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=formation_energy_per_atom&page=12154",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12152",
"results": [
{
"id": "mp-1035896",
"created_at": "2022-09-04T14:48:08.320089Z",
"structure_string": "Y1 Mg14 C1 O16\n1.0\n4.289141 0.000000 0.000000\n0.000000 8.606299 0.000000\n0.000000 0.000000 8.841876\nY Mg C O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.731203 0.000000 Mg\n0.500000 0.268797 0.000000 Mg\n0.500000 0.744517 0.500000 Mg\n0.500000 0.255483 0.500000 Mg\n0.500000 0.000000 0.736470 Mg\n0.500000 0.500000 0.750146 Mg\n0.500000 0.000000 0.263530 Mg\n0.500000 0.500000 0.249854 Mg\n0.000000 0.734993 0.745235 Mg\n0.000000 0.265007 0.745235 Mg\n0.000000 0.734993 0.254765 Mg\n0.000000 0.265007 0.254765 Mg\n0.000000 0.500000 0.000000 C\n0.000000 0.000000 0.741657 O\n0.000000 0.500000 0.719850 O\n0.000000 0.000000 0.258343 O\n0.000000 0.500000 0.280150 O\n0.500000 0.750671 0.753364 O\n0.500000 0.249329 0.753364 O\n0.500000 0.750671 0.246636 O\n0.500000 0.249329 0.246636 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.743226 0.000000 O\n0.000000 0.256774 0.000000 O\n0.000000 0.754801 0.500000 O\n0.000000 0.245199 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O-Y",
"density": 3.5469980027774985,
"density_atomic": 0.09804349959898914,
"volume": 326.3857382782563,
"volume_molar": 6.142315181150561,
"formula_full": "Y1 Mg14 C1 O16",
"formula_reduced": "YMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -204.30639159,
"energy_per_atom": -6.3845747371875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.31439159,
"band_gap": 0.3511000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9995655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.975000Z",
"spacegroup": 47
},
{
"id": "mp-567248",
"created_at": "2022-09-04T14:48:08.330876Z",
"structure_string": "Yb4 Mn2 Sn5\n1.0\n2.310660 8.360104 0.000000\n-2.310660 8.360104 0.000000\n0.000000 2.305924 7.340751\nYb Mn Sn\n4 2 5\ndirect\n0.079494 0.079494 0.136794 Yb\n0.150263 0.150263 0.562422 Yb\n0.920506 0.920506 0.863206 Yb\n0.849737 0.849737 0.437578 Yb\n0.723992 0.723992 0.888639 Mn\n0.276008 0.276008 0.111361 Mn\n0.570756 0.570756 0.838646 Sn\n0.695939 0.695939 0.255899 Sn\n0.500000 0.500000 0.500000 Sn\n0.429244 0.429244 0.161354 Sn\n0.304061 0.304061 0.744101 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Yb",
"Mn",
"Sn"
],
"chemical_system": "Mn-Sn-Yb",
"density": 8.17123149701394,
"density_atomic": 0.03878595329222986,
"volume": 283.60782877041396,
"volume_molar": 15.526602413576459,
"formula_full": "Yb4 Mn2 Sn5",
"formula_reduced": "Yb4Mn2Sn5",
"formula_anonymous": "A2B4C5",
"energy": -49.13647216,
"energy_per_atom": -4.466952014545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.13647216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.14347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.750000Z",
"spacegroup": 12
},
{
"id": "mp-792972",
"created_at": "2022-09-04T14:48:08.378571Z",
