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=-elements&page=10146",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10144",
"results": [
{
"id": "mp-1245357",
"created_at": "2022-09-04T14:46:11.424850Z",
"structure_string": "Ba12 Mn24 N48\n1.0\n10.734644 0.000000 0.000000\n0.000000 10.734644 0.000000\n0.000000 0.000000 10.734644\nBa Mn N\n12 24 48\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.124797 0.875203 0.375203 Ba\n0.875203 0.375203 0.124797 Ba\n0.375203 0.124797 0.875203 Ba\n0.624797 0.624797 0.624797 Ba\n0.875203 0.124797 0.624797 Ba\n0.124797 0.624797 0.875203 Ba\n0.624797 0.875203 0.124797 Ba\n0.375203 0.375203 0.375203 Ba\n0.385468 0.693484 0.347224 Mn\n0.614532 0.193484 0.152776 Mn\n0.114532 0.306516 0.847224 Mn\n0.885468 0.806516 0.652776 Mn\n0.347224 0.385468 0.693484 Mn\n0.152776 0.614532 0.193484 Mn\n0.847224 0.114532 0.306516 Mn\n0.652776 0.885468 0.806516 Mn\n0.693484 0.347224 0.385468 Mn\n0.193484 0.152776 0.614532 Mn\n0.306516 0.847224 0.114532 Mn\n0.806516 0.652776 0.885468 Mn\n0.614532 0.306516 0.652776 Mn\n0.385468 0.806516 0.847224 Mn\n0.885468 0.693484 0.152776 Mn\n0.114532 0.193484 0.347224 Mn\n0.652776 0.614532 0.306516 Mn\n0.847224 0.385468 0.806516 Mn\n0.152776 0.885468 0.693484 Mn\n0.347224 0.114532 0.193484 Mn\n0.306516 0.652776 0.614532 Mn\n0.806516 0.847224 0.385468 Mn\n0.693484 0.152776 0.885468 Mn\n0.193484 0.347224 0.114532 Mn\n0.374270 0.830496 0.261252 N\n0.625730 0.330496 0.238748 N\n0.125730 0.169504 0.761252 N\n0.874270 0.669504 0.738748 N\n0.261252 0.374270 0.830496 N\n0.238748 0.625730 0.330496 N\n0.761252 0.125730 0.169504 N\n0.738748 0.874270 0.669504 N\n0.830496 0.261252 0.374270 N\n0.330496 0.238748 0.625730 N\n0.169504 0.761252 0.125730 N\n0.669504 0.738748 0.874270 N\n0.625730 0.169504 0.738748 N\n0.374270 0.669504 0.761252 N\n0.874270 0.830496 0.238748 N\n0.125730 0.330496 0.261252 N\n0.738748 0.625730 0.169504 N\n0.761252 0.374270 0.669504 N\n0.238748 0.874270 0.830496 N\n0.261252 0.125730 0.330496 N\n0.169504 0.738748 0.625730 N\n0.669504 0.761252 0.374270 N\n0.830496 0.238748 0.874270 N\n0.330496 0.261252 0.125730 N\n0.410777 0.726064 0.503426 N\n0.589223 0.226064 0.996574 N\n0.089223 0.273936 0.003426 N\n0.910777 0.773936 0.496574 N\n0.503426 0.410777 0.726064 N\n0.996574 0.589223 0.226064 N\n0.003426 0.089223 0.273936 N\n0.496574 0.910777 0.773936 N\n0.726064 0.503426 0.410777 N\n0.226064 0.996574 0.589223 N\n0.273936 0.003426 0.089223 N\n0.773936 0.496574 0.910777 N\n0.589223 0.273936 0.496574 N\n0.410777 0.773936 0.003426 N\n0.910777 0.726064 0.996574 N\n0.089223 0.226064 0.503426 N\n0.496574 0.589223 0.273936 N\n0.003426 0.410777 0.773936 N\n0.996574 0.910777 0.726064 N\n0.503426 0.089223 0.226064 N\n0.273936 0.496574 0.589223 N\n0.773936 0.003426 0.410777 N\n0.726064 0.996574 0.910777 N\n0.226064 0.503426 0.089223 N\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 4.884717063519348,
"density_atomic": 0.06790728188971461,
"volume": 1236.9807428961876,
"volume_molar": 8.868181132297872,
"formula_full": "Ba12 Mn24 N48",
"formula_reduced": "Ba(MnN2)2",
"formula_anonymous": "AB2C4",
"energy": -693.1259999399999,
