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=94",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=92",
"results": [
{
"id": "mp-570677",
"created_at": "2022-09-04T14:46:23.669266Z",
"structure_string": "Ba5 Al5 Sn1\n1.0\n3.051246 -5.284913 0.000000\n3.051246 5.284913 0.000000\n0.000000 0.000000 11.191879\nBa Al Sn\n5 5 1\ndirect\n0.666667 0.333333 0.800549 Ba\n0.666667 0.333333 0.199451 Ba\n0.000000 0.000000 0.671854 Ba\n0.000000 0.000000 0.328146 Ba\n0.333333 0.666667 0.000000 Ba\n0.976465 0.488232 0.500000 Al\n0.333333 0.666667 0.677051 Al\n0.511768 0.488232 0.500000 Al\n0.511768 0.023535 0.500000 Al\n0.333333 0.666667 0.322949 Al\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Sn"
],
"chemical_system": "Al-Ba-Sn",
"density": 4.325592625294227,
"density_atomic": 0.030475063404935176,
"volume": 360.95084869351393,
"volume_molar": 19.76088016612548,
"formula_full": "Ba5 Al5 Sn1",
"formula_reduced": "Ba5Al5Sn",
"formula_anonymous": "AB5C5",
"energy": -36.14829595,
"energy_per_atom": -3.2862087227272725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.14829595,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004412,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.585000Z",
"spacegroup": 187
},
{
"id": "mp-1106381",
"created_at": "2022-09-04T14:46:22.699488Z",
"structure_string": "Na8 As8\n1.0\n5.960362 0.000000 0.000000\n0.000000 6.302723 0.000000\n0.000000 5.266237 10.414524\nNa As\n8 8\ndirect\n0.390433 0.781096 0.329991 Na\n0.890433 0.218904 0.170009 Na\n0.609567 0.218904 0.670009 Na\n0.109567 0.781096 0.829991 Na\n0.663374 0.765249 0.032405 Na\n0.163374 0.234751 0.467595 Na\n0.336626 0.234751 0.967595 Na\n0.836626 0.765249 0.532405 Na\n0.893998 0.679634 0.289288 As\n0.393998 0.320366 0.210712 As\n0.106002 0.320366 0.710712 As\n0.606002 0.679634 0.789288 As\n0.160852 0.687032 0.119349 As\n0.660852 0.312968 0.380651 As\n0.839148 0.312968 0.880651 As\n0.339148 0.687032 0.619349 As\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Na",
"As"
],
"chemical_system": "As-Na",
"density": 3.324542778815813,
"density_atomic": 0.0408958933590948,
"volume": 391.2373269244594,
"volume_molar": 14.725539083157702,
"formula_full": "Na8 As8",
"formula_reduced": "NaAs",
"formula_anonymous": "AB",
"energy": -54.04072242,
"energy_per_atom": -3.37754515125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.04072242,
"band_gap": 0.5907,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.48e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.060000Z",
"spacegroup": 14
},
{
"id": "mp-20742",
"created_at": "2022-09-04T14:46:23.672533Z",
"structure_string": "Eu4 P4 Se12\n1.0\n7.821086 0.000000 0.000000\n0.000000 7.036015 0.000000\n0.000000 6.708539 9.763784\nEu P Se\n4 4 12\ndirect\n0.887009 0.713952 0.749076 Eu\n0.387009 0.286048 0.750924 Eu\n0.112991 0.286048 0.250924 Eu\n0.612991 0.713952 0.249076 Eu\n0.894217 0.374060 0.564236 P\n0.394217 0.625940 0.935764 P\n0.105783 0.625940 0.435764 P\n0.605783 0.374060 0.064236 P\n0.492558 0.121812 0.267724 Se\n0.992558 0.878188 0.232276 Se\n0.507442 0.878188 0.732276 Se\n0.007442 0.121812 0.767724 Se\n0.699418 0.222879 0.954279 Se\n0.199418 0.777121 0.545721 Se\n0.300582 0.777121 0.045721 Se\n0.800582 0.222879 0.454279 Se\n0.806307 0.602680 0.057757 Se\n0.306307 0.397320 0.442243 Se\n0.193693 0.397320 0.942243 Se\n0.693693 0.602680 0.557757 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Eu",
