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=12190",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=12188",
"results": [
{
"id": "mp-632502",
"created_at": "2022-09-04T14:41:25.814311Z",
"structure_string": "Zr8 In4 Ni8\n1.0\n7.235797 0.000000 0.000000\n0.000000 7.235797 0.000000\n0.000000 0.000000 6.701897\nZr In Ni\n8 4 8\ndirect\n0.824584 0.824584 0.000000 Zr\n0.675416 0.324584 0.500000 Zr\n0.337687 0.662313 0.000000 Zr\n0.162313 0.162313 0.500000 Zr\n0.175416 0.175416 0.000000 Zr\n0.837687 0.837687 0.500000 Zr\n0.662313 0.337687 0.000000 Zr\n0.324584 0.675416 0.500000 Zr\n0.500000 0.000000 0.750000 In\n0.500000 0.000000 0.250000 In\n0.000000 0.500000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.125159 0.874841 0.233598 Ni\n0.125159 0.874841 0.766402 Ni\n0.625159 0.625159 0.733598 Ni\n0.874841 0.125159 0.766402 Ni\n0.374841 0.374841 0.266402 Ni\n0.625159 0.625159 0.266402 Ni\n0.874841 0.125159 0.233598 Ni\n0.374841 0.374841 0.733598 Ni\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"In",
"Ni"
],
"chemical_system": "In-Ni-Zr",
"density": 7.849160211641793,
"density_atomic": 0.056997984408441636,
"volume": 350.8896008792535,
"volume_molar": 10.565532838575422,
"formula_full": "Zr8 In4 Ni8",
"formula_reduced": "Zr2InNi2",
"formula_anonymous": "AB2C2",
"energy": -135.66220621,
"energy_per_atom": -6.7831103105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.66220621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0133137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.664000Z",
"spacegroup": 136
},
{
"id": "mp-1188079",
"created_at": "2022-09-04T14:46:30.684911Z",
"structure_string": "Zr8 In4 Ni8\n1.0\n7.238733 0.000000 0.000000\n0.000000 7.238733 0.000000\n0.000000 0.000000 6.670605\nZr In Ni\n8 4 8\ndirect\n0.661284 0.338716 0.000000 Zr\n0.338716 0.661284 0.000000 Zr\n0.838716 0.838716 0.500000 Zr\n0.161284 0.161284 0.500000 Zr\n0.176920 0.176920 0.000000 Zr\n0.823080 0.823080 0.000000 Zr\n0.323080 0.676920 0.500000 Zr\n0.676920 0.323080 0.500000 Zr\n0.500000 0.000000 0.250000 In\n0.000000 0.500000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.500000 0.000000 0.750000 In\n0.375218 0.375218 0.269577 Ni\n0.624782 0.624782 0.269577 Ni\n0.124782 0.875218 0.230423 Ni\n0.875218 0.124782 0.230423 Ni\n0.624782 0.624782 0.730423 Ni\n0.375218 0.375218 0.730423 Ni\n0.124782 0.875218 0.769577 Ni\n0.875218 0.124782 0.769577 Ni\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"In",
"Ni"
],
"chemical_system": "In-Ni-Zr",
"density": 7.87958510328834,
"density_atomic": 0.05721891982738318,
"volume": 349.534735369622,
"volume_molar": 10.524736884526071,
"formula_full": "Zr8 In4 Ni8",
"formula_reduced": "Zr2InNi2",
"formula_anonymous": "AB2C2",
"energy": -135.65342093,
"energy_per_atom": -6.782671046500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.65342093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.679000Z",
"spacegroup": 136
},
{
"id": "mp-608402",
"created_at": "2022-09-04T14:44:29.374015Z",