"energy_per_atom": -8.251499999285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -675.79799994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1324372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.658000Z",
"spacegroup": 205
},
{
"id": "mp-1246182",
"created_at": "2022-09-04T14:41:19.900751Z",
"structure_string": "Ba1 Mn2 N2\n1.0\n3.377007 -0.000149 0.000005\n-1.688633 2.924458 0.000000\n-0.000014 -0.000008 6.819070\nBa Mn N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666669 0.333335 0.107670 Mn\n0.333331 0.666665 0.892330 Mn\n0.666661 0.333338 0.824816 N\n0.333339 0.666662 0.175184 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 6.786285330643483,
"density_atomic": 0.07424694194882961,
"volume": 67.3428409138515,
"volume_molar": 8.110961343230015,
"formula_full": "Ba1 Mn2 N2",
"formula_reduced": "Ba(MnN)2",
"formula_anonymous": "AB2C2",
"energy": -38.74277368,
"energy_per_atom": -7.748554736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.02077368,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8479447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.442000Z",
"spacegroup": 164
},
{
"id": "mp-1247297",
"created_at": "2022-09-04T14:47:26.005762Z",
"structure_string": "Ba6 Mn6 N10\n1.0\n5.934069 -0.015770 -0.046626\n-0.694165 7.442275 0.008216\n-2.122557 -3.031805 8.200763\nBa Mn N\n6 6 10\ndirect\n0.808467 0.421249 0.610285 Ba\n0.191533 0.578751 0.389715 Ba\n0.652954 0.863667 0.878267 Ba\n0.347046 0.136333 0.121733 Ba\n0.655145 0.680680 0.215350 Ba\n0.344855 0.319320 0.784650 Ba\n0.914936 0.323761 0.973274 Mn\n0.085064 0.676239 0.026726 Mn\n0.679440 0.971386 0.578584 Mn\n0.320560 0.028614 0.421416 Mn\n0.073504 0.890469 0.710526 Mn\n0.926496 0.109531 0.289474 Mn\n0.910731 0.124423 0.780280 N\n0.089269 0.875577 0.219720 N\n0.786196 0.745951 0.540911 N\n0.213804 0.254049 0.459089 N\n0.780824 0.527156 0.930636 N\n0.219176 0.472844 0.069364 N\n0.367031 0.952551 0.605060 N\n0.632969 0.047449 0.394940 N\n0.146733 0.775728 0.876725 N\n0.853267 0.224272 0.123275 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 5.94412203390506,
"density_atomic": 0.060875433498210285,
"volume": 361.39373037313635,
"volume_molar": 9.892563245856884,
"formula_full": "Ba6 Mn6 N10",
"formula_reduced": "Ba3Mn3N5",
"formula_anonymous": "A3B3C5",
"energy": -164.61481358,
"energy_per_atom": -7.482491526363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.00481358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.451000Z",
"spacegroup": 2
},
{
"id": "mp-1246276",
"created_at": "2022-09-04T14:43:41.354865Z",
"structure_string": "Ba2 Mn4 N4\n1.0\n6.542676 -0.082260 0.113709\n3.048480 5.449825 0.000000\n6.988392 -3.909111 5.403592\nBa Mn N\n2 4 4\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.728926 0.500000 0.635537 Mn\n0.271074 0.500000 0.364463 Mn\n0.271074 0.228926 0.864463 Mn\n0.728926 0.771074 0.135537 Mn\n0.679675 0.500000 0.160163 N\n0.320325 0.500000 0.839837 N\n0.320325 0.179675 0.339837 N\n0.679675 0.820325 0.660163 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 4.852951531141419,
"density_atomic": 0.05309485131521504,
"volume": 188.34217918102289,
"volume_molar": 11.342231140732615,