"structure_string": "Mn3 Cu2 Sn1 P6 O24\n1.0\n7.464026 -4.276718 0.000000\n7.464026 4.276718 0.000000\n5.013564 0.000000 6.990435\nMn Cu Sn P O\n3 2 1 6 24\ndirect\n0.143266 0.143266 0.143266 Mn\n0.357238 0.357238 0.357238 Mn\n0.642607 0.642607 0.642607 Mn\n0.002444 0.002444 0.002444 Cu\n0.499495 0.499495 0.499495 Cu\n0.857284 0.857284 0.857284 Sn\n0.043459 0.452541 0.747388 P\n0.452541 0.747388 0.043459 P\n0.747388 0.043459 0.452541 P\n0.962328 0.535806 0.254971 P\n0.254971 0.962328 0.535806 P\n0.535806 0.254971 0.962328 P\n0.502006 0.309704 0.124002 O\n0.124002 0.502006 0.309704 O\n0.258669 0.916037 0.059439 O\n0.309704 0.124002 0.502006 O\n0.611079 0.800418 0.019824 O\n0.437297 0.578490 0.240306 O\n0.916037 0.059439 0.258669 O\n0.578490 0.240306 0.437297 O\n0.991934 0.380602 0.195592 O\n0.240306 0.437297 0.578490 O\n0.947644 0.734762 0.089000 O\n0.195592 0.991934 0.380602 O\n0.800418 0.019824 0.611079 O\n0.059439 0.258669 0.916037 O\n0.765255 0.552156 0.420991 O\n0.019824 0.611079 0.800418 O\n0.420991 0.765255 0.552156 O\n0.089000 0.947644 0.734762 O\n0.552156 0.420991 0.765255 O\n0.380602 0.195592 0.991934 O\n0.696521 0.879555 0.489887 O\n0.734762 0.089000 0.947644 O\n0.879555 0.489887 0.696521 O\n0.489887 0.696521 0.879555 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Cu",
"Sn",
"P",
"O"
],
"chemical_system": "Cu-Mn-O-P-Sn",
"density": 3.6479936277047615,
"density_atomic": 0.08066488987300216,
"volume": 446.2908219013002,
"volume_molar": 7.465628192738113,
"formula_full": "Mn3 Cu2 Sn1 P6 O24",
"formula_reduced": "Mn3Cu2Sn(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -271.07933621,
"energy_per_atom": -7.529981561388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.58733621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8295972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.350000Z",
"spacegroup": 146
},
{
"id": "mp-1211940",
"created_at": "2022-09-04T14:48:08.412036Z",
"structure_string": "K8 Li8 W8 O40\n1.0\n7.733018 0.000000 0.000000\n0.000000 10.991453 0.000000\n0.000000 0.000000 12.659719\nK Li W O\n8 8 8 40\ndirect\n0.194368 0.795707 0.872687 K\n0.805632 0.204293 0.127313 K\n0.305632 0.295707 0.127313 K\n0.805632 0.704293 0.372687 K\n0.694368 0.704293 0.872687 K\n0.194368 0.295707 0.627313 K\n0.694368 0.204293 0.627313 K\n0.305632 0.795707 0.372687 K\n0.008943 0.582093 0.674658 Li\n0.991057 0.417907 0.325342 Li\n0.491057 0.082093 0.325342 Li\n0.991057 0.917907 0.174658 Li\n0.508943 0.917907 0.674658 Li\n0.008943 0.082093 0.825342 Li\n0.508943 0.417907 0.825342 Li\n0.491057 0.582093 0.174658 Li\n0.438070 0.621910 0.624187 W\n0.561930 0.378090 0.375813 W\n0.061930 0.121910 0.375813 W\n0.561930 0.878090 0.124187 W\n0.938070 0.878090 0.624187 W\n0.438070 0.121910 0.875813 W\n0.938070 0.378090 0.875813 W\n0.061930 0.621910 0.124187 W\n0.222735 0.561881 0.597896 O\n0.777265 0.438119 0.402104 O\n0.277265 0.061881 0.402104 O\n0.777265 0.938119 0.097896 O\n0.722735 0.938119 0.597896 O\n0.222735 0.061881 0.902104 O\n0.722735 0.438119 0.902104 O\n0.277265 0.561881 0.097896 O\n0.036215 0.834329 0.501456 O\n0.963785 0.165671 0.498544 O\n0.463785 0.334329 0.498544 O\n0.963785 0.665671 0.001456 O\n0.536215 0.665671 0.501456 O\n0.036215 0.334329 0.998544 O\n0.536215 0.165671 0.998544 O\n0.463785 0.834329 0.001456 O\n0.069713 0.988965 0.696998 O\n0.930287 0.011035 0.303002 O\n0.430287 0.488965 0.303002 O\n0.930287 0.511035 0.196998 O\n0.569713 0.511035 0.696998 O\n0.069713 0.488965 0.803002 O\n0.569713 0.011035 0.803002 O\n0.430287 0.988965 0.196998 O\n0.341168 0.546856 0.890652 O\n0.658832 0.453144 0.109348 O\n0.158832 0.046856 0.109348 O\n0.658832 0.953144 0.390652 O\n0.841168 0.953144 0.890652 O\n0.341168 0.046856 0.609348 O\n0.841168 0.453144 0.609348 O\n0.158832 0.546856 0.390652 O\n0.421806 0.756735 0.707620 O\n0.578194 0.243265 0.292380 O\n0.078194 0.256735 0.292380 O\n0.578194 0.743265 0.207620 O\n0.921806 0.743265 0.707620 O\n0.421806 0.256735 0.792380 O\n0.921806 0.243265 0.792380 O\n0.078194 0.756735 0.207620 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Li",
