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_full&page=10412",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=10410",
"results": [
{
"id": "mp-1218053",
"created_at": "2022-09-04T14:43:43.889865Z",
"structure_string": "Ta6 Cu4 S12\n1.0\n1.681402 -8.694712 0.000000\n1.681402 8.694712 0.000000\n0.000000 0.000000 13.222370\nTa Cu S\n6 4 12\ndirect\n0.278008 0.721992 0.250892 Ta\n0.609269 0.390731 0.250159 Ta\n0.944052 0.055948 0.248836 Ta\n0.721992 0.278008 0.750892 Ta\n0.055948 0.944052 0.748836 Ta\n0.390731 0.609269 0.750159 Ta\n0.278403 0.721597 0.037577 Cu\n0.054289 0.945711 0.962450 Cu\n0.721597 0.278403 0.537577 Cu\n0.945711 0.054289 0.462450 Cu\n0.280349 0.719651 0.631471 S\n0.608139 0.391861 0.630021 S\n0.944111 0.055889 0.630918 S\n0.721462 0.278538 0.368557 S\n0.057822 0.942178 0.369189 S\n0.386129 0.613871 0.369930 S\n0.719651 0.280349 0.131471 S\n0.055889 0.944111 0.130918 S\n0.391861 0.608139 0.130021 S\n0.278538 0.721462 0.868557 S\n0.613871 0.386129 0.869930 S\n0.942178 0.057822 0.869189 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"S"
],
"chemical_system": "Cu-S-Ta",
"density": 7.407716108738143,
"density_atomic": 0.05690581118009273,
"volume": 386.6037500172957,
"volume_molar": 10.582646367945486,
"formula_full": "Ta6 Cu4 S12",
"formula_reduced": "Ta3(CuS3)2",
"formula_anonymous": "A2B3C6",
"energy": -163.00931809,
"energy_per_atom": -7.409514458636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.97331809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.292000Z",
"spacegroup": 36
},
{
"id": "mp-1218656",
"created_at": "2022-09-04T14:42:47.441552Z",
"structure_string": "Ta6 Cu4 S12\n1.0\n-1.679046 -2.908177 -0.000091\n-3.358086 -0.000003 -0.000004\n-0.000053 -0.001189 -41.741845\nTa Cu S\n6 4 12\ndirect\n0.333338 0.333330 0.257243 Ta\n0.333282 0.333360 0.581037 Ta\n0.333339 0.333330 0.914376 Ta\n0.666715 0.666643 0.076052 Ta\n0.666680 0.666662 0.419675 Ta\n0.666683 0.666658 0.752868 Ta\n0.333371 0.333311 0.186736 Cu\n0.333348 0.333324 0.510061 Cu\n0.333322 0.333338 0.843364 Cu\n0.666646 0.666678 0.146591 Cu\n0.333339 0.333330 0.113669 S\n0.333315 0.333343 0.457111 S\n0.333323 0.333338 0.790345 S\n0.666711 0.666644 0.219660 S\n0.666659 0.666672 0.542631 S\n0.666699 0.666650 0.875961 S\n0.666643 0.666678 0.294033 S\n0.666587 0.666707 0.617588 S\n0.666644 0.666676 0.950912 S\n0.333407 0.333298 0.039281 S\n0.333375 0.333315 0.383480 S\n0.333373 0.333315 0.716658 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"S"
],
"chemical_system": "Cu-S-Ta",
"density": 7.025323483664945,
"density_atomic": 0.05396828466049422,
"volume": 407.6468269910458,
"volume_molar": 11.158666238670206,
"formula_full": "Ta6 Cu4 S12",
"formula_reduced": "Ta3(CuS3)2",
"formula_anonymous": "A2B3C6",
"energy": -161.11697456,
"energy_per_atom": -7.323498843636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.08097456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.958000Z",
"spacegroup": 156
},
{
"id": "mp-542996",
"created_at": "2022-09-04T14:39:59.299597Z",