"formula_full": "Ba2 Mn4 N4",
"formula_reduced": "Ba(MnN)2",
"formula_anonymous": "AB2C2",
"energy": -77.74180324,
"energy_per_atom": -7.774180324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.29780324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9896733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.333000Z",
"spacegroup": 140
},
{
"id": "mp-1246254",
"created_at": "2022-09-04T14:43:52.423294Z",
"structure_string": "Ba32 Mn12 N36\n1.0\n8.069799 0.000000 0.083312\n0.000000 11.283158 0.000000\n-5.401665 0.000000 19.174439\nBa Mn N\n32 12 36\ndirect\n0.518780 0.874173 0.077480 Ba\n0.481220 0.374173 0.422520 Ba\n0.481220 0.125827 0.922520 Ba\n0.518780 0.625827 0.577480 Ba\n0.514312 0.126311 0.586020 Ba\n0.485688 0.626311 0.913980 Ba\n0.485688 0.873689 0.413980 Ba\n0.514312 0.373689 0.086020 Ba\n0.718830 0.861750 0.721283 Ba\n0.281170 0.361750 0.778717 Ba\n0.281170 0.138250 0.278717 Ba\n0.718830 0.638250 0.221283 Ba\n0.739261 0.385151 0.730716 Ba\n0.260739 0.885151 0.769284 Ba\n0.260739 0.614849 0.269284 Ba\n0.739261 0.114849 0.230716 Ba\n0.793431 0.374635 0.942525 Ba\n0.206569 0.874635 0.557475 Ba\n0.206569 0.625365 0.057475 Ba\n0.793431 0.125365 0.442525 Ba\n0.937368 0.127100 0.855761 Ba\n0.062632 0.627100 0.644239 Ba\n0.062632 0.872900 0.144239 Ba\n0.937368 0.372900 0.355761 Ba\n0.002617 0.124788 0.646971 Ba\n0.997383 0.624788 0.853029 Ba\n0.997383 0.875212 0.353029 Ba\n0.002617 0.375212 0.146971 Ba\n0.185333 0.369682 0.549647 Ba\n0.814667 0.869682 0.950353 Ba\n0.814667 0.630318 0.450353 Ba\n0.185333 0.130318 0.049647 Ba\n0.554271 0.139297 0.755097 Mn\n0.445729 0.639297 0.744903 Mn\n0.445729 0.860703 0.244903 Mn\n0.554271 0.360703 0.255097 Mn\n0.798555 0.873566 0.564398 Mn\n0.201445 0.373566 0.935602 Mn\n0.201445 0.126434 0.435602 Mn\n0.798555 0.626434 0.064398 Mn\n0.793137 0.376609 0.567541 Mn\n0.206863 0.876609 0.932459 Mn\n0.206863 0.623391 0.432459 Mn\n0.793137 0.123391 0.067541 Mn\n0.584862 0.376079 0.574305 N\n0.415138 0.876079 0.925695 N\n0.415138 0.623921 0.425695 N\n0.584862 0.123921 0.074305 N\n0.603562 0.241288 0.822357 N\n0.396438 0.741288 0.677643 N\n0.396438 0.758712 0.177643 N\n0.603562 0.258712 0.322357 N\n0.832653 0.121806 0.985534 N\n0.167347 0.621806 0.514466 N\n0.167347 0.878194 0.014466 N\n0.832653 0.378194 0.485534 N\n0.590724 0.878300 0.568772 N\n0.409276 0.378300 0.931228 N\n0.409276 0.121700 0.431228 N\n0.590724 0.621700 0.068772 N\n0.732369 0.113303 0.721529 N\n0.267631 0.613303 0.778471 N\n0.267631 0.886697 0.278471 N\n0.732369 0.386697 0.221529 N\n0.969690 0.379382 0.640250 N\n0.030310 0.879382 0.859750 N\n0.030310 0.620618 0.359750 N\n0.969690 0.120618 0.140250 N\n0.036348 0.372411 0.857987 N\n0.963652 0.872411 0.642013 N\n0.963652 0.627589 0.142013 N\n0.036348 0.127589 0.357987 N\n0.153186 0.126635 0.514788 N\n0.846814 0.626635 0.985212 N\n0.846814 0.873365 0.485212 N\n0.153186 0.373365 0.014788 N\n0.345500 0.123445 0.705544 N\n0.654500 0.623445 0.794456 N\n0.654500 0.876555 0.294456 N\n0.345500 0.376555 0.205544 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 5.270931113218589,
"density_atomic": 0.04568910776422192,
"volume": 1750.9643745471901,