"W",
"O"
],
"chemical_system": "K-Li-O-W",
"density": 3.825597297012046,
"density_atomic": 0.059477373188317036,
"volume": 1076.039451126455,
"volume_molar": 10.12509537186977,
"formula_full": "K8 Li8 W8 O40",
"formula_reduced": "KLiWO5",
"formula_anonymous": "ABCD5",
"energy": -438.22938358,
"energy_per_atom": -6.8473341184375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.24538358,
"band_gap": 0.7030999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0028141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.055000Z",
"spacegroup": 61
},
{
"id": "mp-1228906",
"created_at": "2022-09-04T14:48:08.415784Z",
"structure_string": "Al1 Cr1 Fe2\n1.0\n2.822781 0.000000 0.000000\n0.000000 2.822781 0.000000\n0.000000 0.000000 5.725798\nAl Cr Fe\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.241164 Fe\n0.500000 0.500000 0.758836 Fe\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Cr",
"Fe"
],
"chemical_system": "Al-Cr-Fe",
"density": 6.939620028014657,
"density_atomic": 0.08767375303102246,
"volume": 45.623688523800745,
"volume_molar": 6.868806857018118,
"formula_full": "Al1 Cr1 Fe2",
"formula_reduced": "AlCrFe2",
"formula_anonymous": "ABC2",
"energy": -30.96678244,
"energy_per_atom": -7.74169561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.96678244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0409318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.623000Z",
"spacegroup": 123
},
{
"id": "mp-14504",
"created_at": "2022-09-04T14:48:08.440481Z",
"structure_string": "Hf24 Cr20 Si28\n1.0\n5.092434 0.000000 0.000000\n0.000000 13.223981 0.000000\n0.000000 0.000000 16.292642\nHf Cr Si\n24 20 28\ndirect\n0.250000 0.181744 0.289957 Hf\n0.750000 0.818256 0.710043 Hf\n0.750000 0.681744 0.210043 Hf\n0.250000 0.318256 0.789957 Hf\n0.250000 0.817420 0.149590 Hf\n0.750000 0.182580 0.850410 Hf\n0.750000 0.317420 0.350410 Hf\n0.250000 0.682580 0.649590 Hf\n0.250000 0.968007 0.676130 Hf\n0.750000 0.031993 0.323870 Hf\n0.750000 0.468007 0.823870 Hf\n0.250000 0.531993 0.176130 Hf\n0.250000 0.731060 0.443522 Hf\n0.750000 0.268940 0.556478 Hf\n0.750000 0.231060 0.056478 Hf\n0.250000 0.768940 0.943522 Hf\n0.250000 0.971000 0.437632 Hf\n0.750000 0.029000 0.562368 Hf\n0.750000 0.471000 0.062368 Hf\n0.250000 0.529000 0.937632 Hf\n0.250000 0.350184 0.464904 Hf\n0.750000 0.649816 0.535096 Hf\n0.750000 0.850184 0.035096 Hf\n0.250000 0.149816 0.964904 Hf\n0.250000 0.144219 0.563677 Cr\n0.750000 0.855781 0.436323 Cr\n0.750000 0.644219 0.936323 Cr\n0.250000 0.355781 0.063677 Cr\n0.500507 0.161339 0.685465 Cr\n0.000507 0.838661 0.314535 Cr\n0.499493 0.661339 0.814535 Cr\n0.999493 0.338661 0.185465 Cr\n0.499493 0.838661 0.314535 Cr\n0.999493 0.161339 0.685465 Cr\n0.500507 0.338661 0.185465 Cr\n0.000507 0.661339 0.814535 Cr\n0.512962 0.039676 0.130204 Cr\n0.012962 0.960324 0.869796 Cr\n0.487038 0.539676 0.369796 Cr\n0.987038 0.460324 0.630204 Cr\n0.487038 0.960324 0.869796 Cr\n0.987038 0.039676 0.130204 Cr\n0.512962 0.460324 0.630204 Cr\n0.012962 0.539676 0.369796 Cr\n0.496403 0.840867 0.561539 Si\n0.996403 