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=10217",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10215",
"results": [
{
"id": "mp-796383",
"created_at": "2022-09-04T14:41:29.043977Z",
"structure_string": "V12 O32\n1.0\n0.000000 0.000000 3.683368\n17.393618 0.000000 0.000000\n0.000000 9.480810 0.000000\nV O\n12 32\ndirect\n0.250000 0.544019 0.373119 V\n0.250000 0.044019 0.126882 V\n0.750000 0.455981 0.626881 V\n0.750000 0.955981 0.873119 V\n0.250000 0.347871 0.448398 V\n0.250000 0.847871 0.051602 V\n0.750000 0.652129 0.551602 V\n0.750000 0.152129 0.948398 V\n0.250000 0.948521 0.409981 V\n0.250000 0.448521 0.090019 V\n0.750000 0.051479 0.590019 V\n0.750000 0.551479 0.909981 V\n0.250000 0.458178 0.572171 O\n0.250000 0.958178 0.927829 O\n0.750000 0.541822 0.427829 O\n0.750000 0.041822 0.072171 O\n0.250000 0.594853 0.230461 O\n0.250000 0.094853 0.269539 O\n0.750000 0.405147 0.769539 O\n0.750000 0.905147 0.730461 O\n0.250000 0.619914 0.529443 O\n0.250000 0.119914 0.970557 O\n0.750000 0.380086 0.470557 O\n0.750000 0.880086 0.029443 O\n0.250000 0.445406 0.285654 O\n0.250000 0.945406 0.214346 O\n0.750000 0.554594 0.714346 O\n0.750000 0.054594 0.785654 O\n0.250000 0.281847 0.319710 O\n0.250000 0.781847 0.180290 O\n0.750000 0.718153 0.680290 O\n0.750000 0.218153 0.819710 O\n0.250000 0.279800 0.575212 O\n0.250000 0.779800 0.924788 O\n0.750000 0.720200 0.424788 O\n0.750000 0.220200 0.075212 O\n0.250000 0.020018 0.573985 O\n0.250000 0.520018 0.926015 O\n0.750000 0.979982 0.426015 O\n0.750000 0.479982 0.073985 O\n0.250000 0.861083 0.462285 O\n0.250000 0.361083 0.037715 O\n0.750000 0.138917 0.537715 O\n0.750000 0.638917 0.962285 O\n",
"nsites": 44,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.0708328519033268,
"density_atomic": 0.07243895802211645,
"volume": 607.4079639103353,
"volume_molar": 8.313400585029637,
"formula_full": "V12 O32",
"formula_reduced": "V3O8",
"formula_anonymous": "A3B8",
"energy": -357.8433941200001,
"energy_per_atom": -8.132804411818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.45939412,
"band_gap": 0.6003999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997793,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.112000Z",
"spacegroup": 62
},
{
"id": "mp-1076792",
"created_at": "2022-09-04T14:47:20.699527Z",
"structure_string": "La7 Sm1 Mn7 Fe1 O24\n1.0\n5.572746 -5.572883 0.000000\n5.572746 5.572883 0.000000\n-0.000274 0.000000 7.881150\nLa Sm Mn Fe O\n7 1 7 1 24\ndirect\n0.749012 0.250954 0.250954 La\n0.749050 0.250965 0.749050 La\n0.749050 0.749050 0.250965 La\n0.749052 0.749052 0.749052 La\n0.250954 0.250954 0.749012 La\n0.250954 0.749012 0.250954 La\n0.250965 0.749050 0.749050 La\n0.251080 0.251080 0.251080 Sm\n0.000319 0.000319 0.499698 Mn\n0.000319 0.499698 0.000319 Mn\n0.000316 0.499666 0.499666 Mn\n0.499698 0.000319 0.000319 Mn\n0.499666 0.000316 0.499666 Mn\n0.499666 0.499666 0.000316 Mn\n0.499682 0.499682 0.499682 Mn\n0.000374 0.000374 0.000374 Fe\n0.750442 0.000089 0.000089 O\n0.749465 0.000090 0.499938 O\n0.749465 0.499938 0.000090 O\n0.752194 0.499911 0.499911 O\n0.249637 0.001400 0.001400 O\n0.250526 0.001470 0.498507 O\n0.250526 0.498507 0.001470 O\n0.247800 0.498489 0.498489 O\n0.001400 0.249637 0.001400 O\n0.001470 0.250526 0.498507 O\n0.000089 0.750442 0.000089 O\n0.000090 0.749465 0.499938 O\n0.498507 0.250526 0.001470 O\n0.498489 0.247800 0.498489 O\n0.499938 0.749465 0.000090 O\n0.499911 0.752194 0.499911 O\n0.001400 0.001400 0.249637 O\n0.000089 0.000089 0.750442 O\n0.001470 0.498507 0.250526 O\n0.000090 0.499938 0.749465 O\n0.498507 0.001470 0.250526 O\n0.499938 0.000090 0.749465 O\n0.498489 0.498489 0.247800 O\n0.499911 0.499911 0.752194 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 6.604919388176323,
