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=10418",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=10416",
"results": [
{
"id": "mp-653697",
"created_at": "2022-09-04T14:46:19.043656Z",
"structure_string": "Ta8 Co16 Te16\n1.0\n6.550938 0.000000 0.000000\n0.000000 6.575380 0.000000\n0.000000 0.000000 18.110230\nTa Co Te\n8 16 16\ndirect\n0.349530 0.750000 0.724208 Ta\n0.650470 0.250000 0.275792 Ta\n0.651000 0.750000 0.264513 Ta\n0.849530 0.250000 0.775792 Ta\n0.151000 0.250000 0.235487 Ta\n0.849000 0.750000 0.764513 Ta\n0.349000 0.250000 0.735487 Ta\n0.150470 0.750000 0.224208 Ta\n0.044169 0.467359 0.682034 Co\n0.044169 0.032641 0.682034 Co\n0.654117 0.465909 0.682019 Co\n0.455831 0.467359 0.182034 Co\n0.654117 0.034091 0.682019 Co\n0.544169 0.967359 0.817966 Co\n0.544169 0.532641 0.817966 Co\n0.955831 0.967359 0.317966 Co\n0.154117 0.534091 0.817981 Co\n0.345883 0.965909 0.317981 Co\n0.845883 0.034091 0.182019 Co\n0.845883 0.465909 0.182019 Co\n0.455831 0.032641 0.182034 Co\n0.154117 0.965909 0.817981 Co\n0.955831 0.532641 0.317966 Co\n0.345883 0.534091 0.317981 Co\n0.152995 0.250000 0.391301 Te\n0.652995 0.750000 0.108699 Te\n0.849292 0.502917 0.905012 Te\n0.347005 0.250000 0.891301 Te\n0.350409 0.750000 0.910161 Te\n0.149591 0.750000 0.410161 Te\n0.649591 0.250000 0.089839 Te\n0.650708 0.502917 0.405012 Te\n0.847005 0.750000 0.608699 Te\n0.349292 0.497083 0.594988 Te\n0.650708 0.997083 0.405012 Te\n0.849292 0.997083 0.905012 Te\n0.349292 0.002917 0.594988 Te\n0.150708 0.002917 0.094988 Te\n0.150708 0.497083 0.094988 Te\n0.850409 0.250000 0.589839 Te\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ta",
"Co",
"Te"
],
"chemical_system": "Co-Ta-Te",
"density": 9.434344360227957,
"density_atomic": 0.051275709680942826,
"volume": 780.096467682171,
"volume_molar": 11.74462683690206,
"formula_full": "Ta8 Co16 Te16",
"formula_reduced": "Ta(CoTe)2",
"formula_anonymous": "AB2C2",
"energy": -278.42422738,
"energy_per_atom": -6.9606056845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.67222738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.398000Z",
"spacegroup": 62
},
{
"id": "mp-1208431",
"created_at": "2022-09-04T14:44:28.975335Z",
"structure_string": "Ta8 Co2\n1.0\n-4.601562 -4.601562 0.000000\n-4.601562 0.000000 -4.601562\n0.000000 -4.601562 -4.601562\nTa Co\n8 2\ndirect\n0.608804 0.608804 0.608804 Ta\n0.173589 0.608804 0.608804 Ta\n0.608804 0.173589 0.608804 Ta\n0.576411 0.141196 0.141196 Ta\n0.141196 0.141196 0.141196 Ta\n0.608804 0.608804 0.173589 Ta\n0.141196 0.576411 0.141196 Ta\n0.141196 0.141196 0.576411 Ta\n0.000000 0.000000 0.000000 Co\n0.750000 0.750000 0.750000 Co\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ta",
"Co"
],
"chemical_system": "Co-Ta",
"density": 13.339584755832204,
"density_atomic": 0.05131616235430427,
"volume": 194.87037886731653,
"volume_molar": 11.735368514935095,
"formula_full": "Ta8 Co2",
"formula_reduced": "Ta4Co",
"formula_anonymous": "AB4",
"energy": -98.70282451,
"energy_per_atom": -9.870282451,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.70282451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1402331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.203000Z",