0.159133 0.438461 Si\n0.503597 0.340867 0.938461 Si\n0.003597 0.659133 0.061539 Si\n0.503597 0.159133 0.438461 Si\n0.003597 0.840867 0.561539 Si\n0.496403 0.659133 0.061539 Si\n0.996403 0.340867 0.938461 Si\n0.250000 0.979974 0.258102 Si\n0.750000 0.020026 0.741898 Si\n0.750000 0.479974 0.241898 Si\n0.250000 0.520026 0.758102 Si\n0.250000 0.818942 0.785336 Si\n0.750000 0.181058 0.214664 Si\n0.750000 0.318942 0.714664 Si\n0.250000 0.681058 0.285336 Si\n0.250000 0.193921 0.125346 Si\n0.750000 0.806079 0.874654 Si\n0.750000 0.693921 0.374654 Si\n0.250000 0.306079 0.625346 Si\n0.250000 0.107223 0.805063 Si\n0.750000 0.892777 0.194937 Si\n0.750000 0.607223 0.694937 Si\n0.250000 0.392777 0.305063 Si\n0.250000 0.951686 0.015368 Si\n0.750000 0.048314 0.984632 Si\n0.750000 0.451686 0.484632 Si\n0.250000 0.548314 0.515368 Si\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Hf",
"Cr",
"Si"
],
"chemical_system": "Cr-Hf-Si",
"density": 9.24733453752049,
"density_atomic": 0.06562258830574606,
"volume": 1097.1831782151073,
"volume_molar": 9.176932692660474,
"formula_full": "Hf24 Cr20 Si28",
"formula_reduced": "Hf6Cr5Si7",
"formula_anonymous": "A5B6C7",
"energy": -627.2596718699999,
"energy_per_atom": -8.711939887083332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -629.24767187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.038000Z",
"spacegroup": 62
},
{
"id": "mp-1041163",
"created_at": "2022-09-04T14:48:08.454571Z",
"structure_string": "Ho2 Zn2 Fe4 O12\n1.0\n5.210537 0.000000 0.000000\n0.000000 5.446791 0.000000\n0.000000 0.000000 7.619791\nHo Zn Fe O\n2 2 4 12\ndirect\n0.016981 0.682043 0.000000 Ho\n0.516981 0.317957 0.500000 Ho\n0.490942 0.212134 0.000000 Zn\n0.990942 0.787866 0.500000 Zn\n0.000986 0.237847 0.750034 Fe\n0.000986 0.237847 0.249966 Fe\n0.500986 0.762153 0.250034 Fe\n0.500986 0.762153 0.749966 Fe\n0.107891 0.199256 0.500000 O\n0.195324 0.945047 0.811714 O\n0.195324 0.945047 0.188286 O\n0.309249 0.438598 0.810938 O\n0.309249 0.438598 0.189062 O\n0.371897 0.713727 0.500000 O\n0.607891 0.800744 0.000000 O\n0.695324 0.054953 0.311714 O\n0.695324 0.054953 0.688286 O\n0.809249 0.561402 0.689062 O\n0.809249 0.561402 0.310938 O\n0.871897 0.286273 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ho",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-Ho-O-Zn",
"density": 6.72686094967423,
"density_atomic": 0.09248339007555291,
"volume": 216.25504843260288,
"volume_molar": 6.51159170860876,
"formula_full": "Ho2 Zn2 Fe4 O12",
"formula_reduced": "HoZn(FeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -147.57938029,
"energy_per_atom": -7.378969014499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.31138029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9998473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.599000Z",
"spacegroup": 31
},
{
"id": "mp-545541",
"created_at": "2022-09-04T14:48:08.467418Z",
"structure_string": "Na4 C1 O4\n1.0\n3.834697 3.501767 0.000000\n-3.834697 3.501767 0.000000\n0.000000 1.720705 5.156170\nNa C O\n4 1 4\ndirect\n0.470124 0.906736 0.551296 Na\n0.615556 0.030080 0.036534 Na\n0.906736 0.470124 0.551296 Na\n0.030080 0.615556 0.036534 Na\n0.012677 0.012677 0.463732 C\n0.853516 0.158678 0.316882 O\n0.820226 0.820226 0.708951 O\n0.172646 0.172646 0.556337 O\n0.158678 0.853516 0.316882 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Na",