"structure_string": "Zr8 In4 Pd8\n1.0\n8.019356 0.000000 0.000000\n0.000000 8.019356 0.000000\n0.000000 0.000000 7.250660\nZr In Pd\n8 4 8\ndirect\n0.657422 0.657422 0.500000 Zr\n0.814480 0.185520 0.500000 Zr\n0.685520 0.685520 0.000000 Zr\n0.842578 0.157422 0.000000 Zr\n0.185520 0.814480 0.500000 Zr\n0.314480 0.314480 0.000000 Zr\n0.157422 0.842578 0.000000 Zr\n0.342578 0.342578 0.500000 Zr\n0.000000 0.500000 0.250000 In\n0.500000 0.000000 0.750000 In\n0.500000 0.000000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.628016 0.371984 0.220535 Pd\n0.371984 0.628016 0.779465 Pd\n0.871984 0.871984 0.720535 Pd\n0.628016 0.371984 0.779465 Pd\n0.371984 0.628016 0.220535 Pd\n0.128016 0.128016 0.279465 Pd\n0.871984 0.871984 0.279465 Pd\n0.128016 0.128016 0.720535 Pd\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"In",
"Pd"
],
"chemical_system": "In-Pd-Zr",
"density": 7.266294461613504,
"density_atomic": 0.042891720609605645,
"volume": 466.29045689346816,
"volume_molar": 14.04033383228589,
"formula_full": "Zr8 In4 Pd8",
"formula_reduced": "Zr2InPd2",
"formula_anonymous": "AB2C2",
"energy": -130.14546291,
"energy_per_atom": -6.507273145499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.14546291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.570000Z",
"spacegroup": 136
},
{
"id": "mp-1207442",
"created_at": "2022-09-04T14:39:47.351631Z",
"structure_string": "Zr8 Ir2\n1.0\n0.000000 5.043235 5.043235\n5.043235 0.000000 5.043235\n5.043235 5.043235 0.000000\nZr Ir\n8 2\ndirect\n0.392545 0.392545 0.392545 Zr\n0.392545 0.392545 0.822364 Zr\n0.392545 0.822364 0.392545 Zr\n0.857455 0.857455 0.427636 Zr\n0.857455 0.857455 0.857455 Zr\n0.822364 0.392545 0.392545 Zr\n0.857455 0.427636 0.857455 Zr\n0.427636 0.857455 0.857455 Zr\n0.000000 0.000000 0.000000 Ir\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Zr",
"Ir"
],
"chemical_system": "Ir-Zr",
"density": 7.212150381457543,
"density_atomic": 0.038980049643819466,
"volume": 256.54148959211403,
"volume_molar": 15.449289611037857,
"formula_full": "Zr8 Ir2",
"formula_reduced": "Zr4Ir",
"formula_anonymous": "AB4",
"energy": -81.58404823,
"energy_per_atom": -8.158404823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.58404823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0699029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.332000Z",
"spacegroup": 227
},
{
"id": "mp-1015",
"created_at": "2022-09-04T14:45:03.370129Z",
"structure_string": "Zr8 Mn16\n1.0\n2.472598 -4.282665 0.000000\n2.472598 4.282665 0.000000\n0.000000 0.000000 16.415286\nZr Mn\n8 16\ndirect\n0.000000 0.000000 0.093023 Zr\n0.000000 0.000000 0.593023 Zr\n0.000000 0.000000 0.906977 Zr\n0.000000 0.000000 0.406977 Zr\n0.333333 0.666667 0.843349 Zr\n0.666667 0.333333 0.343349 Zr\n0.666667 0.333333 0.156651 Zr\n0.333333 0.666667 0.656651 Zr\n0.333333 0.666667 0.125057 Mn\n0.666667 0.333333 0.625057 Mn\n0.666667 0.333333 0.874943 Mn\n0.333333 0.666667 0.374943 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.163941 0.327883 0.250000 Mn\n0.836059 0.163941 0.750000 Mn\n0.327883 0.163941 0.750000 Mn\n0.672117 0.836059 0.250000 Mn\n0.163941 0.836059 0.250000 Mn\n0.836059 0.672117 0.750000 Mn\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zr",
"Mn"
],
"chemical_system": "Mn-Zr",
"density": 7.68431717219241,
"density_atomic": 0.06903433957401986,
"volume": 347.65306872048467,
"volume_molar": 8.723398814502966,
"formula_full": "Zr8 Mn16",
"formula_reduced": "ZrMn2",
"formula_anonymous": "AB2",
"energy": -219.38642814,