"structure_string": "Ta6 Fe16 Si7\n1.0\n0.000000 5.604143 5.604143\n5.604143 0.000000 5.604143\n5.604143 5.604143 0.000000\nTa Fe Si\n6 16 7\ndirect\n0.203593 0.796407 0.203593 Ta\n0.203593 0.796407 0.796407 Ta\n0.796407 0.203593 0.203593 Ta\n0.796407 0.796407 0.203593 Ta\n0.203593 0.203593 0.796407 Ta\n0.796407 0.203593 0.796407 Ta\n0.173241 0.173241 0.173241 Fe\n0.519722 0.826759 0.826759 Fe\n0.826759 0.519722 0.826759 Fe\n0.826759 0.826759 0.519722 Fe\n0.173241 0.480278 0.173241 Fe\n0.173241 0.173241 0.480278 Fe\n0.480278 0.173241 0.173241 Fe\n0.826759 0.826759 0.826759 Fe\n0.380251 0.380251 0.380251 Fe\n0.140754 0.619749 0.619749 Fe\n0.619749 0.140754 0.619749 Fe\n0.619749 0.619749 0.140754 Fe\n0.380251 0.859246 0.380251 Fe\n0.380251 0.380251 0.859246 Fe\n0.859246 0.380251 0.380251 Fe\n0.619749 0.619749 0.619749 Fe\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Ta",
"density": 10.263880858869365,
"density_atomic": 0.08238352614464058,
"volume": 352.012123747711,
"volume_molar": 7.309884684259498,
"formula_full": "Ta6 Fe16 Si7",
"formula_reduced": "Ta6Fe16Si7",
"formula_anonymous": "A6B7C16",
"energy": -257.56914666,
"energy_per_atom": -8.881694712413793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.06614666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.779000Z",
"spacegroup": 225
},
{
"id": "mp-1189616",
"created_at": "2022-09-04T14:42:18.027650Z",
"structure_string": "Ta6 Fe2 S12\n1.0\n2.872029 -4.974500 0.000000\n2.872029 4.974500 0.000000\n0.000000 0.000000 11.700181\nTa Fe S\n6 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.333333 0.666667 0.504406 Ta\n0.666667 0.333333 0.495594 Ta\n0.666667 0.333333 0.004406 Ta\n0.333333 0.666667 0.995594 Ta\n0.333333 0.666667 0.250000 Fe\n0.666667 0.333333 0.750000 Fe\n0.332428 0.337190 0.135065 S\n0.662810 0.995239 0.135065 S\n0.004761 0.667572 0.135065 S\n0.337190 0.332428 0.864935 S\n0.995239 0.662810 0.864935 S\n0.667572 0.004761 0.864935 S\n0.667572 0.662810 0.635065 S\n0.337190 0.004761 0.635065 S\n0.995239 0.332428 0.635065 S\n0.662810 0.667572 0.364935 S\n0.004761 0.337190 0.364935 S\n0.332428 0.995239 0.364935 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"S"
],
"chemical_system": "Fe-S-Ta",
"density": 7.858468549343043,
"density_atomic": 0.05982313437072609,
"volume": 334.3188251564903,
"volume_molar": 10.06657511905107,
"formula_full": "Ta6 Fe2 S12",
"formula_reduced": "Ta3FeS6",
"formula_anonymous": "AB3C6",
"energy": -163.52746854999998,
"energy_per_atom": -8.1763734275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.49146855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9693984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.322000Z",
"spacegroup": 182
},
{
"id": "mp-861559",
"created_at": "2022-09-04T14:43:57.569993Z",
"structure_string": "Ta6 Fe6 O24\n1.0\n-3.349142 3.349142 9.228838\n3.349142 -3.349142 9.228838\n3.349142 3.349142 -9.228838\nTa Fe O\n6 6 24\ndirect\n0.089604 0.589604 0.500000 Ta\n0.168088 0.168088 0.000000 Ta\n0.827356 0.827356 0.000000 Ta\n0.339604 0.339604 0.000000 Ta\n0.577356 0.077356 0.500000 Ta\n0.918088 0.418088 0.500000 Ta\n0.997539 0.997539 0.000000 Fe\n0.253912 0.753912 0.500000 Fe\n0.414195 0.914195 0.500000 Fe\n0.503912 0.503912 0.000000 Fe\n0.664195 0.664195 0.000000 Fe\n0.747539 0.247539 0.500000 Fe\n0.085287 0.283084 0.197797 O\n0.302643 0.001643 0.301000 O\n0.132713 0.833434 0.299279 O\n0.534155 0.833434 0.700721 O\n0.361031 0.664873 0.696157 O\n0.033084 0.335287 0.697797 O\n0.700643 0.001643 0.699000 O\n0.191662 0.499825 0.691837 O\n0.249825 0.057988 0.808163 O\n0.751643 0.552643 0.801000 O\n0.583434 0.382713 0.799279 O\n0.414873 0.218716 0.803843 O\n0.085287 0.887490 0.802203 O\n0.414873 0.611031 0.196157 O\n0.583434 0.784155 0.200721 O\n0.914590 0.114261 0.199671 O\n0.751643 0.950643 0.199000 O\n0.249825 0.441662 0.191837 O\n0.807988 0.499825 0.308163 O\n0.968716 0.664873 0.303843 O\n0.464919 0.164590 0.300329 O\n0.637490 0.335287 0.302203 O\n0.864261 0.164590 0.699671 O\n0.914590 0.714919 0.800329 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ta",