"P",
"Se"
],
"chemical_system": "Eu-P-Se",
"density": 5.189887176123147,
"density_atomic": 0.037223569299496786,
"volume": 537.2939880934624,
"volume_molar": 16.178300129002974,
"formula_full": "Eu4 P4 Se12",
"formula_reduced": "EuPSe3",
"formula_anonymous": "ABC3",
"energy": -128.89836001,
"energy_per_atom": -6.4449180005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.23436001000002,
"band_gap": 0.1699999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0019923,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.511000Z",
"spacegroup": 14
},
{
"id": "mp-1194601",
"created_at": "2022-09-04T14:46:23.176905Z",
"structure_string": "Cs8 Cd4 Ge12 S32\n1.0\n7.569616 0.000000 0.000000\n0.000000 12.974011 0.000000\n0.000000 0.000000 17.330726\nCs Cd Ge S\n8 4 12 32\ndirect\n0.747634 0.367203 0.554597 Cs\n0.752366 0.632797 0.054597 Cs\n0.247634 0.132797 0.445403 Cs\n0.252366 0.867203 0.945403 Cs\n0.230716 0.194709 0.848210 Cs\n0.269284 0.805291 0.348210 Cs\n0.730716 0.305291 0.151790 Cs\n0.769284 0.694709 0.651790 Cs\n0.527570 0.501432 0.848226 Cd\n0.972430 0.498568 0.348226 Cd\n0.027570 0.998568 0.151774 Cd\n0.472430 0.001432 0.651774 Cd\n0.469307 0.470656 0.346133 Ge\n0.030693 0.529344 0.846133 Ge\n0.969307 0.029344 0.653867 Ge\n0.530693 0.970656 0.153867 Ge\n0.261279 0.446317 0.017505 Ge\n0.238721 0.553683 0.517505 Ge\n0.761279 0.053683 0.982495 Ge\n0.738721 0.946317 0.482495 Ge\n0.268501 0.452858 0.677132 Ge\n0.231499 0.547142 0.177132 Ge\n0.768501 0.047142 0.322868 Ge\n0.731499 0.952858 0.822868 Ge\n0.501051 0.383956 0.729762 S\n0.998949 0.616044 0.229762 S\n0.001051 0.116044 0.270238 S\n0.498949 0.883956 0.770238 S\n0.987854 0.923547 0.760428 S\n0.512146 0.076453 0.260428 S\n0.487854 0.576453 0.239572 S\n0.012146 0.423547 0.739572 S\n0.734452 0.126963 0.656047 S\n0.765548 0.873037 0.156047 S\n0.234452 0.373037 0.343953 S\n0.265548 0.626963 0.843953 S\n0.209748 0.125305 0.650155 S\n0.290252 0.874695 0.150155 S\n0.709748 0.374695 0.349845 S\n0.790252 0.625305 0.849845 S\n0.006668 0.113387 0.030809 S\n0.493332 0.886613 0.530809 S\n0.506668 0.386613 0.969191 S\n0.993332 0.613387 0.469191 S\n0.984229 0.914849 0.552242 S\n0.515771 0.085151 0.052242 S\n0.484229 0.585151 0.447758 S\n0.015771 0.414849 0.947758 S\n0.231915 0.384907 0.556595 S\n0.268085 0.615093 0.056595 S\n0.731915 0.115093 0.443405 S\n0.768085 0.884907 0.943405 S\n0.213615 0.379029 0.136744 S\n0.286385 0.620971 0.636744 S\n0.713615 0.120971 0.863256 S\n0.786385 0.879029 0.363256 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Cs",
"Cd",
"Ge",
"S"
],
"chemical_system": "Cd-Cs-Ge-S",
"density": 3.3275231203324966,
"density_atomic": 0.03290206533513756,
"volume": 1702.0208132708053,
"volume_molar": 18.303230203511546,
