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=energy_per_atom&page=163",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=161",
"results": [
{
"id": "mp-1209671",
"created_at": "2022-09-04T14:46:25.826339Z",
"structure_string": "Pu6 Se8\n1.0\n-4.386533 4.386533 4.386533\n4.386533 -4.386533 4.386533\n4.386533 4.386533 -4.386533\nPu Se\n6 8\ndirect\n0.125000 0.875000 0.250000 Pu\n0.375000 0.625000 0.750000 Pu\n0.875000 0.250000 0.125000 Pu\n0.625000 0.750000 0.375000 Pu\n0.250000 0.125000 0.875000 Pu\n0.750000 0.375000 0.625000 Pu\n0.353890 0.353890 0.353890 Se\n0.146110 0.500000 0.000000 Se\n0.000000 0.146110 0.500000 Se\n0.853890 0.853890 0.853890 Se\n0.500000 0.000000 0.146110 Se\n0.646110 0.500000 0.000000 Se\n0.500000 0.000000 0.646110 Se\n0.000000 0.646110 0.500000 Se\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Pu",
"Se"
],
"chemical_system": "Pu-Se",
"density": 10.307417612050536,
"density_atomic": 0.04146711695232639,
"volume": 337.61691260319395,
"volume_molar": 14.522689790378942,
"formula_full": "Pu6 Se8",
"formula_reduced": "Pu3Se4",
"formula_anonymous": "A3B4",
"energy": -139.73731688,
"energy_per_atom": -9.98123692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.96131688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9430036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.984000Z",
"spacegroup": 220
},
{
"id": "mp-676264",
"created_at": "2022-09-04T14:42:24.559776Z",
"structure_string": "Y1 Th9 O20\n1.0\n6.856608 0.000000 0.000000\n-2.275773 7.584790 0.000000\n-1.152388 -2.407365 8.448197\nY Th O\n1 9 20\ndirect\n0.000000 0.000000 0.000000 Y\n0.800661 0.601727 0.601821 Th\n0.000000 0.500000 0.000000 Th\n0.599068 0.198262 0.198062 Th\n0.800703 0.099608 0.601946 Th\n0.400932 0.801738 0.801938 Th\n0.601775 0.701163 0.198929 Th\n0.199339 0.398273 0.398179 Th\n0.398225 0.298837 0.801071 Th\n0.199297 0.900392 0.398054 Th\n0.850053 0.324953 0.450247 O\n0.649719 0.924823 0.050249 O\n0.850164 0.825226 0.450073 O\n0.949955 0.774707 0.150207 O\n0.449859 0.524703 0.649960 O\n0.649732 0.425105 0.049821 O\n0.749691 0.374818 0.749917 O\n0.250193 0.125137 0.250383 O\n0.950001 0.275452 0.150247 O\n0.049999 0.724548 0.849753 O\n0.449805 0.025100 0.649738 O\n0.550195 0.974900 0.350262 O\n0.749807 0.874863 0.749617 O\n0.350268 0.574895 0.950179 O\n0.250309 0.625182 0.250083 O\n0.050045 0.225293 0.849793 O\n0.550141 0.475297 0.350040 O\n0.149836 0.174774 0.549927 O\n0.350281 0.075177 0.949751 O\n0.149947 0.675047 0.549753 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Y",
"Th",
"O"
],
"chemical_system": "O-Th-Y",
"density": 9.43825784817605,
"density_atomic": 0.06828170237083529,
"volume": 439.35635695008244,
"volume_molar": 8.81955275118067,
"formula_full": "Y1 Th9 O20",
"formula_reduced": "YTh9O20",
"formula_anonymous": "AB9C20",
"energy": -299.43005616,
"energy_per_atom": -9.981001872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.69005616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9255252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.091000Z",
"spacegroup": 2
},
{
"id": "mp-1009885",
"created_at": "2022-09-04T14:43:54.242309Z",
"structure_string": "Zr1 N1\n1.0\n0.000000 2.495379 2.495379\n2.495379 0.000000 2.495379\n2.495379 2.495379 0.000000\nZr N\n1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"N"
],
"chemical_system": "N-Zr",