"spacegroup": 227
},
{
"id": "mp-1103012",
"created_at": "2022-09-04T14:44:43.738226Z",
"structure_string": "Ta8 Co2 P2\n1.0\n6.133314 0.000000 0.000000\n0.000000 6.133314 0.000000\n0.000000 0.000000 5.011085\nTa Co P\n8 2 2\ndirect\n0.667286 0.159126 0.500000 Ta\n0.332714 0.840874 0.500000 Ta\n0.840874 0.667286 0.500000 Ta\n0.159126 0.332714 0.500000 Ta\n0.332714 0.159126 0.000000 Ta\n0.667286 0.840874 0.000000 Ta\n0.159126 0.667286 0.000000 Ta\n0.840874 0.332714 0.000000 Ta\n0.000000 0.000000 0.250000 Co\n0.000000 0.000000 0.750000 Co\n0.500000 0.500000 0.250000 P\n0.500000 0.500000 0.750000 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Co",
"P"
],
"chemical_system": "Co-P-Ta",
"density": 14.335750309871473,
"density_atomic": 0.063658892380668,
"volume": 188.50469355078147,
"volume_molar": 9.460014987362252,
"formula_full": "Ta8 Co2 P2",
"formula_reduced": "Ta4CoP",
"formula_anonymous": "ABC4",
"energy": -125.44515393,
"energy_per_atom": -10.4537628275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.44515393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0122722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.385000Z",
"spacegroup": 124
},
{
"id": "mp-1102370",
"created_at": "2022-09-04T14:43:59.027688Z",
"structure_string": "Ta8 Co4\n1.0\n2.483746 -4.301974 0.000000\n2.483746 4.301974 0.000000\n0.000000 0.000000 8.999531\nTa Co\n8 4\ndirect\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.652294 0.652294 0.750000 Ta\n0.347706 0.000000 0.750000 Ta\n0.000000 0.347706 0.750000 Ta\n0.347706 0.347706 0.250000 Ta\n0.652294 0.000000 0.250000 Ta\n0.000000 0.652294 0.250000 Ta\n0.666667 0.333333 0.500000 Co\n0.333333 0.666667 0.500000 Co\n0.333333 0.666667 0.000000 Co\n0.666667 0.333333 0.000000 Co\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ta",
"Co"
],
"chemical_system": "Co-Ta",
"density": 14.534157680101218,
"density_atomic": 0.06239595139634721,
"volume": 192.3201703228217,
"volume_molar": 9.651492805593392,
"formula_full": "Ta8 Co4",
"formula_reduced": "Ta2Co",
"formula_anonymous": "AB2",
"energy": -120.65736166,
"energy_per_atom": -10.054780138333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.65736166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017043,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.510000Z",
"spacegroup": 193
},
{
"id": "mp-31517",
"created_at": "2022-09-04T14:44:42.603555Z",
"structure_string": "Ta8 Co4 O24\n1.0\n4.804876 -0.000058 -0.000269\n-0.000458 -4.804289 9.205171\n0.000117 -9.610593 -0.001050\nTa Co O\n8 4 24\ndirect\n0.500087 0.169312 0.165329 Ta\n0.500020 0.169295 0.665409 Ta\n0.000043 0.669278 0.165400 Ta\n0.999950 0.669277 0.665346 Ta\n0.499913 0.830688 0.834671 Ta\n0.499980 0.830705 0.334591 Ta\n0.000050 0.330723 0.334654 Ta\n0.999957 0.330722 0.834600 Ta\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.188442 0.500020 0.844229 O\n0.188451 0.499979 0.344213 O\n0.811559 0.499980 0.155771 O\n0.811549 0.500021 0.655787 O\n0.311547 0.000021 0.344229 O\n0.311552 0.999976 0.844218 O\n0.688448 0.000024 0.155782 O\n0.688453 0.999979 0.655771 