"density": 7.237528677861396,
"density_atomic": 0.08694174722753235,
"volume": 414.070353403246,
"volume_molar": 6.926638757603589,
"formula_full": "Ta6 Fe6 O24",
"formula_reduced": "TaFeO4",
"formula_anonymous": "ABC4",
"energy": -335.82950335,
"energy_per_atom": -9.328597315277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.80550335,
"band_gap": 1.8690999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0022251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.270000Z",
"spacegroup": 109
},
{
"id": "mp-1104956",
"created_at": "2022-09-04T14:46:11.512766Z",
"structure_string": "Ta6 Fe7\n1.0\n-2.431170 -4.210911 0.000000\n-4.862341 0.000000 0.000000\n-2.431170 -1.403637 -8.740902\nTa Fe\n6 7\ndirect\n0.833575 0.833575 0.499276 Ta\n0.166425 0.166425 0.500724 Ta\n0.654663 0.654663 0.036010 Ta\n0.345337 0.345337 0.963990 Ta\n0.550625 0.550625 0.348126 Ta\n0.449375 0.449375 0.651874 Ta\n0.000000 0.000000 0.000000 Fe\n0.910103 0.910103 0.775061 Fe\n0.404733 0.910103 0.775061 Fe\n0.910103 0.404733 0.775061 Fe\n0.089897 0.089897 0.224939 Fe\n0.595267 0.089897 0.224939 Fe\n0.089897 0.595267 0.224939 Fe\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Ta",
"Fe"
],
"chemical_system": "Fe-Ta",
"density": 13.700452318809546,
"density_atomic": 0.07263829233588029,
"volume": 178.96896501762257,
"volume_molar": 8.290586915443377,
"formula_full": "Ta6 Fe7",
"formula_reduced": "Ta6Fe7",
"formula_anonymous": "A6B7",
"energy": -132.95390896,
"energy_per_atom": -10.227223766153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.95390896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.4500574,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.532000Z",
"spacegroup": 166
},
{
"id": "mp-16756",
"created_at": "2022-09-04T14:46:25.773211Z",
"structure_string": "Ta6 Ga4\n1.0\n6.909537 0.000000 0.000000\n0.000000 6.909537 0.000000\n0.000000 0.000000 3.517445\nTa Ga\n6 4\ndirect\n0.824673 0.675327 0.500000 Ta\n0.324673 0.824673 0.500000 Ta\n0.175327 0.324673 0.500000 Ta\n0.675327 0.175327 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.126148 0.626148 0.000000 Ga\n0.626148 0.873852 0.000000 Ga\n0.373852 0.126148 0.000000 Ga\n0.873852 0.373852 0.000000 Ga\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ta",
"Ga"
],
"chemical_system": "Ga-Ta",
"density": 13.493439343054773,
"density_atomic": 0.05954904363525091,
"volume": 167.92880942390747,
"volume_molar": 10.112909280099853,
"formula_full": "Ta6 Ga4",
"formula_reduced": "Ta3Ga2",
"formula_anonymous": "A2B3",
"energy": -86.03877273,
"energy_per_atom": -8.603877273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.03877273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.599000Z",
"spacegroup": 127
},
{
"id": "mp-770380",
"created_at": "2022-09-04T14:39:20.626281Z",