"energy_per_atom": -9.141101172499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.38642814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.2940073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.948000Z",
"spacegroup": 194
},
{
"id": "mp-1196264",
"created_at": "2022-09-04T14:42:44.653321Z",
"structure_string": "Zr8 Mn16 P12\n1.0\n6.317636 -10.942466 0.000000\n6.317636 10.942466 0.000000\n0.000000 0.000000 3.584993\nZr Mn P\n8 16 12\ndirect\n0.000000 0.171650 0.500000 Zr\n0.828350 0.828350 0.500000 Zr\n0.171650 0.000000 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.000000 0.544410 0.000000 Zr\n0.455590 0.455590 0.000000 Zr\n0.544410 0.000000 0.000000 Zr\n0.000000 0.716191 0.500000 Mn\n0.283809 0.283809 0.500000 Mn\n0.716191 0.000000 0.500000 Mn\n0.801613 0.174279 0.000000 Mn\n0.825721 0.627334 0.000000 Mn\n0.372666 0.198387 0.000000 Mn\n0.174279 0.801613 0.000000 Mn\n0.627334 0.825721 0.000000 Mn\n0.198387 0.372666 0.000000 Mn\n0.874504 0.342642 0.500000 Mn\n0.657358 0.531861 0.500000 Mn\n0.468139 0.125496 0.500000 Mn\n0.342642 0.874504 0.500000 Mn\n0.531861 0.657358 0.500000 Mn\n0.125496 0.468139 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.825967 0.000000 P\n0.174033 0.174033 0.000000 P\n0.825967 0.000000 0.000000 P\n0.679397 0.170463 0.500000 P\n0.829537 0.508934 0.500000 P\n0.491066 0.320603 0.500000 P\n0.170463 0.679397 0.500000 P\n0.508934 0.829537 0.500000 P\n0.320603 0.491066 0.500000 P\n0.000000 0.336594 0.000000 P\n0.663406 0.663406 0.000000 P\n0.336594 0.000000 0.000000 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"P"
],
"chemical_system": "Mn-P-Zr",
"density": 6.634874783608353,
"density_atomic": 0.072629722939754,
"volume": 495.6648399975561,
"volume_molar": 8.291565100689336,
"formula_full": "Zr8 Mn16 P12",
"formula_reduced": "Zr2Mn4P3",
"formula_anonymous": "A2B3C4",
"energy": -311.26222618,
"energy_per_atom": -8.646172949444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.26222618,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9733754,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.253000Z",
"spacegroup": 189
},
{
"id": "mp-1100802",
"created_at": "2022-09-04T14:47:57.762531Z",
"structure_string": "Zr8 Mn1 Cu2 P12 O48\n1.0\n9.012767 0.000000 0.000000\n-4.479849 7.860336 0.000000\n-4.499200 -2.631172 14.769885\nZr Mn Cu P O\n8 1 2 12 48\ndirect\n0.140371 0.103722 0.681465 Zr\n0.367028 0.660544 0.572535 Zr\n0.139574 0.592908 0.179243 Zr\n0.349249 0.129301 0.071756 Zr\n0.632972 0.339456 0.427465 Zr\n0.859629 0.896278 0.318535 Zr\n0.650751 0.870699 0.928244 Zr\n0.860426 0.407092 0.820757 Zr\n0.500000 0.500000 0.000000 Mn\n0.084405 0.340888 0.330005 Cu\n0.915595 0.659112 0.669995 Cu\n0.748168 0.764172 0.516749 P\n0.037336 0.623011 0.377920 P\n0.468119 0.989920 0.731381 P\n0.531881 0.010080 0.268619 P\n0.962664 0.376989 0.622080 P\n0.741345 0.276286 0.016428 P\n0.251832 0.235828 0.483251 P\n0.049225 0.140915 0.877532 P\n0.467104 0.479108 0.226792 P\n0.532896 0.520892 0.773208 P\n0.950775 0.859085 0.122468 P\n0.258655 0.723714 0.983572 P\n0.306641 0.425119 0.505161 O\n0.497010 0.619957 0.699080 O\n0.913160 0.844904 0.610013 O\n0.123122 0.520366 0.599764 O\n0.808024 0.862602 0.441774 O\n0.596214 0.779244 0.532819 O\n0.057972 0.534066 0.297406 O\n0.216076 0.698079 0.456528 O\n0.367295 