142243 0.142243 0.142243 Cr\n0.954935 0.543074 0.249487 P\n0.543074 0.249487 0.954935 P\n0.249487 0.954935 0.543074 P\n0.749487 0.043074 0.454935 P\n0.454935 0.749487 0.043074 P\n0.043074 0.454935 0.749487 P\n0.887012 0.493807 0.686200 O\n0.686200 0.887012 0.493807 O\n0.945662 0.741187 0.087116 O\n0.493807 0.686200 0.887012 O\n0.993807 0.387012 0.186200 O\n0.758949 0.560941 0.411040 O\n0.741187 0.087116 0.945662 O\n0.560941 0.411040 0.758949 O\n0.813275 0.997842 0.620051 O\n0.411040 0.758949 0.560941 O\n0.911040 0.060941 0.258949 O\n0.620051 0.813275 0.997842 O\n0.387012 0.186200 0.993807 O\n0.087116 0.945662 0.741187 O\n0.587116 0.241187 0.445662 O\n0.186200 0.993807 0.387012 O\n0.445662 0.587116 0.241187 O\n0.258949 0.911040 0.060941 O\n0.241187 0.445662 0.587116 O\n0.997842 0.620051 0.813275 O\n0.497842 0.313275 0.120051 O\n0.060941 0.258949 0.911040 O\n0.313275 0.120051 0.497842 O\n0.120052 0.497842 0.313275 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mg",
"Ti",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-O-P-Ti",
"density": 3.057643621328615,
"density_atomic": 0.08102139289501278,
"volume": 444.3270932980462,
"volume_molar": 7.432778609229129,
"formula_full": "Mg2 Ti2 Cr2 P6 O24",
"formula_reduced": "MgTiCr(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -293.88695384,
"energy_per_atom": -8.163526495555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.40095384,
"band_gap": 2.3987000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9994382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.757000Z",
"spacegroup": 161
},
{
"id": "mp-1209635",
"created_at": "2022-09-04T14:39:10.399279Z",
"structure_string": "Pr10 Sn6 Au2\n1.0\n4.819093 -8.346913 0.000000\n4.819093 8.346913 0.000000\n0.000000 0.000000 6.851352\nPr Sn Au\n10 6 2\ndirect\n0.269869 0.000000 0.750000 Pr\n0.730131 0.000000 0.250000 Pr\n0.000000 0.269869 0.750000 Pr\n0.000000 0.730131 0.250000 Pr\n0.730131 0.730131 0.750000 Pr\n0.269869 0.269869 0.250000 Pr\n0.333333 0.666667 0.500000 Pr\n0.666667 0.333333 0.500000 Pr\n0.666667 0.333333 0.000000 Pr\n0.333333 0.666667 0.000000 Pr\n0.618625 0.000000 0.750000 Sn\n0.381375 0.000000 0.250000 Sn\n0.000000 0.618625 0.750000 Sn\n0.000000 0.381375 0.250000 Sn\n0.381375 0.381375 0.750000 Sn\n0.618625 0.618625 0.250000 Sn\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pr",
"Sn",
"Au"
],
"chemical_system": "Au-Pr-Sn",
"density": 7.57767849558951,
"density_atomic": 0.03265690586387274,
"volume": 551.1851023189802,
"volume_molar": 18.440634838777225,
"formula_full": "Pr10 Sn6 Au2",
"formula_reduced": "Pr5Sn3Au",
"formula_anonymous": "AB3C5",
"energy": -91.76098524,
"energy_per_atom": -5.0978325133333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.76098524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2102182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.761000Z",
"spacegroup": 193
},
{
"id": "mp-558226",
"created_at": "2022-09-04T14:39:14.297907Z",
