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=1744",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=1742",
"results": [
{
"id": "mp-22116",
"created_at": "2022-09-04T14:39:26.836835Z",
"structure_string": "Eu1 Ge2\n1.0\n2.120551 -3.672902 0.000000\n2.120551 3.672902 0.000000\n0.000000 0.000000 5.036538\nEu Ge\n1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.598898 Ge\n0.333333 0.666667 0.401102 Ge\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Eu",
"Ge"
],
"chemical_system": "Eu-Ge",
"density": 6.291323558189207,
"density_atomic": 0.03823852058969649,
"volume": 78.45491807045383,
"volume_molar": 15.74888533115135,
"formula_full": "Eu1 Ge2",
"formula_reduced": "EuGe2",
"formula_anonymous": "AB2",
"energy": -21.08570938,
"energy_per_atom": -7.028569793333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.08570938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0058003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.227000Z",
"spacegroup": 164
},
{
"id": "mp-1220247",
"created_at": "2022-09-04T14:39:26.837627Z",
"structure_string": "Sc4 Ti8 Fe24\n1.0\n2.417820 -4.187787 0.000000\n2.417820 4.187787 0.000000\n0.000000 0.000000 23.758313\nSc Ti Fe\n4 8 24\ndirect\n0.000000 0.000000 0.810647 Sc\n0.000000 0.000000 0.478545 Sc\n0.000000 0.000000 0.146107 Sc\n0.666667 0.333333 0.854943 Sc\n0.666667 0.333333 0.522961 Ti\n0.666667 0.333333 0.189917 Ti\n0.666667 0.333333 0.980680 Ti\n0.666667 0.333333 0.646092 Ti\n0.666667 0.333333 0.313115 Ti\n0.000000 0.000000 0.685437 Ti\n0.000000 0.000000 0.352402 Ti\n0.000000 0.000000 0.020464 Ti\n0.333333 0.666667 0.833445 Fe\n0.333333 0.666667 0.500028 Fe\n0.333333 0.666667 0.166924 Fe\n0.333333 0.666667 0.000647 Fe\n0.333333 0.666667 0.665876 Fe\n0.333333 0.666667 0.333330 Fe\n0.994326 0.497163 0.746849 Fe\n0.992294 0.496147 0.414898 Fe\n0.993863 0.496932 0.082294 Fe\n0.502837 0.497163 0.746849 Fe\n0.503853 0.496147 0.414898 Fe\n0.503068 0.496932 0.082294 Fe\n0.502837 0.005674 0.746849 Fe\n0.503853 0.007706 0.414898 Fe\n0.503068 0.006137 0.082294 Fe\n0.671662 0.835831 0.919378 Fe\n0.672447 0.836224 0.584554 Fe\n0.672078 0.836039 0.251509 Fe\n0.164169 0.835831 0.919378 Fe\n0.163776 0.836224 0.584554 Fe\n0.163961 0.836039 0.251509 Fe\n0.164169 0.328338 0.919378 Fe\n0.163776 0.327553 0.584554 Fe\n0.163961 0.327922 0.251509 Fe\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"Ti",
"Fe"
],
"chemical_system": "Fe-Sc-Ti",
"density": 6.5681458589570365,
"density_atomic": 0.07482528081867383,
"volume": 481.12081379607235,
"volume_molar": 8.048270175682493,
"formula_full": "Sc4 Ti8 Fe24",
"formula_reduced": "Sc(TiFe3)2",
"formula_anonymous": "AB2C6",
"energy": -301.51066613,
"energy_per_atom": -8.37529628138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.51066613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.4884407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.082000Z",
"spacegroup": 156
},
{
"id": "mp-625275",
"created_at": "2022-09-04T14:39:26.843414Z",