0.826308 0.250244 O\n0.438823 0.891067 0.642933 O\n0.705003 0.009415 0.274830 O\n0.995875 0.231826 0.652509 O\n0.314728 0.915888 0.001493 O\n0.004125 0.768174 0.347491 O\n0.294997 0.990585 0.725170 O\n0.561177 0.108933 0.357067 O\n0.632705 0.173692 0.749756 O\n0.493469 0.101924 0.188357 O\n0.783924 0.301921 0.543472 O\n0.905180 0.364691 0.103490 O\n0.103270 0.001447 0.091432 O\n0.942028 0.465934 0.702594 O\n0.784319 0.361875 0.935442 O\n0.403786 0.220756 0.467181 O\n0.582194 0.292787 0.027593 O\n0.191976 0.137398 0.558226 O\n0.060105 0.056447 0.796333 O\n0.876878 0.479634 0.400236 O\n0.086840 0.155096 0.389987 O\n0.235843 0.223955 0.956493 O\n0.502990 0.380043 0.300920 O\n0.373283 0.333217 0.753262 O\n0.441194 0.394583 0.131193 O\n0.710042 0.526168 0.779425 O\n0.989925 0.714618 0.144865 O\n0.693359 0.574881 0.494839 O\n0.010075 0.285382 0.855135 O\n0.289958 0.473832 0.220575 O\n0.558806 0.605417 0.868807 O\n0.626717 0.666783 0.246738 O\n0.764157 0.776045 0.043507 O\n0.939895 0.943553 0.203667 O\n0.417806 0.707213 0.972407 O\n0.215681 0.638125 0.064558 O\n0.896730 0.998553 0.908568 O\n0.094820 0.635309 0.896510 O\n0.506531 0.898076 0.811643 O\n0.685272 0.084112 0.998507 O\n",
"nsites": 71,
"nelements": 5,
"elements": [
"Zr",
"Mn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mn-O-P-Zr",
"density": 3.255664734697894,
"density_atomic": 0.06785501959100039,
"volume": 1046.3485299681017,
"volume_molar": 8.875011452798573,
"formula_full": "Zr8 Mn1 Cu2 P12 O48",
"formula_reduced": "Zr8MnCu2(PO4)12",
"formula_anonymous": "AB2C8D12E48",
"energy": -604.65431911,
"energy_per_atom": -8.516258015633802,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.01031911,
"band_gap": 0.0141,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1966517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.760000Z",
"spacegroup": 2
},
{
"id": "mp-1207477",
"created_at": "2022-09-04T14:43:53.551130Z",
"structure_string": "Zr8 Mn2\n1.0\n-4.874600 -4.874600 0.000000\n-4.874600 0.000000 -4.874600\n0.000000 -4.874600 -4.874600\nZr Mn\n8 2\ndirect\n0.610321 0.610321 0.610321 Zr\n0.169036 0.610321 0.610321 Zr\n0.610321 0.169036 0.610321 Zr\n0.580964 0.139679 0.139679 Zr\n0.139679 0.139679 0.139679 Zr\n0.610321 0.610321 0.169036 Zr\n0.139679 0.580964 0.139679 Zr\n0.139679 0.139679 0.580964 Zr\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Mn\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Zr",
"Mn"
],
"chemical_system": "Mn-Zr",
"density": 6.018798420073524,
"density_atomic": 0.043167117740861426,
"volume": 231.657810929872,
"volume_molar": 13.950759455731557,
"formula_full": "Zr8 Mn2",
"formula_reduced": "Zr4Mn",
"formula_anonymous": "AB4",
"energy": -80.03313706,
"energy_per_atom": -8.003313706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.03313706,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.032000Z",
"spacegroup": 227
},
{
"id": "mp-1207454",
"created_at": "2022-09-04T14:41:03.224371Z",
"structure_string": "Zr8 Mo2\n1.0\n0.000000 4.989404 4.989404\n4.989404 0.000000 4.989404\n4.989404 4.989404 0.000000\nZr Mo\n8 2\ndirect\n0.394115 0.394115 0.394115 Zr\n0.394115 0.394115 0.817656 Zr\n0.394115 0.817656 0.394115 Zr\n0.855885 0.855885 0.432344 Zr\n0.855885 0.855885 0.855885 Zr\n0.817656 0.394115 0.394115 Zr\n0.855885 0.432344 0.855885 Zr\n0.432344 0.855885 0.855885 Zr\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 Mo\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Zr",