"density_atomic": 0.08171301367422668,
"volume": 489.5181098016032,
"volume_molar": 7.369867404485975,
"formula_full": "La7 Sm1 Mn7 Fe1 O24",
"formula_reduced": "La7SmMn7FeO24",
"formula_anonymous": "ABC7D7E24",
"energy": -345.87983435,
"energy_per_atom": -8.64699585875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.45983435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.9996004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.344000Z",
"spacegroup": 160
},
{
"id": "mp-1197040",
"created_at": "2022-09-04T14:40:53.880273Z",
"structure_string": "Cd10 P8 O40\n1.0\n4.593525 9.109924 0.000000\n-4.593525 9.109924 0.000000\n0.000000 0.871943 9.754106\nCd P O\n10 8 40\ndirect\n0.129508 0.870492 0.250000 Cd\n0.870492 0.129508 0.750000 Cd\n0.734815 0.592023 0.188007 Cd\n0.407977 0.265185 0.311993 Cd\n0.265185 0.407977 0.811993 Cd\n0.592024 0.734815 0.688007 Cd\n0.810794 0.840006 0.369238 Cd\n0.159994 0.189206 0.130762 Cd\n0.189206 0.159994 0.630762 Cd\n0.840006 0.810794 0.869238 Cd\n0.895072 0.268727 0.407815 P\n0.731273 0.104928 0.092185 P\n0.104928 0.731273 0.592185 P\n0.268727 0.895072 0.907815 P\n0.097033 0.574312 0.122986 P\n0.425688 0.902967 0.377014 P\n0.902967 0.425688 0.877014 P\n0.574312 0.097033 0.622986 P\n0.876328 0.430779 0.373597 O\n0.569221 0.123672 0.126403 O\n0.123672 0.569221 0.626403 O\n0.430779 0.876328 0.873597 O\n0.725089 0.303863 0.407178 O\n0.696137 0.274911 0.092822 O\n0.274911 0.696137 0.592822 O\n0.303863 0.725089 0.907178 O\n0.008379 0.147273 0.294593 O\n0.852727 0.991621 0.205407 O\n0.991621 0.852727 0.705407 O\n0.147273 0.008379 0.794593 O\n0.968884 0.194999 0.550095 O\n0.805001 0.031116 0.949905 O\n0.031116 0.805001 0.449905 O\n0.194999 0.968884 0.050095 O\n0.084806 0.601446 0.965052 O\n0.398554 0.915194 0.534948 O\n0.915194 0.398554 0.034948 O\n0.601446 0.084806 0.465052 O\n0.185546 0.636464 0.182396 O\n0.363536 0.814454 0.317604 O\n0.814454 0.363536 0.817604 O\n0.636464 0.185546 0.682396 O\n0.199330 0.386327 0.159070 O\n0.613673 0.800670 0.340930 O\n0.800670 0.613673 0.840930 O\n0.386327 0.199330 0.659070 O\n0.920590 0.664031 0.187623 O\n0.335969 0.079410 0.312377 O\n0.079410 0.335969 0.812377 O\n0.664031 0.920590 0.687623 O\n0.512049 0.586049 0.189741 O\n0.413951 0.487951 0.310259 O\n0.487951 0.413951 0.810259 O\n0.586049 0.512049 0.689741 O\n0.805531 0.654836 0.525418 O\n0.345164 0.194469 0.974582 O\n0.194469 0.345164 0.474582 O\n0.654836 0.805531 0.025418 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 4.092342965823563,
"density_atomic": 0.07104764529397332,
"volume": 816.3535858227789,
"volume_molar": 8.476200351302612,
"formula_full": "Cd10 P8 O40",
"formula_reduced": "Cd5(PO5)4",
"formula_anonymous": "A4B5C20",
"energy": -342.94315724,
"energy_per_atom": -5.912813055862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.46315724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.680000Z",
"spacegroup": 15
},
{
"id": "mp-1195386",
"created_at": "2022-09-04T14:46:30.508409Z",