"volume_molar": 13.180692411585676,
"formula_full": "Ba32 Mn12 N36",
"formula_reduced": "Ba8(MnN3)3",
"formula_anonymous": "A3B8C9",
"energy": -535.5949501499999,
"energy_per_atom": -6.6949368768749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.59895015,
"band_gap": 0.0013999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9971089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.575000Z",
"spacegroup": 14
},
{
"id": "mp-1246671",
"created_at": "2022-09-04T14:46:12.041478Z",
"structure_string": "Ba12 Mn8 N16\n1.0\n6.254090 0.000000 0.000000\n-0.000000 9.923692 0.000000\n0.000000 0.000000 10.130889\nBa Mn N\n12 8 16\ndirect\n0.619755 0.155532 0.416342 Ba\n0.880245 0.844468 0.416342 Ba\n0.619755 0.344468 0.083658 Ba\n0.880245 0.655532 0.083658 Ba\n0.380245 0.844468 0.583658 Ba\n0.119755 0.155532 0.583658 Ba\n0.380245 0.655532 0.916342 Ba\n0.119755 0.344468 0.916342 Ba\n0.750000 0.500000 0.405034 Ba\n0.750000 -0.000000 0.094966 Ba\n0.250000 0.500000 0.594966 Ba\n0.250000 -0.000000 0.905034 Ba\n0.750000 0.500000 0.736624 Mn\n0.750000 -0.000000 0.763376 Mn\n0.250000 0.500000 0.263376 Mn\n0.250000 -0.000000 0.236624 Mn\n0.673286 0.250000 0.750000 Mn\n0.826714 0.750000 0.750000 Mn\n0.326714 0.750000 0.250000 Mn\n0.173286 0.250000 0.250000 Mn\n0.858054 0.355118 0.641838 N\n0.641946 0.644882 0.641838 N\n0.858054 0.144882 0.858162 N\n0.641946 0.855118 0.858162 N\n0.141946 0.644882 0.358162 N\n0.358054 0.355118 0.358162 N\n0.141946 0.855118 0.141838 N\n0.358054 0.144882 0.141838 N\n0.537843 0.404728 0.826618 N\n0.962157 0.595272 0.826618 N\n0.537843 0.095272 0.673382 N\n0.962157 0.904728 0.673382 N\n0.462157 0.595272 0.173382 N\n0.037843 0.404728 0.173382 N\n0.462157 0.904728 0.326618 N\n0.037843 0.095272 0.326618 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 6.104705474593135,
"density_atomic": 0.057255543343044904,
"volume": 628.7600797761547,
"volume_molar": 10.518004735224537,
"formula_full": "Ba12 Mn8 N16",
"formula_reduced": "Ba3(MnN2)2",
"formula_anonymous": "A2B3C4",
"energy": -253.47052431,
"energy_per_atom": -7.0408478975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.69452431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3766324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.574000Z",
"spacegroup": 52
},
{
"id": "mp-1247122",
"created_at": "2022-09-04T14:42:47.196880Z",
"structure_string": "Ba6 Mn4 N8\n1.0\n7.657012 0.330658 -0.065325\n-5.495280 7.022306 0.000000\n-0.167574 -0.131134 5.698342\nBa Mn N\n6 4 8\ndirect\n0.258173 0.995856 0.057181 Ba\n0.741827 0.737683 0.442819 Ba\n0.741827 0.004144 0.942819 Ba\n0.258173 0.262317 0.557181 Ba\n0.000000 0.595585 0.750000 Ba\n0.000000 0.404415 0.250000 Ba\n0.572016 0.161502 0.562195 Mn\n0.427984 0.589485 0.937805 Mn\n0.427984 0.838498 0.437805 Mn\n0.572016 0.410515 0.062195 Mn\n0.288315 0.946748 0.537643 N\n0.711685 0.658432 0.962357 N\n0.711685 0.053252 0.462357 N\n0.288315 0.341568 0.037643 N\n0.619433 0.270223 0.861675 N\n0.380567 0.650791 0.638325 N\n0.380567 0.729777 0.138325 N\n0.619433 0.349209 0.361675 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 6.061336274802596,
"density_atomic": 0.056848787094329105,