"Mo"
],
"chemical_system": "Mo-Zr",
"density": 6.160975519984532,
"density_atomic": 0.04025538566114929,
"volume": 248.41396587714368,
"volume_molar": 14.959838692619961,
"formula_full": "Zr8 Mo2",
"formula_reduced": "Zr4Mo",
"formula_anonymous": "AB4",
"energy": -80.97364846000002,
"energy_per_atom": -8.097364846000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.97364846000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0085694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.246000Z",
"spacegroup": 227
},
{
"id": "mp-12540",
"created_at": "2022-09-04T14:44:25.898897Z",
"structure_string": "Zr8 Mo4 P8 O48\n1.0\n9.346623 0.000000 0.000000\n0.000000 9.497740 0.000000\n0.000000 0.000000 12.590758\nZr Mo P O\n8 4 8 48\ndirect\n0.225481 0.453845 0.629296 Zr\n0.274519 0.546155 0.129296 Zr\n0.774519 0.953845 0.629296 Zr\n0.274519 0.953845 0.870704 Zr\n0.725481 0.046155 0.129296 Zr\n0.725481 0.453845 0.870704 Zr\n0.774519 0.546155 0.370704 Zr\n0.225481 0.046155 0.370704 Zr\n0.037884 0.250000 0.000000 Mo\n0.962116 0.750000 0.000000 Mo\n0.537884 0.250000 0.500000 Mo\n0.462116 0.750000 0.500000 Mo\n0.881602 0.603990 0.643045 P\n0.881602 0.896010 0.356955 P\n0.618398 0.103990 0.856955 P\n0.618398 0.396010 0.143045 P\n0.118398 0.396010 0.356955 P\n0.118398 0.103990 0.643045 P\n0.381602 0.896010 0.143045 P\n0.381602 0.603990 0.856955 P\n0.641937 0.239089 0.172034 O\n0.641937 0.260911 0.827966 O\n0.858063 0.739089 0.327966 O\n0.858063 0.760911 0.672034 O\n0.358063 0.760911 0.827966 O\n0.358063 0.739089 0.172034 O\n0.141937 0.260911 0.672034 O\n0.141937 0.239089 0.327966 O\n0.672161 0.076957 0.970409 O\n0.672161 0.423043 0.029591 O\n0.827839 0.576957 0.529591 O\n0.827839 0.923043 0.470409 O\n0.327839 0.923043 0.029591 O\n0.327839 0.576957 0.970409 O\n0.172161 0.423043 0.470409 O\n0.172161 0.076957 0.529591 O\n0.073916 0.841671 0.907614 O\n0.926084 0.158329 0.092386 O\n0.573916 0.658329 0.407614 O\n0.573916 0.841671 0.592386 O\n0.042879 0.929931 0.348940 O\n0.042879 0.570069 0.651060 O\n0.457121 0.429931 0.151060 O\n0.457121 0.070069 0.848940 O\n0.957121 0.070069 0.651060 O\n0.957121 0.429931 0.348940 O\n0.542879 0.570069 0.848940 O\n0.542879 0.929931 0.151060 O\n0.350189 0.870670 0.428918 O\n0.350189 0.629330 0.571082 O\n0.149811 0.370670 0.071082 O\n0.149811 0.129330 0.928918 O\n0.649811 0.129330 0.571082 O\n0.649811 0.370670 0.428918 O\n0.850189 0.629330 0.928918 O\n0.850189 0.870670 0.071082 O\n0.299219 0.991112 0.221488 O\n0.299219 0.508888 0.778512 O\n0.200781 0.491112 0.278512 O\n0.200781 0.008888 0.721488 O\n0.700781 0.008888 0.778512 O\n0.700781 0.491112 0.221488 O\n0.799219 0.508888 0.721488 O\n0.799219 0.991112 0.278512 O\n0.426084 0.158329 0.407614 O\n0.426084 0.341671 0.592386 O\n0.073916 0.658329 0.092386 O\n0.926084 0.341671 0.907614 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Zr",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Zr",
"density": 3.1634558996186213,
"density_atomic": 0.060838995348361034,
"volume": 1117.7041897328418,
"volume_molar": 9.898488174430764,
"formula_full": "Zr8 Mo4 P8 O48",
"formula_reduced": "Zr2Mo(PO6)2",
