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_magnetic&page=41",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=39",
"results": [
{
"id": "mp-2454",
"created_at": "2022-09-04T14:46:25.219365Z",
"structure_string": "Ti4 Fe8\n1.0\n2.391546 -4.142278 0.000000\n2.391546 4.142278 0.000000\n0.000000 0.000000 7.770169\nTi Fe\n4 8\ndirect\n0.333333 0.666667 0.437615 Ti\n0.666667 0.333333 0.937615 Ti\n0.666667 0.333333 0.562385 Ti\n0.333333 0.666667 0.062385 Ti\n0.661196 0.830598 0.750000 Fe\n0.338804 0.169402 0.250000 Fe\n0.830598 0.169402 0.250000 Fe\n0.169402 0.338804 0.750000 Fe\n0.169402 0.830598 0.750000 Fe\n0.830598 0.661196 0.250000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ti",
"Fe"
],
"chemical_system": "Fe-Ti",
"density": 6.884089524734768,
"density_atomic": 0.07794761020209877,
"volume": 153.94955623253855,
"volume_molar": 7.725882479765687,
"formula_full": "Ti4 Fe8",
"formula_reduced": "TiFe2",
"formula_anonymous": "AB2",
"energy": -102.74275738,
"energy_per_atom": -8.561896448333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.74275738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.5222568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.827000Z",
"spacegroup": 194
},
{
"id": "mp-1214280",
"created_at": "2022-09-04T14:46:25.200229Z",
"structure_string": "Bi2 Pt2 O28\n1.0\n0.000000 5.773606 5.773606\n5.773606 0.000000 5.773606\n5.773606 5.773606 0.000000\nBi Pt O\n2 2 28\ndirect\n0.500000 0.500000 0.500000 Bi\n0.750000 0.750000 0.750000 Bi\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Pt\n0.845759 0.450363 0.450363 O\n0.450363 0.845759 0.253515 O\n0.450363 0.253515 0.845759 O\n0.450363 0.845759 0.450363 O\n0.404241 0.799637 0.996485 O\n0.404241 0.799637 0.799637 O\n0.253515 0.450363 0.450363 O\n0.253515 0.450363 0.845759 O\n0.799637 0.404241 0.799637 O\n0.799637 0.404241 0.996485 O\n0.845759 0.450363 0.253515 O\n0.799637 0.996485 0.799637 O\n0.799637 0.996485 0.404241 O\n0.450363 0.253515 0.450363 O\n0.996485 0.799637 0.404241 O\n0.996485 0.799637 0.799637 O\n0.450363 0.450363 0.845759 O\n0.253515 0.845759 0.450363 O\n0.450363 0.450363 0.253515 O\n0.845759 0.253515 0.450363 O\n0.996485 0.404241 0.799637 O\n0.799637 0.799637 0.404241 O\n0.404241 0.996485 0.799637 O\n0.799637 0.799637 0.996485 O\n0.125000 0.125000 0.125000 O\n0.125000 0.125000 0.625000 O\n0.125000 0.625000 0.125000 O\n0.625000 0.125000 0.125000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Bi",
"Pt",
"O"
],
"chemical_system": "Bi-O-Pt",
"density": 5.418836351304362,
"density_atomic": 0.08313397601293374,
"volume": 384.92084145020965,
"volume_molar": 7.243898402096266,
"formula_full": "Bi2 Pt2 O28",
"formula_reduced": "BiPtO14",
"formula_anonymous": "ABC14",
"energy": -132.3417399,
"energy_per_atom": -4.135679371875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.3217399,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8493814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.507000Z",
"spacegroup": 227
},
{
"id": "mp-768720",