"volume": 316.6294466429447,
"volume_molar": 10.593261646915126,
"formula_full": "Ba6 Mn4 N8",
"formula_reduced": "Ba3(MnN2)2",
"formula_anonymous": "A2B3C4",
"energy": -125.28460483,
"energy_per_atom": -6.96025582388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.39660483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7584297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.694000Z",
"spacegroup": 15
},
{
"id": "mp-1029775",
"created_at": "2022-09-04T14:43:24.886798Z",
"structure_string": "Ba4 Mn4 N8\n1.0\n2.906661 -5.733241 0.000000\n2.906661 5.733241 0.000000\n0.000000 0.000000 7.794739\nBa Mn N\n4 4 8\ndirect\n0.843476 0.156524 0.559746 Ba\n0.156524 0.843476 0.440254 Ba\n0.656524 0.343476 0.059746 Ba\n0.343476 0.656524 0.940254 Ba\n0.549729 0.450271 0.633764 Mn\n0.450271 0.549729 0.366236 Mn\n0.950271 0.049729 0.133764 Mn\n0.049729 0.950271 0.866236 Mn\n0.889582 0.110418 0.915109 N\n0.110418 0.889582 0.084891 N\n0.610418 0.389582 0.415109 N\n0.389582 0.610418 0.584891 N\n0.335150 0.164850 0.750000 N\n0.164850 0.335150 0.250000 N\n0.664850 0.835150 0.250000 N\n0.835150 0.664850 0.750000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 5.631900012706614,
"density_atomic": 0.061587677604108194,
"volume": 259.792228290367,
"volume_molar": 9.778158544491527,
"formula_full": "Ba4 Mn4 N8",
"formula_reduced": "BaMnN2",
"formula_anonymous": "ABC2",
"energy": -124.58118055,
"energy_per_atom": -7.786323784375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.69318055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3890732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.471000Z",
"spacegroup": 64
},
{
"id": "mp-1246840",
"created_at": "2022-09-04T14:43:57.236006Z",
"structure_string": "Ba8 Mn2 N8\n1.0\n6.390798 -0.755942 -0.646862\n1.660947 7.220318 -0.330404\n0.618549 2.767986 8.987128\nBa Mn N\n8 2 8\ndirect\n0.759689 0.520958 0.106883 Ba\n0.240311 0.479042 0.893117 Ba\n0.757316 0.102870 0.909387 Ba\n0.242684 0.897130 0.090613 Ba\n0.766254 0.429260 0.570757 Ba\n0.233746 0.570740 0.429243 Ba\n0.265054 0.971667 0.628053 Ba\n0.734946 0.028333 0.371947 Ba\n0.798138 0.774618 0.738641 Mn\n0.201862 0.225382 0.261359 Mn\n0.965909 0.699228 0.618525 N\n0.034091 0.300772 0.381475 N\n0.950911 0.771943 0.902350 N\n0.049089 0.228057 0.097650 N\n0.604701 0.626213 0.779382 N\n0.395299 0.373787 0.220618 N\n0.312699 0.991276 0.341537 N\n0.687301 0.008724 0.658463 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 5.077181104683563,
"density_atomic": 0.04167663348064035,
"volume": 431.8966887851287,
"volume_molar": 14.449681409121991,
"formula_full": "Ba8 Mn2 N8",
"formula_reduced": "Ba4MnN4",
"formula_anonymous": "AB4C4",
"energy": -112.83222685,
"energy_per_atom": -6.268457047222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.94422685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9991167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.234000Z",
"spacegroup": 2
},
{
"id": "mp-1245975",
"created_at": "2022-09-04T14:40:35.062508Z",
