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=-formation_energy_per_atom&page=12101",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12099",
"results": [
{
"id": "mp-1216212",
"created_at": "2022-09-04T14:39:34.606614Z",
"structure_string": "Y4 Si8\n1.0\n0.000000 0.000000 -4.189199\n-4.499151 -7.877689 0.000000\n-3.609059 7.336374 0.000000\nY Si\n4 8\ndirect\n0.000000 0.958305 0.438303 Y\n0.000000 0.479197 0.881573 Y\n0.000000 0.520232 0.372810 Y\n0.000000 0.985972 0.962112 Y\n0.500000 0.737255 0.983946 Si\n0.500000 0.264372 0.239332 Si\n0.500000 0.001616 0.709632 Si\n0.500000 0.320125 0.997047 Si\n0.500000 0.711962 0.675962 Si\n0.500000 0.026062 0.256416 Si\n0.500000 0.328808 0.572963 Si\n0.500000 0.665995 0.242902 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Y",
"Si"
],
"chemical_system": "Si-Y",
"density": 3.7439980976245923,
"density_atomic": 0.046624013873045704,
"volume": 257.3780977475525,
"volume_molar": 12.916392776473334,
"formula_full": "Y4 Si8",
"formula_reduced": "YSi2",
"formula_anonymous": "AB2",
"energy": -72.18655505,
"energy_per_atom": -6.015546254166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.75455505,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.507000Z",
"spacegroup": 6
},
{
"id": "mp-1191966",
"created_at": "2022-09-04T14:39:34.577606Z",
"structure_string": "Er6 Re2 B14\n1.0\n1.756587 -7.838949 0.000000\n1.756587 7.838949 0.000000\n0.000000 0.000000 9.287208\nEr Re B\n6 2 14\ndirect\n0.894546 0.105454 0.440484 Er\n0.105454 0.894546 0.559516 Er\n0.894546 0.105454 0.059516 Er\n0.105454 0.894546 0.940484 Er\n0.242261 0.757739 0.250000 Er\n0.757739 0.242261 0.750000 Er\n0.052791 0.947209 0.250000 Re\n0.947209 0.052791 0.750000 Re\n0.727183 0.272817 0.466464 B\n0.272817 0.727183 0.533536 B\n0.727183 0.272817 0.033536 B\n0.272817 0.727183 0.966464 B\n0.632232 0.367768 0.150105 B\n0.367768 0.632232 0.849895 B\n0.632232 0.367768 0.349895 B\n0.367768 0.632232 0.650105 B\n0.520170 0.479830 0.095028 B\n0.479830 0.520170 0.904972 B\n0.520170 0.479830 0.404972 B\n0.479830 0.520170 0.595028 B\n0.455995 0.544005 0.250000 B\n0.544005 0.455995 0.750000 B\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Er",
"Re",
"B"
],
"chemical_system": "B-Er-Re",
"density": 9.916011773310153,
"density_atomic": 0.08601615188815474,
"volume": 255.76591741288547,
"volume_molar": 7.001174346686053,
"formula_full": "Er6 Re2 B14",
"formula_reduced": "Er3ReB7",
"formula_anonymous": "AB3C7",
"energy": -160.06312789,
"energy_per_atom": -7.275596722272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.06312789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0250553,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.480000Z",
"spacegroup": 63
},
{
"id": "mp-31493",
"created_at": "2022-09-04T14:39:34.577992Z",
