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_reduced&page=10399",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=10397",
"results": [
{
"id": "mp-1179212",
"created_at": "2022-09-04T14:43:53.381180Z",
"structure_string": "Ta1 N1 F6\n1.0\n4.899081 0.000000 0.000000\n1.174924 5.043074 0.000000\n0.874361 1.731344 4.818942\nTa N F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 N\n0.315634 0.687094 0.149748 F\n0.986903 0.781504 0.777569 F\n0.284320 0.159170 0.693212 F\n0.684366 0.312906 0.850252 F\n0.013097 0.218496 0.222431 F\n0.715680 0.840830 0.306788 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ta",
"N",
"F"
],
"chemical_system": "F-N-Ta",
"density": 4.308921747891653,
"density_atomic": 0.06719366454427768,
"volume": 119.05884363143122,
"volume_molar": 8.962363938391356,
"formula_full": "Ta1 N1 F6",
"formula_reduced": "TaNF6",
"formula_anonymous": "ABC6",
"energy": -48.00489566,
"energy_per_atom": -6.0006119575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.23289566,
"band_gap": 1.2069,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.101000Z",
"spacegroup": 2
},
{
"id": "mp-1079366",
"created_at": "2022-09-04T14:46:37.132875Z",
"structure_string": "Ta1 N1 F6\n1.0\n3.268694 -3.650553 0.000000\n3.268694 3.650553 0.000000\n-0.808329 0.000000 4.832960\nTa N F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 N\n0.785579 0.084133 0.672052 F\n0.084133 0.672052 0.785579 F\n0.672052 0.785579 0.084133 F\n0.214421 0.915867 0.327948 F\n0.915867 0.327948 0.214421 F\n0.327948 0.214421 0.915867 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ta",
"N",
"F"
],
"chemical_system": "F-N-Ta",
"density": 4.4478911137632124,
"density_atomic": 0.0693607637627477,
"volume": 115.33898368484579,
"volume_molar": 8.68234493581856,
"formula_full": "Ta1 N1 F6",
"formula_reduced": "TaNF6",
"formula_anonymous": "ABC6",
"energy": -47.87190056,
"energy_per_atom": -5.98398757,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.09990056,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.636000Z",
"spacegroup": 148
},
{
"id": "mp-1217954",
"created_at": "2022-09-04T14:44:31.245549Z",
"structure_string": "Ta13 Ni13\n1.0\n17.798580 -2.444641 0.000000\n17.798580 2.444641 0.000000\n17.462808 0.000000 4.220909\nTa Ni\n13 13\ndirect\n0.827324 0.827324 0.827324 Ta\n0.327488 0.327488 0.327488 Ta\n0.672512 0.672512 0.672512 Ta\n0.172676 0.172676 0.172676 Ta\n0.774281 0.774281 0.774281 Ta\n0.274783 0.274783 0.274783 Ta\n0.725217 0.725217 0.725217 Ta\n0.225719 0.225719 0.225719 Ta\n0.416154 0.416154 0.416154 Ta\n0.917186 0.917186 0.917186 Ta\n0.082814 0.082814 0.082814 Ta\n0.583846 0.583846 0.583846 Ta\n0.500000 0.500000 0.500000 Ta\n0.704342 0.204812 0.204812 Ni\n0.199868 0.708679 0.708679 Ni\n0.204812 0.704342 0.204812 Ni\n0.708679 0.199868 0.708679 Ni\n0.204812 0.204812 0.704342 Ni\n0.708679 0.708679 0.199868 Ni\n0.800132 0.291321 0.291321 Ni\n0.295658 0.795188 0.795188 Ni\n0.291321 0.800132 0.291321 Ni\n0.795188 0.295658 0.795188 Ni\n0.291321 0.291321 0.800132 Ni\n0.795188 0.795188 0.295658 Ni\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Ta",
"Ni"
],
"chemical_system": "Ni-Ta",
"density": 14.083728664670831,
"density_atomic": 0.07078429598907547,
"volume": 367.3131114281722,
"volume_molar": 8.50773561543853,
"formula_full": "Ta13 Ni13",
"formula_reduced": "TaNi",
"formula_anonymous": "AB",
"energy": -236.00041379,
"energy_per_atom": -9.076938991923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.00041379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5249629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.858000Z",
"spacegroup": 166
},
{
"id": "mp-1208716",
"created_at": "2022-09-04T14:47:17.462136Z",
