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=formula_anonymous&page=165",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=163",
"results": [
{
"id": "mp-1188126",
"created_at": "2022-09-04T14:48:24.494374Z",
"structure_string": "Pr2 Al2 Co15\n1.0\n4.789740 -4.203872 0.000000\n4.789740 4.203872 0.000000\n1.100076 0.000000 6.277259\nPr Al Co\n2 2 15\ndirect\n0.647929 0.647929 0.647929 Pr\n0.352071 0.352071 0.352071 Pr\n0.895141 0.895141 0.895141 Al\n0.104859 0.104859 0.104859 Al\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.716643 0.283357 0.000000 Co\n0.000000 0.716643 0.283357 Co\n0.283357 0.000000 0.716643 Co\n0.000000 0.283357 0.716643 Co\n0.716643 0.000000 0.283357 Co\n0.283357 0.716643 0.000000 Co\n0.346319 0.346319 0.853107 Co\n0.853107 0.346319 0.346319 Co\n0.346319 0.853107 0.346319 Co\n0.653681 0.653681 0.146893 Co\n0.146893 0.653681 0.653681 Co\n0.653681 0.146893 0.653681 Co\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Co"
],
"chemical_system": "Al-Co-Pr",
"density": 8.012495929908177,
"density_atomic": 0.07516092802517421,
"volume": 252.79091809026346,
"volume_molar": 8.012328903101036,
"formula_full": "Pr2 Al2 Co15",
"formula_reduced": "Pr2Al2Co15",
"formula_anonymous": "A2B2C15",
"energy": -125.85271235,
"energy_per_atom": -6.6238269657894735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.85271235,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.3991927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:35.145000Z",
"spacegroup": 166
},
{
"id": "mp-16484",
"created_at": "2022-09-04T14:45:55.517884Z",
"structure_string": "Ce2 Al2 Co15\n1.0\n6.275386 0.024671 0.797506\n0.705656 6.235634 0.797506\n0.027511 0.024671 6.325799\nCe Al Co\n2 2 15\ndirect\n0.354283 0.354283 0.354283 Ce\n0.645717 0.645717 0.645717 Ce\n0.105549 0.105549 0.105549 Al\n0.894451 0.894451 0.894451 Al\n0.000000 0.285947 0.714053 Co\n0.351191 0.351191 0.853316 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.285947 0.714053 0.000000 Co\n0.714053 0.000000 0.285947 Co\n0.000000 0.714053 0.285947 Co\n0.714053 0.285947 0.000000 Co\n0.853316 0.351191 0.351191 Co\n0.285947 0.000000 0.714053 Co\n0.648809 0.146684 0.648809 Co\n0.648809 0.648809 0.146684 Co\n0.146684 0.648809 0.648809 Co\n0.351191 0.853316 0.351191 Co\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Co"
],
"chemical_system": "Al-Ce-Co",
"density": 8.183776542641077,
"density_atomic": 0.07686739540514173,
"volume": 247.17892286915023,
"volume_molar": 7.834454033806346,
"formula_full": "Ce2 Al2 Co15",
"formula_reduced": "Ce2Al2Co15",
"formula_anonymous": "A2B2C15",
"energy": -129.16858691,
"energy_per_atom": -6.798346679473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.16858691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.3703892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.167000Z",
"spacegroup": 166
},
{
"id": "mp-1188910",
"created_at": "2022-09-04T14:45:08.895571Z",
"structure_string": "Sm2 Ga2 Fe15\n1.0\n4.253797 2.455931 4.173418\n-4.253797 2.455931 4.173418\n0.000000 -4.911862 4.173418\nSm Ga Fe\n2 2 15\ndirect\n0.652633 0.652633 0.652633 Sm\n0.347367 0.347367 0.347367 Sm\n0.896831 0.896831 0.896831 Ga\n0.103169 0.103169 0.103169 Ga\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.293235 0.706765 0.000000 Fe\n0.706765 0.000000 0.293235 Fe\n0.000000 0.293235 0.706765 Fe\n0.293235 0.000000 0.706765 Fe\n0.000000 0.706765 0.293235 Fe\n0.706765 0.293235 0.000000 Fe\n0.341276 0.341276 0.842456 Fe\n0.341276 0.842456 0.341276 Fe\n0.842456 0.341276 0.341276 Fe\n0.658724 0.658724 0.157544 Fe\n0.658724 0.157544 0.658724 Fe\n0.157544 0.658724 0.658724 Fe\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Sm",