"created_at": "2022-09-04T14:46:24.067963Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n8.250974 0.000000 0.000000\n-2.073411 7.997953 0.000000\n-2.753939 -3.297080 8.372017\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.689454 0.947732 0.904190 Li\n0.183584 0.437670 0.896200 Li\n0.464702 0.509595 0.719230 Li\n0.745224 0.233956 0.730736 Li\n0.973870 0.988392 0.733265 Li\n0.535298 0.490405 0.280770 Li\n0.026130 0.011608 0.266735 Li\n0.254776 0.766044 0.269264 Li\n0.816416 0.562330 0.103800 Li\n0.310546 0.052268 0.095810 Li\n0.819409 0.568104 0.667971 Fe\n0.308189 0.053770 0.668603 Fe\n0.691811 0.946230 0.331397 Fe\n0.180591 0.431896 0.332029 Fe\n0.058015 0.295807 0.586288 P\n0.555709 0.805705 0.580978 P\n0.444291 0.194295 0.419022 P\n0.941985 0.704193 0.413712 P\n0.501706 0.265977 0.955861 C\n0.005856 0.763711 0.969007 C\n0.498294 0.734023 0.044139 C\n0.994144 0.236289 0.030993 C\n0.877186 0.614416 0.932988 O\n0.368133 0.118567 0.923882 O\n0.406262 0.615957 0.906235 O\n0.532703 0.282614 0.829315 O\n0.883546 0.139171 0.883377 O\n0.027494 0.815407 0.854411 O\n0.641648 0.716114 0.691997 O\n0.484279 0.928835 0.683361 O\n0.968500 0.394279 0.686165 O\n0.150084 0.204955 0.697807 O\n0.590722 0.330525 0.580241 O\n0.706157 0.932668 0.547372 O\n0.204958 0.422086 0.556356 O\n0.080662 0.846890 0.578625 O\n0.409278 0.669475 0.419759 O\n0.293843 0.067332 0.452628 O\n0.795042 0.577914 0.443644 O\n0.919338 0.153110 0.421375 O\n0.358352 0.283886 0.308003 O\n0.515721 0.071165 0.316639 O\n0.031500 0.605721 0.313835 O\n0.849916 0.795045 0.302193 O\n0.467297 0.717386 0.170685 O\n0.593738 0.384043 0.093765 O\n0.972506 0.184593 0.145589 O\n0.116454 0.860829 0.116623 O\n0.122814 0.385584 0.067012 O\n0.631867 0.881433 0.076118 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.74326799794816,
"density_atomic": 0.09050151232395452,
"volume": 552.476955534429,
"volume_molar": 6.654187985769185,
"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -365.74257004,
"energy_per_atom": -7.314851400799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.48257004,
"band_gap": 1.5793,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.471000Z",
"spacegroup": 2
},
{
"id": "mp-1226384",
"created_at": "2022-09-04T14:46:28.709265Z",
"structure_string": "Gd2 Cu6 S6\n1.0\n6.736309 -3.385066 0.000000\n6.736309 3.385066 0.000000\n5.035278 0.000000 5.610928\nGd Cu S\n2 6 6\ndirect\n0.666626 0.666626 0.666626 Gd\n0.333374 0.333374 0.333374 Gd\n0.789446 0.458127 0.123698 Cu\n0.458127 0.123698 0.789446 Cu\n0.123698 0.789446 0.458127 Cu\n0.876302 0.210554 0.541873 Cu\n0.541873 0.876302 0.210554 Cu\n0.210554 0.541873 0.876302 Cu\n0.248105 0.916172 0.583163 S\n0.583163 0.248105 0.916172 S\n0.916172 0.583163 0.248105 S\n0.083828 0.416837 0.751895 S\n0.416837 0.751895 0.083828 S\n0.751895 0.083828 0.416837 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Gd",
"Cu",
"S"
],
"chemical_system": "Cu-Gd-S",
"density": 5.763541289229602,
"density_atomic": 0.0547109433422694,
"volume": 255.89030538948268,
"volume_molar": 11.007195986963225,
"formula_full": "Gd2 Cu6 S6",
"formula_reduced": "Gd(CuS)3",
"formula_anonymous": "AB3C3",
"energy": -92.62560107,
"energy_per_atom": -6.6161143621428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.60760107,