"structure_string": "H24 O12\n1.0\n3.967512 0.000000 0.000000\n0.000000 8.121387 0.000000\n0.000000 0.000000 8.320159\nH O\n24 12\ndirect\n0.148286 0.076134 0.596870 H\n0.513879 0.547294 0.156405 H\n0.385880 0.660799 0.663087 H\n0.066013 0.219514 0.477640 H\n0.337609 0.224167 0.965739 H\n0.772424 0.088368 0.216144 H\n0.662391 0.724167 0.534261 H\n0.986121 0.452706 0.656405 H\n0.227576 0.588368 0.283856 H\n0.614120 0.160799 0.836913 H\n0.885880 0.839201 0.336913 H\n0.486121 0.047294 0.343595 H\n0.933987 0.719514 0.022360 H\n0.648286 0.423866 0.403130 H\n0.272424 0.411632 0.783856 H\n0.433987 0.780486 0.977640 H\n0.114120 0.339201 0.163087 H\n0.727576 0.911632 0.716144 H\n0.351714 0.923866 0.096870 H\n0.566013 0.280486 0.522360 H\n0.837609 0.275833 0.034261 H\n0.013879 0.952706 0.843595 H\n0.162391 0.775833 0.465739 H\n0.851714 0.576134 0.903130 H\n0.626019 0.997912 0.257099 O\n0.126019 0.502088 0.742901 O\n0.873981 0.002088 0.757099 O\n0.755195 0.638113 0.995297 O\n0.018231 0.239344 0.110730 O\n0.744805 0.361887 0.495297 O\n0.518231 0.260656 0.889270 O\n0.373981 0.497912 0.242901 O\n0.981769 0.739344 0.389270 O\n0.244805 0.138113 0.504703 O\n0.481769 0.760656 0.610730 O\n0.255195 0.861887 0.004703 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.3390329970071573,
"density_atomic": 0.13428342817400205,
"volume": 268.0896704048384,
"volume_molar": 4.484649254110953,
"formula_full": "H24 O12",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -185.7435884,
"energy_per_atom": -5.159544122222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.4995884,
"band_gap": 5.4567,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.257000Z",
"spacegroup": 19
},
{
"id": "mp-1233607",
"created_at": "2022-09-04T14:39:14.309311Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.424867 0.164983 -2.888169\n-2.532682 9.565303 -1.744844\n-0.366008 -0.569116 9.901206\nSr Mg Te O\n6 1 8 22\ndirect\n0.279552 0.004514 0.147775 Sr\n0.711386 0.938011 0.884174 Sr\n0.822778 0.050476 0.335455 Sr\n0.145192 0.882255 0.692804 Sr\n0.323417 0.547472 0.608731 Sr\n0.677966 0.495099 0.342987 Sr\n0.276337 0.192393 0.612403 Mg\n0.057462 0.305521 0.236769 Te\n0.915173 0.627678 0.768611 Te\n0.017048 0.194086 0.812054 Te\n0.974338 0.751781 0.229230 Te\n0.440658 0.687198 0.033432 Te\n0.559629 0.307569 0.934940 Te\n0.492863 0.822328 0.463754 Te\n0.629293 0.276044 0.575135 Te\n0.001185 0.593503 0.614586 O\n0.992501 0.461750 0.322651 O\n0.431409 0.632054 0.349738 O\n0.586912 0.461449 0.555119 O\n0.820030 0.169552 0.122336 O\n0.158417 0.761979 0.923098 O\n0.758616 0.106799 0.741542 O\n0.277211 0.879826 0.338179 O\n0.401561 0.803299 0.610444 O\n0.591007 0.190470 0.364902 O\n0.036311 0.111601 0.625590 O\n0.962040 0.842866 0.410708 O\n0.459300 0.326742 0.076293 O\n0.484601 0.722819 0.870839 O\n0.524965 0.877209 0.161319 O\n0.425342 0.117384 0.800645 O\n0.935370 0.897554 0.135254 O\n0.095245 0.058811 0.912337 O\n0.140521 0.240454 0.415029 O\n0.807431 0.773069 0.710856 O\n0.689853 0.640262 0.138748 O\n0.391525 0.379075 0.781258 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Sr-Te",
"density": 4.655806317687524,
"density_atomic": 0.05395239810915097,
"volume": 685.7897201370992,
"volume_molar": 11.161951963315184,
"formula_full": "Sr6 Mg1 Te8 O22",
"formula_reduced": "Sr6Mg(Te4O11)2",
"formula_anonymous": "AB6C8D22",
"energy": -227.65565253,