"density": 8.111288697459244,
"density_atomic": 0.07263025084197228,
"volume": 261.5989863691906,
"volume_molar": 8.291504834676774,
"formula_full": "Sm2 Ga2 Fe15",
"formula_reduced": "Sm2Ga2Fe15",
"formula_anonymous": "A2B2C15",
"energy": -142.99676777,
"energy_per_atom": -7.526145672105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.99676777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0341339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.647000Z",
"spacegroup": 166
},
{
"id": "mp-1221666",
"created_at": "2022-09-04T14:47:24.029156Z",
"structure_string": "Na2 V16 Mo2 O45\n1.0\n9.696971 0.000000 0.000000\n3.340319 9.103592 0.000000\n4.787540 1.079126 9.758856\nNa V Mo O\n2 16 2 45\ndirect\n0.259949 0.124903 0.607386 Na\n0.075720 0.536556 0.396568 Na\n0.321796 0.517948 0.589207 V\n0.654037 0.184907 0.587124 V\n0.989599 0.851001 0.586270 V\n0.681290 0.484560 0.411306 V\n0.013019 0.150358 0.411802 V\n0.348738 0.817495 0.408592 V\n0.068265 0.367733 0.897353 V\n0.401166 0.031566 0.898474 V\n0.735810 0.705140 0.894390 V\n0.935914 0.632380 0.098734 V\n0.267612 0.301994 0.100987 V\n0.597888 0.968179 0.101450 V\n0.958592 0.917653 0.876282 V\n0.623581 0.247033 0.876076 V\n0.292643 0.586962 0.882705 V\n0.371778 0.740519 0.111381 V\n0.043443 0.074228 0.111541 Mo\n0.700777 0.412235 0.112186 Mo\n0.404170 0.652267 0.735388 O\n0.740877 0.314821 0.733545 O\n0.073097 0.981232 0.724651 O\n0.588694 0.351970 0.276174 O\n0.926504 0.015370 0.274715 O\n0.262156 0.683851 0.267438 O\n0.786369 0.800786 0.047867 O\n0.104638 0.466225 0.048356 O\n0.449050 0.121934 0.051182 O\n0.212343 0.200333 0.965686 O\n0.559152 0.863527 0.950031 O\n0.875459 0.539840 0.954990 O\n0.252184 0.430022 0.530210 O\n0.578016 0.101789 0.532419 O\n0.927056 0.757596 0.527598 O\n0.756510 0.566896 0.467736 O\n0.081572 0.238128 0.471890 O\n0.409320 0.909841 0.469898 O\n0.334069 0.663782 0.003695 O\n0.657865 0.331680 0.005501 O\n0.998142 0.999179 0.003035 O\n0.474283 0.617135 0.429081 O\n0.805633 0.282218 0.427701 O\n0.139723 0.947673 0.427255 O\n0.529566 0.387606 0.570463 O\n0.860594 0.049775 0.570262 O\n0.196093 0.718839 0.569525 O\n0.417879 0.391755 0.923956 O\n0.745743 0.064508 0.924867 O\n0.089003 0.721002 0.926727 O\n0.581905 0.612711 0.077097 O\n0.913652 0.278120 0.078005 O\n0.254130 0.936461 0.077957 O\n0.059277 0.300847 0.777930 O\n0.372867 0.986152 0.778330 O\n0.714498 0.641948 0.782737 O\n0.958701 0.682246 0.218439 O\n0.273462 0.368557 0.222430 O\n0.618063 0.027469 0.216175 O\n0.227456 0.483463 0.773724 O\n0.557534 0.152013 0.774580 O\n0.888819 0.812198 0.775277 O\n0.777750 0.522527 0.223271 O\n0.108645 0.184442 0.229666 O\n0.449200 0.852582 0.222722 O\n",
"nsites": 65,
"nelements": 4,
"elements": [
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-V",
"density": 3.417312518976674,
"density_atomic": 0.0754510980776671,
"volume": 861.4851427754032,
"volume_molar": 7.981515065295654,
"formula_full": "Na2 V16 Mo2 O45",
"formula_reduced": "Na2V16Mo2O45",
"formula_anonymous": "A2B2C16D45",
"energy": -540.14796844,
"energy_per_atom": -8.30996874523077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.62896844,
"band_gap": 0.7770000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0019927,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.133000Z",
"spacegroup": 1
},
{
"id": "mp-1225407",