"band_gap": 0.9673000000000008,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8782828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.040000Z",
"spacegroup": 148
},
{
"id": "mp-1354389",
"created_at": "2022-09-04T14:46:27.147078Z",
"structure_string": "Ba4 Ca2 Co4 Cu2 F28\n1.0\n2.719930 6.961477 0.000000\n-2.719930 6.961477 0.000000\n0.000000 0.494930 14.920067\nBa Ca Co Cu F\n4 2 4 2 28\ndirect\n0.118032 0.256177 0.127251 Ba\n0.261518 0.119965 0.627578 Ba\n0.880035 0.738482 0.372422 Ba\n0.743823 0.881968 0.872749 Ba\n0.416994 0.583006 0.000000 Ca\n0.579410 0.420590 0.500000 Ca\n0.092260 0.146085 0.874227 Co\n0.904050 0.850995 0.625418 Co\n0.149005 0.095950 0.374582 Co\n0.853915 0.907740 0.125773 Co\n0.498980 0.494508 0.749077 Cu\n0.505492 0.501020 0.250923 Cu\n0.922662 0.063326 0.403404 F\n0.877569 0.395737 0.294222 F\n0.118296 0.605479 0.203796 F\n0.650827 0.842138 0.152575 F\n0.613749 0.492674 0.132621 F\n0.507326 0.386251 0.867379 F\n0.394521 0.881704 0.796204 F\n0.936674 0.077338 0.596596 F\n0.355940 0.959199 0.972878 F\n0.345257 0.152557 0.348384 F\n0.822085 0.418572 0.957489 F\n0.157862 0.349173 0.847425 F\n0.422882 0.819829 0.459507 F\n0.180171 0.577118 0.540493 F\n0.499961 0.607877 0.634278 F\n0.655569 0.025702 0.530950 F\n0.126920 0.699975 0.726570 F\n0.080246 0.931277 0.095422 F\n0.867761 0.296872 0.766729 F\n0.703128 0.132239 0.233271 F\n0.604263 0.122431 0.705778 F\n0.581428 0.177915 0.042511 F\n0.974298 0.344431 0.469050 F\n0.300025 0.873080 0.273430 F\n0.392123 0.500039 0.365722 F\n0.068723 0.919754 0.904578 F\n0.040801 0.644060 0.027122 F\n0.847443 0.654743 0.651616 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Co",
"Cu",
"F"
],
"chemical_system": "Ba-Ca-Co-Cu-F",
"density": 4.479646278183175,
"density_atomic": 0.07079459514284049,
"volume": 565.0148845302808,
"volume_molar": 8.506497915341244,
"formula_full": "Ba4 Ca2 Co4 Cu2 F28",
"formula_reduced": "Ba2CaCo2CuF14",
"formula_anonymous": "ABC2D2E14",
"energy": -223.07951974,
"energy_per_atom": -5.5769879934999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.59151974,
"band_gap": 0.3508,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0005433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.583000Z",
"spacegroup": 5
},
{
"id": "mp-1026582",
"created_at": "2022-09-04T14:46:27.961805Z",
"structure_string": "Sr1 Mg14 Mo1\n1.0\n6.501277 0.015354 0.000000\n-3.237342 5.607240 0.000000\n0.000000 0.000000 10.326708\nSr Mg Mo\n1 14 1\ndirect\n0.159700 0.329850 0.125000 Sr\n0.169679 0.334839 0.625000 Mg\n0.163979 0.831989 0.625000 Mg\n0.657073 0.321847 0.125000 Mg\n0.664967 0.337417 0.625000 Mg\n0.657073 0.835225 0.125000 Mg\n0.664967 0.827550 0.625000 Mg\n0.334013 0.153220 0.378028 Mg\n0.334013 0.153220 0.871972 Mg\n0.334013 0.680794 0.378028 Mg\n0.334013 0.680794 0.871972 Mg\n0.824191 0.162096 0.390910 Mg\n0.824191 0.162096 0.859090 Mg\n0.846343 0.673172 0.359243 Mg\n0.846343 0.673172 0.890757 Mg\n0.185440 0.842719 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Mo"
],
"chemical_system": "Mg-Mo-Sr",
"density": 2.307480210376517,
"density_atomic": 0.042444214749377325,
"volume": 376.9653907953316,
