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=1730",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=1728",
"results": [
{
"id": "mp-1217778",
"created_at": "2022-09-04T14:40:17.084268Z",
"structure_string": "Tb12 Ni28 P20\n1.0\n3.816401 0.000000 0.000000\n0.000000 16.327045 0.000000\n0.000000 8.151087 14.150171\nTb Ni P\n12 28 20\ndirect\n0.000000 0.120783 0.644452 Tb\n0.000000 0.644277 0.234747 Tb\n0.000000 0.236318 0.121595 Tb\n0.500000 0.878341 0.357425 Tb\n0.500000 0.356524 0.764716 Tb\n0.500000 0.764859 0.879157 Tb\n0.000000 0.384107 0.439916 Tb\n0.000000 0.440069 0.175740 Tb\n0.000000 0.175625 0.384082 Tb\n0.500000 0.616298 0.559451 Tb\n0.500000 0.559516 0.824479 Tb\n0.500000 0.824339 0.616140 Tb\n0.000000 0.986299 0.566787 Ni\n0.000000 0.566799 0.446794 Ni\n0.000000 0.446533 0.986209 Ni\n0.500000 0.014198 0.432430 Ni\n0.500000 0.432246 0.553679 Ni\n0.500000 0.553684 0.014523 Ni\n0.000000 0.931955 0.822460 Ni\n0.000000 0.821946 0.245457 Ni\n0.000000 0.251422 0.926552 Ni\n0.500000 0.073572 0.177745 Ni\n0.500000 0.177715 0.749597 Ni\n0.500000 0.749311 0.073319 Ni\n0.000000 0.715080 0.773085 Ni\n0.000000 0.773097 0.511686 Ni\n0.000000 0.512051 0.714871 Ni\n0.500000 0.285283 0.226696 Ni\n0.500000 0.226786 0.488333 Ni\n0.500000 0.488229 0.284881 Ni\n0.000000 0.302621 0.654961 Ni\n0.000000 0.655634 0.042296 Ni\n0.000000 0.041746 0.303103 Ni\n0.500000 0.696921 0.345987 Ni\n0.500000 0.344987 0.958008 Ni\n0.500000 0.957225 0.696813 Ni\n0.000000 0.087068 0.059308 Ni\n0.500000 0.940612 0.147959 Ni\n0.500000 0.147877 0.911905 Ni\n0.500000 0.909103 0.938781 Ni\n0.000000 0.666761 0.666616 P\n0.500000 0.333252 0.333342 P\n0.000000 0.609507 0.926378 P\n0.000000 0.926338 0.464064 P\n0.000000 0.464252 0.609442 P\n0.500000 0.390804 0.073286 P\n0.500000 0.073231 0.536425 P\n0.500000 0.536429 0.390323 P\n0.000000 0.818691 0.980172 P\n0.000000 0.975629 0.206282 P\n0.000000 0.201392 0.817257 P\n0.500000 0.183270 0.023146 P\n0.500000 0.023136 0.793317 P\n0.500000 0.793208 0.183828 P\n0.000000 0.869011 0.722866 P\n0.000000 0.722923 0.408089 P\n0.000000 0.408763 0.868677 P\n0.500000 0.131541 0.277245 P\n0.500000 0.276963 0.591907 P\n0.500000 0.591839 0.131213 P\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"P"
],
"chemical_system": "Ni-P-Tb",
"density": 7.85346504911099,
"density_atomic": 0.06804997523329773,
"volume": 881.7049498445846,
"volume_molar": 8.84958552792138,
"formula_full": "Tb12 Ni28 P20",
"formula_reduced": "Tb3Ni7P5",
"formula_anonymous": "A3B5C7",
"energy": -384.63881073,
"energy_per_atom": -6.4106468455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.63881073,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.957000Z",
"spacegroup": 6
},
{
"id": "mp-1191556",
"created_at": "2022-09-04T14:47:14.826630Z",
"structure_string": "Tb6 Ni14 B4\n1.0\n-2.538165 -4.398926 0.000000\n-2.538165 4.398926 0.000000\n0.000000 0.000000 -14.312742\nTb Ni B\n6 14 4\ndirect\n0.666586 0.333414 0.030905 Tb\n0.333414 0.666586 0.969095 Tb\n0.333414 0.666586 0.530905 Tb\n0.666586 0.333414 0.469095 Tb\n0.666719 0.333281 0.250000 Tb\n0.333281 0.666719 0.750000 Tb\n0.834248 0.668410 0.649570 Ni\n0.834214 0.165786 0.649621 Ni\n0.331590 0.165752 0.649570 Ni\n0.165752 0.331590 0.350430 Ni\n0.165786 0.834214 0.350379 Ni\n0.668410 0.834248 0.350430 Ni\n0.165752 0.331590 0.149570 Ni\n0.165786 0.834214 0.149621 Ni\n0.668410 0.834248 0.149570 Ni\n0.834248 0.668410 0.850430 Ni\n0.834214 0.165786 0.850379 Ni\n0.331590 0.165752 0.850430 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.666518 0.333482 0.750000 B\n0.333482 0.666518 0.250000 B\n0.000057 0.999943 0.750000 B\n0.999943 0.000057 0.250000 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"B"