"structure_string": "Ba8 Mn3 N8\n1.0\n10.421928 0.010862 -0.000284\n1.546663 5.474045 0.000000\n2.169018 -0.612844 7.640767\nBa Mn N\n8 3 8\ndirect\n0.058055 0.970973 0.726100 Ba\n0.941945 0.029027 0.273900 Ba\n0.665423 0.667288 0.469184 Ba\n0.334577 0.332712 0.530816 Ba\n0.799351 0.600325 0.945280 Ba\n0.200649 0.399675 0.054720 Ba\n0.402587 0.798706 0.195281 Ba\n0.597413 0.201294 0.804719 Ba\n0.000000 0.500000 0.500000 Mn\n0.370505 0.814748 0.798200 Mn\n0.629495 0.185252 0.201800 Mn\n0.221064 0.889468 0.977795 N\n0.778936 0.110532 0.022205 N\n0.357194 0.821403 0.587923 N\n0.642806 0.178597 0.412077 N\n0.535335 0.732332 0.832952 N\n0.464665 0.267668 0.167048 N\n0.956445 0.521778 0.304745 N\n0.043555 0.478222 0.695255 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 5.241256906255487,
"density_atomic": 0.04359979947958505,
"volume": 435.78182071448435,
"volume_molar": 13.812312973640571,
"formula_full": "Ba8 Mn3 N8",
"formula_reduced": "Ba8Mn3N8",
"formula_anonymous": "A3B8C8",
"energy": -123.54477971,
"energy_per_atom": -6.502356826842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.65677971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.999899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.156000Z",
"spacegroup": 12
},
{
"id": "mp-9324",
"created_at": "2022-09-04T14:42:12.825912Z",
"structure_string": "Ba6 Mn2 N6\n1.0\n4.143393 -7.176567 0.000000\n4.143393 7.176567 0.000000\n0.000000 0.000000 5.534180\nBa Mn N\n6 2 6\ndirect\n0.636705 0.718339 0.750000 Ba\n0.918366 0.636705 0.250000 Ba\n0.718339 0.081634 0.250000 Ba\n0.281661 0.918366 0.750000 Ba\n0.081634 0.363295 0.750000 Ba\n0.363295 0.281661 0.250000 Ba\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.866241 0.549266 0.750000 N\n0.316975 0.866241 0.250000 N\n0.549266 0.683025 0.250000 N\n0.450734 0.316975 0.750000 N\n0.683025 0.133759 0.750000 N\n0.133759 0.450734 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 5.13557174829109,
"density_atomic": 0.042537492716114796,
"volume": 329.12141985971533,
"volume_molar": 14.157253696616179,
"formula_full": "Ba6 Mn2 N6",
"formula_reduced": "Ba3MnN3",
"formula_anonymous": "AB3C3",
"energy": -91.22367418,
"energy_per_atom": -6.515976727142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.05767418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.123000Z",
"spacegroup": 176
},
{
"id": "mp-20639",
"created_at": "2022-09-04T14:42:03.788242Z",
"structure_string": "Ba2 Mn2 Ge2\n1.0\n4.733845 0.000000 0.000000\n0.000000 4.733845 0.000000\n0.000000 0.000000 8.142848\nBa Mn Ge\n2 2 2\ndirect\n0.000000 0.500000 0.669595 Ba\n0.500000 0.000000 0.330405 Ba\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.823239 Ge\n0.000000 0.500000 0.176761 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Ge"
],
"chemical_system": "Ba-Ge-Mn",
"density": 4.821308560503661,
"density_atomic": 0.032881139136606216,
"volume": 182.47542991356602,
"volume_molar": 18.314878736350153,
"formula_full": "Ba2 Mn2 Ge2",
"formula_reduced": "BaMnGe",
"formula_anonymous": "ABC",
"energy": -32.41393292,
"energy_per_atom": -5.402322153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.41393292,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.1154199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.462000Z",
"spacegroup": 129
}
]
}