"energy_per_atom": -6.1528554737837835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.54165253,
"band_gap": 1.8441,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.504000Z",
"spacegroup": 1
},
{
"id": "mp-1238872",
"created_at": "2022-09-04T14:39:15.625335Z",
"structure_string": "Cu1 Cl2\n1.0\n6.662224 -1.768523 0.000000\n6.662224 1.768523 0.000000\n6.192760 0.000000 3.026983\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.734732 0.734732 0.734732 Cl\n0.265268 0.265268 0.265268 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu",
"density": 3.1300151801702505,
"density_atomic": 0.04205826317742233,
"volume": 71.32962165709345,
"volume_molar": 14.318567399218708,
"formula_full": "Cu1 Cl2",
"formula_reduced": "CuCl2",
"formula_anonymous": "AB2",
"energy": -10.28677136,
"energy_per_atom": -3.4289237866666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.05877136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9993472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.728000Z",
"spacegroup": 166
},
{
"id": "mp-1333085",
"created_at": "2022-09-04T14:39:06.068992Z",
"structure_string": "Sr2 Mg2 Co2 P4 O16\n1.0\n5.543862 0.000000 0.000000\n-1.006126 6.882315 0.000000\n-1.911851 -3.632605 8.428751\nSr Mg Co P O\n2 2 2 4 16\ndirect\n0.200050 0.750818 0.051777 Sr\n0.799950 0.249182 0.948223 Sr\n0.337314 0.732215 0.649841 Mg\n0.662686 0.267785 0.350159 Mg\n0.077196 0.289624 0.558598 Co\n0.922804 0.710376 0.441402 Co\n0.159042 0.188515 0.237346 P\n0.840958 0.811485 0.762654 P\n0.540738 0.721499 0.303582 P\n0.459262 0.278501 0.696418 P\n0.930085 0.664613 0.887409 O\n0.450688 0.263174 0.211337 O\n0.898050 0.036417 0.761159 O\n0.259716 0.420842 0.694259 O\n0.549312 0.736826 0.788663 O\n0.426422 0.170279 0.576092 O\n0.573578 0.829721 0.423908 O\n0.393898 0.129927 0.865957 O\n0.101950 0.963583 0.238841 O\n0.606102 0.870073 0.134043 O\n0.069915 0.335387 0.112591 O\n0.979222 0.194408 0.398325 O\n0.020778 0.805592 0.601675 O\n0.256545 0.583416 0.367858 O\n0.740284 0.579158 0.305741 O\n0.743455 0.416584 0.632142 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P-Sr",
"density": 3.725945916884731,
"density_atomic": 0.08084686175202242,
"volume": 321.5956616813218,
"volume_molar": 7.448824394039455,
"formula_full": "Sr2 Mg2 Co2 P4 O16",
"formula_reduced": "SrMgCo(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -104.84547685,
"energy_per_atom": -4.032518340384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.57747685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5766077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.691000Z",
"spacegroup": 2
},
{
"id": "mp-1208133",
"created_at": "2022-09-04T14:39:10.382482Z",
"structure_string": "Yb6 N8 O33\n1.0\n9.338219 0.000000 0.000000\n-1.165396 9.547063 0.000000\n-3.502569 -4.651957 8.138070\nYb N O\n6 8 33\ndirect\n0.872305 0.786296 0.648217 Yb\n0.127695 0.213704 0.351783 Yb\n0.785492 0.385416 0.153784 Yb\n0.214508 0.614584 0.846216 Yb\n0.786697 0.343829 0.535814 Yb\n0.213303 0.656171 0.464186 Yb\n0.740177 0.509784 0.871388 N\n0.259823 0.490216 0.128612 N\n0.887754 0.089008 0.669703 N\n0.112246 0.910992 0.330297 N\n0.539083 0.820040 0.669873 N\n0.460917 