"structure_string": "Ta2 Ni22 B8 O40\n1.0\n3.096181 5.285557 0.000000\n-3.096181 5.285557 0.000000\n0.000000 4.449464 21.351613\nTa Ni B O\n2 22 8 40\ndirect\n0.715147 0.284853 0.750000 Ta\n0.284853 0.715147 0.250000 Ta\n0.577930 0.206109 0.608906 Ni\n0.422070 0.793891 0.391094 Ni\n0.793891 0.422070 0.891094 Ni\n0.206109 0.577930 0.108906 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.188385 0.811615 0.750000 Ni\n0.811615 0.188385 0.250000 Ni\n0.680693 0.817505 0.750268 Ni\n0.319307 0.182495 0.249732 Ni\n0.182495 0.319307 0.749732 Ni\n0.817505 0.680693 0.250268 Ni\n0.499629 0.749433 0.999468 Ni\n0.500371 0.250567 0.000532 Ni\n0.250567 0.500371 0.500532 Ni\n0.749433 0.499629 0.499468 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.795555 0.917250 0.893466 Ni\n0.204445 0.082750 0.106534 Ni\n0.082750 0.204445 0.606534 Ni\n0.917250 0.795555 0.393466 Ni\n0.570861 0.694417 0.630158 B\n0.429139 0.305583 0.369842 B\n0.305583 0.429139 0.869842 B\n0.694417 0.570861 0.130158 B\n0.303402 0.931700 0.868329 B\n0.696598 0.068300 0.131671 B\n0.068300 0.696598 0.631671 B\n0.931700 0.303402 0.368329 B\n0.331163 0.959919 0.802170 O\n0.668837 0.040081 0.197830 O\n0.040081 0.668837 0.697830 O\n0.959919 0.331163 0.302170 O\n0.619474 0.243712 0.513680 O\n0.380526 0.756288 0.486320 O\n0.756288 0.380526 0.986320 O\n0.243712 0.619474 0.013680 O\n0.515869 0.801665 0.900094 O\n0.484131 0.198335 0.099906 O\n0.198335 0.484131 0.599906 O\n0.801665 0.515869 0.400094 O\n0.518054 0.299192 0.901037 O\n0.481946 0.700808 0.098963 O\n0.700808 0.481946 0.598963 O\n0.299192 0.518054 0.401037 O\n0.469641 0.934188 0.600269 O\n0.530359 0.065812 0.399731 O\n0.065812 0.530359 0.899731 O\n0.934188 0.469641 0.100269 O\n0.830472 0.966092 0.800032 O\n0.169528 0.033908 0.199968 O\n0.033908 0.169528 0.699968 O\n0.966092 0.830472 0.300032 O\n0.538551 0.182156 0.703389 O\n0.461449 0.817844 0.296611 O\n0.817844 0.461449 0.796611 O\n0.182156 0.538551 0.203389 O\n0.936059 0.965108 0.099923 O\n0.063941 0.034892 0.900077 O\n0.034892 0.063941 0.400077 O\n0.965108 0.936059 0.599923 O\n0.755122 0.880414 0.987396 O\n0.244878 0.119586 0.012604 O\n0.119586 0.244878 0.512604 O\n0.880414 0.755122 0.487396 O\n0.543815 0.657461 0.696986 O\n0.456185 0.342539 0.303014 O\n0.342539 0.456185 0.803014 O\n0.657461 0.543815 0.196986 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ta",
"Ni",
"B",
"O"
],
"chemical_system": "B-Ni-O-Ta",
"density": 5.654288036765776,
"density_atomic": 0.10302786723604297,
"volume": 698.840051061561,
"volume_molar": 5.845157161414316,
"formula_full": "Ta2 Ni22 B8 O40",
"formula_reduced": "TaNi11(BO5)4",
"formula_anonymous": "AB4C11D20",
"energy": -538.5116977299999,
"energy_per_atom": -7.4793291351388875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.12969773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9998312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.517000Z",
"spacegroup": 15
},
{
"id": "mp-1157",
"created_at": "2022-09-04T14:40:28.420258Z",
"structure_string": "Ta1 Ni2\n1.0\n-1.584913 1.584913 3.946127\n1.584913 -1.584913 3.946127\n1.584913 1.584913 -3.946127\nTa Ni\n1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.333707 0.333707 0.000000 Ni\n0.666293 0.666293 0.000000 Ni\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ta",
"Ni"
],
"chemical_system": "Ni-Ta",
"density": 12.49427134639884,
"density_atomic": 0.07566226705623091,
"volume": 39.64988252031162,
"volume_molar": 7.9592391218260055,
"formula_full": "Ta1 Ni2",
"formula_reduced": "TaNi2",
"formula_anonymous": "AB2",
"energy": -24.42062846,
"energy_per_atom": -8.140209486666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.42062846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.542000Z",
"spacegroup": 139
},
{
"id": "mp-9391",