"density": 5.622791936538272,
"density_atomic": 0.0643562088206734,
"volume": 31.077032607264645,
"volume_molar": 9.357513238202873,
"formula_full": "Zr1 N1",
"formula_reduced": "ZrN",
"formula_anonymous": "AB",
"energy": -19.9605803,
"energy_per_atom": -9.98029015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.5995803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.280000Z",
"spacegroup": 216
},
{
"id": "mp-865876",
"created_at": "2022-09-04T14:48:30.015340Z",
"structure_string": "Ti2 Tc1 Os1\n1.0\n0.000000 3.101025 3.101025\n3.101025 0.000000 3.101025\n3.101025 3.101025 0.000000\nTi Tc Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Tc",
"Os"
],
"chemical_system": "Os-Tc-Ti",
"density": 10.690396340806368,
"density_atomic": 0.06706782049022608,
"volume": 59.641121043778774,
"volume_molar": 8.979180650245848,
"formula_full": "Ti2 Tc1 Os1",
"formula_reduced": "Ti2TcOs",
"formula_anonymous": "ABC2",
"energy": -39.91812547,
"energy_per_atom": -9.9795313675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.91812547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.008000Z",
"spacegroup": 225
},
{
"id": "mp-1218233",
"created_at": "2022-09-04T14:40:13.674861Z",
"structure_string": "Ta12 Mn4 Fe2 O36\n1.0\n3.424396 9.961122 0.000000\n-3.424396 9.961122 0.000000\n0.000000 6.453994 9.617454\nTa Mn Fe O\n12 4 2 36\ndirect\n0.112199 0.112199 0.609747 Ta\n0.443791 0.443791 0.944645 Ta\n0.776548 0.776548 0.277709 Ta\n0.110284 0.110284 0.111352 Ta\n0.443710 0.443710 0.442930 Ta\n0.776743 0.776743 0.776788 Ta\n0.887801 0.887801 0.390253 Ta\n0.223452 0.223452 0.722291 Ta\n0.556209 0.556209 0.055355 Ta\n0.223257 0.223257 0.223212 Ta\n0.556290 0.556290 0.557070 Ta\n0.889716 0.889716 0.888648 Ta\n0.666452 0.666452 0.166257 Mn\n0.333548 0.333548 0.833743 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.666377 0.666377 0.667453 Fe\n0.333623 0.333623 0.332547 Fe\n0.398792 0.813921 0.606156 O\n0.731236 0.146554 0.940467 O\n0.065599 0.480390 0.271727 O\n0.813921 0.398792 0.606156 O\n0.146554 0.731236 0.940467 O\n0.480390 0.065599 0.271727 O\n0.007182 0.007182 0.300752 O\n0.342082 0.342082 0.634499 O\n0.674803 0.674803 0.967978 O\n0.869768 0.869768 0.577414 O\n0.203803 0.203803 0.910402 O\n0.536696 0.536696 0.243142 O\n0.601208 0.186079 0.393844 O\n0.934401 0.519610 0.728273 O\n0.268764 0.853446 0.059533 O\n0.186079 0.601208 0.393844 O\n0.519610 0.934401 0.728273 O\n0.853446 0.268764 0.059533 O\n0.992818 0.992818 0.699248 O\n0.325197 0.325197 0.032022 O\n0.657918 0.657918 0.365501 O\n0.130232 0.130232 0.422586 O\n0.463304 0.463304 0.756858 O\n0.796197 0.796197 0.089598 O\n0.982463 0.349898 0.167061 O\n0.650102 0.017537 0.832939 O\n0.316524 0.683476 0.500000 O\n0.349898 0.982463 0.167061 O\n0.017537 0.650102 0.832939 O\n0.683476 0.316524 0.500000 O\n0.893372 0.893372 0.211945 O\n0.562332 0.562332 0.875015 O\n0.230838 0.230838 0.539851 O\n0.769162 0.769162 0.460149 O\n0.437668 0.437668 0.124985 O\n0.106628 0.106628 0.788055 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ta",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O-Ta",
"density": 7.791974741901895,
"density_atomic": 0.08230219274533974,
"volume": 656.1186063059988,
"volume_molar": 7.317108523018053,
"formula_full": "Ta12 Mn4 Fe2 O36",
"formula_reduced": "Ta6Mn2FeO18",
"formula_anonymous": "AB2C6D18",
"energy": -538.88618163,