"structure_string": "Fe4 H4 O8\n1.0\n2.981303 0.000000 0.000000\n0.000000 5.202950 0.000000\n0.000000 0.000000 14.232560\nFe H O\n4 4 8\ndirect\n0.250000 0.497684 0.684813 Fe\n0.250000 0.002316 0.184813 Fe\n0.750000 0.502316 0.315187 Fe\n0.750000 0.997684 0.815187 Fe\n0.250000 0.441351 0.460409 H\n0.250000 0.058649 0.960409 H\n0.750000 0.558649 0.539591 H\n0.750000 0.941351 0.039591 H\n0.250000 0.302560 0.260793 O\n0.250000 0.197440 0.760793 O\n0.750000 0.697440 0.739207 O\n0.750000 0.802560 0.239207 O\n0.250000 0.575714 0.412319 O\n0.250000 0.924286 0.912319 O\n0.750000 0.424286 0.587681 O\n0.750000 0.075714 0.087681 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 2.6732294261492417,
"density_atomic": 0.07247382614502801,
"volume": 220.76935703632176,
"volume_molar": 8.309400897296413,
"formula_full": "Fe4 H4 O8",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -109.07143836,
"energy_per_atom": -6.8169648975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.55143836,
"band_gap": 1.759,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0009613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.606000Z",
"spacegroup": 62
},
{
"id": "mp-1212367",
"created_at": "2022-09-04T14:39:27.134359Z",
"structure_string": "Hf8 Fe2\n1.0\n-4.797569 -4.797569 0.000000\n-4.797569 0.000000 -4.797569\n0.000000 -4.797569 -4.797569\nHf Fe\n8 2\ndirect\n0.610693 0.610693 0.610693 Hf\n0.167921 0.610693 0.610693 Hf\n0.610693 0.167921 0.610693 Hf\n0.582079 0.139307 0.139307 Hf\n0.139307 0.139307 0.139307 Hf\n0.610693 0.610693 0.167921 Hf\n0.139307 0.582079 0.139307 Hf\n0.139307 0.139307 0.582079 Hf\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Fe\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Hf",
"Fe"
],
"chemical_system": "Fe-Hf",
"density": 11.576203061018774,
"density_atomic": 0.04527998929851679,
"volume": 220.84810873238357,
"volume_molar": 13.29978397366199,
"formula_full": "Hf8 Fe2",
"formula_reduced": "Hf4Fe",
"formula_anonymous": "AB4",
"energy": -90.43788993,
"energy_per_atom": -9.043788993,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.43788993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1378086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.235000Z",
"spacegroup": 227
},
{
"id": "mp-766584",
"created_at": "2022-09-04T14:39:26.880604Z",
"structure_string": "Li12 V4 P4 C4 O28\n1.0\n6.534964 0.000000 0.000000\n0.000000 9.692536 0.000000\n0.000000 4.520805 8.624096\nLi V P C O\n12 4 4 4 28\ndirect\n0.248056 0.437213 0.889674 Li\n0.251944 0.937213 0.889674 Li\n0.478656 0.271868 0.703176 Li\n0.021344 0.771868 0.703176 Li\n0.734754 0.071857 0.628931 Li\n0.765246 0.571857 0.628931 Li\n0.234754 0.428143 0.371069 Li\n0.265246 0.928143 0.371069 Li\n0.978656 0.228132 0.296824 Li\n0.521344 0.728132 0.296824 Li\n0.748056 0.062787 0.110326 Li\n0.751944 0.562787 0.110326 Li\n0.981205 0.235518 0.752272 V\n0.518795 0.735518 0.752272 V\n0.481205 0.264482 0.247728 V\n0.018795 0.764482 0.247728 V\n0.257740 0.063208 0.591447 P\n0.242260 0.563208 0.591447 P\n0.757740 0.436792 0.408553 P\n0.742260 0.936792 0.408553 P\n0.739126 0.394063 0.946347 C\n0.760874 0.894063 0.946347 C\n0.239126 0.105937 0.053653 C\n0.260874 0.605937 0.053653 C\n0.788671 0.036000 0.923617 O\n0.711329 0.536000 0.923617 O\n0.230587 0.219822 0.910920 O\n0.773429 0.363359 0.833718 O\n0.269413 0.719822 0.910920 O\n0.726571 0.863359 0.833718 O\n0.058090 0.060786 0.680066 O\n0.433593 0.081118 0.687270 O\n0.066407 0.581118 0.687270 O\n0.441910 0.560786 0.680066 O\n0.746370 0.305877 0.578841 O\n0.220827 0.402632 