O\n0.204473 0.176516 0.014015 O\n0.204666 0.176606 0.514004 O\n0.795450 0.176557 0.309440 O\n0.795205 0.176650 0.809268 O\n0.295317 0.676615 0.014010 O\n0.295487 0.676532 0.514032 O\n0.704532 0.676554 0.809462 O\n0.704733 0.676624 0.309306 O\n0.795526 0.823484 0.985984 O\n0.795334 0.823394 0.485996 O\n0.204550 0.823443 0.690560 O\n0.204795 0.823350 0.190732 O\n0.704683 0.323385 0.985990 O\n0.704513 0.323468 0.485968 O\n0.295468 0.323446 0.190538 O\n0.295267 0.323376 0.690694 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Co",
"O"
],
"chemical_system": "Co-O-Ta",
"density": 8.075397481002778,
"density_atomic": 0.08468636819553609,
"volume": 425.0979321356421,
"volume_molar": 7.111109955849346,
"formula_full": "Ta8 Co4 O24",
"formula_reduced": "Ta2CoO6",
"formula_anonymous": "AB2C6",
"energy": -346.94102978,
"energy_per_atom": -9.637250827222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.90102978,
"band_gap": 2.004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.843000Z",
"spacegroup": 136
},
{
"id": "mp-1192706",
"created_at": "2022-09-04T14:43:41.242405Z",
"structure_string": "Ta8 Co8 Si14\n1.0\n-6.273519 6.273519 2.489833\n6.273519 -6.273519 2.489833\n6.273519 6.273519 -2.489833\nTa Co Si\n8 8 14\ndirect\n0.133733 0.133733 0.267466 Ta\n0.866267 0.866267 0.732534 Ta\n0.866267 0.133733 0.000000 Ta\n0.133733 0.866267 0.000000 Ta\n0.500000 0.310135 0.810135 Ta\n0.500000 0.689865 0.189865 Ta\n0.689865 0.500000 0.189865 Ta\n0.310135 0.500000 0.810135 Ta\n0.398642 0.898642 0.797284 Co\n0.101358 0.601358 0.202716 Co\n0.101358 0.898642 0.500000 Co\n0.398642 0.601358 0.500000 Co\n0.601358 0.398642 0.500000 Co\n0.898642 0.101358 0.500000 Co\n0.898642 0.398642 0.797284 Co\n0.601358 0.101358 0.202716 Co\n0.500000 0.094550 0.594550 Si\n0.500000 0.905450 0.405450 Si\n0.905450 0.500000 0.405450 Si\n0.094550 0.500000 0.594550 Si\n0.751157 0.751157 0.000000 Si\n0.248843 0.248843 0.000000 Si\n0.291094 0.291094 0.582188 Si\n0.708906 0.708906 0.417812 Si\n0.708906 0.291094 0.000000 Si\n0.291094 0.708906 0.000000 Si\n0.000000 0.296483 0.296483 Si\n0.000000 0.703517 0.703517 Si\n0.703517 0.000000 0.703517 Si\n0.296483 0.000000 0.296483 Si\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ta",
"Co",
"Si"
],
"chemical_system": "Co-Si-Ta",
"density": 9.79558581895613,
"density_atomic": 0.07653650198162278,
"volume": 391.96983430472585,
"volume_molar": 7.868325052856454,
"formula_full": "Ta8 Co8 Si14",
"formula_reduced": "Ta4Co4Si7",
"formula_anonymous": "A4B4C7",
"energy": -245.72041888000004,
"energy_per_atom": -8.190680629333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.71441888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.841000Z",
"spacegroup": 139
},
{
"id": "mp-1208441",
"created_at": "2022-09-04T14:40:53.600658Z",
"structure_string": "Ta8 Cr2\n1.0\n-4.618798 -4.618798 0.000000\n-4.618798 0.000000 -4.618798\n0.000000 -4.618798 -4.618798\nTa Cr\n8 2\ndirect\n0.606636 0.606636 0.606636 Ta\n0.180093 0.606636 0.606636 Ta\n0.606636 0.180093 0.606636 Ta\n0.569907 0.143364 0.143364 Ta\n0.143364 0.143364 0.143364 Ta\n0.606636 0.606636 0.180093 Ta\n0.143364 0.569907 0.143364 Ta\n0.143364 0.143364 0.569907 Ta\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Cr\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ta",