"created_at": "2022-09-04T14:47:23.858798Z",
"structure_string": "Dy2 Fe17 C2\n1.0\n4.293486 4.820842 0.000000\n-4.293486 4.820842 0.000000\n0.000000 0.956474 6.405164\nDy Fe C\n2 17 2\ndirect\n0.346757 0.346757 0.336760 Dy\n0.653243 0.653243 0.663240 Dy\n0.096486 0.096486 0.096358 Fe\n0.903514 0.903514 0.903642 Fe\n0.654978 0.654978 0.145404 Fe\n0.656410 0.147403 0.657988 Fe\n0.147403 0.656410 0.657988 Fe\n0.345022 0.345022 0.854596 Fe\n0.343590 0.852597 0.342012 Fe\n0.852597 0.343590 0.342012 Fe\n0.714260 0.285740 0.000000 Fe\n0.285086 0.001489 0.714584 Fe\n0.998511 0.714915 0.285416 Fe\n0.714915 0.998511 0.285416 Fe\n0.001489 0.285085 0.714584 Fe\n0.285740 0.714260 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Dy",
"Fe",
"C"
],
"chemical_system": "C-Dy-Fe",
"density": 8.131297604076595,
"density_atomic": 0.07920016674177786,
"volume": 265.15095692245,
"volume_molar": 7.603697072550907,
"formula_full": "Dy2 Fe17 C2",
"formula_reduced": "Dy2Fe17C2",
"formula_anonymous": "A2B2C17",
"energy": -168.09969169,
"energy_per_atom": -8.004747223333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.09969169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1245403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.255000Z",
"spacegroup": 12
},
{
"id": "mp-1217725",
"created_at": "2022-09-04T14:39:27.376221Z",
"structure_string": "Tb2 Fe17 C2\n1.0\n4.303597 2.497975 4.137623\n-4.303597 2.497975 4.137623\n0.000000 -5.007929 4.144813\nTb Fe C\n2 17 2\ndirect\n0.652766 0.652766 0.664642 Tb\n0.347234 0.347234 0.335358 Tb\n0.903327 0.903327 0.903648 Fe\n0.096673 0.096673 0.096352 Fe\n0.344728 0.344728 0.854816 Fe\n0.343786 0.853132 0.341890 Fe\n0.853132 0.343786 0.341890 Fe\n0.655272 0.655272 0.145184 Fe\n0.656214 0.146868 0.658110 Fe\n0.146868 0.656214 0.658110 Fe\n0.285322 0.714678 0.000000 Fe\n0.714030 0.998161 0.285959 Fe\n0.001839 0.285970 0.714041 Fe\n0.285970 0.001839 0.714041 Fe\n0.998161 0.714030 0.285959 Fe\n0.714678 0.285322 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"C"
],
"chemical_system": "C-Fe-Tb",
"density": 8.016568225382887,
"density_atomic": 0.07851501075393007,
"volume": 267.46477900659073,
"volume_molar": 7.670050226285631,
"formula_full": "Tb2 Fe17 C2",
"formula_reduced": "Tb2Fe17C2",
"formula_anonymous": "A2B2C17",
"energy": -172.91664811,
"energy_per_atom": -8.23412610047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.91664811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0418235,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.272000Z",
"spacegroup": 12
},
{
"id": "mp-1217723",
"created_at": "2022-09-04T14:42:20.728495Z",
"structure_string": "Tb2 Fe17 N2\n1.0\n4.269615 4.841154 0.000000\n-4.269615 4.841154 0.000000\n0.000000 0.973461 6.444725\nTb Fe N\n2 17 2\ndirect\n0.340956 0.340956 0.344011 Tb\n0.659044 0.659044 0.655989 Tb\n0.655388 0.655388 0.144860 Fe\n0.654912 0.147100 0.660375 Fe\n0.147100 0.654912 0.660375 Fe\n0.344612 0.344612 0.855140 Fe\n0.345088 0.852900 0.339625 Fe\n0.852900 0.345088 0.339625 Fe\n0.708741 0.291259 0.000000 Fe\n0.283610 0.998098 0.717708 Fe\n0.001902 0.716390 0.282292 Fe\n0.716390 0.001902 0.282292 Fe\n0.998098 0.283610 0.717708 Fe\n0.291259 0.708741 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.095739 0.095739 0.095085 Fe\n0.904261 0.904261 0.904915 Fe\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"N"
],
"chemical_system": "Fe-N-Tb",
"density": 8.072790663619426,
"density_atomic": 0.0788219718119165,
"volume": 266.4231751282473,