"formula_full": "Cs8 Cd4 Ge12 S32",
"formula_reduced": "Cs2CdGe3S8",
"formula_anonymous": "AB2C3D8",
"energy": -252.37448944,
"energy_per_atom": -4.506687311428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.27848944,
"band_gap": 2.3475,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008334,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.556000Z",
"spacegroup": 19
},
{
"id": "mp-570008",
"created_at": "2022-09-04T14:46:22.537210Z",
"structure_string": "Sr3 Bi1 N1\n1.0\n5.261157 0.000000 0.000000\n0.000000 5.261157 0.000000\n0.000000 0.000000 5.261157\nSr Bi N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Bi",
"N"
],
"chemical_system": "Bi-N-Sr",
"density": 5.539938282193666,
"density_atomic": 0.034334143549083804,
"volume": 145.62763136503003,
"volume_molar": 17.53980189251204,
"formula_full": "Sr3 Bi1 N1",
"formula_reduced": "Sr3BiN",
"formula_anonymous": "ABC3",
"energy": -21.96282341,
"energy_per_atom": -4.392564682,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.60182341,
"band_gap": 0.2568999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.462000Z",
"spacegroup": 221
},
{
"id": "mp-556210",
"created_at": "2022-09-04T14:46:23.656892Z",
"structure_string": "Bi16 C8 O40\n1.0\n5.535521 0.000000 0.000000\n0.000000 5.555406 0.000000\n0.000000 0.000000 28.026017\nBi C O\n16 8 40\ndirect\n0.984015 0.489432 0.454356 Bi\n0.496135 0.538935 0.204796 Bi\n0.973041 0.497460 0.954820 Bi\n0.498056 0.982267 0.795159 Bi\n0.998056 0.017733 0.204841 Bi\n0.496135 0.038935 0.295204 Bi\n0.484015 0.510568 0.545644 Bi\n0.484015 0.010568 0.954356 Bi\n0.973041 0.997460 0.545180 Bi\n0.984015 0.989432 0.045644 Bi\n0.473041 0.002540 0.454820 Bi\n0.996135 0.961065 0.704796 Bi\n0.996135 0.461065 0.795204 Bi\n0.473041 0.502540 0.045180 Bi\n0.498056 0.482267 0.704841 Bi\n0.998056 0.517733 0.295159 Bi\n0.490350 0.992025 0.625252 C\n0.980497 0.009638 0.874150 C\n0.480497 0.990362 0.125850 C\n0.480497 0.490362 0.374150 C\n0.990350 0.007975 0.374748 C\n0.490350 0.492025 0.874748 C\n0.980497 0.509638 0.625850 C\n0.990350 0.507975 0.125252 C\n0.549637 0.941839 0.581116 O\n0.823669 0.352703 0.133661 O\n0.325341 0.638380 0.391864 O\n0.323669 0.647297 0.866339 O\n0.823669 0.852703 0.366339 O\n0.757265 0.268432 0.250057 O\n0.549637 0.441839 0.918884 O\n0.739941 0.740932 0.500073 O\n0.612993 0.353409 0.401063 O\n0.249501 0.277233 0.248442 O\n0.323669 0.147297 0.633661 O\n0.049637 0.058161 0.418884 O\n0.249501 0.777233 0.251558 O\n0.825341 0.361620 0.608136 O\n0.003462 0.025028 0.827676 O\n0.239941 0.259068 0.499927 O\n0.257265 0.731568 0.749943 O\n0.749501 0.222767 0.748442 O\n0.112993 0.646591 0.598937 O\n0.239941 0.759068 0.000073 O\n0.612993 0.853409 0.098937 O\n0.757265 0.768432 0.249943 O\n0.737147 0.247050 0.499982 O\n0.825341 0.861620 0.891864 O\n0.112993 0.146591 0.901063 O\n0.003462 0.525028 0.672324 O\n0.503462 0.974972 0.172324 O\n0.049637 0.558161 0.081116 O\n0.237147 0.252950 0.999982 O\n0.237147 0.752950 0.500018 O\n0.257265 0.231568 0.750057 O\n0.503462 0.474972 0.327676 O\n0.749501 0.722767 0.751558 O\n0.598951 0.882141 0.660426 O\n0.737147 0.747050 0.000018 O\n0.598951 0.382141 0.839574 O\n0.098951 0.117859 0.339574 O\n0.098951 0.617859 0.160426 O\n0.739941 0.240932 0.999927 O\n0.325341 0.138380 0.108136 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Bi",