"structure_string": "Fe3 C12 N6 O27\n1.0\n5.091234 8.919530 0.000000\n-5.091234 8.919530 0.000000\n0.000000 0.035690 7.695550\nFe C N O\n3 12 6 27\ndirect\n0.617862 0.382138 0.000000 Fe\n0.383392 0.997746 0.971688 Fe\n0.002254 0.616608 0.028312 Fe\n0.658806 0.400589 0.400090 C\n0.406099 0.956899 0.407760 C\n0.956869 0.652042 0.417310 C\n0.599411 0.341194 0.599910 C\n0.347958 0.043131 0.582690 C\n0.043101 0.593901 0.592240 C\n0.302135 0.610553 0.999324 C\n0.605584 0.088236 0.989395 C\n0.088659 0.303633 0.996520 C\n0.389447 0.697865 0.000676 C\n0.696367 0.911341 0.003480 C\n0.911764 0.394416 0.010605 C\n0.584744 0.716766 0.303552 N\n0.283234 0.415256 0.696448 N\n0.350051 0.317224 0.279300 N\n0.682776 0.649949 0.720700 N\n0.998191 0.000145 0.254344 N\n0.999855 0.001809 0.745656 N\n0.610101 0.370469 0.267400 O\n0.377041 0.013397 0.264123 O\n0.039956 0.596660 0.280127 O\n0.629531 0.389899 0.732600 O\n0.403340 0.960044 0.719873 O\n0.986603 0.622959 0.735877 O\n0.728260 0.462275 0.441058 O\n0.507515 0.798465 0.434275 O\n0.819904 0.740894 0.428535 O\n0.537725 0.271740 0.558942 O\n0.259106 0.180096 0.571465 O\n0.201535 0.492485 0.565725 O\n0.389254 0.468049 0.000558 O\n0.463900 0.143178 0.974552 O\n0.144817 0.388715 0.996088 O\n0.531951 0.610746 0.999442 O\n0.611285 0.855183 0.003912 O\n0.856822 0.536100 0.025448 O\n0.159438 0.681050 0.995568 O\n0.673645 0.161611 0.993091 O\n0.161102 0.160955 0.987707 O\n0.318950 0.840562 0.004432 O\n0.839045 0.838898 0.012293 O\n0.838389 0.326355 0.006909 O\n0.754697 0.997702 0.499642 O\n0.002298 0.245303 0.500358 O\n0.245232 0.754768 0.500000 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Fe",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-N-O",
"density": 1.9664402395960598,
"density_atomic": 0.06867624616579449,
"volume": 698.9316201721479,
"volume_molar": 8.76888457977402,
"formula_full": "Fe3 C12 N6 O27",
"formula_reduced": "FeC4N2O9",
"formula_anonymous": "AB2C4D9",
"energy": -340.79211758,
"energy_per_atom": -7.099835782916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.47511758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.7058102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.140000Z",
"spacegroup": 5
},
{
"id": "mp-1209666",
"created_at": "2022-09-04T14:48:08.732327Z",
"structure_string": "Rb4 La2 Ta12 Br30 O6\n1.0\n4.816766 -8.342883 0.000000\n4.816766 8.342883 0.000000\n0.000000 0.000000 18.260991\nRb La Ta Br O\n4 2 12 30 6\ndirect\n0.666667 0.333333 0.546133 Rb\n0.333333 0.666667 0.453867 Rb\n0.666667 0.333333 0.953867 Rb\n0.333333 0.666667 0.046133 Rb\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.172255 0.189115 0.686354 Ta\n0.827745 0.810885 0.313646 Ta\n0.810885 0.983141 0.686354 Ta\n0.172255 0.983141 0.813646 Ta\n0.189115 0.016859 0.313646 Ta\n0.827745 0.016859 0.186354 Ta\n0.016859 0.827745 0.686354 Ta\n0.810885 0.827745 0.813646 Ta\n0.983141 0.172255 0.313646 Ta\n0.189115 0.172255 0.186354 Ta\n0.016859 0.189115 0.813646 Ta\n0.983141 0.810885 0.186354 Ta\n0.426525 0.213263 0.750000 Br\n0.573475 0.786737 0.250000 Br\n0.786737 0.213263 0.750000 Br\n0.213263 0.786737 0.250000 Br\n0.786737 0.573475 0.750000 Br\n0.213263 0.426525 0.250000 Br\n0.981154 0.203304 0.586848 Br\n0.018846 0.796696 0.413152 Br\n0.796696 0.777850 0.586848 Br\n0.981154 0.777850 0.913152 Br\n0.203304 0.222150 0.413152 Br\n0.018846 0.222150 0.086848 Br\n0.222150 0.018846 0.586848 Br\n0.796696 0.018846 0.913152 Br\n0.777850 0.981154 0.413152 Br\n0.203304 0.981154 0.086848 Br\n0.222150 0.203304 0.913152 Br\n0.777850 0.796696 0.086848 Br\n0.395988 0.469116 0.615865 Br\n0.604012 0.530884 0.384135 Br\n0.530884 0.926872 0.615865 Br\n0.395988 0.926872 0.884135 Br\n0.469116 0.073128 0.384135 Br\n0.604012 0.073128 0.115865 Br\n0.073128 0.604012 0.615865 Br\n0.530884 0.604012 0.884135 Br\n0.926872 0.395988 0.384135 Br\n0.469116 0.395988 0.115865 Br\n0.073128 0.469116 0.884135 Br\n0.926872 0.530884 0.115865 Br\n0.639030 0.819515 0.750000 O\n0.360970 0.180485 0.250000 O\n0.180485 0.819515 0.750000 O\n0.819515 0.180485 0.250000 O\n0.180485 0.360970 0.750000 O\n0.819515 0.639030 0.250000 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Rb",