"structure_string": "Ta6 In2 O18\n1.0\n7.490530 0.000000 0.000000\n0.000000 5.196644 0.000000\n0.000000 0.326658 8.365304\nTa In O\n6 2 18\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.493357 0.529294 0.694822 Ta\n0.006643 0.529294 0.694822 Ta\n0.993357 0.470706 0.305178 Ta\n0.506643 0.470706 0.305178 Ta\n0.250000 0.971443 0.440309 In\n0.750000 0.028557 0.559691 In\n0.250000 0.899855 0.975245 O\n0.931881 0.850832 0.785789 O\n0.568119 0.850832 0.785789 O\n0.949230 0.745067 0.471466 O\n0.550770 0.745067 0.471466 O\n0.250000 0.671811 0.650582 O\n0.945022 0.670688 0.120960 O\n0.554978 0.670688 0.120960 O\n0.250000 0.599112 0.319319 O\n0.750000 0.400888 0.680681 O\n0.054978 0.329312 0.879040 O\n0.445022 0.329312 0.879040 O\n0.750000 0.328189 0.349418 O\n0.050770 0.254933 0.528534 O\n0.449230 0.254933 0.528534 O\n0.068119 0.149168 0.214211 O\n0.431881 0.149168 0.214211 O\n0.750000 0.100145 0.024755 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ta",
"In",
"O"
],
"chemical_system": "In-O-Ta",
"density": 8.176172179177584,
"density_atomic": 0.07984654081333499,
"volume": 325.62462612854733,
"volume_molar": 7.542143590263407,
"formula_full": "Ta6 In2 O18",
"formula_reduced": "Ta3InO9",
"formula_anonymous": "AB3C9",
"energy": -244.70617324000003,
"energy_per_atom": -9.411775893846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.34017324000004,
"band_gap": 2.8473,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.794000Z",
"spacegroup": 11
},
{
"id": "mp-662572",
"created_at": "2022-09-04T14:46:54.210700Z",
"structure_string": "Ta6 In4 Cl18\n1.0\n7.869697 5.479735 0.000000\n-7.869697 5.479735 0.000000\n0.000000 4.527578 8.686140\nTa In Cl\n6 4 18\ndirect\n0.777576 0.961496 0.139104 Ta\n0.101898 0.101898 0.131646 Ta\n0.898102 0.898102 0.868354 Ta\n0.038504 0.222424 0.860896 Ta\n0.961496 0.777576 0.139104 Ta\n0.222424 0.038504 0.860896 Ta\n0.242233 0.546089 0.336838 In\n0.546089 0.242233 0.336838 In\n0.453911 0.757767 0.663162 In\n0.757767 0.453911 0.663162 In\n0.509286 0.087159 0.678191 Cl\n0.685176 0.685176 0.331607 Cl\n0.234074 0.234074 0.296370 Cl\n0.075274 0.854946 0.321251 Cl\n0.613873 0.834594 0.009322 Cl\n0.924726 0.145054 0.678749 Cl\n0.087159 0.509286 0.678191 Cl\n0.780242 0.219758 0.000000 Cl\n0.834594 0.613873 0.009322 Cl\n0.386127 0.165406 0.990678 Cl\n0.219758 0.780242 0.000000 Cl\n0.490714 0.912841 0.321809 Cl\n0.912841 0.490714 0.321809 Cl\n0.765926 0.765926 0.703630 Cl\n0.314824 0.314824 0.668393 Cl\n0.145054 0.924726 0.678749 Cl\n0.854946 0.075274 0.321251 Cl\n0.165406 0.386127 0.990678 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ta",
"In",
"Cl"
],
"chemical_system": "Cl-In-Ta",
"density": 4.838948282202729,
"density_atomic": 0.037375210116625444,
"volume": 749.15966793575,
"volume_molar": 16.112660614371233,
"formula_full": "Ta6 In4 Cl18",
"formula_reduced": "Ta3In2Cl9",
"formula_anonymous": "A2B3C9",
"energy": -158.56326294,
"energy_per_atom": -5.662973676428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.51126294,
"band_gap": 1.2972,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.784000Z",
"spacegroup": 12
},
{
"id": "mp-571499",
"created_at": "2022-09-04T14:45:03.812721Z",
"structure_string": "Ta6 Ir6\n1.0\n2.880524 0.000000 0.000000\n0.000000 4.864434 0.000000\n0.000000 0.000000 13.851607\nTa Ir\n6 6\ndirect\n0.000000 0.948795 0.750000 Ta\n0.000000 0.325439 0.914472 Ta\n0.000000 0.674561 0.414472 Ta\n0.000000 0.674561 0.085528 Ta\n0.000000 0.051205 0.250000 Ta\n0.000000 0.325439 0.585528 Ta\n0.500000 0.458628 0.750000 Ir\n0.500000 0.541372 0.250000 Ir\n0.500000 0.823329 0.918037 Ir\n0.500000 0.823329 0.581963 Ir\n0.500000 0.176671 0.081963 Ir\n0.500000 0.176671 0.418037 Ir\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ta",