],
"chemical_system": "B-Ni-Tb",
"density": 9.448088239949968,
"density_atomic": 0.07509169299600589,
"volume": 319.609254265669,
"volume_molar": 8.019716322443704,
"formula_full": "Tb6 Ni14 B4",
"formula_reduced": "Tb3Ni7B2",
"formula_anonymous": "A2B3C7",
"energy": -147.32186495,
"energy_per_atom": -6.138411039583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.32186495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.809000Z",
"spacegroup": 194
},
{
"id": "mp-1079480",
"created_at": "2022-09-04T14:46:20.604355Z",
"structure_string": "Tb6 Ni4\n1.0\n1.832366 6.592951 0.000000\n-1.832366 6.592951 0.000000\n0.000000 2.589308 9.139319\nTb Ni\n6 4\ndirect\n0.131349 0.131349 0.002348 Tb\n0.868651 0.868651 0.997652 Tb\n0.403230 0.403230 0.673243 Tb\n0.596770 0.596770 0.326757 Tb\n0.144107 0.144107 0.632063 Tb\n0.855893 0.855893 0.367937 Tb\n0.535147 0.535147 0.856221 Ni\n0.464853 0.464853 0.143779 Ni\n0.743739 0.743739 0.773032 Ni\n0.256261 0.256261 0.226968 Ni\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Tb",
"Ni"
],
"chemical_system": "Ni-Tb",
"density": 8.936113629740964,
"density_atomic": 0.045286013880076616,
"volume": 220.81872841538515,
"volume_molar": 13.298014649616613,
"formula_full": "Tb6 Ni4",
"formula_reduced": "Tb3Ni2",
"formula_anonymous": "A2B3",
"energy": -54.3876093,
"energy_per_atom": -5.43876093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.3876093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3465333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.610000Z",
"spacegroup": 12
},
{
"id": "mp-1197368",
"created_at": "2022-09-04T14:44:28.843346Z",
"structure_string": "Tb3 Ni19 B10\n1.0\n4.364945 6.576565 0.000000\n-4.364945 6.576565 0.000000\n0.000000 0.133407 5.785796\nTb Ni B\n3 19 10\ndirect\n0.000000 0.000000 0.000000 Tb\n0.625530 0.625530 0.614969 Tb\n0.374470 0.374470 0.385031 Tb\n0.000000 0.000000 0.500000 Ni\n0.622195 0.622195 0.127012 Ni\n0.377805 0.377805 0.872988 Ni\n0.162674 0.162674 0.296895 Ni\n0.837326 0.837326 0.703105 Ni\n0.182092 0.182092 0.729100 Ni\n0.817908 0.817908 0.270900 Ni\n0.482728 0.955325 0.301994 Ni\n0.955325 0.482728 0.301994 Ni\n0.517272 0.044675 0.698006 Ni\n0.044675 0.517272 0.698006 Ni\n0.122011 0.622890 0.073065 Ni\n0.622890 0.122011 0.073065 Ni\n0.877989 0.377110 0.926935 Ni\n0.377110 0.877989 0.926935 Ni\n0.770340 0.289210 0.301862 Ni\n0.289210 0.770340 0.301862 Ni\n0.229660 0.710790 0.698138 Ni\n0.710790 0.229660 0.698138 Ni\n0.384033 0.615967 0.000000 B\n0.615967 0.384033 0.000000 B\n0.650737 0.857628 0.975295 B\n0.857628 0.650737 0.975295 B\n0.349263 0.142372 0.024705 B\n0.142372 0.349263 0.024705 B\n0.935644 0.300208 0.569305 B\n0.300208 0.935644 0.569305 B\n0.064356 0.699792 0.430695 B\n0.699792 0.064356 0.430695 B\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"B"
],
"chemical_system": "B-Ni-Tb",
"density": 8.498504475304761,
"density_atomic": 0.09633386238066112,
"volume": 332.17810652657846,
"volume_molar": 6.251322859041657,
"formula_full": "Tb3 Ni19 B10",
"formula_reduced": "Tb3Ni19B10",
"formula_anonymous": "A3B10C19",
"energy": -204.2271436,
"energy_per_atom": -6.3820982375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.2271436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.197000Z",
"spacegroup": 12
},
{
"id": "mp-541883",
"created_at": "2022-09-04T14:47:25.202136Z",