"energy_per_atom": -9.97937373388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.97018163,
"band_gap": 2.2926999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0027469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.651000Z",
"spacegroup": 12
},
{
"id": "mp-1218112",
"created_at": "2022-09-04T14:46:18.334309Z",
"structure_string": "Ta12 V6 Ni6 C4\n1.0\n-4.065351 4.078637 5.768019\n4.065351 -4.078637 5.768019\n4.065351 4.078637 -5.768019\nTa V Ni C\n12 6 6 4\ndirect\n0.067723 0.067723 0.000000 Ta\n0.688772 0.688772 0.000000 Ta\n0.685098 0.064109 0.001401 Ta\n0.062708 0.683698 0.998599 Ta\n0.062708 0.064109 0.379011 Ta\n0.685098 0.683698 0.620989 Ta\n0.439333 0.939333 0.500000 Ta\n0.815535 0.315535 0.500000 Ta\n0.812867 0.934653 0.499343 Ta\n0.435310 0.313524 0.500657 Ta\n0.435310 0.934653 0.121786 Ta\n0.812867 0.313524 0.878214 Ta\n0.256509 0.505685 0.750824 V\n0.754862 0.505685 0.249176 V\n0.249688 0.508126 0.258439 V\n0.249688 0.991249 0.741561 V\n0.456010 0.294253 0.161758 V\n0.132495 0.294253 0.838242 V\n0.453974 0.298767 0.844793 Ni\n0.453974 0.609181 0.155207 Ni\n0.045584 0.702275 0.343308 Ni\n0.358967 0.702275 0.656692 Ni\n0.044804 0.704310 0.659506 Ni\n0.044804 0.385298 0.340494 Ni\n0.748329 0.999266 0.749063 C\n0.250203 0.999266 0.250937 C\n0.748389 0.998829 0.250440 C\n0.748389 0.497950 0.749560 C\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ta",
"V",
"Ni",
"C"
],
"chemical_system": "C-Ni-Ta-V",
"density": 12.488877672116276,
"density_atomic": 0.07319109670914829,
"volume": 382.5601918668917,
"volume_molar": 8.227969016410817,
"formula_full": "Ta12 V6 Ni6 C4",
"formula_reduced": "Ta6V3Ni3C2",
"formula_anonymous": "A2B3C3D6",
"energy": -279.41778037,
"energy_per_atom": -9.979206441785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.41778037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.477000Z",
"spacegroup": 44
},
{
"id": "mp-755205",
"created_at": "2022-09-04T14:47:38.895581Z",
"structure_string": "Zr8 N8 O4\n1.0\n1.753189 6.508505 0.000000\n-1.753189 6.508505 0.000000\n0.000000 5.651739 10.765721\nZr N O\n8 8 4\ndirect\n0.368590 0.368590 0.650498 Zr\n0.881019 0.881019 0.392842 Zr\n0.631257 0.631257 0.850205 Zr\n0.876601 0.876601 0.900316 Zr\n0.124949 0.124949 0.596570 Zr\n0.123299 0.123299 0.112090 Zr\n0.377434 0.377434 0.137993 Zr\n0.623326 0.623326 0.356089 Zr\n0.684652 0.684652 0.491162 N\n0.182630 0.182630 0.244539 N\n0.317867 0.317867 0.003544 N\n0.822092 0.822092 0.761024 N\n0.994672 0.994672 0.500143 N\n0.174929 0.174929 0.740496 N\n0.497203 0.497203 0.253164 N\n0.996764 0.996764 0.004346 N\n0.824690 0.824690 0.254184 O\n0.500101 0.500101 0.747759 O\n0.674613 0.674613 0.999016 O\n0.322547 0.322547 0.504022 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 6.122362352187753,
"density_atomic": 0.08140421627350236,
"volume": 245.68751983071593,
"volume_molar": 7.397824136979313,
"formula_full": "Zr8 N8 O4",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -199.57983313,
"energy_per_atom": -9.9789916565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.94383313,
"band_gap": 1.7534999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.508000Z",
"spacegroup": 8
},
{
"id": "mp-850283",
"created_at": "2022-09-04T14:41:24.174408Z",