"structure_string": "Rb3 Ga9\n1.0\n-3.212773 3.212773 7.600410\n3.212773 -3.212773 7.600410\n3.212773 3.212773 -7.600410\nRb Ga\n3 9\ndirect\n0.000000 0.000000 0.000000 Rb\n0.372089 0.872089 0.500000 Rb\n0.127911 0.627911 0.500000 Rb\n0.500000 0.500000 0.000000 Ga\n0.430727 0.223243 0.207484 Ga\n0.776757 0.984242 0.207484 Ga\n0.776757 0.569273 0.792516 Ga\n0.015758 0.223243 0.792516 Ga\n0.697297 0.391228 0.306068 Ga\n0.608772 0.914840 0.306068 Ga\n0.608772 0.302703 0.693932 Ga\n0.085160 0.391228 0.693932 Ga\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Rb",
"Ga"
],
"chemical_system": "Ga-Rb",
"density": 4.677354068018145,
"density_atomic": 0.03824055188177177,
"volume": 313.80300255865484,
"volume_molar": 15.74804876932383,
"formula_full": "Rb3 Ga9",
"formula_reduced": "RbGa3",
"formula_anonymous": "AB3",
"energy": -32.22014861,
"energy_per_atom": -2.685012384166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.22014861,
"band_gap": 0.1364,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.256000Z",
"spacegroup": 119
},
{
"id": "mp-1147731",
"created_at": "2022-09-04T14:39:34.578747Z",
"structure_string": "In1 Cu3 N3\n1.0\n4.336590 0.000000 0.000000\n0.000000 4.336590 0.000000\n0.000000 0.000000 4.336590\nIn Cu N\n1 3 3\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 7,
"nelements": 3,
"elements": [
"In",
"Cu",
"N"
],
"chemical_system": "Cu-In-N",
"density": 7.075040721876402,
"density_atomic": 0.08583273435846958,
"volume": 81.55396717021019,
"volume_molar": 7.016135283363209,
"formula_full": "In1 Cu3 N3",
"formula_reduced": "In(CuN)3",
"formula_anonymous": "AB3C3",
"energy": -36.00418562,
"energy_per_atom": -5.143455088571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.92118562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.711000Z",
"spacegroup": 221
},
{
"id": "mp-1211131",
"created_at": "2022-09-04T14:39:34.588887Z",
"structure_string": "Mn16 Al54 Zn6\n1.0\n7.780284 0.000000 0.000000\n-3.890142 11.952754 0.000000\n0.000000 0.000000 12.298518\nMn Al Zn\n16 54 6\ndirect\n0.640383 0.280765 0.051278 Mn\n0.359617 0.719235 0.948722 Mn\n0.359617 0.719235 0.551278 Mn\n0.640383 0.280765 0.448722 Mn\n0.458541 0.917081 0.250000 Mn\n0.541459 0.082919 0.750000 Mn\n0.085818 0.171637 0.588067 Mn\n0.914182 0.828363 0.411933 Mn\n0.914182 0.828363 0.088067 Mn\n0.085818 0.171637 0.911933 Mn\n0.445295 0.565577 0.250000 Mn\n0.554705 0.434423 0.750000 Mn\n0.120282 0.565577 0.250000 Mn\n0.879718 0.434423 0.750000 Mn\n0.082098 0.164196 0.250000 Mn\n0.917902 0.835804 0.750000 Mn\n0.361399 0.722798 0.148935 Al\n0.638601 0.277202 0.851065 Al\n0.638601 0.277202 0.648935 Al\n0.361399 0.722798 0.351065 Al\n0.317206 0.221035 0.116729 Al\n0.682794 0.778965 0.883271 Al\n0.682794 0.778965 0.616729 Al\n0.903830 0.221035 0.383271 Al\n0.317206 0.221035 0.383271 Al\n0.096170 0.778965 0.616729 Al\n0.096170 0.778965 0.883271 Al\n0.903830 0.221035 0.116729 Al\n0.541142 0.437054 0.131349 Al\n0.458858 0.562946 0.868651 Al\n0.458858 0.562946 0.631349 Al\n0.895912 0.437054 0.368651 Al\n0.541142 0.437054 0.368651 Al\n0.104088 0.562946 0.631349 Al\n0.104088 0.562946 0.868651 Al\n0.895912 0.437054 0.131349 Al\n0.539951 0.079903 0.124708 Al\n0.460049 0.920097 0.875292 Al\n0.460049 0.920097 0.624708 Al\n0.539951 0.079903 0.375292 Al\n0.635791 