"Cr"
],
"chemical_system": "Cr-Ta",
"density": 13.073896275048847,
"density_atomic": 0.05074381289894277,
"volume": 197.06836023369357,
"volume_molar": 11.86773404669689,
"formula_full": "Ta8 Cr2",
"formula_reduced": "Ta4Cr",
"formula_anonymous": "AB4",
"energy": -100.37216048000002,
"energy_per_atom": -10.037216048000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.37216048000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3848739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.590000Z",
"spacegroup": 227
},
{
"id": "mp-1208377",
"created_at": "2022-09-04T14:41:26.376011Z",
"structure_string": "Ta8 Cr2 Se16\n1.0\n3.448277 -5.972590 0.000000\n3.448277 5.972590 0.000000\n0.000000 0.000000 12.674745\nTa Cr Se\n8 2 16\ndirect\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.504707 0.009414 0.250000 Ta\n0.495293 0.990586 0.750000 Ta\n0.990586 0.495293 0.250000 Ta\n0.009414 0.504707 0.750000 Ta\n0.504707 0.495293 0.250000 Ta\n0.495293 0.504707 0.750000 Ta\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.615115 Se\n0.666667 0.333333 0.384885 Se\n0.666667 0.333333 0.115115 Se\n0.333333 0.666667 0.884885 Se\n0.166174 0.332348 0.116924 Se\n0.833826 0.667652 0.883076 Se\n0.667652 0.833826 0.116924 Se\n0.833826 0.667652 0.616924 Se\n0.332348 0.166174 0.883076 Se\n0.166174 0.332348 0.383076 Se\n0.166174 0.833826 0.116924 Se\n0.332348 0.166174 0.616924 Se\n0.833826 0.166174 0.883076 Se\n0.667652 0.833826 0.383076 Se\n0.833826 0.166174 0.616924 Se\n0.166174 0.833826 0.383076 Se\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"Se"
],
"chemical_system": "Cr-Se-Ta",
"density": 8.953306065616795,
"density_atomic": 0.049801138755206885,
"volume": 522.0764153165395,
"volume_molar": 12.092375617355467,
"formula_full": "Ta8 Cr2 Se16",
"formula_reduced": "Ta4CrSe8",
"formula_anonymous": "AB4C8",
"energy": -197.94216204,
"energy_per_atom": -7.613160078461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.39016204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3168017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.468000Z",
"spacegroup": 194
},
{
"id": "mp-1173149",
"created_at": "2022-09-04T14:41:15.543902Z",
"structure_string": "Ta8 Cr3 O24\n1.0\n9.572658 0.003979 0.006564\n4.788790 4.795580 0.000150\n-0.005294 0.006633 9.222009\nTa Cr O\n8 3 24\ndirect\n0.000576 0.501227 0.170283 Ta\n0.999868 0.001630 0.330550 Ta\n0.500981 0.998282 0.010678 Ta\n0.501161 0.998511 0.637972 Ta\n0.500344 0.499213 0.829300 Ta\n0.499889 0.499433 0.192204 Ta\n0.999869 0.999051 0.665899 Ta\n0.001125 0.497413 0.836188 Ta\n0.000143 0.999893 0.998694 Cr\n0.999971 0.500190 0.503316 Cr\n0.499974 0.500121 0.498915 Cr\n0.000618 0.691093 0.997804 O\n0.000953 0.698587 0.330722 O\n0.000076 0.700876 0.672152 O\n0.301165 0.197995 0.834924 O\n0.288661 0.210370 0.145621 O\n0.287042 0.212214 0.516661 O\n0.191388 0.809692 0.500173 O\n0.200050 0.800905 0.826123 O\n0.196090 0.804784 0.171389 O\n0.498435 0.310995 0.333621 O\n0.499930 0.302015 0.673534 O\n0.499024 0.304115 0.994993 O\n0.500616 0.696184 0.994993 O\n0.500709 0.689324 0.333130 O\n0.501527 0.696216 0.673561 O\n0.800574 0.198810 0.826783 O\n0.803678 0.195399 0.171565 O\n0.808495 0.190788 0.499986 O\n0.712588 0.788414 0.514695 O\n0.697173 0.803659 0.834825 O\n0.711138 0.790175 0.146269 O\n0.999274 0.302410 0.330487 O\n0.998417 0.300225 0.672042 O\n0.998457 0.309889 0.998140 O\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 7.799187803401136,