"C",
"O"
],
"chemical_system": "Bi-C-O",
"density": 7.860438033099017,
"density_atomic": 0.07425817757283183,
"volume": 861.8579406588494,
"volume_molar": 8.109734115267685,
"formula_full": "Bi16 C8 O40",
"formula_reduced": "Bi2CO5",
"formula_anonymous": "AB2C5",
"energy": -448.19771658,
"energy_per_atom": -7.0030893215625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -420.71771658,
"band_gap": 2.2747,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002679,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.258000Z",
"spacegroup": 33
},
{
"id": "mp-1193200",
"created_at": "2022-09-04T14:46:23.726149Z",
"structure_string": "Zr6 Al7 Cu16\n1.0\n0.000000 5.995385 5.995385\n5.995385 0.000000 5.995385\n5.995385 5.995385 0.000000\nZr Al Cu\n6 7 16\ndirect\n0.705268 0.705268 0.294732 Zr\n0.294732 0.705268 0.294732 Zr\n0.705268 0.294732 0.294732 Zr\n0.294732 0.294732 0.705268 Zr\n0.705268 0.294732 0.705268 Zr\n0.294732 0.705268 0.705268 Zr\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.880684 0.880684 0.357949 Cu\n0.880684 0.357949 0.880684 Cu\n0.357949 0.880684 0.880684 Cu\n0.880684 0.880684 0.880684 Cu\n0.119316 0.119316 0.642051 Cu\n0.119316 0.642051 0.119316 Cu\n0.642051 0.119316 0.119316 Cu\n0.119316 0.119316 0.119316 Cu\n0.671011 0.671011 0.986967 Cu\n0.671011 0.986967 0.671011 Cu\n0.986967 0.671011 0.671011 Cu\n0.671011 0.671011 0.671011 Cu\n0.328989 0.328989 0.013033 Cu\n0.328989 0.013033 0.328989 Cu\n0.013033 0.328989 0.328989 Cu\n0.328989 0.328989 0.328989 Cu\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Zr",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Zr",
"density": 6.753635075008472,
"density_atomic": 0.0672847698461538,
"volume": 431.0039265395173,
"volume_molar": 8.950228668047147,
"formula_full": "Zr6 Al7 Cu16",
"formula_reduced": "Zr6Al7Cu16",
"formula_anonymous": "A6B7C16",
"energy": -153.34072046,
"energy_per_atom": -5.287611050344828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.34072046,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028458,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.865000Z",
"spacegroup": 225
},
{
"id": "mp-540841",
"created_at": "2022-09-04T14:46:23.779006Z",
"structure_string": "U6 Ni3 O18\n1.0\n4.575457 -7.924923 0.000000\n4.575457 7.924923 0.000000\n0.000000 0.000000 5.028734\nU Ni O\n6 3 18\ndirect\n0.646615 0.000000 0.000000 U\n0.000000 0.646615 0.000000 U\n0.353385 0.353385 0.000000 U\n0.312548 0.000000 0.500000 U\n0.000000 0.312548 0.500000 U\n0.687452 0.687452 0.500000 U\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.504573 Ni\n0.666667 0.333333 0.495427 Ni\n0.100219 0.877520 0.776679 O\n0.122480 0.222699 0.776679 O\n0.777301 0.899781 0.776679 O\n0.222699 0.122480 0.223321 O\n0.899781 0.777301 0.223321 O\n0.877520 0.100219 0.223321 O\n0.454870 0.566672 0.735154 O\n0.433328 0.888198 0.735154 O\n0.111802 0.545130 0.735154 O\n0.888198 0.433328 0.264846 O\n0.545130 0.111802 0.264846 O\n0.566672 0.454870 0.264846 O\n0.220058 0.775041 0.273969 O\n0.224959 0.445017 0.273969 O\n0.554983 0.779942 0.273969 O\n0.445017 0.224959 0.726031 O\n0.779942 0.554983 0.726031 O\n0.775041 0.220058 0.726031 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"U",