"La",
"Ta",
"Br",
"O"
],
"chemical_system": "Br-La-O-Rb-Ta",
"density": 5.978608200344299,
"density_atomic": 0.03679321345028453,
"volume": 1467.6619663288043,
"volume_molar": 16.367531387648963,
"formula_full": "Rb4 La2 Ta12 Br30 O6",
"formula_reduced": "Rb2LaTa6(Br5O)3",
"formula_anonymous": "AB2C3D6E15",
"energy": -335.62905188,
"energy_per_atom": -6.2153528125925925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.48705188,
"band_gap": 1.1572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1396663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.112000Z",
"spacegroup": 163
},
{
"id": "mp-1214540",
"created_at": "2022-09-04T14:47:37.031053Z",
"structure_string": "Ba10 Yb4 Zr2 Al4 O26\n1.0\n3.008961 -5.211673 0.000000\n3.008961 5.211673 0.000000\n0.000000 0.000000 25.457623\nBa Yb Zr Al O\n10 4 2 4 26\ndirect\n0.333333 0.666667 0.541893 Ba\n0.666667 0.333333 0.458107 Ba\n0.666667 0.333333 0.041893 Ba\n0.333333 0.666667 0.958107 Ba\n0.000000 0.000000 0.137041 Ba\n0.000000 0.000000 0.862959 Ba\n0.000000 0.000000 0.637041 Ba\n0.000000 0.000000 0.362959 Ba\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.106210 Yb\n0.666667 0.333333 0.893790 Yb\n0.666667 0.333333 0.606210 Yb\n0.333333 0.666667 0.393790 Yb\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.681860 Al\n0.666667 0.333333 0.318140 Al\n0.666667 0.333333 0.181860 Al\n0.333333 0.666667 0.818140 Al\n0.505845 0.011689 0.160227 O\n0.494155 0.988311 0.839773 O\n0.988311 0.494155 0.160227 O\n0.494155 0.988311 0.660227 O\n0.011689 0.505845 0.839773 O\n0.505845 0.011689 0.339773 O\n0.505845 0.494155 0.160227 O\n0.011689 0.505845 0.660227 O\n0.494155 0.505845 0.839773 O\n0.988311 0.494155 0.339773 O\n0.494155 0.505845 0.660227 O\n0.505845 0.494155 0.339773 O\n0.162185 0.324370 0.049465 O\n0.837815 0.675630 0.950535 O\n0.675630 0.837815 0.049465 O\n0.837815 0.675630 0.549465 O\n0.324370 0.162185 0.950535 O\n0.162185 0.324370 0.450535 O\n0.162185 0.837815 0.049465 O\n0.324370 0.162185 0.549465 O\n0.837815 0.162185 0.950535 O\n0.675630 0.837815 0.450535 O\n0.837815 0.162185 0.549465 O\n0.162185 0.837815 0.450535 O\n0.333333 0.666667 0.750000 O\n0.666667 0.333333 0.250000 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ba",
"Yb",
"Zr",
"Al",
"O"
],
"chemical_system": "Al-Ba-O-Yb-Zr",
"density": 5.764579470500548,
"density_atomic": 0.0576124398710245,
"volume": 798.4386723245714,
"volume_molar": 10.45284798470888,
"formula_full": "Ba10 Yb4 Zr2 Al4 O26",
"formula_reduced": "Ba5Yb2ZrAl2O13",
"formula_anonymous": "AB2C2D5E13",
"energy": -333.35190521000004,
"energy_per_atom": -7.246780548043479,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.48990521,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9940429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.090000Z",
"spacegroup": 194
},
{
"id": "mp-680015",
"created_at": "2022-09-04T14:40:31.123172Z",