"Ir"
],
"chemical_system": "Ir-Ta",
"density": 19.15566075676073,
"density_atomic": 0.06182687152546967,
"volume": 194.09036401035723,
"volume_molar": 9.740329101916744,
"formula_full": "Ta6 Ir6",
"formula_reduced": "TaIr",
"formula_anonymous": "AB",
"energy": -131.3740942,
"energy_per_atom": -10.947841183333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.3740942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.375000Z",
"spacegroup": 51
},
{
"id": "mp-1218119",
"created_at": "2022-09-04T14:44:26.693149Z",
"structure_string": "Ta6 Mn1 C3 S6\n1.0\n4.960817 2.865304 0.000000\n-4.960817 2.865304 0.000000\n0.000000 1.900044 8.716758\nTa Mn C S\n6 1 3 6\ndirect\n0.122930 0.122930 0.631773 Ta\n0.455631 0.788927 0.632401 Ta\n0.788927 0.455631 0.632401 Ta\n0.211073 0.544369 0.367599 Ta\n0.544369 0.211073 0.367599 Ta\n0.877070 0.877070 0.368227 Ta\n0.000000 0.000000 0.000000 Mn\n0.167779 0.832221 0.500000 C\n0.500000 0.500000 0.500000 C\n0.832221 0.167779 0.500000 C\n0.278793 0.278793 0.177276 S\n0.603824 0.941111 0.177722 S\n0.941111 0.603824 0.177722 S\n0.058889 0.396176 0.822278 S\n0.396176 0.058889 0.822278 S\n0.721207 0.721207 0.822724 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ta",
"Mn",
"C",
"S"
],
"chemical_system": "C-Mn-S-Ta",
"density": 9.173999093077573,
"density_atomic": 0.06456707094975057,
"volume": 247.8043337671617,
"volume_molar": 9.326953618024179,
"formula_full": "Ta6 Mn1 C3 S6",
"formula_reduced": "Ta6Mn(CS2)3",
"formula_anonymous": "AB3C6D6",
"energy": -149.83888381,
"energy_per_atom": -9.364930238125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.82088381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1198681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.276000Z",
"spacegroup": 12
},
{
"id": "mp-1247209",
"created_at": "2022-09-04T14:41:06.926055Z",
"structure_string": "Ta6 Mn2 N12\n1.0\n5.001103 0.000000 0.034407\n0.000000 7.586292 0.000000\n0.031330 0.000000 5.506323\nTa Mn N\n6 2 12\ndirect\n0.049953 0.250000 0.928985 Ta\n0.950047 0.750000 0.071015 Ta\n0.477761 0.250000 0.407182 Ta\n0.522239 0.750000 0.592818 Ta\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.841853 0.250000 0.573632 N\n0.158147 0.750000 0.426368 N\n0.671077 0.250000 0.064738 N\n0.328923 0.750000 0.935262 N\n0.189102 0.419716 0.183680 N\n0.810898 0.919716 0.816320 N\n0.810898 0.580284 0.816320 N\n0.189102 0.080284 0.183680 N\n0.330317 0.423600 0.689146 N\n0.669683 0.923600 0.310854 N\n0.669683 0.576400 0.310854 N\n0.330317 0.076400 0.689146 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"N"
],
"chemical_system": "Mn-N-Ta",
"density": 10.839518566931984,
"density_atomic": 0.09573923635973675,
"volume": 208.90076796571384,
"volume_molar": 6.290149147808139,
"formula_full": "Ta6 Mn2 N12",
"formula_reduced": "Ta3MnN6",
"formula_anonymous": "AB3C6",
"energy": -207.98098128,
"energy_per_atom": -10.399049064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.64898128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.360856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.437000Z",
"spacegroup": 11
}
]
}