"structure_string": "Hf2 Nb2 O8\n1.0\n5.253534 3.485105 0.000000\n-5.253534 3.485105 0.000000\n0.000000 3.475841 3.752697\nHf Nb O\n2 2 8\ndirect\n0.618334 0.381666 0.750000 Hf\n0.381666 0.618334 0.250000 Hf\n0.145285 0.854715 0.750000 Nb\n0.854715 0.145285 0.250000 Nb\n0.988001 0.548004 0.246447 O\n0.548004 0.988001 0.746447 O\n0.242453 0.313783 0.145482 O\n0.313783 0.242453 0.645482 O\n0.686217 0.757547 0.354518 O\n0.757547 0.686217 0.854518 O\n0.451996 0.011999 0.253553 O\n0.011999 0.451996 0.753553 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hf",
"Nb",
"O"
],
"chemical_system": "Hf-Nb-O",
"density": 8.105754501387542,
"density_atomic": 0.08732535018707574,
"volume": 137.4171414634191,
"volume_molar": 6.896211406079519,
"formula_full": "Hf2 Nb2 O8",
"formula_reduced": "HfNbO4",
"formula_anonymous": "ABC4",
"energy": -119.73261178,
"energy_per_atom": -9.977717648333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.23661178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.605000Z",
"spacegroup": 15
},
{
"id": "mp-3735",
"created_at": "2022-09-04T14:44:26.832760Z",
"structure_string": "Gd4 P4 O16\n1.0\n6.920687 0.000000 0.000000\n0.000000 6.387978 0.000000\n0.000000 4.726885 6.540871\nGd P O\n4 4 16\ndirect\n0.653582 0.189986 0.215857 Gd\n0.153582 0.810014 0.284143 Gd\n0.346418 0.810014 0.784143 Gd\n0.846418 0.189986 0.715857 Gd\n0.660163 0.690498 0.198020 P\n0.160163 0.309502 0.301980 P\n0.339837 0.309502 0.801980 P\n0.839837 0.690498 0.698020 P\n0.708410 0.410168 0.379263 O\n0.208410 0.589832 0.120737 O\n0.291590 0.589832 0.620737 O\n0.791590 0.410168 0.879263 O\n0.598911 0.656264 0.030073 O\n0.098911 0.343736 0.469927 O\n0.401089 0.343736 0.969927 O\n0.901089 0.656264 0.530073 O\n0.997560 0.817712 0.748451 O\n0.497560 0.182288 0.751549 O\n0.002440 0.182288 0.251549 O\n0.502440 0.817712 0.248451 O\n0.664563 0.879978 0.616491 O\n0.164563 0.120022 0.883509 O\n0.335437 0.120022 0.383509 O\n0.835437 0.879978 0.116491 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"P",
"O"
],
"chemical_system": "Gd-O-P",
"density": 5.7935232158524395,
"density_atomic": 0.08299712293421434,
"volume": 289.16665001777255,
"volume_molar": 7.255842789602845,
"formula_full": "Gd4 P4 O16",
"formula_reduced": "GdPO4",
"formula_anonymous": "ABC4",
"energy": -239.45839607,
"energy_per_atom": -9.977433169583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.46639607,
"band_gap": 2.6130000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9995813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.040000Z",
"spacegroup": 14
},
{
"id": "mp-1218337",
"created_at": "2022-09-04T14:40:39.787387Z",
"structure_string": "Sr4 Gd8 Be4 O20\n1.0\n6.552379 0.000000 0.000000\n0.000000 7.186351 0.000000\n0.000000 0.000000 9.544332\nSr Gd Be O\n4 8 4 20\ndirect\n0.583624 0.982047 0.675698 Sr\n0.416376 0.482047 0.324302 Sr\n0.083624 0.482047 0.824302 Sr\n0.916376 0.982047 0.175698 Sr\n0.093761 0.746832 0.520985 Gd\n0.406239 0.746832 0.020985 Gd\n0.906239 0.246832 0.479015 Gd\n0.593761 0.246832 0.979015 Gd\n0.928734 0.525651 0.174872 Gd\n0.071266 0.025651 0.825128 Gd\n0.428734 0.025651 0.325128 Gd\n0.571266 0.525651 0.674872 Gd\n0.692889 0.748887 0.399458 Be\n0.807111 0.748887 0.899458 Be\n0.307111 0.248887 0.600542 Be\n0.192889 0.248887 0.100542 Be\n0.019120 0.747844 0.991626 O\n0.480880 0.747844 0.491626 O\n0.980880 0.247844 0.008374 O\n0.519120 0.247844 0.508374 O\n0.632700 0.750557 0.224728 O\n0.867300 0.750557 0.724728 O\n0.367300 0.250557 0.775272 O\n0.132700 0.250557 0.275272 O\n0.319458 0.056500 0.072191 O\n0.194673 0.443871 0.566429 O\n0.680542 0.556500 0.927809 O\n0.805327 0.943871 0.433571 O\n0.694673 0.943871 0.933571 O\n0.819458 0.556500 0.427809 O\n0.305327 0.443871 0.066429 O\n0.180542 0.056500 0.572191 O\n0.161731 0.747811 0.281175 O\n0.338269 0.747811 0.781175 O\n0.838269 0.247811 0.718825 O\n0.661731 0.247811 0.218825 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Be",