0.653781 0.067382 Al\n0.364209 0.346219 0.932618 Al\n0.364209 0.346219 0.567382 Al\n0.017989 0.653781 0.432618 Al\n0.635791 0.653781 0.432618 Al\n0.982011 0.346219 0.567382 Al\n0.982011 0.346219 0.932618 Al\n0.017989 0.653781 0.067382 Al\n0.260959 0.521917 0.063057 Al\n0.739041 0.478083 0.936943 Al\n0.739041 0.478083 0.563057 Al\n0.260959 0.521917 0.436943 Al\n0.690989 0.777811 0.250000 Al\n0.309011 0.222189 0.750000 Al\n0.086822 0.777811 0.250000 Al\n0.913178 0.222189 0.750000 Al\n0.187277 0.374554 0.250000 Al\n0.812723 0.625446 0.750000 Al\n0.629184 0.891522 0.064701 Al\n0.370816 0.108478 0.935299 Al\n0.370816 0.108478 0.564701 Al\n0.262339 0.891522 0.435299 Al\n0.629184 0.891522 0.435299 Al\n0.737661 0.108478 0.564701 Al\n0.737661 0.108478 0.935299 Al\n0.262339 0.891522 0.064701 Al\n0.214362 0.008521 0.250000 Al\n0.785638 0.991479 0.750000 Al\n0.794160 0.008521 0.250000 Al\n0.205840 0.991479 0.750000 Al\n0.022632 0.045264 0.084696 Zn\n0.977368 0.954736 0.915304 Zn\n0.977368 0.954736 0.584696 Zn\n0.022632 0.045264 0.415304 Zn\n0.637547 0.275093 0.250000 Zn\n0.362453 0.724907 0.750000 Zn\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Mn",
"Al",
"Zn"
],
"chemical_system": "Al-Mn-Zn",
"density": 3.9614246536777338,
"density_atomic": 0.06645036636233236,
"volume": 1143.7107748299923,
"volume_molar": 9.062614835203787,
"formula_full": "Mn16 Al54 Zn6",
"formula_reduced": "Mn8(Al9Zn)3",
"formula_anonymous": "A3B8C27",
"energy": -368.78568223,
"energy_per_atom": -4.852443187236842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.78568223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8462826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.384000Z",
"spacegroup": 63
},
{
"id": "mp-1200345",
"created_at": "2022-09-04T14:39:34.612932Z",
"structure_string": "Na4 Ce2 Si12 O33\n1.0\n7.110208 0.000000 0.000000\n0.000000 7.519293 0.000000\n0.000000 0.000000 15.316689\nNa Ce Si O\n4 2 12 33\ndirect\n0.006812 0.500000 0.238574 Na\n0.006812 0.500000 0.761426 Na\n0.871567 0.770795 0.500000 Na\n0.871567 0.229205 0.500000 Na\n0.997805 0.000000 0.252619 Ce\n0.997805 0.000000 0.747381 Ce\n0.746663 0.708853 0.099669 Si\n0.746663 0.291147 0.900331 Si\n0.746663 0.708853 0.900331 Si\n0.746663 0.291147 0.099669 Si\n0.289665 0.703715 0.399653 Si\n0.289665 0.296285 0.600347 Si\n0.289665 0.703715 0.600347 Si\n0.289665 0.296285 0.399653 Si\n0.483522 0.000000 0.158391 Si\n0.483522 0.000000 0.841609 Si\n0.593133 0.000000 0.357236 Si\n0.593133 0.000000 0.642764 Si\n0.827392 0.723653 0.000000 O\n0.827392 0.276347 0.000000 O\n0.123344 0.756914 0.332484 O\n0.123344 0.243086 0.667516 O\n0.123344 0.756914 0.667516 O\n0.123344 0.243086 0.332484 O\n0.900436 0.777180 0.170438 O\n0.900436 0.222820 0.829562 O\n0.900436 0.777180 0.829562 O\n0.900436 0.222820 0.170438 O\n0.549363 0.820420 0.106531 O\n0.549363 0.179580 0.893469 O\n0.549363 0.820420 0.893469 O\n0.549363 0.179580 0.106531 O\n0.478716 0.824649 0.390677 O\n0.478716 0.175351 0.609323 O\n0.478716 0.824649 0.609323 O\n0.478716 0.175351 0.390677 O\n0.208801 0.727807 0.500000 O\n0.208801 0.272193 0.500000 O\n0.263787 0.000000 0.182361 O\n0.263787 0.000000 0.817639 O\n0.609218 0.000000 0.250342 O\n0.609218 0.000000 0.749658 O\n0.808384 0.000000 0.389802 O\n0.808384 0.000000 0.610198 O\n0.700932 0.500000 0.122459 O\n0.700932 0.500000 0.877541 O\n0.362702 0.500000 0.385062 O\n0.362702 0.500000 0.614938 O\n0.918804 0.500000 0.383197 O\n0.918804 0.500000 0.616803 O\n0.181533 0.000000 0.000000 O\n",