"volume_molar": 14.188366531361845,
"formula_full": "Sr1 Mg14 Mo1",
"formula_reduced": "SrMg14Mo",
"formula_anonymous": "ABC14",
"energy": -32.33770583,
"energy_per_atom": -2.021106614375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.33770583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2236804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.604000Z",
"spacegroup": 38
},
{
"id": "mp-1344975",
"created_at": "2022-09-04T14:46:24.234939Z",
"structure_string": "Li8 Mn2 O4 F6\n1.0\n5.107011 0.000000 0.000000\n-0.658715 5.221650 0.000000\n-1.817027 -2.823594 6.902891\nLi Mn O F\n8 2 4 6\ndirect\n0.495503 0.573434 0.317974 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.510321 0.204061 0.090768 Li\n0.997101 0.674546 0.591569 Li\n0.002899 0.325454 0.408431 Li\n0.489679 0.795939 0.909232 Li\n0.504497 0.426566 0.682026 Li\n0.981368 0.103891 0.798861 Mn\n0.018632 0.896109 0.201139 Mn\n0.226237 0.866284 0.039890 O\n0.758522 0.327576 0.566811 O\n0.241478 0.672424 0.433189 O\n0.773763 0.133716 0.960110 O\n0.741239 0.737765 0.747230 F\n0.765375 0.949561 0.341143 F\n0.737827 0.534952 0.150056 F\n0.262173 0.465048 0.849944 F\n0.234625 0.050439 0.658857 F\n0.258761 0.262235 0.252770 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.097660668280011,
"density_atomic": 0.10864867350041314,
"volume": 184.07955988458477,
"volume_molar": 5.542765103319094,
"formula_full": "Li8 Mn2 O4 F6",
"formula_reduced": "Li4MnO2F3",
"formula_anonymous": "AB2C3D4",
"energy": -96.0149372,
"energy_per_atom": -4.80074686,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.1589372,
"band_gap": 0.0678999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.033000Z",
"spacegroup": 2
},
{
"id": "mp-1034018",
"created_at": "2022-09-04T14:46:25.320923Z",
"structure_string": "K1 Ce1 Mg14 O16\n1.0\n8.808128 0.000000 0.000000\n0.000000 8.808128 -0.000000\n0.000000 -0.000000 4.483965\nK Ce Mg O\n1 1 14 16\ndirect\n0.000000 -0.000000 0.000000 K\n0.500000 0.500000 0.000000 Ce\n0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.247979 0.500000 Mg\n0.000000 0.752021 0.500000 Mg\n0.500000 0.231277 0.500000 Mg\n0.500000 0.768723 0.500000 Mg\n0.247979 -0.000000 0.500000 Mg\n0.231277 0.500000 0.500000 Mg\n0.752021 -0.000000 0.500000 Mg\n0.768723 0.500000 0.500000 Mg\n0.239929 0.239929 -0.000000 Mg\n0.239929 0.760071 0.000000 Mg\n0.760071 0.239929 -0.000000 Mg\n0.760071 0.760071 0.000000 Mg\n0.273766 -0.000000 0.000000 O\n0.238590 0.500000 -0.000000 O\n0.726234 -0.000000 -0.000000 O\n0.761410 0.500000 0.000000 O\n0.251072 0.251072 0.500000 O\n0.251072 0.748928 0.500000 O\n0.748928 0.251072 0.500000 O\n0.748928 0.748928 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.273766 -0.000000 O\n0.000000 0.726234 0.000000 O\n0.500000 0.238590 -0.000000 O\n0.500000 0.761410 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Ce",
"Mg",
"O"
],
"chemical_system": "Ce-K-Mg-O",
"density": 3.7015812150312284,
"density_atomic": 0.09198574496552714,
"volume": 347.87998957873765,
"volume_molar": 6.546819577595285,
"formula_full": "K1 Ce1 Mg14 O16",
"formula_reduced": "KCeMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -199.83453634,