"Ni",
"O"
],
"chemical_system": "Ni-O-U",
"density": 8.61604153268079,
"density_atomic": 0.07403644809562152,
"volume": 364.68524212734036,
"volume_molar": 8.13402170809454,
"formula_full": "U6 Ni3 O18",
"formula_reduced": "U2NiO6",
"formula_anonymous": "AB2C6",
"energy": -259.85765235,
"energy_per_atom": -9.624357494444446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.86865235,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9928865,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.538000Z",
"spacegroup": 150
},
{
"id": "mp-21535",
"created_at": "2022-09-04T14:46:22.930193Z",
"structure_string": "Mn8 Be6 Ge6 Se2 O24\n1.0\n8.615850 0.000000 0.000000\n0.000000 8.615850 0.000000\n0.000000 0.000000 8.615850\nMn Be Ge Se O\n8 6 6 2 24\ndirect\n0.673921 0.673921 0.673921 Mn\n0.826079 0.173921 0.826079 Mn\n0.173921 0.826079 0.826079 Mn\n0.826079 0.826079 0.173921 Mn\n0.673921 0.326079 0.326079 Mn\n0.326079 0.326079 0.673921 Mn\n0.173921 0.173921 0.173921 Mn\n0.326079 0.673921 0.326079 Mn\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.250000 0.000000 0.500000 Ge\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.000000 0.500000 0.250000 Ge\n0.000000 0.500000 0.750000 Ge\n0.750000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.136060 0.852824 0.587599 O\n0.636060 0.087599 0.352824 O\n0.912401 0.647176 0.636060 O\n0.087599 0.647176 0.363940 O\n0.647176 0.636060 0.912401 O\n0.352824 0.363940 0.912401 O\n0.863940 0.852824 0.412401 O\n0.863940 0.147176 0.587599 O\n0.636060 0.912401 0.647176 O\n0.147176 0.587599 0.863940 O\n0.587599 0.136060 0.852824 O\n0.587599 0.863940 0.147176 O\n0.852824 0.412401 0.863940 O\n0.412401 0.863940 0.852824 O\n0.136060 0.147176 0.412401 O\n0.363940 0.912401 0.352824 O\n0.363940 0.087599 0.647176 O\n0.852824 0.587599 0.136060 O\n0.912401 0.352824 0.363940 O\n0.647176 0.363940 0.087599 O\n0.352824 0.636060 0.087599 O\n0.412401 0.136060 0.147176 O\n0.147176 0.412401 0.136060 O\n0.087599 0.352824 0.636060 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Mn",
"Be",
"Ge",
"Se",
"O"
],
"chemical_system": "Be-Ge-Mn-O-Se",
"density": 3.819994597041485,
"density_atomic": 0.07192227951265501,
"volume": 639.5792835223766,
"volume_molar": 8.37312276641674,
"formula_full": "Mn8 Be6 Ge6 Se2 O24",
"formula_reduced": "Mn4Be3Ge3SeO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -354.81994218,
"energy_per_atom": -7.713477003913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.04394218,
"band_gap": 2.5408,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.223000Z",
"spacegroup": 218
},
{
"id": "mp-1186",
"created_at": "2022-09-04T14:46:22.545595Z",