"structure_string": "Tb3 Ni13 B2\n1.0\n2.469581 -4.277439 0.000000\n2.469581 4.277439 0.000000\n0.000000 0.000000 10.911089\nTb Ni B\n3 13 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.327940 Tb\n0.000000 0.000000 0.672060 Tb\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.333333 0.666667 0.319076 Ni\n0.666667 0.333333 0.319076 Ni\n0.666667 0.333333 0.680924 Ni\n0.333333 0.666667 0.680924 Ni\n0.500000 0.000000 0.133535 Ni\n0.500000 0.500000 0.133535 Ni\n0.000000 0.500000 0.133535 Ni\n0.500000 0.000000 0.866465 Ni\n0.500000 0.500000 0.866465 Ni\n0.000000 0.500000 0.866465 Ni\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"B"
],
"chemical_system": "B-Ni-Tb",
"density": 9.086590319336006,
"density_atomic": 0.07808494543376215,
"volume": 230.5181863163243,
"volume_molar": 7.7122942540933925,
"formula_full": "Tb3 Ni13 B2",
"formula_reduced": "Tb3Ni13B2",
"formula_anonymous": "A2B3C13",
"energy": -110.09246602,
"energy_per_atom": -6.116248112222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.09246602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9905955,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.678000Z",
"spacegroup": 191
},
{
"id": "mp-1208582",
"created_at": "2022-09-04T14:42:09.526176Z",
"structure_string": "Tb6 Ni22 Ge8\n1.0\n-4.168646 -7.220306 0.000000\n-4.168646 7.220306 0.000000\n0.000000 0.000000 -8.596351\nTb Ni Ge\n6 22 8\ndirect\n0.804626 0.195374 0.750000 Tb\n0.195374 0.804626 0.250000 Tb\n0.390748 0.195374 0.750000 Tb\n0.609252 0.804626 0.250000 Tb\n0.804626 0.609252 0.750000 Tb\n0.195374 0.390748 0.250000 Tb\n0.841671 0.158329 0.403871 Ni\n0.158329 0.841671 0.596129 Ni\n0.316658 0.158329 0.403871 Ni\n0.158329 0.841671 0.903871 Ni\n0.683342 0.841671 0.596129 Ni\n0.841671 0.158329 0.096129 Ni\n0.841671 0.683342 0.403871 Ni\n0.683342 0.841671 0.903871 Ni\n0.158329 0.316658 0.596129 Ni\n0.316658 0.158329 0.096129 Ni\n0.158329 0.316658 0.903871 Ni\n0.841671 0.683342 0.096129 Ni\n0.433931 0.566069 0.750000 Ni\n0.566069 0.433931 0.250000 Ni\n0.132139 0.566069 0.750000 Ni\n0.867861 0.433931 0.250000 Ni\n0.433931 0.867861 0.750000 Ni\n0.566069 0.132139 0.250000 Ni\n0.666667 0.333333 0.006379 Ni\n0.333333 0.666667 0.993621 Ni\n0.333333 0.666667 0.506379 Ni\n0.666667 0.333333 0.493621 Ni\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.000000 0.000000 0.750000 Ge\n0.000000 0.000000 0.250000 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Tb",
"density": 9.068078377856928,
"density_atomic": 0.06956771597982214,
"volume": 517.4814135114292,
"volume_molar": 8.6565164245822,
"formula_full": "Tb6 Ni22 Ge8",
"formula_reduced": "Tb3Ni11Ge4",
"formula_anonymous": "A3B4C11",
"energy": -207.61672707,
"energy_per_atom": -5.7671313075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.61672707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.485471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.739000Z",
"spacegroup": 194
},
{
"id": "mp-623751",
"created_at": "2022-09-04T14:40:03.257369Z",
"structure_string": "Tb12 Ni4\n1.0\n6.335762 0.000000 0.000000\n0.000000 6.853241 0.000000\n0.000000 0.000000 9.627660\nTb Ni\n12 4\ndirect\n0.323525 0.678934 0.066248 Tb\n0.176475 0.178934 0.433752 Tb\n0.676475 0.321066 0.566248 Tb\n0.823525 0.821066 0.933752 Tb\n0.676475 0.321066 0.933752 Tb\n0.823525 0.821066 0.566248 Tb\n0.323525 0.678934 0.433752 Tb\n0.176475 0.178934 0.066248 Tb\n0.856569 0.536498 0.250000 Tb\n0.643431 0.036498 0.250000 Tb\n0.143431 0.463502 0.750000 Tb\n0.356569 0.963502 0.750000 Tb\n0.058566 0.890043 0.250000 Ni\n0.441434 0.390043 0.250000 Ni\n0.941434 0.109957 0.750000 Ni\n0.558566 0.609957 0.750000 Ni\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"Ni"