0.590729 O\n0.753630 0.805877 0.578841 O\n0.279173 0.902632 0.590729 O\n0.720827 0.097368 0.409271 O\n0.246370 0.194123 0.421159 O\n0.779173 0.597368 0.409271 O\n0.253630 0.694123 0.421159 O\n0.933593 0.418882 0.312730 O\n0.558089 0.439214 0.319934 O\n0.941910 0.939214 0.319934 O\n0.566407 0.918882 0.312730 O\n0.273429 0.136641 0.166282 O\n0.730587 0.280178 0.089080 O\n0.226571 0.636641 0.166282 O\n0.769413 0.780178 0.089080 O\n0.288671 0.464000 0.076383 O\n0.211329 0.964000 0.076383 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-V",
"density": 2.757097646903641,
"density_atomic": 0.0951939042446029,
"volume": 546.2534645746309,
"volume_molar": 6.326183181357887,
"formula_full": "Li12 V4 P4 C4 O28",
"formula_reduced": "Li3VPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -381.89442769,
"energy_per_atom": -7.344123609423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.85842769,
"band_gap": 3.2087,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9993028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.790000Z",
"spacegroup": 14
},
{
"id": "mp-1194410",
"created_at": "2022-09-04T14:39:26.964596Z",
"structure_string": "Ba4 Gd8 Se16\n1.0\n4.276737 0.000000 0.000000\n0.000000 12.933081 0.000000\n0.000000 0.000000 15.345729\nBa Gd Se\n4 8 16\ndirect\n0.250000 0.756272 0.337046 Ba\n0.250000 0.256272 0.162954 Ba\n0.750000 0.243728 0.662954 Ba\n0.750000 0.743728 0.837046 Ba\n0.250000 0.432833 0.389913 Gd\n0.250000 0.932833 0.110087 Gd\n0.750000 0.567167 0.610087 Gd\n0.750000 0.067167 0.889913 Gd\n0.250000 0.419762 0.900119 Gd\n0.250000 0.919762 0.599881 Gd\n0.750000 0.580238 0.099881 Gd\n0.750000 0.080238 0.400119 Gd\n0.250000 0.206900 0.831123 Se\n0.250000 0.706900 0.668877 Se\n0.750000 0.793100 0.168877 Se\n0.750000 0.293100 0.331123 Se\n0.250000 0.127097 0.524927 Se\n0.250000 0.627097 0.975073 Se\n0.750000 0.872903 0.475073 Se\n0.750000 0.372903 0.024927 Se\n0.250000 0.524034 0.216072 Se\n0.250000 0.024034 0.283928 Se\n0.750000 0.475966 0.783928 Se\n0.750000 0.975966 0.716072 Se\n0.250000 0.417978 0.577509 Se\n0.250000 0.917978 0.922491 Se\n0.750000 0.582022 0.422491 Se\n0.750000 0.082022 0.077509 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Gd",
"Se"
],
"chemical_system": "Ba-Gd-Se",
"density": 6.007307937513179,
"density_atomic": 0.032987998442827585,
"volume": 848.7935407335361,
"volume_molar": 18.255550637414814,
"formula_full": "Ba4 Gd8 Se16",
"formula_reduced": "Ba(GdSe2)2",
"formula_anonymous": "AB2C4",
"energy": -239.33702956,
"energy_per_atom": -8.547751055714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.78502956,
"band_gap": 1.2254999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.901000Z",
"spacegroup": 62
},
{
"id": "mp-504468",
"created_at": "2022-09-04T14:39:26.871075Z",
"structure_string": "Bi12 Ru12 O44\n1.0\n9.401694 0.000000 0.000000\n0.000000 9.401694 0.000000\n0.000000 0.000000 9.401694\nBi Ru O\n12 12 44\ndirect\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.133785 0.133785 0.133785 Bi\n0.866215 0.866215 0.133785 Bi\n0.133785 0.866215 0.866215 Bi\n0.866215 0.133785 0.866215 Bi\n0.366215 0.366215 0.366215 Bi\n0.633785 0.633785 0.366215 Bi\n0.366215 0.633785 0.633785 Bi\n0.633785 0.366215 0.633785 Bi\n0.136335 0.500000 0.000000 Ru\n0.000000 