"created_at": "2022-09-04T14:45:41.179606Z",
"structure_string": "Ta2 Ni4 Te6\n1.0\n3.716157 0.000000 0.000000\n0.000000 7.860205 0.000000\n0.000000 3.656863 9.878611\nTa Ni Te\n2 4 6\ndirect\n0.250000 0.788284 0.699297 Ta\n0.750000 0.211716 0.300703 Ta\n0.250000 0.404647 0.091909 Ni\n0.750000 0.595353 0.908091 Ni\n0.750000 0.037838 0.565667 Ni\n0.250000 0.962162 0.434333 Ni\n0.750000 0.942893 0.826415 Te\n0.250000 0.057107 0.173585 Te\n0.750000 0.576875 0.158015 Te\n0.250000 0.423125 0.841985 Te\n0.250000 0.276216 0.492374 Te\n0.750000 0.723784 0.507626 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"Te"
],
"chemical_system": "Ni-Ta-Te",
"density": 7.839498390909797,
"density_atomic": 0.04158698495354893,
"volume": 288.5518152711369,
"volume_molar": 14.480830400969198,
"formula_full": "Ta2 Ni4 Te6",
"formula_reduced": "TaNi2Te3",
"formula_anonymous": "AB2C3",
"energy": -72.54647915999999,
"energy_per_atom": -6.0455399299999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.01447916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001377,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.559000Z",
"spacegroup": 11
},
{
"id": "mp-622009",
"created_at": "2022-09-04T14:47:11.720274Z",
"structure_string": "Ta4 Ni8 Te4 Se4\n1.0\n3.514481 0.000000 0.000000\n0.000000 6.495182 0.000000\n0.000000 0.000000 16.553136\nTa Ni Te Se\n4 8 4 4\ndirect\n0.250000 0.908161 0.721296 Ta\n0.750000 0.091839 0.278704 Ta\n0.250000 0.408161 0.778704 Ta\n0.750000 0.591839 0.221296 Ta\n0.750000 0.603339 0.680450 Ni\n0.250000 0.396661 0.319550 Ni\n0.250000 0.896661 0.180450 Ni\n0.250000 0.785629 0.320714 Ni\n0.750000 0.714371 0.820714 Ni\n0.750000 0.103339 0.819550 Ni\n0.750000 0.214371 0.679286 Ni\n0.250000 0.285629 0.179286 Ni\n0.250000 0.909651 0.902911 Te\n0.750000 0.590349 0.402911 Te\n0.750000 0.090349 0.097089 Te\n0.250000 0.409651 0.597089 Te\n0.750000 0.908954 0.599887 Se\n0.250000 0.591046 0.099887 Se\n0.750000 0.408954 0.900113 Se\n0.250000 0.091046 0.400113 Se\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ta",
"Ni",
"Te",
"Se"
],
"chemical_system": "Ni-Se-Ta-Te",
"density": 8.87517807323212,
"density_atomic": 0.05292942643556846,
"volume": 377.861642320009,
"volume_molar": 11.377679989279336,
"formula_full": "Ta4 Ni8 Te4 Se4",
"formula_reduced": "TaNi2TeSe",
"formula_anonymous": "ABCD2",
"energy": -133.12231785999998,
"energy_per_atom": -6.656115892999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.54631786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0142672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.696000Z",
"spacegroup": 62
},
{
"id": "mp-569776",
"created_at": "2022-09-04T14:45:24.854518Z",
"structure_string": "Ta4 Ni12\n1.0\n5.117396 0.000000 0.000000\n0.000000 4.539549 0.000000\n0.000000 1.620624 8.478903\nTa Ni\n4 12\ndirect\n0.250000 0.611845 0.621846 Ta\n0.750000 0.388155 0.378154 Ta\n0.250000 0.790284 0.127599 Ta\n0.750000 0.209716 0.872401 Ta\n0.001303 0.704717 0.876628 Ni\n0.002502 0.113596 0.626590 Ni\n0.250000 0.200927 0.873570 Ni\n0.502502 0.886404 0.373410 Ni\n0.250000 0.367906 0.376074 Ni\n0.498697 0.704717 0.876628 Ni\n0.750000 0.632094 0.623926 Ni\n0.998697 0.295283 0.123372 Ni\n0.501303 0.295283 0.123372 Ni\n0.997498 0.886404 0.373410 Ni\n0.750000 0.799073 0.126430 Ni\n0.497498 0.113596 0.626590 Ni\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ta",
"Ni"
],
"chemical_system": "Ni-Ta",
"density": 12.039544678590564,
"density_atomic": 0.08123039819818892,
"volume": 196.9705966596718,
"volume_molar": 7.413654116660808,
"formula_full": "Ta4 Ni12",
"formula_reduced": "TaNi3",
"formula_anonymous": "AB3",
"energy": -122.52782808,
"energy_per_atom": -7.657989255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.52782808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.908000Z",