],
"chemical_system": "Ni-Tb",
"density": 8.508013746847306,
"density_atomic": 0.03827404636379215,
"volume": 418.0378486225656,
"volume_molar": 15.734267296329138,
"formula_full": "Tb12 Ni4",
"formula_reduced": "Tb3Ni",
"formula_anonymous": "AB3",
"energy": -82.52749593,
"energy_per_atom": -5.157968495625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.52749593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.726000Z",
"spacegroup": 62
},
{
"id": "mp-1217666",
"created_at": "2022-09-04T14:40:16.689546Z",
"structure_string": "Tb3 Nd1 Fe34\n1.0\n4.262929 2.460844 4.144652\n-4.262929 2.460844 4.144652\n0.000000 -9.839820 8.287198\nTb Nd Fe\n3 1 34\ndirect\n0.658375 0.658375 0.829095 Tb\n0.341018 0.341018 0.170588 Tb\n0.341688 0.341688 0.670738 Tb\n0.657770 0.657770 0.328954 Nd\n0.903749 0.903749 0.452050 Fe\n0.903222 0.903222 0.951497 Fe\n0.096986 0.096986 0.048227 Fe\n0.096870 0.096870 0.548629 Fe\n0.000622 0.000622 0.249783 Fe\n0.000074 0.000074 0.749987 Fe\n0.000616 0.499569 0.500496 Fe\n0.000033 0.499988 0.999859 Fe\n0.499988 0.000033 0.999859 Fe\n0.499569 0.000616 0.500496 Fe\n0.845582 0.342346 0.171078 Fe\n0.844998 0.343283 0.671789 Fe\n0.342257 0.342257 0.422819 Fe\n0.343403 0.343403 0.922448 Fe\n0.342346 0.845582 0.171078 Fe\n0.343283 0.844998 0.671789 Fe\n0.155137 0.656788 0.328436 Fe\n0.155043 0.656722 0.828237 Fe\n0.656603 0.656603 0.076779 Fe\n0.656848 0.656848 0.578380 Fe\n0.656788 0.155137 0.328436 Fe\n0.656722 0.155043 0.828237 Fe\n0.292145 0.707071 0.500655 Fe\n0.293679 0.706363 0.999841 Fe\n0.707039 0.001045 0.146007 Fe\n0.706436 0.999929 0.646943 Fe\n0.000864 0.292170 0.353541 Fe\n0.000052 0.293616 0.853131 Fe\n0.292170 0.000864 0.353541 Fe\n0.293616 0.000052 0.853131 Fe\n0.001045 0.707039 0.146007 Fe\n0.999929 0.706436 0.646943 Fe\n0.707071 0.292145 0.500655 Fe\n0.706363 0.293679 0.999841 Fe\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Tb",
"Nd",
"Fe"
],
"chemical_system": "Fe-Nd-Tb",
"density": 8.022063809446443,
"density_atomic": 0.07285569299635182,
"volume": 521.5790068993348,
"volume_molar": 8.265847886865277,
"formula_full": "Tb3 Nd1 Fe34",
"formula_reduced": "Tb3NdFe34",
"formula_anonymous": "AB3C34",
"energy": -306.30121606,
"energy_per_atom": -8.060558317368422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.30121606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.087654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.886000Z",
"spacegroup": 8
},
{
"id": "mp-1187295",
"created_at": "2022-09-04T14:45:20.727056Z",
"structure_string": "Tb3 Nd1\n1.0\n-2.538428 2.538428 5.080357\n2.538428 -2.538428 5.080357\n2.538428 2.538428 -5.080357\nTb Nd\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Nd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Nd"
],
"chemical_system": "Nd-Tb",
"density": 7.875341561633332,
"density_atomic": 0.030547527843110968,
"volume": 130.9434930559225,
"volume_molar": 19.714003669721194,
"formula_full": "Tb3 Nd1",
"formula_reduced": "Tb3Nd",
"formula_anonymous": "AB3",
"energy": -18.5909775,
"energy_per_atom": -4.647744375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.5909775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.881000Z",
"spacegroup": 139
},
{
"id": "mp-978008",
"created_at": "2022-09-04T14:45:07.939155Z",