"formula_anonymous": "AB2C2D12",
"energy": -596.53173163,
"energy_per_atom": -8.772525465147059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.74773163,
"band_gap": 3.1721,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.533000Z",
"spacegroup": 60
},
{
"id": "mp-729468",
"created_at": "2022-09-04T14:40:42.370923Z",
"structure_string": "Zr8 N16 F48\n1.0\n6.587741 0.000000 0.000000\n0.000000 12.909066 0.000000\n0.000000 0.000000 17.825820\nZr N F\n8 16 48\ndirect\n0.524169 0.006040 0.670392 Zr\n0.475831 0.506040 0.329608 Zr\n0.524169 0.506040 0.829608 Zr\n0.475831 0.006040 0.170392 Zr\n0.950330 0.996020 0.582224 Zr\n0.049670 0.496020 0.417776 Zr\n0.950330 0.496020 0.917776 Zr\n0.049670 0.996020 0.082224 Zr\n0.125447 0.655255 0.663008 N\n0.874553 0.155255 0.336992 N\n0.125447 0.155255 0.836992 N\n0.874553 0.655255 0.163008 N\n0.691901 0.357298 0.551467 N\n0.308099 0.857298 0.448533 N\n0.691901 0.857298 0.948533 N\n0.308099 0.357298 0.051467 N\n0.241859 0.310213 0.663812 N\n0.758141 0.810213 0.336188 N\n0.241859 0.810213 0.836188 N\n0.758141 0.310213 0.163812 N\n0.644029 0.677861 0.576606 N\n0.355971 0.177861 0.423394 N\n0.644029 0.177861 0.923394 N\n0.355971 0.677861 0.076606 N\n0.234879 0.048901 0.624719 F\n0.765121 0.548901 0.375281 F\n0.234879 0.548901 0.875281 F\n0.765121 0.048901 0.124719 F\n0.466744 0.136534 0.479319 F\n0.533256 0.636534 0.520681 F\n0.466744 0.636534 0.020681 F\n0.533256 0.136534 0.979319 F\n0.495463 0.084194 0.761158 F\n0.504537 0.584194 0.238842 F\n0.495463 0.584194 0.738842 F\n0.504537 0.084194 0.261158 F\n0.412799 0.871879 0.691261 F\n0.587201 0.371879 0.308739 F\n0.412799 0.371879 0.808739 F\n0.587201 0.871879 0.191261 F\n0.344532 0.896680 0.852960 F\n0.655468 0.396680 0.147040 F\n0.344532 0.396680 0.647040 F\n0.655468 0.896680 0.352960 F\n0.646098 0.952307 0.562104 F\n0.353902 0.452307 0.437896 F\n0.646098 0.452307 0.937896 F\n0.353902 0.952307 0.062104 F\n0.750122 0.115446 0.625170 F\n0.249878 0.615446 0.374830 F\n0.750122 0.615446 0.874830 F\n0.249878 0.115446 0.125170 F\n0.815210 0.949417 0.692581 F\n0.184790 0.449417 0.307419 F\n0.815210 0.449417 0.807419 F\n0.184790 0.949417 0.192581 F\n0.148089 0.845599 0.402889 F\n0.851911 0.345599 0.597111 F\n0.148089 0.345599 0.097111 F\n0.851911 0.845599 0.902889 F\n0.992686 0.050545 0.483160 F\n0.007314 0.550545 0.516840 F\n0.992686 0.550545 0.016840 F\n0.007314 0.050545 0.983160 F\n0.039088 0.854993 0.575295 F\n0.960912 0.354993 0.424705 F\n0.039088 0.354993 0.924705 F\n0.960912 0.854993 0.075295 F\n0.012482 0.094402 0.791838 F\n0.987518 0.594402 0.208162 F\n0.012482 0.594402 0.708162 F\n0.987518 0.094402 0.291838 F\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Zr",
"N",
"F"
],
"chemical_system": "F-N-Zr",
"density": 2.0438008784545296,
"density_atomic": 0.047495410109063045,
"volume": 1515.9359574886796,
"volume_molar": 12.679416276586394,
"formula_full": "Zr8 N16 F48",
"formula_reduced": "Zr(NF3)2",
"formula_anonymous": "AB2C6",
"energy": -418.79355951,
"energy_per_atom": -5.816577215416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.61755951,
"band_gap": 2.3565,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.230662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.106000Z",
"spacegroup": 29
},
{