"energy_per_atom": -6.244829260625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.84253634,
"band_gap": 5.1152,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.8463189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.770000Z",
"spacegroup": 123
},
{
"id": "mp-753419",
"created_at": "2022-09-04T14:46:25.325943Z",
"structure_string": "Li3 Mn3 O5 F3\n1.0\n5.818403 0.000000 0.000000\n-2.690956 5.257196 0.000000\n-2.908891 -1.811771 4.910063\nLi Mn O F\n3 3 5 3\ndirect\n0.009327 0.022665 0.995538 Li\n0.241170 0.619657 0.870826 Li\n0.495995 0.230712 0.748053 Li\n0.749923 0.130077 0.381526 Mn\n0.750030 0.613668 0.388110 Mn\n0.249672 0.625413 0.375205 Mn\n0.758086 0.386723 0.596866 O\n0.302303 0.423910 0.164129 O\n0.718996 0.872518 0.577361 O\n0.780447 0.376663 0.177190 O\n0.198092 0.828624 0.584650 O\n0.258446 0.380784 0.640937 F\n0.243934 0.867626 0.105956 F\n0.743577 0.870960 0.143652 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5670396068979398,
"density_atomic": 0.09321439902066822,
"volume": 150.1913883164747,
"volume_molar": 6.460526295583072,
"formula_full": "Li3 Mn3 O5 F3",
"formula_reduced": "Li3Mn3O5F3",
"formula_anonymous": "A3B3C3D5",
"energy": -97.19493311,
"energy_per_atom": -6.942495222142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.36993311,
"band_gap": 0.5133999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0000192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.001000Z",
"spacegroup": 1
},
{
"id": "mp-1385937",
"created_at": "2022-09-04T14:46:28.839854Z",
"structure_string": "Al2 Cr2 O6\n1.0\n1.590064 -2.754071 0.000000\n1.590064 2.754071 0.000000\n0.000000 0.000000 11.738046\nAl Cr O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.333333 0.666667 0.423538 O\n0.666667 0.333333 0.923538 O\n0.666667 0.333333 0.576462 O\n0.333333 0.666667 0.076462 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Al",
"Cr",
"O"
],
"chemical_system": "Al-Cr-O",
"density": 4.101895980166584,
"density_atomic": 0.09727124174306452,
"volume": 102.8053083398928,
"volume_molar": 6.191080376980364,
"formula_full": "Al2 Cr2 O6",
"formula_reduced": "AlCrO3",
"formula_anonymous": "ABC3",
"energy": -81.70159632000001,
"energy_per_atom": -8.170159632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.58159632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9992474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.699000Z",
"spacegroup": 194
},
{
"id": "mp-1220235",
"created_at": "2022-09-04T14:46:25.224222Z",
"structure_string": "Nd4 Y4 Co56 B4\n1.0\n8.613343 0.000000 0.000000\n0.000000 8.613343 0.000000\n0.000000 0.000000 11.721777\nNd Y Co B\n4 4 56 4\ndirect\n0.643411 0.643411 0.500000 Nd\n0.356589 0.356589 0.500000 Nd\n0.856589 0.143411 0.000000 Nd\n0.143411 0.856589 0.000000 Nd\n0.224022 0.775978 0.500000 Y\n0.775978 0.224022 0.500000 Y\n0.275978 0.275978 0.000000 Y\n0.724022 0.724022 0.000000 Y\n0.400927 0.599073 0.295559 Co\n0.599073 0.400927 0.295559 Co\n0.099073 0.099073 0.795559 Co\n0.900927 0.900927 0.795559 Co\n0.599073 0.400927 0.704441 Co\n0.400927 0.599073 0.704441 Co\n0.900927 0.900927 0.204441 Co\n0.099073 0.099073 