0.136335 0.500000 Ru\n0.500000 0.000000 0.136335 Ru\n0.000000 0.863665 0.500000 Ru\n0.500000 0.000000 0.863665 Ru\n0.863665 0.500000 0.000000 Ru\n0.363665 0.000000 0.500000 Ru\n0.500000 0.363665 0.000000 Ru\n0.000000 0.500000 0.363665 Ru\n0.500000 0.636335 0.000000 Ru\n0.000000 0.500000 0.636335 Ru\n0.636335 0.000000 0.500000 Ru\n0.338982 0.000000 0.000000 O\n0.000000 0.338982 0.000000 O\n0.000000 0.000000 0.338982 O\n0.000000 0.661018 0.000000 O\n0.000000 0.000000 0.661018 O\n0.661018 0.000000 0.000000 O\n0.161018 0.500000 0.500000 O\n0.500000 0.161018 0.500000 O\n0.500000 0.500000 0.161018 O\n0.500000 0.838982 0.500000 O\n0.500000 0.500000 0.838982 O\n0.838982 0.500000 0.500000 O\n0.896807 0.896807 0.896807 O\n0.103193 0.103193 0.896807 O\n0.896807 0.103193 0.103193 O\n0.103193 0.896807 0.103193 O\n0.603193 0.603193 0.603193 O\n0.396807 0.396807 0.603193 O\n0.603193 0.396807 0.396807 O\n0.396807 0.603193 0.396807 O\n0.349351 0.993392 0.285838 O\n0.285838 0.349351 0.993392 O\n0.993392 0.285838 0.349351 O\n0.006608 0.714162 0.349351 O\n0.285838 0.650649 0.006608 O\n0.006608 0.285838 0.650649 O\n0.714162 0.650649 0.993392 O\n0.714162 0.349351 0.006608 O\n0.993392 0.714162 0.650649 O\n0.349351 0.006608 0.714162 O\n0.650649 0.993392 0.714162 O\n0.650649 0.006608 0.285838 O\n0.150649 0.506608 0.214162 O\n0.214162 0.150649 0.506608 O\n0.506608 0.214162 0.150649 O\n0.493392 0.785838 0.150649 O\n0.214162 0.849351 0.493392 O\n0.493392 0.214162 0.849351 O\n0.785838 0.849351 0.506608 O\n0.785838 0.150649 0.493392 O\n0.506608 0.785838 0.849351 O\n0.150649 0.493392 0.785838 O\n0.849351 0.506608 0.785838 O\n0.849351 0.493392 0.214162 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-O-Ru",
"density": 8.841025769733836,
"density_atomic": 0.08182585968696174,
"volume": 831.0331264485966,
"volume_molar": 7.359703623082835,
"formula_full": "Bi12 Ru12 O44",
"formula_reduced": "Bi3Ru3O11",
"formula_anonymous": "A3B3C11",
"energy": -480.68979322,
"energy_per_atom": -7.068967547352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.46179322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3839401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.729000Z",
"spacegroup": 201
},
{
"id": "mp-568945",
"created_at": "2022-09-04T14:39:26.874544Z",
"structure_string": "Dy3 Co9\n1.0\n4.768784 0.016979 7.182905\n2.179910 4.241413 7.182905\n0.027706 0.016979 8.621755\nDy Co\n3 9\ndirect\n0.139477 0.139477 0.139477 Dy\n0.860523 0.860523 0.860523 Dy\n0.000000 0.000000 0.000000 Dy\n0.582165 0.078868 0.582165 Co\n0.582165 0.582165 0.078868 Co\n0.334975 0.334975 0.334975 Co\n0.921132 0.417835 0.417835 Co\n0.078868 0.582165 0.582165 Co\n0.417835 0.921132 0.417835 Co\n0.665025 0.665025 0.665025 Co\n0.500000 0.500000 0.500000 Co\n0.417835 0.417835 0.921132 Co\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Dy",
"Co"
],
"chemical_system": "Co-Dy",
"density": 9.775301246482597,
"density_atomic": 0.06939971954055325,
"volume": 172.91136159401742,
"volume_molar": 8.677471321020258,
"formula_full": "Dy3 Co9",
"formula_reduced": "DyCo3",
"formula_anonymous": "AB3",
"energy": -79.91292141,
"energy_per_atom": -6.659410117499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.91292141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2793183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.064000Z",