"volume_molar": 7.640180296897316,
"formula_full": "Tb2 Fe17 N2",
"formula_reduced": "Tb2Fe17N2",
"formula_anonymous": "A2B2C17",
"energy": -174.04215916000004,
"energy_per_atom": -8.287721864761906,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.32015916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.5262056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.527000Z",
"spacegroup": 12
},
{
"id": "mp-1225775",
"created_at": "2022-09-04T14:48:20.026934Z",
"structure_string": "Er2 Fe17 C2\n1.0\n4.265156 4.833981 0.000000\n-4.265156 4.833981 0.000000\n0.000000 0.978186 6.411279\nEr Fe C\n2 17 2\ndirect\n0.344143 0.344143 0.336693 Er\n0.655857 0.655857 0.663307 Er\n0.096086 0.096086 0.096561 Fe\n0.903914 0.903914 0.903439 Fe\n0.707909 0.292091 0.000000 Fe\n0.286015 0.999959 0.714685 Fe\n0.000041 0.713985 0.285315 Fe\n0.713985 0.000041 0.285315 Fe\n0.999959 0.286015 0.714685 Fe\n0.292091 0.707909 0.000000 Fe\n0.655488 0.655488 0.149033 Fe\n0.654850 0.149175 0.657369 Fe\n0.149174 0.654850 0.657369 Fe\n0.344512 0.344512 0.850967 Fe\n0.345150 0.850826 0.342631 Fe\n0.850826 0.345150 0.342631 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Er",
"Fe",
"C"
],
"chemical_system": "C-Er-Fe",
"density": 8.215056727448397,
"density_atomic": 0.07943369466489221,
"volume": 264.37143693986445,
"volume_molar": 7.581342886549178,
"formula_full": "Er2 Fe17 C2",
"formula_reduced": "Er2Fe17C2",
"formula_anonymous": "A2B2C17",
"energy": -173.00180652,
"energy_per_atom": -8.238181262857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.00180652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.8987029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.200000Z",
"spacegroup": 12
},
{
"id": "mp-1219352",
"created_at": "2022-09-04T14:46:16.084399Z",
"structure_string": "Sm2 Mn17 C2\n1.0\n4.320487 4.798598 0.000000\n-4.320487 4.798598 0.000000\n0.000000 0.949565 6.397188\nSm Mn C\n2 17 2\ndirect\n0.355824 0.355824 0.344639 Sm\n0.644176 0.644176 0.655361 Sm\n0.094770 0.094770 0.094618 Mn\n0.905230 0.905230 0.905382 Mn\n0.729314 0.270686 0.000000 Mn\n0.281398 0.006586 0.719720 Mn\n0.993414 0.718602 0.280280 Mn\n0.718602 0.993414 0.280280 Mn\n0.006586 0.281398 0.719720 Mn\n0.270686 0.729314 0.000000 Mn\n0.133480 0.664520 0.662050 Mn\n0.654401 0.654401 0.128585 Mn\n0.664520 0.133480 0.662050 Mn\n0.866520 0.335480 0.337950 Mn\n0.345599 0.345599 0.871415 Mn\n0.335480 0.866520 0.337950 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Sm",
"Mn",
"C"
],
"chemical_system": "C-Mn-Sm",
"density": 7.879543640819629,
"density_atomic": 0.07916862711309569,
"volume": 265.2565892042137,
"volume_molar": 7.606726274787006,
"formula_full": "Sm2 Mn17 C2",
"formula_reduced": "Sm2Mn17C2",
"formula_anonymous": "A2B2C17",
"energy": -183.51393705,
"energy_per_atom": -8.738758907142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.51393705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9943522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.231000Z",
"spacegroup": 12
},
{
"id": "mp-1216161",
"created_at": "2022-09-04T14:39:21.050485Z",
"structure_string": "Y2 Fe17 C2\n1.0\n4.294994 4.834726 0.000000\n-4.294994 4.834726 0.000000\n0.000000 0.957587 6.421976\nY Fe C\n2 17 2\ndirect\n0.345191 0.345191 0.337806 Y\n0.654809 0.654809 0.662194 Y\n0.096049 0.096049 0.096049 Fe\n0.903951 0.903951 0.903951 Fe\n0.656313 0.656313 0.148299 Fe\n0.656293 0.148615 0.657923 Fe\n0.148615 0.656293 0.657923 Fe\n0.343687 0.343687 0.851701 Fe\n0.343707 0.851385 0.342077 Fe\n0.851385 0.343707 0.342077 Fe\n0.711343 0.288657 0.000000 Fe\n0.285326 0.000489 0.714754 Fe\n0.999511 0.714674 0.285246 Fe\n0.714674 0.999511 0.285246 Fe\n0.000489 0.285326 0.714754 Fe\n0.288657 0.711343 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Y",