"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 2.0141810945507777,
"density_atomic": 0.06499306026989694,
"volume": 138.47632289702415,
"volume_molar": 9.265821204589894,
"formula_full": "Na4 C1 O4",
"formula_reduced": "Na4CO4",
"formula_anonymous": "AB4C4",
"energy": -48.54104956,
"energy_per_atom": -5.393449951111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.79304956,
"band_gap": 1.5571,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.755000Z",
"spacegroup": 8
},
{
"id": "mp-572728",
"created_at": "2022-09-04T14:48:08.341679Z",
"structure_string": "Cs2 V4 I6 O26\n1.0\n0.000000 0.000000 -8.216410\n-7.007200 -5.349441 -4.108205\n-7.007200 5.349441 -4.108205\nCs V I O\n2 4 6 26\ndirect\n0.621611 0.859085 0.640915 Cs\n0.121611 0.140915 0.359085 Cs\n0.751050 0.110033 0.147075 V\n0.251050 0.647075 0.610033 V\n0.008157 0.889968 0.852925 V\n0.508157 0.352925 0.389967 V\n0.114384 0.236210 0.750212 I\n0.600806 0.749788 0.263790 I\n0.614384 0.250212 0.736210 I\n0.897867 0.523859 0.976141 I\n0.397867 0.476141 0.023859 I\n0.100806 0.763790 0.249788 I\n0.442811 0.146437 0.812360 O\n0.207306 0.738425 0.761575 O\n0.901608 0.687640 0.353563 O\n0.469715 0.723626 0.482520 O\n0.690773 0.581692 0.918308 O\n0.342391 0.500000 0.500000 O\n0.598212 0.019764 0.280298 O\n0.370010 0.477269 0.226573 O\n0.969715 0.982519 0.223627 O\n0.898274 0.980236 0.719701 O\n0.942811 0.312360 0.646437 O\n0.663549 0.547112 0.253199 O\n0.963860 0.246802 0.952887 O\n0.401608 0.853562 0.187640 O\n0.190773 0.418308 0.081692 O\n0.073852 0.522731 0.773427 O\n0.163549 0.753198 0.047113 O\n0.707306 0.261575 0.238425 O\n0.175861 0.017480 0.776373 O\n0.573852 0.273427 0.022731 O\n0.098212 0.780298 0.519764 O\n0.398274 0.219701 0.480236 O\n0.675861 0.276373 0.517480 O\n0.463860 0.452888 0.746801 O\n0.870010 0.726573 0.977269 O\n0.842391 0.000000 0.000000 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Cs",
"V",
"I",
"O"
],
"chemical_system": "Cs-I-O-V",
"density": 4.439913933935637,
"density_atomic": 0.061690541614824644,
"volume": 615.977733462926,
"volume_molar": 9.761854252472379,
"formula_full": "Cs2 V4 I6 O26",
"formula_reduced": "CsV2I3O13",
"formula_anonymous": "AB2C3D13",
"energy": -233.03669748,
"energy_per_atom": -6.132544670526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.37469748000004,
"band_gap": 1.5128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0257999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.299000Z",
"spacegroup": 46
},
{
"id": "mp-1215208",
"created_at": "2022-09-04T14:48:08.346798Z",
"structure_string": "Zr1 Ti3 As2\n1.0\n-1.870256 1.870256 7.310160\n1.870256 -1.870256 7.310160\n1.870256 1.870256 -7.310160\nZr Ti As\n1 3 2\ndirect\n0.681096 0.681096 0.000000 Zr\n0.998009 0.498009 0.500000 Ti\n0.498009 0.998009 0.500000 Ti\n0.323118 0.323118 0.000000 Ti\n0.867475 0.867475 0.000000 As\n0.132294 0.132294 0.000000 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"As"
],
"chemical_system": "As-Ti-Zr",
"density": 6.245200637996397,
"density_atomic": 0.05866272906799128,
"volume": 102.27959209067616,
"volume_molar": 10.265701674090577,
"formula_full": "Zr1 Ti3 As2",
"formula_reduced": "ZrTi3As2",
"formula_anonymous": "AB2C3",
"energy": -46.91317527,
"energy_per_atom": -7.818862545000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.91317527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.169000Z",