"structure_string": "Tb6 Nd2\n1.0\n3.648487 -6.319364 0.000000\n3.648487 6.319364 0.000000\n0.000000 0.000000 5.769716\nTb Nd\n6 2\ndirect\n0.668919 0.834460 0.250000 Tb\n0.165540 0.331081 0.250000 Tb\n0.834460 0.165540 0.750000 Tb\n0.331081 0.165540 0.750000 Tb\n0.834460 0.668919 0.750000 Tb\n0.165540 0.834460 0.250000 Tb\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tb",
"Nd"
],
"chemical_system": "Nd-Tb",
"density": 7.7519811705366966,
"density_atomic": 0.0300690273295434,
"volume": 266.05449894748824,
"volume_molar": 20.027720531163073,
"formula_full": "Tb6 Nd2",
"formula_reduced": "Tb3Nd",
"formula_anonymous": "AB3",
"energy": -37.15070439,
"energy_per_atom": -4.64383804875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.15070439,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.532055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.160000Z",
"spacegroup": 194
},
{
"id": "mp-754415",
"created_at": "2022-09-04T14:45:58.363276Z",
"structure_string": "Tb6 Nb2 O14\n1.0\n3.773793 -5.310074 0.000000\n3.773793 5.310074 0.000000\n0.000000 0.000000 7.554363\nTb Nb O\n6 2 14\ndirect\n0.464239 0.999701 0.254106 Tb\n0.000299 0.535761 0.245894 Tb\n0.474217 0.474217 0.000000 Tb\n0.525783 0.525783 0.500000 Tb\n0.535761 0.000299 0.754106 Tb\n0.999701 0.464239 0.745894 Tb\n0.003400 0.003400 0.500000 Nb\n0.996600 0.996600 0.000000 Nb\n0.929833 0.070167 0.750000 O\n0.637766 0.362234 0.750000 O\n0.314897 0.061229 0.538334 O\n0.938771 0.685103 0.961666 O\n0.629441 0.370559 0.250000 O\n0.918607 0.672584 0.527904 O\n0.327416 0.081393 0.972096 O\n0.081393 0.327416 0.027904 O\n0.672584 0.918607 0.472096 O\n0.370559 0.629441 0.750000 O\n0.685103 0.938771 0.038334 O\n0.061229 0.314897 0.461666 O\n0.362234 0.637766 0.250000 O\n0.070167 0.929833 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tb",
"Nb",
"O"
],
"chemical_system": "Nb-O-Tb",
"density": 7.477424292842212,
"density_atomic": 0.07266347906141987,
"volume": 302.76557473120954,
"volume_molar": 8.287713219607468,
"formula_full": "Tb6 Nb2 O14",
"formula_reduced": "Tb3NbO7",
"formula_anonymous": "AB3C7",
"energy": -199.63794272,
"energy_per_atom": -9.074451941818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.01994272,
"band_gap": 2.5783,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.215000Z",
"spacegroup": 20
},
{
"id": "mp-756135",
"created_at": "2022-09-04T14:41:13.636743Z",
"structure_string": "Tb6 Nb2 O14\n1.0\n3.695509 -5.317275 0.000000\n3.695509 5.317275 0.000000\n0.000000 0.000000 7.577520\nTb Nb O\n6 2 14\ndirect\n0.514836 0.056097 0.250000 Tb\n0.943903 0.485164 0.750000 Tb\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.056097 0.514836 0.250000 Tb\n0.485164 0.943903 0.750000 Tb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.886810 0.151858 0.250000 O\n0.848142 0.113190 0.750000 O\n0.434361 0.175909 0.533611 O\n0.824091 0.565639 0.033611 O\n0.824091 0.565639 0.466389 O\n0.434361 0.175909 0.966389 O\n0.423192 0.423192 0.250000 O\n0.576808 0.576808 0.750000 O\n0.175909 0.434361 0.533611 O\n0.565639 0.824091 0.033611 O\n0.565639 0.824091 0.466389 O\n0.175909 0.434361 0.966389 O\n0.151858 0.886810 0.250000 O\n0.113190 0.848142 0.750000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tb",
"Nb",
"O"
],
"chemical_system": "Nb-O-Tb",
"density": 7.602178184890413,
"density_atomic": 0.07387580184365823,
"volume": 297.79710610191586,
"volume_molar": 8.151709503938147,
"formula_full": "Tb6 Nb2 O14",
"formula_reduced": "Tb3NbO7",
"formula_anonymous": "AB3C7",
"energy": -199.07880917,
"energy_per_atom": -9.049036780454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.46080917000003,
"band_gap": 2.5846,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.616000Z",
"spacegroup": 63
}
]
}