"id": "mp-680356",
"created_at": "2022-09-04T14:46:19.974977Z",
"structure_string": "Zr8 N48 O136\n1.0\n-6.989454 6.989454 13.381941\n6.989454 -6.989454 13.381941\n6.989454 6.989454 -13.381941\nZr N O\n8 48 136\ndirect\n0.283462 0.955096 0.569267 Zr\n0.114170 0.285805 0.069267 Zr\n0.214195 0.783462 0.828366 Zr\n0.716538 0.044904 0.430733 Zr\n0.455096 0.385830 0.671634 Zr\n0.544904 0.614170 0.328366 Zr\n0.885830 0.714195 0.930733 Zr\n0.785805 0.216538 0.171634 Zr\n0.506506 0.326347 0.513740 N\n0.883606 0.119908 0.048351 N\n0.717325 0.545725 0.465279 N\n0.419554 0.747954 0.965279 N\n0.350872 0.466633 0.073965 N\n0.380092 0.928443 0.763698 N\n0.223093 0.149128 0.615761 N\n0.045725 0.080446 0.828400 N\n0.107332 0.723093 0.573965 N\n0.926602 0.102888 0.550101 N\n0.492766 0.006506 0.680159 N\n0.711187 0.357616 0.491686 N\n0.580446 0.252046 0.034721 N\n0.493494 0.673653 0.486260 N\n0.280498 0.788813 0.146428 N\n0.776907 0.850872 0.384239 N\n0.826347 0.812607 0.819841 N\n0.719502 0.211187 0.853572 N\n0.142384 0.134070 0.353572 N\n0.954275 0.919554 0.171600 N\n0.335254 0.383606 0.263698 N\n0.247954 0.782675 0.328400 N\n0.123499 0.573398 0.676286 N\n0.687393 0.007234 0.013740 N\n0.947214 0.623499 0.050101 N\n0.507234 0.993494 0.319841 N\n0.052786 0.376501 0.949899 N\n0.312607 0.992766 0.986260 N\n0.571557 0.835254 0.451649 N\n0.619908 0.071557 0.236302 N\n0.397112 0.447214 0.823714 N\n0.857616 0.865930 0.646428 N\n0.173653 0.187393 0.180159 N\n0.876501 0.426602 0.323714 N\n0.966633 0.392668 0.115761 N\n0.634070 0.780498 0.991686 N\n0.073398 0.897112 0.449899 N\n0.602888 0.552786 0.176286 N\n0.649128 0.533367 0.926035 N\n0.288813 0.642384 0.508314 N\n0.892668 0.276907 0.426035 N\n0.033367 0.607332 0.884239 N\n0.282675 0.454275 0.534721 N\n0.664746 0.616394 0.736302 N\n0.752046 0.217325 0.671600 N\n0.428443 0.164746 0.548351 N\n0.365930 0.219502 0.008314 N\n0.116394 0.880092 0.951649 N\n0.803808 0.766074 0.358962 O\n0.944846 0.303808 0.537734 O\n0.628478 0.525027 0.109356 O\n0.376617 0.021390 0.789455 O\n0.268065 0.412838 0.289455 O\n0.754150 0.882394 0.318434 O\n0.284187 0.201962 0.912410 O\n0.915671 0.519122 0.390644 O\n0.640663 0.917340 0.945980 O\n0.059183 0.710525 0.978923 O\n0.701962 0.289551 0.917775 O\n0.447079 0.910592 0.612902 O\n0.423517 0.619999 0.356609 O\n0.551299 0.767219 0.899484 O\n0.298038 0.710449 0.082225 O\n0.904045 0.343375 0.255277 O\n0.291555 0.300066 0.139588 O\n0.851232 0.595955 0.939330 O\n0.084329 0.480878 0.609356 O\n0.242423 0.769727 0.393268 O\n0.763391 0.066908 0.143391 O\n0.899348 0.087178 0.597642 O\n0.428978 0.430649 0.348315 O\n0.128224 0.215813 0.417775 O\n0.974973 0.584329 0.103451 O\n0.231602 0.080260 0.521077 O\n0.236609 0.933092 0.856609 O\n0.582660 0.028640 0.723322 O\n0.632265 0.348184 0.399484 O\n0.999015 0.117997 0.882634 O\n0.063960 0.435716 0.181566 O\n0.848184 0.948701 0.715920 O\n0.582334 0.080663 0.151685 O\n0.650845 0.257577 0.027304 O\n0.417340 0.971360 0.276678 O\n0.055154 0.696192 0.462266 O\n0.267219 0.867735 0.215920 O\n0.196192 0.233926 0.641038 O\n0.359337 0.082659 0.054020 O\n0.210525 0.731602 0.651342 O\n0.148768 0.404045 0.060670 O\n0.478610 0.768065 0.355227 O\n0.789551 0.371776 0.587590 O\n0.348033 0.208445 0.508511 O\n0.264637 0.883619 0.382634 O\n0.791072 0.518608 