"spacegroup": 166
},
{
"id": "mp-697306",
"created_at": "2022-09-04T14:39:26.877248Z",
"structure_string": "K1 Sr3 La8 Mn12 O36\n1.0\n16.676742 0.000000 0.000000\n0.000000 5.521322 0.000000\n0.000000 0.079477 7.831933\nK Sr La Mn O\n1 3 8 12 36\ndirect\n0.166633 0.000000 0.500000 K\n0.832726 0.000000 0.000000 Sr\n0.667566 0.500000 0.500000 Sr\n0.500509 0.000000 0.000000 Sr\n0.833766 0.000000 0.500000 La\n0.332076 0.500000 0.500000 La\n0.666590 0.500000 0.000000 La\n0.165767 0.000000 0.000000 La\n0.501941 0.000000 0.500000 La\n0.001424 0.500000 0.500000 La\n0.332037 0.500000 0.000000 La\n0.999072 0.500000 0.000000 La\n0.000525 0.000499 0.250570 Mn\n0.500163 0.500640 0.750712 Mn\n0.832669 0.500379 0.249479 Mn\n0.832669 0.499621 0.750521 Mn\n0.666700 0.999888 0.749922 Mn\n0.666700 0.000112 0.250078 Mn\n0.500163 0.499360 0.249288 Mn\n0.332928 0.000450 0.749382 Mn\n0.332928 0.999550 0.250618 Mn\n0.166963 0.499705 0.253057 Mn\n0.166963 0.500295 0.746943 Mn\n0.000525 0.999501 0.749430 Mn\n0.909955 0.229240 0.721912 O\n0.987345 0.000000 0.000000 O\n0.909955 0.770760 0.278088 O\n0.742025 0.724640 0.224348 O\n0.925400 0.723056 0.724985 O\n0.822155 0.500000 0.500000 O\n0.850136 0.500000 0.000000 O\n0.742025 0.275360 0.775652 O\n0.925400 0.276944 0.275015 O\n0.574635 0.226086 0.723863 O\n0.757210 0.230166 0.231194 O\n0.653833 0.000000 0.000000 O\n0.683278 0.000000 0.500000 O\n0.574635 0.773914 0.276137 O\n0.757210 0.769834 0.768806 O\n0.407623 0.722367 0.230657 O\n0.589374 0.730194 0.729772 O\n0.482083 0.500000 0.500000 O\n0.516686 0.500000 0.000000 O\n0.407623 0.277633 0.769343 O\n0.589374 0.269806 0.270228 O\n0.246469 0.239043 0.742120 O\n0.422975 0.231383 0.232897 O\n0.316896 0.000000 0.000000 O\n0.351964 0.000000 0.500000 O\n0.246469 0.760957 0.257880 O\n0.422975 0.768617 0.767103 O\n0.073952 0.723198 0.221990 O\n0.261323 0.718679 0.736294 O\n0.149869 0.500000 0.500000 O\n0.181839 0.500000 0.000000 O\n0.073952 0.276802 0.778010 O\n0.261323 0.281321 0.263706 O\n0.087800 0.235050 0.213562 O\n0.006427 0.000000 0.500000 O\n0.087800 0.764950 0.786438 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"K",
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "K-La-Mn-O-Sr",
"density": 6.098394215695033,
"density_atomic": 0.08320089559897435,
"volume": 721.1460834411937,
"volume_molar": 7.238072038342623,
"formula_full": "K1 Sr3 La8 Mn12 O36",
"formula_reduced": "KSr3La8Mn12O36",
"formula_anonymous": "AB3C8D12E36",
"energy": -501.17332941000006,
"energy_per_atom": -8.3528888235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.42532941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.0001446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.605000Z",
"spacegroup": 3
},
{
"id": "mp-1187268",
"created_at": "2022-09-04T14:39:26.882194Z",
"structure_string": "Sm1 Gd3\n1.0\n-2.543103 2.543103 5.104217\n2.543103 -2.543103 5.104217\n2.543103 2.543103 -5.104217\nSm Gd\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Gd\n0.250000 0.750000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Gd"
],
"chemical_system": "Gd-Sm",
"density": 7.823467062575953,
"density_atomic": 0.030293047787907423,
"volume": 132.0434981651713,
"volume_molar": 19.879613309836586,