"Fe",
"C"
],
"chemical_system": "C-Fe-Y",
"density": 7.1674729083210185,
"density_atomic": 0.07873832887741518,
"volume": 266.70619378643573,
"volume_molar": 7.648296383551207,
"formula_full": "Y2 Fe17 C2",
"formula_reduced": "Y2Fe17C2",
"formula_anonymous": "A2B2C17",
"energy": -176.61004848999997,
"energy_per_atom": -8.410002309047618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.61004848999997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9578748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.654000Z",
"spacegroup": 12
},
{
"id": "mp-1219235",
"created_at": "2022-09-04T14:42:03.317103Z",
"structure_string": "Sm2 Fe17 N2\n1.0\n4.323988 2.507081 4.146143\n-4.323988 2.507081 4.146143\n0.000000 -5.042108 4.162750\nSm Fe N\n2 17 2\ndirect\n0.658100 0.658100 0.657575 Sm\n0.341900 0.341900 0.342425 Sm\n0.285062 0.714938 0.000000 Fe\n0.716090 0.000315 0.282815 Fe\n0.999685 0.283910 0.717185 Fe\n0.283910 0.999685 0.717185 Fe\n0.000315 0.716090 0.282815 Fe\n0.714938 0.285062 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.345060 0.345060 0.856873 Fe\n0.343891 0.853535 0.338918 Fe\n0.853535 0.343891 0.338918 Fe\n0.654940 0.654940 0.143127 Fe\n0.656109 0.146465 0.661082 Fe\n0.146465 0.656109 0.661082 Fe\n0.904277 0.904277 0.906139 Fe\n0.095723 0.095723 0.093861 Fe\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Sm",
"Fe",
"N"
],
"chemical_system": "Fe-N-Sm",
"density": 7.8302751972480955,
"density_atomic": 0.07747880822923114,
"volume": 271.0418562178804,
"volume_molar": 7.772629571408367,
"formula_full": "Sm2 Fe17 N2",
"formula_reduced": "Sm2Fe17N2",
"formula_anonymous": "A2B2C17",
"energy": -173.79399564000002,
"energy_per_atom": -8.275904554285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.07199564000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.9287285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.177000Z",
"spacegroup": 12
},
{
"id": "mp-1225193",
"created_at": "2022-09-04T14:42:24.185154Z",
"structure_string": "Gd2 Fe17 N2\n1.0\n4.254179 4.798681 0.000000\n-4.254179 4.798681 0.000000\n0.000000 1.013596 6.389931\nGd Fe N\n2 17 2\ndirect\n0.342869 0.342869 0.340227 Gd\n0.657131 0.657131 0.659773 Gd\n0.712380 0.287620 0.000000 Fe\n0.281988 0.000993 0.715583 Fe\n0.999007 0.718012 0.284417 Fe\n0.718012 0.999007 0.284417 Fe\n0.000993 0.281988 0.715583 Fe\n0.287620 0.712380 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.654978 0.654978 0.145340 Fe\n0.653777 0.148204 0.659884 Fe\n0.148204 0.653777 0.659884 Fe\n0.345022 0.345022 0.854660 Fe\n0.346223 0.851796 0.340116 Fe\n0.851796 0.346223 0.340116 Fe\n0.093359 0.093359 0.091464 Fe\n0.906641 0.906641 0.908536 Fe\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"N"
],
"chemical_system": "Fe-Gd-N",
"density": 8.222557710327568,
"density_atomic": 0.08049251377486376,
"volume": 260.89382745253374,
"volume_molar": 7.481615963496716,
"formula_full": "Gd2 Fe17 N2",
"formula_reduced": "Gd2Fe17N2",
"formula_anonymous": "A2B2C17",
"energy": -192.86050414,
"energy_per_atom": -9.183833530476189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.13850414000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.7987732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.155000Z",
"spacegroup": 12
}
]
}