"structure_string": "Re12 Se28 Br28\n1.0\n4.936559 -8.550372 0.000000\n4.936559 8.550372 0.000000\n0.000000 0.000000 24.651279\nRe Se Br\n12 28 28\ndirect\n0.853171 0.028346 0.421307 Re\n0.636719 0.479376 0.659393 Re\n0.479376 0.636719 0.159393 Re\n0.146829 0.175175 0.921307 Re\n0.971654 0.824825 0.421307 Re\n0.157343 0.520624 0.159393 Re\n0.175175 0.146829 0.421307 Re\n0.824825 0.971654 0.921307 Re\n0.028346 0.853171 0.921307 Re\n0.520624 0.157343 0.659393 Re\n0.363281 0.842657 0.159393 Re\n0.842657 0.363281 0.659393 Re\n0.000000 0.000000 0.998480 Se\n0.457392 0.297585 0.732009 Se\n0.000000 0.000000 0.498480 Se\n0.937316 0.659179 0.646413 Se\n0.340821 0.278137 0.646413 Se\n0.666667 0.333333 0.581757 Se\n0.278137 0.340821 0.146413 Se\n0.542608 0.840193 0.232009 Se\n0.159807 0.702415 0.232009 Se\n0.208381 0.034038 0.848364 Se\n0.702415 0.159807 0.732009 Se\n0.052309 0.325321 0.433702 Se\n0.726988 0.674679 0.933702 Se\n0.062684 0.721863 0.146413 Se\n0.273012 0.947691 0.433702 Se\n0.965962 0.174343 0.848364 Se\n0.840193 0.542608 0.732009 Se\n0.333333 0.666667 0.081757 Se\n0.297585 0.457392 0.232009 Se\n0.325321 0.052309 0.933702 Se\n0.947691 0.273012 0.933702 Se\n0.034038 0.208381 0.348364 Se\n0.174343 0.965962 0.348364 Se\n0.674679 0.726988 0.433702 Se\n0.825657 0.791619 0.848364 Se\n0.791619 0.825657 0.348364 Se\n0.659179 0.937316 0.146413 Se\n0.721863 0.062684 0.646413 Se\n0.575260 0.913610 0.867387 Br\n0.913610 0.575260 0.367387 Br\n0.090130 0.420925 0.716145 Br\n0.420925 0.090130 0.216145 Br\n0.355669 0.316129 0.499987 Br\n0.352354 0.965933 0.583259 Br\n0.909870 0.330795 0.216145 Br\n0.330795 0.909870 0.716145 Br\n0.086390 0.661649 0.867387 Br\n0.000000 0.000000 0.759212 Br\n0.666667 0.333333 0.821453 Br\n0.613578 0.647646 0.583259 Br\n0.333333 0.666667 0.321453 Br\n0.000000 0.000000 0.259212 Br\n0.669205 0.579075 0.216145 Br\n0.316129 0.355669 0.999987 Br\n0.039540 0.683871 0.999987 Br\n0.579075 0.669205 0.716145 Br\n0.644331 0.960460 0.999987 Br\n0.647646 0.613578 0.083259 Br\n0.960460 0.644331 0.499987 Br\n0.386422 0.034067 0.083259 Br\n0.034067 0.386422 0.583259 Br\n0.965933 0.352354 0.083259 Br\n0.661649 0.086390 0.367387 Br\n0.338351 0.424740 0.867387 Br\n0.424740 0.338351 0.367387 Br\n0.683871 0.039540 0.499987 Br\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Re",
"Se",
"Br"
],
"chemical_system": "Br-Re-Se",
"density": 5.332375304396608,
"density_atomic": 0.03267609260412843,
"volume": 2081.03217308818,
"volume_molar": 18.42980687121427,
"formula_full": "Re12 Se28 Br28",
"formula_reduced": "Re3(SeBr)7",
"formula_anonymous": "A3B7C7",
"energy": -343.65933278,
"energy_per_atom": -5.053813717352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.49133278,
"band_gap": 1.3152,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0312736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.904000Z",
"spacegroup": 159
},
{
"id": "mp-1209712",
"created_at": "2022-09-04T14:44:18.276862Z",
"structure_string": "Pr10 Ge6 O26\n1.0\n4.964941 -8.599530 0.000000\n4.964941 8.599530 0.000000\n0.000000 0.000000 7.284462\nPr Ge O\n10 6 26\ndirect\n0.333333 0.666667 0.000651 Pr\n0.666667 0.333333 0.999349 Pr\n0.666667 0.333333 0.500651 Pr\n0.333333 0.666667 0.499349 Pr\n0.238323 0.231959 0.250000 Pr\n0.761677 0.768041 0.750000 Pr\n0.768041 0.006365 0.250000 Pr\n0.231959 0.993635 0.750000 Pr\n0.993635 0.761677 0.250000 Pr\n0.006365 0.238323 0.750000 Pr\n0.025587 0.398516 0.250000 Ge\n0.974413 0.601484 0.750000 Ge\n0.601484 0.627071 0.250000 Ge\n0.398516 0.372929 0.750000 Ge\n0.372929 0.974413 0.250000 Ge\n0.627071 0.025587 0.750000 Ge\n0.490449 0.179834 0.250000 O\n0.509551 0.820166 0.750000 O\n0.820166 0.310615 0.250000 