0.179960 0.330127 N\n0.451654 0.220246 0.915912 N\n0.548346 0.779754 0.084088 N\n0.731670 0.559678 0.373534 O\n0.268330 0.440322 0.626466 O\n0.897374 0.229053 0.690366 O\n0.102626 0.770947 0.309634 O\n0.311217 0.149825 0.810568 O\n0.688783 0.850175 0.189432 O\n0.677444 0.388812 0.726867 O\n0.322556 0.611188 0.273133 O\n0.949141 0.609512 0.737086 O\n0.050859 0.390488 0.262914 O\n0.110976 0.706289 0.656024 O\n0.889024 0.293711 0.343976 O\n0.782056 0.966331 0.539111 O\n0.217944 0.033669 0.460889 O\n0.530876 0.160727 0.999422 O\n0.469124 0.839273 0.000578 O\n0.848258 0.651875 0.371657 O\n0.151742 0.348125 0.628343 O\n0.721956 0.641592 0.891826 O\n0.278044 0.358408 0.108174 O\n0.013896 0.929594 0.218295 O\n0.986104 0.070406 0.781705 O\n0.000000 0.500000 0.500000 O\n0.822184 0.492661 0.990845 O\n0.177816 0.507339 0.009155 O\n0.485064 0.666646 0.599183 O\n0.514936 0.333354 0.400817 O\n0.689287 0.891847 0.746138 O\n0.310713 0.108153 0.253862 O\n0.527752 0.358954 0.949155 O\n0.472248 0.641046 0.050845 O\n0.439489 0.897576 0.660020 O\n0.560511 0.102424 0.339980 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Yb",
"N",
"O"
],
"chemical_system": "N-O-Yb",
"density": 3.8411091452478985,
"density_atomic": 0.0647802461013452,
"volume": 725.5298154698431,
"volume_molar": 9.296261009226003,
"formula_full": "Yb6 N8 O33",
"formula_reduced": "Yb6N8O33",
"formula_anonymous": "A6B8C33",
"energy": -287.82133032,
"energy_per_atom": -6.123858091914894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.50833032,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.223000Z",
"spacegroup": 2
},
{
"id": "mp-780361",
"created_at": "2022-09-04T14:39:10.402708Z",
"structure_string": "La8 P16 O52\n1.0\n10.172245 0.000000 0.000000\n0.000000 9.221259 0.000000\n0.000000 4.086092 13.892901\nLa P O\n8 16 52\ndirect\n0.998738 0.722075 0.993832 La\n0.994110 0.778479 0.514671 La\n0.501262 0.722075 0.493832 La\n0.505890 0.778479 0.014671 La\n0.494110 0.221521 0.985329 La\n0.498738 0.277925 0.506168 La\n0.005890 0.221521 0.485329 La\n0.001262 0.277925 0.006168 La\n0.723970 0.972683 0.597248 P\n0.753606 0.897463 0.811067 P\n0.266417 0.771566 0.688813 P\n0.776030 0.972683 0.097248 P\n0.746394 0.897463 0.311067 P\n0.278102 0.544514 0.899101 P\n0.233583 0.771566 0.188813 P\n0.778102 0.455486 0.600899 P\n0.221898 0.544514 0.399101 P\n0.766417 0.228434 0.811187 P\n0.721898 0.455486 0.100899 P\n0.253606 0.102537 0.688933 P\n0.223970 0.027317 0.902752 P\n0.733583 0.228434 0.311187 P\n0.246394 0.102537 0.188933 P\n0.276030 0.027317 0.402752 P\n0.299535 0.927460 0.714253 O\n0.161951 0.876996 0.903329 O\n0.868798 0.987494 0.563259 O\n0.629623 0.870631 0.869726 O\n0.725126 0.870463 0.709103 O\n0.643318 0.882685 0.544375 O\n0.869295 0.798819 0.853291 O\n0.200465 0.927460 0.214253 O\n0.338049 0.876996 0.403329 O\n0.631202 0.987494 0.063259 O\n0.363788 0.626967 0.954412 O\n0.130516 0.776245 0.647655 O\n0.870377 0.870631 0.369726 O\n0.774874 0.870463 0.209103 O\n0.377249 0.739956 0.628330 O\n0.270640 0.647347 0.788868 O\n0.856682 0.882685 0.044375 O\n0.838947 0.604456 0.604819 O\n0.134023 0.524063 0.936645 O\n0.630705 0.798819 0.353291 O\n0.136212 0.626967 