"density_atomic": 0.0827082336252252,
"volume": 423.1743136795191,
"volume_molar": 7.281186522841308,
"formula_full": "Ta8 Cr3 O24",
"formula_reduced": "Ta8Cr3O24",
"formula_anonymous": "A3B8C24",
"energy": -350.19498942,
"energy_per_atom": -10.005571126285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.70998942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0032182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.843000Z",
"spacegroup": 25
},
{
"id": "mp-863412",
"created_at": "2022-09-04T14:41:48.402768Z",
"structure_string": "Ta8 Cr3 O24\n1.0\n-3.370511 3.386865 9.284283\n3.370511 -3.386865 9.284283\n3.370511 3.386865 -9.284283\nTa Cr O\n8 3 24\ndirect\n0.323964 0.823964 0.500000 Ta\n0.152531 0.652531 0.500000 Ta\n0.500490 0.000490 0.500000 Ta\n0.084317 0.084317 0.000000 Ta\n0.914793 0.914793 0.000000 Ta\n0.422688 0.422688 0.000000 Ta\n0.834582 0.334582 0.500000 Ta\n0.672139 0.172139 0.500000 Ta\n0.252752 0.252752 0.000000 Cr\n0.742825 0.742825 0.000000 Cr\n0.000087 0.500087 0.500000 Cr\n0.489348 0.275082 0.785734 O\n0.999845 0.809369 0.809524 O\n0.164390 0.971063 0.806673 O\n0.273058 0.582350 0.690709 O\n0.447837 0.751348 0.696488 O\n0.054860 0.751348 0.303512 O\n0.891641 0.582350 0.309291 O\n0.383885 0.081264 0.302621 O\n0.217355 0.916096 0.301259 O\n0.336093 0.537012 0.200919 O\n0.678555 0.898018 0.219463 O\n0.164390 0.357718 0.193327 O\n0.336093 0.135175 0.799081 O\n0.837459 0.639122 0.801663 O\n0.678555 0.459092 0.780537 O\n0.778643 0.081264 0.697379 O\n0.614837 0.916096 0.698741 O\n0.115172 0.415032 0.700140 O\n0.951623 0.255855 0.695768 O\n0.560087 0.255855 0.304232 O\n0.714892 0.415032 0.299860 O\n0.837459 0.035796 0.198337 O\n0.999845 0.190321 0.190476 O\n0.489348 0.703614 0.214266 O\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 7.785144546698834,
"density_atomic": 0.08255930876465362,
"volume": 423.9376579541405,
"volume_molar": 7.294320713327338,
"formula_full": "Ta8 Cr3 O24",
"formula_reduced": "Ta8Cr3O24",
"formula_anonymous": "A3B8C24",
"energy": -349.11084186,
"energy_per_atom": -9.974595481714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.62584186,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.268000Z",
"spacegroup": 44
},
{
"id": "mp-779348",
"created_at": "2022-09-04T14:40:43.459805Z",