O\n0.179834 0.689385 0.750000 O\n0.689385 0.509551 0.250000 O\n0.310615 0.490449 0.750000 O\n0.099414 0.347188 0.054505 O\n0.900586 0.652812 0.945495 O\n0.652812 0.752226 0.054505 O\n0.900586 0.652812 0.554505 O\n0.347188 0.247774 0.945495 O\n0.099414 0.347188 0.445495 O\n0.247774 0.900586 0.054505 O\n0.347188 0.247774 0.554505 O\n0.752226 0.099414 0.945495 O\n0.652812 0.752226 0.445495 O\n0.752226 0.099414 0.554505 O\n0.247774 0.900586 0.445495 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.129441 0.606810 0.250000 O\n0.870559 0.393190 0.750000 O\n0.393190 0.522632 0.250000 O\n0.606810 0.477368 0.750000 O\n0.477368 0.870559 0.250000 O\n0.522632 0.129441 0.750000 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Pr",
"Ge",
"O"
],
"chemical_system": "Ge-O-Pr",
"density": 6.0355150683235985,
"density_atomic": 0.0675200887907324,
"volume": 622.0370966953584,
"volume_molar": 8.919035605336141,
"formula_full": "Pr10 Ge6 O26",
"formula_reduced": "Pr5Ge3O13",
"formula_anonymous": "A3B5C13",
"energy": -333.37554418,
"energy_per_atom": -7.937512956666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.51354418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.661000Z",
"spacegroup": 176
},
{
"id": "mp-26218",
"created_at": "2022-09-04T14:41:18.331049Z",
"structure_string": "Cr6 P8 O28\n1.0\n8.018311 0.000000 0.000000\n0.000000 7.359004 0.000000\n0.000000 3.369466 8.794276\nCr P O\n6 8 28\ndirect\n0.000000 0.000000 0.500000 Cr\n0.367609 0.804667 0.528859 Cr\n0.632391 0.195333 0.471141 Cr\n0.500000 0.000000 0.000000 Cr\n0.132391 0.804667 0.028859 Cr\n0.867609 0.195333 0.971141 Cr\n0.791975 0.890351 0.804175 P\n0.708025 0.890351 0.304175 P\n0.291975 0.109649 0.695825 P\n0.208025 0.109649 0.195825 P\n0.038367 0.601770 0.792716 P\n0.461633 0.601770 0.292716 P\n0.538367 0.398230 0.707284 P\n0.961633 0.398230 0.207284 P\n0.294306 0.996198 0.871707 O\n0.205694 0.996198 0.371707 O\n0.794306 0.003802 0.628293 O\n0.705694 0.003802 0.128293 O\n0.920569 0.971019 0.889559 O\n0.579431 0.971019 0.389559 O\n0.420569 0.028981 0.610441 O\n0.079431 0.028981 0.110441 O\n0.621286 0.874167 0.874144 O\n0.878714 0.874167 0.374144 O\n0.121286 0.125833 0.625856 O\n0.378714 0.125833 0.125856 O\n0.852708 0.680689 0.814542 O\n0.647292 0.680689 0.314542 O\n0.352708 0.319311 0.685458 O\n0.147292 0.319311 0.185458 O\n0.152567 0.628351 0.912036 O\n0.347433 0.628351 0.412036 O\n0.652567 0.371649 0.587964 O\n0.847433 0.371649 0.087964 O\n0.098430 0.736454 0.631006 O\n0.401570 0.736454 0.131006 O\n0.598430 0.263546 0.868994 O\n0.901570 0.263546 0.368994 O\n0.507467 0.607512 0.691893 O\n0.007467 0.392488 0.808107 O\n0.992533 0.607512 0.191893 O\n0.492533 0.392488 0.308107 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.2247780732101092,
"density_atomic": 0.08093702986603424,
"volume": 518.9219331314451,
"volume_molar": 7.440526011354454,
"formula_full": "Cr6 P8 O28",
"formula_reduced": "Cr3(P2O7)2",
"formula_anonymous": "A3B4C14",
"energy": -346.75251826000004,
"energy_per_atom": -8.25601233952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.52251826,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0024837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.434000Z",
"spacegroup": 14
},
{
"id": "mp-703545",
"created_at": "2022-09-04T14:45:11.275129Z",