0.454412 O\n0.369484 0.776245 0.147655 O\n0.122751 0.739956 0.128330 O\n0.229360 0.647347 0.288868 O\n0.634023 0.475937 0.563355 O\n0.338947 0.395544 0.895181 O\n0.661053 0.604456 0.104819 O\n0.365977 0.524063 0.436645 O\n0.770640 0.352653 0.711132 O\n0.877249 0.260044 0.871670 O\n0.630516 0.223755 0.852345 O\n0.863788 0.373033 0.545588 O\n0.369295 0.201181 0.646709 O\n0.865977 0.475937 0.063355 O\n0.161053 0.395544 0.395181 O\n0.143318 0.117315 0.955625 O\n0.729360 0.352653 0.211132 O\n0.622751 0.260044 0.371670 O\n0.225126 0.129537 0.790897 O\n0.129623 0.129369 0.630274 O\n0.869484 0.223755 0.352345 O\n0.636212 0.373033 0.045588 O\n0.368798 0.012506 0.936741 O\n0.661951 0.123004 0.596671 O\n0.799535 0.072540 0.785747 O\n0.130705 0.201181 0.146709 O\n0.356682 0.117315 0.455625 O\n0.274874 0.129537 0.290897 O\n0.370377 0.129369 0.130274 O\n0.131202 0.012506 0.436741 O\n0.838049 0.123004 0.096671 O\n0.700465 0.072540 0.285747 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"La",
"P",
"O"
],
"chemical_system": "La-O-P",
"density": 3.1075921815405714,
"density_atomic": 0.058319476819442564,
"volume": 1303.1666973847593,
"volume_molar": 10.326122743941244,
"formula_full": "La8 P16 O52",
"formula_reduced": "La2P4O13",
"formula_anonymous": "A2B4C13",
"energy": -621.59571153,
"energy_per_atom": -8.17889094118421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.87171153,
"band_gap": 4.7214,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.605000Z",
"spacegroup": 14
},
{
"id": "mp-1177603",
"created_at": "2022-09-04T14:39:10.405432Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.457888 0.000000 0.000000\n-0.052441 8.867443 0.000000\n-0.365387 -0.152056 12.427692\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.003721 0.002231 0.999049 Li\n0.000133 0.897063 0.750626 Li\n0.000799 0.000042 0.500442 Li\n0.006911 0.103805 0.249232 Li\n0.290188 0.194473 0.952835 Li\n0.294223 0.807234 0.450504 Li\n0.498247 0.498560 0.000678 Li\n0.497385 0.602269 0.747308 Li\n0.503048 0.503647 0.500512 Li\n0.502828 0.398384 0.249589 Li\n0.708987 0.194376 0.552624 Li\n0.707462 0.804267 0.049048 Li\n0.210128 0.498172 0.852719 Mn\n0.288684 0.992524 0.142770 Mn\n0.789276 0.499434 0.645426 Mn\n0.790802 0.502429 0.147270 Mn\n0.214381 0.499601 0.356032 V\n0.284116 0.003548 0.640974 V\n0.715281 0.002693 0.858009 V\n0.716507 0.998291 0.359236 V\n0.999177 0.199856 0.750979 P\n0.004853 0.799136 0.249945 P\n0.155267 0.646088 0.603247 P\n0.152288 0.355523 0.106343 P\n0.347978 0.851998 0.894875 P\n0.348932 0.148808 0.397000 P\n0.500152 0.293938 0.750603 P\n0.505066 0.704594 0.250551 P\n0.647055 0.853903 0.602108 P\n0.646847 0.145170 0.105021 P\n0.846535 0.643974 0.893188 P\n0.842844 0.354909 0.397265 P\n0.017712 0.588673 0.893976 O\n0.012665 0.410890 0.395183 O\n0.070767 0.088195 0.666604 O\n0.078526 0.907445 0.164565 O\n0.125624 0.295655 0.812767 O\n0.127161 0.702881 0.309952 O\n0.143725 0.821785 0.588182 O\n0.135808 0.179693 0.093279 O\n0.252972 0.599315 0.702614 O\n0.249146 0.938573 0.979432 O\n0.250116 0.591698 0.504099 O\n0.242696 0.404170 0.211287 O\n0.251037 0.064635 0.482788 O\n0.276027 0.902583 0.785648 O\n0.254606 0.408105 