"structure_string": "Zr1 S2\n1.0\n1.845460 -3.196430 0.000000\n1.845460 3.196430 0.000000\n0.000000 0.000000 6.611133\nZr S\n1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.779608 S\n0.333333 0.666667 0.220392 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 3.307469232923464,
"density_atomic": 0.03846321038451069,
"volume": 77.99660948759788,
"volume_molar": 15.65688537123553,
"formula_full": "Zr1 S2",
"formula_reduced": "ZrS2",
"formula_anonymous": "AB2",
"energy": -22.367417,
"energy_per_atom": -7.4558056666666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.361417,
"band_gap": 1.0418,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.584000Z",
"spacegroup": 164
},
{
"id": "mp-1194558",
"created_at": "2022-09-04T14:46:23.893441Z",
"structure_string": "Gd6 Fe23\n1.0\n0.000000 5.892912 5.892912\n5.892912 0.000000 5.892912\n5.892912 5.892912 0.000000\nGd Fe\n6 23\ndirect\n0.709031 0.709031 0.290969 Gd\n0.290969 0.709031 0.290969 Gd\n0.709031 0.290969 0.290969 Gd\n0.290969 0.290969 0.709031 Gd\n0.709031 0.290969 0.709031 Gd\n0.290969 0.709031 0.709031 Gd\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.877379 0.877379 0.367864 Fe\n0.877379 0.367864 0.877379 Fe\n0.367864 0.877379 0.877379 Fe\n0.877379 0.877379 0.877379 Fe\n0.122621 0.122621 0.632136 Fe\n0.122621 0.632136 0.122621 Fe\n0.632136 0.122621 0.122621 Fe\n0.122621 0.122621 0.122621 Fe\n0.680371 0.680371 0.958888 Fe\n0.680371 0.958888 0.680371 Fe\n0.958888 0.680371 0.680371 Fe\n0.680371 0.680371 0.680371 Fe\n0.319629 0.319629 0.041112 Fe\n0.319629 0.041112 0.319629 Fe\n0.041112 0.319629 0.319629 Fe\n0.319629 0.319629 0.319629 Fe\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Gd",
"Fe"
],
"chemical_system": "Fe-Gd",
"density": 9.039236529745466,
"density_atomic": 0.07085624527431518,
"volume": 409.27937809473895,
"volume_molar": 8.499096638109583,
"formula_full": "Gd6 Fe23",
"formula_reduced": "Gd6Fe23",
"formula_anonymous": "A6B23",
"energy": -243.228534,
"energy_per_atom": -8.387190827586206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.228534,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.2968849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.880000Z",
"spacegroup": 225
},
{
"id": "mp-1063174",
"created_at": "2022-09-04T14:46:23.901366Z",
"structure_string": "Gd1 Au2\n1.0\n-1.898085 1.898085 4.560455\n1.898085 -1.898085 4.560455\n1.898085 1.898085 -4.560455\nGd Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.664736 0.664736 0.000000 Au\n0.335264 0.335264 0.000000 Au\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Gd",
"Au"
],
"chemical_system": "Au-Gd",
"density": 13.92661405454632,
"density_atomic": 0.0456480021213867,
"volume": 65.72029137271836,
"volume_molar": 13.192561514490787,
"formula_full": "Gd1 Au2",
"formula_reduced": "GdAu2",
"formula_anonymous": "AB2",
"energy": -23.08333149,
"energy_per_atom": -7.69444383,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.08333149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0714239,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.876000Z",
"spacegroup": 139
}
]
}