"spacegroup": 11
},
{
"id": "mp-891",
"created_at": "2022-09-04T14:40:15.285861Z",
"structure_string": "Ta2 Ni6\n1.0\n4.246301 0.000000 0.000000\n0.000000 4.542529 0.000000\n0.000000 0.000000 5.108370\nTa Ni\n2 6\ndirect\n0.000000 0.348983 0.000000 Ta\n0.500000 0.651017 0.500000 Ta\n0.500000 0.680539 0.000000 Ni\n0.000000 0.319461 0.500000 Ni\n0.000000 0.841171 0.249709 Ni\n0.500000 0.158829 0.250291 Ni\n0.000000 0.841171 0.750291 Ni\n0.500000 0.158829 0.749709 Ni\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ta",
"Ni"
],
"chemical_system": "Ni-Ta",
"density": 12.033463284741096,
"density_atomic": 0.08118936724085787,
"volume": 98.53507019296076,
"volume_molar": 7.417400781231126,
"formula_full": "Ta2 Ni6",
"formula_reduced": "TaNi3",
"formula_anonymous": "AB3",
"energy": -61.25719033,
"energy_per_atom": -7.65714879125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.25719033,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.296000Z",
"spacegroup": 59
},
{
"id": "mp-1217931",
"created_at": "2022-09-04T14:43:53.998757Z",
"structure_string": "Ta1 Ni3\n1.0\n-1.347702 -2.334165 0.000000\n-2.695405 0.000000 0.000000\n0.000000 0.000000 -8.209394\nTa Ni\n1 3\ndirect\n0.333345 0.333327 0.375000 Ta\n0.333324 0.333338 0.875000 Ni\n0.666665 0.666667 0.113188 Ni\n0.666665 0.666667 0.636812 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ta",
"Ni"
],
"chemical_system": "Ni-Ta",
"density": 11.478490785641336,
"density_atomic": 0.07744498667710761,
"volume": 51.64956663595608,
"volume_molar": 7.77602401186818,
"formula_full": "Ta1 Ni3",
"formula_reduced": "TaNi3",
"formula_anonymous": "AB3",
"energy": -28.69240723,
"energy_per_atom": -7.1731018075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.69240723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0975006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.659000Z",
"spacegroup": 187
},
{
"id": "mp-570491",
"created_at": "2022-09-04T14:40:17.432735Z",
"structure_string": "Ta1 Ni3\n1.0\n-1.814404 1.814404 3.741031\n1.814404 -1.814404 3.741031\n1.814404 1.814404 -3.741031\nTa Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ni\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ta",
"Ni"
],
"chemical_system": "Ni-Ta",
"density": 12.034614527610778,
"density_atomic": 0.08119713463731874,
"volume": 49.26282211640475,
"volume_molar": 7.4166912254957635,
"formula_full": "Ta1 Ni3",
"formula_reduced": "TaNi3",
"formula_anonymous": "AB3",
"energy": -30.64129381,
"energy_per_atom": -7.6603234525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.64129381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047894,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.295000Z",
"spacegroup": 139
},
{
"id": "mp-1217923",
"created_at": "2022-09-04T14:42:59.312212Z",
"structure_string": "Ta1 Ni6 Mo1\n1.0\n4.258230 0.000000 0.000000\n0.000000 4.516736 0.000000\n0.000000 0.000000 5.092794\nTa Ni Mo\n1 6 1\ndirect\n0.000000 0.345550 0.000000 Ta\n0.000000 0.335011 0.500000 Ni\n0.500000 0.676438 0.000000 Ni\n0.500000 0.156836 0.746058 Ni\n0.500000 0.156836 0.253942 Ni\n0.000000 0.839019 0.745124 Ni\n0.000000 0.839019 0.254876 Ni\n0.500000 0.651291 0.500000 Mo\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"Mo"
],
"chemical_system": "Mo-Ni-Ta",
"density": 10.664073866756535,
"density_atomic": 0.08167329086134832,
"volume": 97.95123859501516,
"volume_molar": 7.373451830444074,
"formula_full": "Ta1 Ni6 Mo1",
"formula_reduced": "TaNi6Mo",
"formula_anonymous": "ABC6",
"energy": -59.22329256,
"energy_per_atom": -7.40291157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.22329256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.555000Z",
"spacegroup": 25
}
]
}