0.204441 Co\n0.182246 0.817754 0.254663 Co\n0.817754 0.182246 0.254663 Co\n0.317754 0.317754 0.754663 Co\n0.682246 0.682246 0.754663 Co\n0.817754 0.182246 0.745337 Co\n0.182246 0.817754 0.745337 Co\n0.682246 0.682246 0.245337 Co\n0.317754 0.317754 0.245337 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.140331 0.537473 0.322046 Co\n0.859669 0.462527 0.322046 Co\n0.359669 0.037473 0.822046 Co\n0.640331 0.962527 0.822046 Co\n0.859669 0.462527 0.677954 Co\n0.140331 0.537473 0.677954 Co\n0.640331 0.962527 0.177954 Co\n0.359669 0.037473 0.177954 Co\n0.537473 0.140331 0.322046 Co\n0.462527 0.859669 0.322046 Co\n0.037473 0.359669 0.822046 Co\n0.962527 0.640331 0.822046 Co\n0.462527 0.859669 0.677954 Co\n0.537473 0.140331 0.677954 Co\n0.962527 0.640331 0.177954 Co\n0.037473 0.359669 0.177954 Co\n0.931931 0.724061 0.373871 Co\n0.068069 0.275939 0.373871 Co\n0.568069 0.224061 0.873871 Co\n0.431931 0.775939 0.873871 Co\n0.068069 0.275939 0.626129 Co\n0.931931 0.724061 0.626129 Co\n0.431931 0.775939 0.126129 Co\n0.568069 0.224061 0.126129 Co\n0.724061 0.931931 0.373871 Co\n0.275939 0.068069 0.373871 Co\n0.224061 0.568069 0.873871 Co\n0.775939 0.431931 0.873871 Co\n0.275939 0.068069 0.626129 Co\n0.724061 0.931931 0.626129 Co\n0.775939 0.431931 0.126129 Co\n0.224061 0.568069 0.126129 Co\n0.500000 0.500000 0.115592 Co\n0.000000 0.000000 0.615592 Co\n0.500000 0.500000 0.884408 Co\n0.000000 0.000000 0.384408 Co\n0.877316 0.877316 0.500000 B\n0.122684 0.122684 0.500000 B\n0.622684 0.377316 0.000000 B\n0.377316 0.622684 0.000000 B\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Nd",
"Y",
"Co",
"B"
],
"chemical_system": "B-Co-Nd-Y",
"density": 8.16506101854585,
"density_atomic": 0.0781937378162695,
"volume": 869.6348569469649,
"volume_molar": 7.701563997554539,
"formula_full": "Nd4 Y4 Co56 B4",
"formula_reduced": "NdYCo14B",
"formula_anonymous": "ABCD14",
"energy": -479.68701115,
"energy_per_atom": -7.054220752205882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.68701115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 73.1849394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.910000Z",
"spacegroup": 136
},
{
"id": "mp-1172894",
"created_at": "2022-09-04T14:46:27.249595Z",
"structure_string": "Ca2 Ga4\n1.0\n17.361917 0.000000 0.000000\n-8.680958 15.035861 -0.000000\n0.000000 -0.000000 29.921568\nCa Ga\n2 4\ndirect\n-0.000000 0.000000 0.250000 Ca\n-0.000000 0.000000 0.750000 Ca\n0.666667 0.333333 0.704356 Ga\n0.333333 0.666667 0.204356 Ga\n0.666667 0.333333 0.795644 Ga\n0.333333 0.666667 0.295644 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Ga"
],
"chemical_system": "Ca-Ga",
"density": 0.07632930061378769,
"density_atomic": 0.0007681409603742695,
"volume": 7811.066340058934,
"volume_molar": 783.9890164255487,
"formula_full": "Ca2 Ga4",
"formula_reduced": "CaGa2",
"formula_anonymous": "AB2",
"energy": -4.82832814,
"energy_per_atom": -0.8047213566666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.82832814,
"band_gap": 0.1720999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0008309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.169000Z",
"spacegroup": 194
}
]
}