"nsites": 51,
"nelements": 4,
"elements": [
"Na",
"Ce",
"Si",
"O"
],
"chemical_system": "Ce-Na-O-Si",
"density": 2.5087873144851325,
"density_atomic": 0.06227962202125545,
"volume": 818.8874361278907,
"volume_molar": 9.669520405799346,
"formula_full": "Na4 Ce2 Si12 O33",
"formula_reduced": "Na4Ce2(Si4O11)3",
"formula_anonymous": "A2B4C12D33",
"energy": -392.7258043,
"energy_per_atom": -7.700505966666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.0548043,
"band_gap": 0.0397,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.744000Z",
"spacegroup": 25
},
{
"id": "mp-1190565",
"created_at": "2022-09-04T14:39:34.628459Z",
"structure_string": "Gd1 H9 C5 N2 O8\n1.0\n3.691592 5.719618 0.000000\n-3.691592 5.719618 0.000000\n0.000000 2.039056 6.403040\nGd H C N O\n1 9 5 2 8\ndirect\n0.050070 0.949930 0.000000 Gd\n0.970230 0.029770 0.500000 H\n0.588435 0.789737 0.119861 H\n0.210263 0.411565 0.880139 H\n0.855240 0.584571 0.417340 H\n0.415429 0.144760 0.582660 H\n0.576080 0.683827 0.533298 H\n0.316173 0.423920 0.466702 H\n0.613723 0.420653 0.816852 H\n0.579347 0.386277 0.183148 H\n0.119431 0.880569 0.500000 C\n0.579823 0.894816 0.963551 C\n0.105184 0.420177 0.036449 C\n0.764436 0.415956 0.704105 C\n0.584044 0.235564 0.295895 C\n0.731937 0.574356 0.539677 N\n0.425644 0.268063 0.460323 N\n0.204737 0.805527 0.665021 O\n0.194473 0.795263 0.334979 O\n0.946242 0.271091 0.735846 O\n0.728909 0.053758 0.264154 O\n0.412733 0.938033 0.882994 O\n0.061967 0.587267 0.117006 O\n0.733085 0.962285 0.877852 O\n0.037715 0.266915 0.122148 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Gd",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Gd-H-N-O",
"density": 2.3482881074239903,
"density_atomic": 0.09245769831755024,
"volume": 270.39392559975204,
"volume_molar": 6.513401122442696,
"formula_full": "Gd1 H9 C5 N2 O8",
"formula_reduced": "GdH9C5(NO4)2",
"formula_anonymous": "AB2C5D8E9",
"energy": -178.20875755,
"energy_per_atom": -7.128350302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.99075755,
"band_gap": 3.0353,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.733000Z",
"spacegroup": 5
},
{
"id": "mp-20029",
"created_at": "2022-09-04T14:39:34.629178Z",
"structure_string": "Sr1 Cr1 O3\n1.0\n3.893204 0.000000 0.000000\n0.000000 3.893204 0.000000\n0.000000 0.000000 3.893204\nSr Cr O\n1 1 3\ndirect\n0.500001 0.500001 0.500001 Sr\n0.000000 0.000000 0.000000 Cr\n0.500001 0.000000 0.000000 O\n0.000000 0.500001 0.000000 O\n0.000000 0.000000 0.500001 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sr",
"density": 5.279509212613665,
"density_atomic": 0.08473220760108256,