"O"
],
"chemical_system": "Be-Gd-O-Sr",
"density": 7.258583139519357,
"density_atomic": 0.08010313762929457,
"volume": 449.42059781231865,
"volume_molar": 7.517983612414254,
"formula_full": "Sr4 Gd8 Be4 O20",
"formula_reduced": "SrGd2BeO5",
"formula_anonymous": "ABC2D5",
"energy": -359.16472958,
"energy_per_atom": -9.97679804388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.4247295800001,
"band_gap": 2.2259,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 56.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.238000Z",
"spacegroup": 33
},
{
"id": "mp-864890",
"created_at": "2022-09-04T14:43:40.596696Z",
"structure_string": "Hf2 Fe1 Ir1\n1.0\n0.000000 3.230663 3.230663\n3.230663 0.000000 3.230663\n3.230663 3.230663 0.000000\nHf Fe Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Fe",
"Ir"
],
"chemical_system": "Fe-Hf-Ir",
"density": 14.898057675873071,
"density_atomic": 0.05931370080471159,
"volume": 67.43804459563007,
"volume_molar": 10.15303492835104,
"formula_full": "Hf2 Fe1 Ir1",
"formula_reduced": "Hf2FeIr",
"formula_anonymous": "ABC2",
"energy": -39.90678285,
"energy_per_atom": -9.9766957125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.90678285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0191582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.702000Z",
"spacegroup": 225
},
{
"id": "mp-15812",
"created_at": "2022-09-04T14:45:36.631262Z",
"structure_string": "Mn12 Mo12 C4\n1.0\n0.000000 5.561905 5.561905\n5.561905 0.000000 5.561905\n5.561905 5.561905 0.000000\nMn Mo C\n12 12 4\ndirect\n0.125000 0.125000 0.625000 Mn\n0.234903 0.921699 0.921699 Mn\n0.921699 0.234903 0.921699 Mn\n0.328301 0.328301 0.328301 Mn\n0.328301 0.015097 0.328301 Mn\n0.328301 0.328301 0.015097 Mn\n0.015097 0.328301 0.328301 Mn\n0.921699 0.921699 0.921699 Mn\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.921699 0.921699 0.234903 Mn\n0.552350 0.552350 0.947650 Mo\n0.947650 0.947650 0.552350 Mo\n0.697650 0.697650 0.302350 Mo\n0.302350 0.697650 0.697650 Mo\n0.697650 0.302350 0.302350 Mo\n0.302350 0.302350 0.697650 Mo\n0.552350 0.947650 0.552350 Mo\n0.302350 0.697650 0.302350 Mo\n0.947650 0.552350 0.947650 Mo\n0.947650 0.552350 0.552350 Mo\n0.697650 0.302350 0.697650 Mo\n0.552350 0.947650 0.947650 Mo\n0.625000 0.625000 0.125000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mn",
"Mo",
"C"
],
"chemical_system": "C-Mn-Mo",
"density": 8.96870020365626,
"density_atomic": 0.08136869218728439,
"volume": 344.11269552610065,
"volume_molar": 7.401053892004288,
"formula_full": "Mn12 Mo12 C4",
"formula_reduced": "Mn3Mo3C",
"formula_anonymous": "AB3C3",
"energy": -279.33839922,
"energy_per_atom": -9.976371400714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.33839922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5216741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.503000Z",
"spacegroup": 227
}
]
}