0.530969 O\n0.616381 0.499015 0.381018 O\n0.156625 0.911902 0.560670 O\n0.383619 0.500985 0.618982 O\n0.580663 0.928978 0.498329 O\n0.789475 0.268398 0.348658 O\n0.433092 0.076483 0.696483 O\n0.521390 0.231935 0.644773 O\n0.576483 0.380001 0.643391 O\n0.412822 0.510464 0.812170 O\n0.119999 0.263391 0.196483 O\n0.025027 0.415671 0.896549 O\n0.930649 0.082334 0.001671 O\n0.587178 0.489536 0.187830 O\n0.731935 0.587162 0.710545 O\n0.123541 0.150845 0.893268 O\n0.981392 0.012361 0.272464 O\n0.708445 0.699934 0.860412 O\n0.199934 0.839522 0.991489 O\n0.843375 0.088098 0.439330 O\n0.339522 0.848033 0.639588 O\n0.528640 0.305317 0.445980 O\n0.571022 0.569351 0.651685 O\n0.623383 0.978610 0.210545 O\n0.733926 0.592888 0.037734 O\n0.512361 0.739897 0.030969 O\n0.757577 0.230273 0.606732 O\n0.907112 0.444846 0.141038 O\n0.768398 0.919740 0.478923 O\n0.797690 0.834177 0.887098 O\n0.010464 0.698294 0.097642 O\n0.880001 0.736609 0.803517 O\n0.208928 0.481392 0.469031 O\n0.018608 0.987639 0.727536 O\n0.871776 0.784187 0.582225 O\n0.371522 0.474973 0.890644 O\n0.410592 0.297690 0.463513 O\n0.334177 0.947079 0.036487 O\n0.419740 0.440817 0.151342 O\n0.989536 0.301706 0.902358 O\n0.198294 0.600652 0.687830 O\n0.245850 0.117606 0.681566 O\n0.210449 0.628224 0.412410 O\n0.660478 0.151967 0.360412 O\n0.367735 0.651816 0.600516 O\n0.419337 0.071022 0.501671 O\n0.732781 0.132265 0.784080 O\n0.019122 0.128478 0.603451 O\n0.266074 0.407112 0.962266 O\n0.935716 0.254150 0.371756 O\n0.471360 0.694683 0.554020 O\n0.000985 0.882003 0.117366 O\n0.800066 0.160478 0.008511 O\n0.589408 0.702310 0.536487 O\n0.069351 0.917666 0.998329 O\n0.448701 0.232781 0.100516 O\n0.487639 0.260103 0.969031 O\n0.665823 0.052921 0.963513 O\n0.349155 0.742423 0.972696 O\n0.940817 0.289475 0.021077 O\n0.269727 0.376459 0.527304 O\n0.100652 0.912822 0.402358 O\n0.382003 0.764637 0.881018 O\n0.202310 0.165823 0.112902 O\n0.760103 0.291072 0.772464 O\n0.980878 0.871522 0.396549 O\n0.580260 0.559183 0.848658 O\n0.566908 0.923517 0.303517 O\n0.411902 0.351232 0.755277 O\n0.617997 0.235363 0.118982 O\n0.552921 0.089408 0.387098 O\n0.092888 0.555154 0.858962 O\n0.730273 0.623541 0.472696 O\n0.801706 0.399348 0.312170 O\n0.805317 0.859337 0.776678 O\n0.382394 0.563960 0.128244 O\n0.239897 0.708928 0.227536 O\n0.064284 0.745850 0.628244 O\n0.194683 0.140663 0.223322 O\n0.417666 0.919337 0.848315 O\n0.735363 0.116381 0.617366 O\n0.936040 0.564284 0.818434 O\n0.651967 0.791555 0.491489 O\n0.912838 0.123383 0.144773 O\n0.715813 0.798038 0.087590 O\n0.087162 0.876617 0.855227 O\n0.095955 0.656625 0.744723 O\n0.876459 0.849155 0.106732 O\n0.588098 0.648768 0.244723 O\n0.151816 0.051299 0.284080 O\n0.617606 0.436040 0.871756 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 2.2721014232178294,
"density_atomic": 0.07342359158603902,
"volume": 2614.9633360690495,
"volume_molar": 8.20191525627448,
"formula_full": "Zr8 N48 O136",
"formula_reduced": "ZrN6O17",
"formula_anonymous": "AB6C17",
"energy": -1352.86205296,
"energy_per_atom": -7.046156525833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1259.43005296,
"band_gap": 3.2319,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0199406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.916000Z",
"spacegroup": 88
}
]
}