"volume": 59.00943857782975,
"volume_molar": 7.1072629056853,
"formula_full": "Sr1 Cr1 O3",
"formula_reduced": "SrCrO3",
"formula_anonymous": "ABC3",
"energy": -39.048137,
"energy_per_atom": -7.809627399999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.988137,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0150808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.806000Z",
"spacegroup": 221
},
{
"id": "mp-1219679",
"created_at": "2022-09-04T14:39:34.657021Z",
"structure_string": "Pr2 Br2 Cl4\n1.0\n4.340117 0.000000 0.000000\n0.000000 7.674732 0.000000\n0.000000 3.762227 6.785666\nPr Br Cl\n2 2 4\ndirect\n0.000000 0.339381 0.329666 Pr\n0.500000 0.668977 0.657020 Pr\n0.000000 0.372614 0.913563 Br\n0.000000 0.918084 0.710888 Br\n0.000000 0.697764 0.390918 Cl\n0.500000 0.599999 0.091444 Cl\n0.500000 0.085334 0.313043 Cl\n0.500000 0.317848 0.593456 Cl\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pr",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Pr",
"density": 4.286320723729764,
"density_atomic": 0.0353942611970528,
"volume": 226.02534222881707,
"volume_molar": 17.014455327863857,
"formula_full": "Pr2 Br2 Cl4",
"formula_reduced": "PrBrCl2",
"formula_anonymous": "ABC2",
"energy": -41.05864505,
"energy_per_atom": -5.13233063125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.53464505,
"band_gap": 3.8627,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.631000Z",
"spacegroup": 6
},
{
"id": "mp-778743",
"created_at": "2022-09-04T14:39:34.608682Z",
"structure_string": "Li10 Cu2 P4 O16\n1.0\n6.154576 0.000000 0.000000\n0.000000 5.383631 0.000000\n0.000000 0.018061 9.981411\nLi Cu P O\n10 2 4 16\ndirect\n0.000000 0.152739 0.742641 Li\n0.000000 0.153269 0.247234 Li\n0.754713 0.326053 0.495188 Li\n0.748407 0.675643 0.247902 Li\n0.745700 0.671585 0.742795 Li\n0.500000 0.848844 0.997463 Li\n0.500000 0.842346 0.495711 Li\n0.254300 0.671585 0.742795 Li\n0.251593 0.675643 0.247902 Li\n0.245287 0.326053 0.495188 Li\n0.754076 0.340573 0.005195 Cu\n0.245924 0.340573 0.005195 Cu\n0.000000 0.825493 0.996693 P\n0.000000 0.823749 0.499148 P\n0.500000 0.171948 0.257680 P\n0.500000 0.169611 0.741804 P\n0.000000 0.817234 0.655121 O\n0.000000 0.098674 0.449116 O\n0.000000 0.825192 0.152339 O\n0.000000 0.094857 0.938773 O\n0.792940 0.687114 0.446306 O\n0.789810 0.697473 0.941899 O\n0.708817 0.314160 0.210905 O\n0.707109 0.310056 0.692263 O\n0.500000 0.160867 0.898269 O\n0.500000 0.896120 0.690325 O\n0.500000 0.171680 0.413179 O\n0.500000 0.902061 0.202187 O\n0.292891 0.310056 0.692263 O\n0.291183 0.314160 0.210905 O\n0.207060 0.687114 0.446306 O\n0.210190 0.697473 0.941899 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.8939981502657,
"density_atomic": 0.09675749483623006,
"volume": 330.7237341578821,
"volume_molar": 6.223952749286207,
"formula_full": "Li10 Cu2 P4 O16",
"formula_reduced": "Li5Cu(PO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -208.80716956,
"energy_per_atom": -6.52522404875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.81516956,