"structure_string": "Ta8 Cr4 N4 O20\n1.0\n0.000005 4.760122 0.000002\n-0.032634 0.000004 9.259250\n9.530800 0.000009 -0.033586\nTa Cr N O\n8 4 4 20\ndirect\n0.994687 0.339147 0.001504 Ta\n0.994690 0.339154 0.501513 Ta\n0.494685 0.160844 0.248492 Ta\n0.494686 0.160854 0.748493 Ta\n0.999288 0.683109 0.491138 Ta\n0.999286 0.683109 0.991153 Ta\n0.499290 0.816881 0.258858 Ta\n0.499286 0.816901 0.758853 Ta\n0.000303 0.002821 0.999119 Cr\n0.500317 0.497186 0.750888 Cr\n0.000350 0.002841 0.499104 Cr\n0.500358 0.497155 0.250888 Cr\n0.700536 0.663374 0.348212 N\n0.700539 0.663390 0.848219 N\n0.200532 0.836620 0.401784 N\n0.200528 0.836615 0.901785 N\n0.804935 0.492784 0.100404 O\n0.804932 0.492786 0.600398 O\n0.304929 0.007214 0.149603 O\n0.304933 0.007214 0.649595 O\n0.805756 0.835527 0.098970 O\n0.805764 0.835519 0.598960 O\n0.305770 0.664476 0.151033 O\n0.305775 0.664481 0.651030 O\n0.801433 0.173051 0.098775 O\n0.801437 0.173053 0.598771 O\n0.301436 0.326945 0.151228 O\n0.301434 0.326950 0.651226 O\n0.695281 0.003638 0.344634 O\n0.695285 0.003634 0.844633 O\n0.195284 0.496361 0.405366 O\n0.195286 0.496368 0.905369 O\n0.697743 0.328444 0.349645 O\n0.697743 0.328449 0.849646 O\n0.197743 0.171554 0.400355 O\n0.197742 0.171551 0.900355 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O-Ta",
"density": 8.030926459666462,
"density_atomic": 0.08570075436577929,
"volume": 420.06631407640174,
"volume_molar": 7.026940199729059,
"formula_full": "Ta8 Cr4 N4 O20",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -362.22724639,
"energy_per_atom": -10.061867955277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.04724638999994,
"band_gap": 1.2699000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.083000Z",
"spacegroup": 4
},
{
"id": "mp-756204",
"created_at": "2022-09-04T14:48:09.336658Z",
"structure_string": "Ta8 Cr4 N4 O20\n1.0\n4.760157 0.002421 -0.013906\n-0.029489 -4.732712 9.224859\n-0.004836 -9.520058 -0.028065\nTa Cr N O\n8 4 4 20\ndirect\n0.990708 0.344034 0.323351 Ta\n0.990705 0.344034 0.823350 Ta\n0.985539 0.674012 0.155752 Ta\n0.985544 0.674017 0.655753 Ta\n0.494870 0.166871 0.164009 Ta\n0.494877 0.166869 0.664015 Ta\n0.511011 0.829664 0.840686 Ta\n0.511009 0.829659 0.340692 Ta\n0.003133 0.999938 0.501591 Cr\n0.501355 0.498575 0.001370 Cr\n0.003142 0.999917 0.001622 Cr\n0.501364 0.498569 0.501376 Cr\n0.802212 0.833906 0.984140 N\n0.802219 0.833909 0.484135 N\n0.804006 0.498331 0.152829 N\n0.804014 0.498332 0.652828 N\n0.197940 0.495402 0.851258 O\n0.197930 0.495403 0.351263 O\n0.198798 0.831245 0.683801 O\n0.198805 0.831236 0.183806 O\n0.203563 0.166660 0.018468 O\n0.203562 0.166661 0.518469 O\n0.805723 0.168274 0.318698 O\n0.805725 0.168271 0.818702 O\n0.306602 0.327356 0.185803 O\n0.306600 0.327355 0.685801 O\n0.698952 0.327331 0.989618 O\n0.698955 0.327330 0.489618 O\n0.301724 0.668428 0.012191 O\n0.301719 0.668427 0.512192 O\n0.692752 0.668455 0.816623 O\n0.692752 0.668454 0.316624 O\n0.307707 0.000775 0.346303 O\n0.307720 0.000773 0.846311 O\n0.693372 0.000763 0.153474 O\n0.693387 0.000766 0.653474 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O-Ta",
"density": 8.05768686677194,
"density_atomic": 0.08598632379386369,
"volume": 418.6712306285281,
"volume_molar": 7.003603008353943,
"formula_full": "Ta8 Cr4 N4 O20",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -362.12157193,
"energy_per_atom": -10.058932553611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.94157193,
"band_gap": 1.4326000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.907000Z",
"spacegroup": 8
}
]
}