0.012600 O\n0.272026 0.096978 0.288692 O\n0.347003 0.676881 0.906103 O\n0.348014 0.323561 0.410765 O\n0.381419 0.198244 0.685525 O\n0.387868 0.795704 0.182769 O\n0.423346 0.402949 0.835595 O\n0.431690 0.597032 0.334400 O\n0.471143 0.901237 0.589142 O\n0.467405 0.103697 0.092591 O\n0.526294 0.892466 0.908443 O\n0.526491 0.108179 0.408625 O\n0.576544 0.399931 0.665736 O\n0.582577 0.596654 0.164891 O\n0.615136 0.197817 0.816168 O\n0.619810 0.804994 0.315244 O\n0.641755 0.681332 0.588712 O\n0.646533 0.318841 0.092831 O\n0.722670 0.904633 0.712029 O\n0.746272 0.590895 0.988233 O\n0.721449 0.093631 0.212866 O\n0.747866 0.939507 0.518405 O\n0.754940 0.595424 0.788724 O\n0.747473 0.410328 0.496059 O\n0.743731 0.059849 0.018383 O\n0.746963 0.401413 0.296337 O\n0.858006 0.820595 0.906084 O\n0.854097 0.179331 0.411262 O\n0.873409 0.287236 0.688723 O\n0.876447 0.710762 0.185394 O\n0.932959 0.090521 0.837570 O\n0.935403 0.910962 0.334650 O\n0.983481 0.590336 0.604980 O\n0.981093 0.412845 0.105089 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9332642263827893,
"density_atomic": 0.08583001139064349,
"volume": 932.0749083428524,
"volume_molar": 7.016357871130945,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -606.55878101,
"energy_per_atom": -7.581984762625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.11078101,
"band_gap": 0.1815999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.841000Z",
"spacegroup": 1
},
{
"id": "mp-1519497",
"created_at": "2022-09-04T14:39:16.435632Z",
"structure_string": "K4 Sr4 Nd4 Mn4 O24\n1.0\n8.426559 0.000000 0.000000\n0.000000 8.414896 0.000000\n0.000000 0.000000 8.433225\nK Sr Nd Mn O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.250000 Nd\n0.750000 0.250000 0.750000 Nd\n0.250000 0.750000 0.750000 Nd\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.750000 Mn\n0.250000 0.750000 0.250000 Mn\n0.750000 0.250000 0.250000 Mn\n0.975139 0.240389 0.259072 O\n0.024861 0.759611 0.259072 O\n0.024861 0.240389 0.740928 O\n0.975139 0.759611 0.740928 O\n0.260713 0.977113 0.224353 O\n0.260713 0.022887 0.775647 O\n0.739287 0.022887 0.224353 O\n0.739287 0.977113 0.775647 O\n0.238590 0.246910 0.976336 O\n0.761410 0.246910 0.023664 O\n0.238590 0.753090 0.023664 O\n0.761410 0.753090 0.976336 O\n0.524861 0.259611 0.240928 O\n0.475139 0.740389 0.240928 O\n0.475139 0.259611 0.759072 O\n0.524861 0.740389 0.759072 O\n0.239287 0.522887 0.275647 O\n0.239287 0.477113 0.724353 O\n0.760713 0.477113 0.275647 O\n0.760713 0.522887 0.724353 O\n0.261410 0.253090 0.523664 O\n0.738590 0.253090 0.476336 O\n0.261410 0.746910 0.476336 O\n0.738590 0.746910 0.523664 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Nd",
"Mn",
"O"
],
"chemical_system": "K-Mn-Nd-O-Sr",
"density": 4.686196533321011,
"density_atomic": 0.06689093783909471,
"volume": 597.9883268525773,
"volume_molar": 9.00292469285777,
"formula_full": "K4 Sr4 Nd4 Mn4 O24",
"formula_reduced": "KSrNdMnO6",
"formula_anonymous": "ABCDE6",
"energy": -278.90158808,
"energy_per_atom": -6.972539702000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.74158808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.021000Z",
"spacegroup": 48
}
]
}