"band_gap": 1.7069,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.172000Z",
"spacegroup": 6
},
{
"id": "mp-1183336",
"created_at": "2022-09-04T14:39:34.609679Z",
"structure_string": "Ba3 Tm1\n1.0\n-2.923407 2.923407 5.990019\n2.923407 -2.923407 5.990019\n2.923407 2.923407 -5.990019\nBa Tm\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Tm\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Tm"
],
"chemical_system": "Ba-Tm",
"density": 4.710804582039163,
"density_atomic": 0.019534092278765826,
"volume": 204.77020088351514,
"volume_molar": 30.82887432935011,
"formula_full": "Ba3 Tm1",
"formula_reduced": "Ba3Tm",
"formula_anonymous": "AB3",
"energy": -9.21088454,
"energy_per_atom": -2.302721135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.21088454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.473000Z",
"spacegroup": 139
},
{
"id": "mp-13775",
"created_at": "2022-09-04T14:39:34.615017Z",
"structure_string": "Gd8 Si8 O28\n1.0\n5.127415 0.000000 0.000000\n0.000000 8.341107 0.000000\n0.000000 0.000000 14.003900\nGd Si O\n8 8 28\ndirect\n0.841857 0.007946 0.125750 Gd\n0.158143 0.507946 0.874250 Gd\n0.658143 0.007946 0.625750 Gd\n0.341857 0.507946 0.374250 Gd\n0.841857 0.492054 0.125750 Gd\n0.158143 0.992054 0.874250 Gd\n0.658143 0.492054 0.625750 Gd\n0.341857 0.992054 0.374250 Gd\n0.124944 0.750000 0.538681 Si\n0.875056 0.250000 0.461319 Si\n0.375056 0.750000 0.038681 Si\n0.624944 0.250000 0.961319 Si\n0.878739 0.750000 0.319995 Si\n0.121261 0.250000 0.680005 Si\n0.621261 0.750000 0.819995 Si\n0.378739 0.250000 0.180005 Si\n0.851825 0.750000 0.598332 O\n0.148175 0.250000 0.401668 O\n0.648175 0.750000 0.098332 O\n0.351825 0.250000 0.901668 O\n0.291869 0.915952 0.546594 O\n0.708131 0.415952 0.453406 O\n0.208131 0.915952 0.046594 O\n0.791869 0.415952 0.953406 O\n0.291869 0.584048 0.546594 O\n0.708131 0.084048 0.453406 O\n0.208131 0.584048 0.046594 O\n0.791869 0.084048 0.953406 O\n0.061881 0.750000 0.419829 O\n0.938119 0.250000 0.580171 O\n0.438119 0.750000 0.919829 O\n0.561881 0.250000 0.080171 O\n0.485490 0.087660 0.231752 O\n0.514510 0.587660 0.768248 O\n0.014510 0.087660 0.731752 O\n0.985490 0.587660 0.268248 O\n0.485490 0.412340 0.231752 O\n0.514510 0.912340 0.768248 O\n0.014510 0.412340 0.731752 O\n0.985490 0.912340 0.268248 O\n0.069860 0.250000 0.154499 O\n0.930140 0.750000 0.845501 O\n0.430140 0.250000 0.654499 O\n0.569860 0.750000 0.345501 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Gd",
"Si",
"O"
],
"chemical_system": "Gd-O-Si",
"density": 5.352853445560644,
"density_atomic": 0.07346517436200886,
"volume": 598.9232365145488,
"volume_molar": 8.197272806194055,
"formula_full": "Gd8 Si8 O28",
"formula_reduced": "Gd2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -454.2622445399999,
"energy_per_atom": -10.324141921363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.0262445400001,
"band_gap": 3.2104,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9948398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.202000Z",
"spacegroup": 62
}
]
}