"formula_full": "Sm1 Gd3",
"formula_reduced": "SmGd3",
"formula_anonymous": "AB3",
"energy": -46.84566108,
"energy_per_atom": -11.71141527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.84566108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.1796152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.873000Z",
"spacegroup": 139
},
{
"id": "mp-1032625",
"created_at": "2022-09-04T14:39:26.901432Z",
"structure_string": "Mg6 Zn1 Fe1 O8\n1.0\n8.605651 0.000000 -0.000000\n-0.000000 4.275047 0.000000\n0.000000 0.000000 4.275047\nMg Zn Fe O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250792 0.000000 0.500000 Mg\n0.749208 0.000000 0.500000 Mg\n0.250792 0.500000 0.000000 Mg\n0.749208 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Fe\n0.252130 -0.000000 0.000000 O\n0.747870 0.000000 -0.000000 O\n0.255962 0.500000 0.500000 O\n0.744038 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-Zn",
"density": 4.1712646626520815,
"density_atomic": 0.10173126989985062,
"volume": 157.27710875673924,
"volume_molar": 5.919655545368201,
"formula_full": "Mg6 Zn1 Fe1 O8",
"formula_reduced": "Mg6ZnFeO8",
"formula_anonymous": "ABC6D8",
"energy": -100.7158124,
"energy_per_atom": -6.294738275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.9638124,
"band_gap": 4.875500000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.897000Z",
"spacegroup": 123
},
{
"id": "mp-1210227",
"created_at": "2022-09-04T14:39:26.904220Z",
"structure_string": "Nb9 V2 O25\n1.0\n-8.039963 8.039963 1.995845\n8.039963 -8.039963 1.995845\n8.039963 8.039963 -1.995845\nNb V O\n9 2 25\ndirect\n0.000000 0.000000 0.000000 Nb\n0.222749 0.902217 0.124966 Nb\n0.777251 0.097783 0.875034 Nb\n0.902217 0.777251 0.679468 Nb\n0.097783 0.222749 0.320532 Nb\n0.126339 0.682026 0.808365 Nb\n0.873661 0.317974 0.191635 Nb\n0.682026 0.873661 0.555687 Nb\n0.317974 0.126339 0.444313 Nb\n0.750000 0.250000 0.500000 V\n0.250000 0.750000 0.500000 V\n0.351456 0.839677 0.191133 O\n0.648544 0.160323 0.808867 O\n0.839677 0.648544 0.488222 O\n0.160323 0.351456 0.511778 O\n0.249936 0.611254 0.861190 O\n0.750064 0.388746 0.138810 O\n0.611254 0.750064 0.361317 O\n0.388746 0.249936 0.638683 O\n0.178681 0.787016 0.965697 O\n0.821319 0.212984 0.034303 O\n0.787016 0.821319 0.608335 O\n0.212984 0.178681 0.391665 O\n0.083065 0.555967 0.639032 O\n0.916935 0.444033 0.360968 O\n0.555967 0.916935 0.472902 O\n0.444033 0.083065 0.527098 O\n0.500000 0.500000 0.000000 O\n0.117590 0.949479 0.067070 O\n0.882410 0.050521 0.932930 O\n0.949479 0.882410 0.831889 O\n0.050521 0.117590 0.168111 O\n0.016219 0.719240 0.735459 O\n0.983781 0.280760 0.264541 O\n0.719240 0.983781 0.703021 O\n0.280760 0.016219 0.296979 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Nb",
"V",
"O"
],
"chemical_system": "Nb-O-V",
"density": 4.305450096801664,
"density_atomic": 0.06976018101165785,
"volume": 516.0537068271644,
"volume_molar": 8.63263350620266,
"formula_full": "Nb9 V2 O25",
"formula_reduced": "Nb9V2O25",
"formula_anonymous": "A2B9C25",
"energy": -332.07631052,
"energy_per_atom": -9.224341958888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.50131052,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7417596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.283000Z",
"spacegroup": 87
}
]
}