"structure_string": "Sb4 H24 C4 N12 Cl24\n1.0\n8.205860 0.000000 0.000000\n0.000000 11.977276 0.000000\n0.000000 3.625049 12.841175\nSb H C N Cl\n4 24 4 12 24\ndirect\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.311274 0.767715 0.146906 H\n0.811274 0.732285 0.853094 H\n0.688726 0.232285 0.853094 H\n0.188726 0.267715 0.146906 H\n0.235736 0.691158 0.267618 H\n0.735736 0.808842 0.732382 H\n0.764264 0.308842 0.732382 H\n0.264264 0.191158 0.267618 H\n0.609619 0.683102 0.401391 H\n0.109619 0.816898 0.598609 H\n0.390381 0.316898 0.598609 H\n0.890381 0.183102 0.401391 H\n0.403809 0.649407 0.414551 H\n0.903809 0.850593 0.585449 H\n0.596191 0.350593 0.585449 H\n0.096191 0.149407 0.414551 H\n0.721525 0.764929 0.232163 H\n0.221525 0.735071 0.767837 H\n0.278475 0.235071 0.767837 H\n0.778475 0.264929 0.232163 H\n0.593277 0.810822 0.127361 H\n0.093277 0.689178 0.872639 H\n0.406723 0.189178 0.872639 H\n0.906723 0.310822 0.127361 H\n0.479574 0.729495 0.265011 C\n0.979574 0.770505 0.734989 C\n0.520426 0.270505 0.734989 C\n0.020426 0.229495 0.265011 C\n0.500135 0.680524 0.367193 N\n0.000135 0.819476 0.632807 N\n0.499865 0.319476 0.632807 N\n0.999865 0.180524 0.367193 N\n0.332087 0.729045 0.223254 N\n0.832087 0.770955 0.776746 N\n0.667913 0.270955 0.776746 N\n0.167913 0.229045 0.223254 N\n0.605145 0.779762 0.205929 N\n0.105145 0.720238 0.794071 N\n0.394855 0.220238 0.794071 N\n0.894855 0.279762 0.205929 N\n0.502323 0.710323 0.964880 Cl\n0.002323 0.789677 0.035120 Cl\n0.497677 0.289677 0.035120 Cl\n0.997677 0.210323 0.964880 Cl\n0.208412 0.499683 0.027195 Cl\n0.708412 0.000317 0.972805 Cl\n0.791588 0.500317 0.972805 Cl\n0.291588 0.999683 0.027195 Cl\n0.457267 0.523129 0.817487 Cl\n0.957267 0.976871 0.182513 Cl\n0.542733 0.476871 0.182513 Cl\n0.042733 0.023129 0.817487 Cl\n0.980639 0.692737 0.379703 Cl\n0.480639 0.807263 0.620297 Cl\n0.019361 0.307263 0.620297 Cl\n0.519361 0.192737 0.379703 Cl\n0.199888 0.446689 0.389090 Cl\n0.699888 0.053311 0.610910 Cl\n0.800112 0.553311 0.610910 Cl\n0.300112 0.946689 0.389090 Cl\n0.781482 0.433158 0.410669 Cl\n0.281482 0.066842 0.589331 Cl\n0.218518 0.566842 0.589331 Cl\n0.718518 0.933158 0.410669 Cl\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 2.0764969616510633,
"density_atomic": 0.05387930530715454,
"volume": 1262.0801180034962,
"volume_molar": 11.177094295609507,
"formula_full": "Sb4 H24 C4 N12 Cl24",
"formula_reduced": "SbH6C(NCl2)3",
"formula_anonymous": "ABC3D6E6",
"energy": -334.59758482,
"energy_per_atom": -4.9205527179411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.52958482,
"band_gap": 1.5847,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.624000Z",
"spacegroup": 14
},
{
"id": "mp-707811",
"created_at": "2022-09-04T14:41:07.690961Z",
"structure_string": "Zr4 H24 N4 O4 F20\n1.0\n7.608249 0.000000 0.000000\n0.000000 6.871552 0.000000\n0.000000 4.589124 10.500277\nZr H N O F\n4 24 4 4 20\ndirect\n0.558138 0.721354 0.543725 Zr\n0.941862 0.721354 0.043725 Zr\n0.441862 0.278646 0.456275 Zr\n0.058138 0.278646 0.956275 Zr\n0.453594 0.463248 0.807106 H\n0.046406 0.463248 0.307106 H\n0.546406 0.536752 0.192894 H\n0.953594 0.536752 0.692894 H\n0.657826 0.502484 0.807644 H\n0.842174 0.502484 0.307644 H\n0.342174 0.497516 0.192356 H\n0.157826 0.497516 0.692356 H\n0.065875 0.833781 0.295174 H\n0.434125 0.833781 0.795174 H\n0.934125 0.166219 0.704826 H\n0.565875 0.166219 0.204826 H\n0.935997 0.884046 0.394041 H\n0.564003 0.884046 0.894041 H\n0.064003 0.115954 0.605959 H\n0.435997 0.115954 0.105959 H\n0.151977 0.823224 0.434442 H\n0.348023 0.823224 0.934442 H\n0.848023 0.176776 0.565558 H\n0.651977 0.176776 0.065558 H\n0.101848 0.057057 0.318447 H\n0.398152 0.057057 0.818447 