"spacegroup": 107
},
{
"id": "mp-1247349",
"created_at": "2022-09-04T14:48:08.360130Z",
"structure_string": "Sr12 Ti8 N16\n1.0\n6.109931 0.000000 -0.000000\n0.000000 10.364181 0.000000\n-0.000000 0.000000 9.804805\nSr Ti N\n12 8 16\ndirect\n0.613755 0.157781 0.420897 Sr\n0.886245 0.842219 0.420897 Sr\n0.613755 0.342219 0.079103 Sr\n0.886245 0.657781 0.079103 Sr\n0.386245 0.842219 0.579103 Sr\n0.113755 0.157781 0.579103 Sr\n0.386245 0.657781 0.920897 Sr\n0.113755 0.342219 0.920897 Sr\n0.750000 0.500000 0.398117 Sr\n0.750000 -0.000000 0.101883 Sr\n0.250000 0.500000 0.601883 Sr\n0.250000 0.000000 0.898117 Sr\n0.750000 0.500000 0.732747 Ti\n0.750000 0.000000 0.767253 Ti\n0.250000 0.500000 0.267253 Ti\n0.250000 -0.000000 0.232747 Ti\n0.631274 0.250000 0.750000 Ti\n0.868726 0.750000 0.750000 Ti\n0.368726 0.750000 0.250000 Ti\n0.131274 0.250000 0.250000 Ti\n0.828235 0.348528 0.624161 N\n0.671765 0.651472 0.624161 N\n0.828235 0.151472 0.875839 N\n0.671765 0.848528 0.875839 N\n0.171765 0.651472 0.375839 N\n0.328235 0.348528 0.375839 N\n0.171765 0.848528 0.124161 N\n0.328235 0.151472 0.124161 N\n0.505467 0.417037 0.831232 N\n0.994533 0.582963 0.831232 N\n0.505467 0.082963 0.668768 N\n0.994533 0.917037 0.668768 N\n0.494533 0.582963 0.168768 N\n0.005467 0.417037 0.168768 N\n0.494533 0.917037 0.331232 N\n0.005467 0.082963 0.331232 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Ti",
"N"
],
"chemical_system": "N-Sr-Ti",
"density": 4.4355749146640475,
"density_atomic": 0.05798187367150074,
"volume": 620.8836955487129,
"volume_molar": 10.386247250509264,
"formula_full": "Sr12 Ti8 N16",
"formula_reduced": "Sr3(TiN2)2",
"formula_anonymous": "A2B3C4",
"energy": -260.15739425,
"energy_per_atom": -7.226594284722221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.38139425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9752652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.157000Z",
"spacegroup": 52
},
{
"id": "mp-1218314",
"created_at": "2022-09-04T14:48:08.363937Z",
"structure_string": "Sr1 La3 Mn2 Cr2 O12\n1.0\n5.490697 0.000000 0.000000\n0.100270 5.590951 0.000000\n0.136806 0.046139 7.934739\nSr La Mn Cr O\n1 3 2 2 12\ndirect\n0.499545 0.996423 0.747563 Sr\n0.000685 0.504906 0.251188 La\n0.500635 0.000964 0.253665 La\n0.998584 0.496806 0.747849 La\n0.999897 0.999596 0.500765 Mn\n0.500324 0.500871 0.999320 Mn\n0.000922 0.000682 0.998779 Cr\n0.499668 0.499601 0.500946 Cr\n0.277069 0.786030 0.522809 O\n0.776860 0.288284 0.037114 O\n0.220806 0.287613 0.465705 O\n0.715046 0.770581 0.973639 O\n0.000758 0.935551 0.243560 O\n0.502736 0.443325 0.757479 O\n0.786060 0.705730 0.525101 O\n0.284409 0.227997 0.041440 O\n0.999887 0.071697 0.755575 O\n0.497655 0.565763 0.244369 O\n0.723774 0.214257 0.461878 O\n0.214680 0.703321 0.971258 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mn-O-Sr",
"density": 6.204959135019199,
"density_atomic": 0.08210775646834174,
"volume": 243.58234666552352,
"volume_molar": 7.334435891354498,
"formula_full": "Sr1 La3 Mn2 Cr2 O12",
"formula_reduced": "SrLa3Mn2Cr2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -172.44811288,
"energy_per_atom": -8.622405644,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.87011288,
"band_gap": 0.0989000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.000207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.867000Z",
"spacegroup": 1
}
]
}