H\n0.898152 0.942943 0.681553 H\n0.601848 0.942943 0.181553 H\n0.064778 0.900395 0.361352 N\n0.435222 0.900395 0.861352 N\n0.935222 0.099605 0.638648 N\n0.564778 0.099605 0.138648 N\n0.546898 0.571346 0.765327 O\n0.953102 0.571346 0.265327 O\n0.453102 0.428654 0.234673 O\n0.046898 0.428654 0.734673 O\n0.571102 0.988662 0.596695 F\n0.928898 0.988662 0.096695 F\n0.428898 0.011338 0.403305 F\n0.071102 0.011338 0.903305 F\n0.297382 0.691915 0.600677 F\n0.202618 0.691915 0.100677 F\n0.702618 0.308085 0.399323 F\n0.797382 0.308085 0.899323 F\n0.816897 0.713416 0.611256 F\n0.683103 0.713416 0.111256 F\n0.183103 0.286584 0.388744 F\n0.316897 0.286584 0.888744 F\n0.708239 0.807913 0.383667 F\n0.791761 0.807913 0.883667 F\n0.291761 0.192087 0.616333 F\n0.208239 0.192087 0.116333 F\n0.598243 0.396352 0.587729 F\n0.901757 0.396352 0.087729 F\n0.401757 0.603648 0.412271 F\n0.098243 0.603648 0.912271 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Zr",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-Zr",
"density": 2.689361297007785,
"density_atomic": 0.10201116703859395,
"volume": 548.9595073332853,
"volume_molar": 5.9034132583951715,
"formula_full": "Zr4 H24 N4 O4 F20",
"formula_reduced": "ZrH6NOF5",
"formula_anonymous": "ABCD5E6",
"energy": -328.97730271,
"energy_per_atom": -5.8745946912500004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.54530271,
"band_gap": 5.4664,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001149,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.513000Z",
"spacegroup": 14
},
{
"id": "mp-1213045",
"created_at": "2022-09-04T14:46:23.244913Z",
"structure_string": "Dy14 Ru4 C22\n1.0\n3.447552 0.000000 0.000000\n-1.723776 8.292630 0.000000\n0.000000 0.000000 19.972300\nDy Ru C\n14 4 22\ndirect\n0.897674 0.795349 0.250000 Dy\n0.102326 0.204651 0.750000 Dy\n0.278202 0.556403 0.655169 Dy\n0.721798 0.443597 0.344831 Dy\n0.721798 0.443597 0.155169 Dy\n0.278202 0.556403 0.844831 Dy\n0.338798 0.677596 0.019330 Dy\n0.661202 0.322404 0.980670 Dy\n0.661202 0.322404 0.519330 Dy\n0.338798 0.677596 0.480670 Dy\n0.522627 0.045254 0.127119 Dy\n0.477373 0.954746 0.872881 Dy\n0.477373 0.954746 0.627119 Dy\n0.522627 0.045254 0.372881 Dy\n0.081286 0.162571 0.250000 Ru\n0.918714 0.837429 0.750000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.278731 0.557463 0.250000 C\n0.721269 0.442537 0.750000 C\n0.504529 0.009057 0.250000 C\n0.495471 0.990943 0.750000 C\n0.073596 0.147193 0.579168 C\n0.926404 0.852807 0.420832 C\n0.926404 0.852807 0.079168 C\n0.073596 0.147193 0.920832 C\n0.132544 0.265088 0.622600 C\n0.867456 0.734912 0.377400 C\n0.867456 0.734912 0.122600 C\n0.132544 0.265088 0.877400 C\n0.205840 0.411680 0.063239 C\n0.794160 0.588320 0.936761 C\n0.794160 0.588320 0.563239 C\n0.205840 0.411680 0.436761 C\n0.198354 0.396708 0.250000 C\n0.801646 0.603292 0.750000 C\n0.127094 0.254187 0.083986 C\n0.872906 0.745813 0.916014 C\n0.872906 0.745813 0.583986 C\n0.127094 0.254187 0.416014 C\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Dy",
"Ru",
"C"
],
"chemical_system": "C-Dy-Ru",
"density": 8.56020597904244,
"density_atomic": 0.07005333195566366,
"volume": 570.9935399691733,
"volume_molar": 8.59650867686262,
"formula_full": "Dy14 Ru4 C22",
"formula_reduced": "Dy7Ru2C11",
"formula_anonymous": "A2B7C11",
"energy": -315.59522467,
"energy_per_atom": -7.88988061675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.59522467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.816000Z",
"spacegroup": 63
}
]
}