HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": null,
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12193",
"results": [
{
"id": "mp-562216",
"created_at": "2022-09-04T14:39:26.997844Z",
"structure_string": "Ba8 Co4 Si8 O28\n1.0\n4.715073 6.428525 -3.106695\n-8.781799 6.441107 0.000000\n0.003943 0.005376 8.569002\nBa Co Si O\n8 4 8 28\ndirect\n0.227310 0.959038 0.974137 Ba\n0.727310 0.459038 0.974137 Ba\n0.772690 0.040962 0.025863 Ba\n0.272690 0.540962 0.025863 Ba\n0.772690 0.959038 0.525863 Ba\n0.272690 0.459038 0.525863 Ba\n0.227310 0.040962 0.474137 Ba\n0.727310 0.540962 0.474137 Ba\n0.000000 0.742613 0.250000 Co\n0.000000 0.257387 0.750000 Co\n0.500000 0.242613 0.250000 Co\n0.500000 0.757387 0.750000 Co\n0.613287 0.781111 0.137788 Si\n0.113287 0.281111 0.137788 Si\n0.386713 0.218889 0.862212 Si\n0.886713 0.718889 0.862212 Si\n0.386713 0.781111 0.362212 Si\n0.886713 0.281111 0.362212 Si\n0.613287 0.218889 0.637788 Si\n0.113287 0.718889 0.637788 Si\n0.500000 0.166558 0.750000 O\n0.000000 0.666558 0.750000 O\n0.500000 0.833442 0.250000 O\n0.000000 0.333442 0.250000 O\n0.472864 0.851534 0.543544 O\n0.972864 0.351534 0.543544 O\n0.527136 0.851534 0.956456 O\n0.027136 0.351534 0.956456 O\n0.527136 0.148466 0.456456 O\n0.027136 0.648466 0.456456 O\n0.472864 0.148466 0.043544 O\n0.972864 0.648466 0.043544 O\n0.391098 0.632227 0.366842 O\n0.891098 0.132227 0.366842 O\n0.608902 0.632227 0.133158 O\n0.108902 0.132227 0.133158 O\n0.391098 0.367773 0.866842 O\n0.891098 0.867773 0.866842 O\n0.608902 0.367773 0.633158 O\n0.108902 0.867773 0.633158 O\n0.200407 0.842591 0.264521 O\n0.700407 0.342591 0.264521 O\n0.799593 0.157409 0.735479 O\n0.299593 0.657409 0.735479 O\n0.799593 0.842591 0.235479 O\n0.299593 0.342591 0.235479 O\n0.200407 0.157409 0.764521 O\n0.700407 0.657409 0.764521 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Si",
"O"
],
"chemical_system": "Ba-Co-O-Si",
"density": 4.4781302293626295,
"density_atomic": 0.06449677936412417,
"volume": 744.2232073172266,
"volume_molar": 9.337118565256251,
"formula_full": "Ba8 Co4 Si8 O28",
"formula_reduced": "Ba2CoSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -372.61563606,
"energy_per_atom": -7.762825751249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.82763606,
"band_gap": 1.7828,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.43e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.388000Z",
"spacegroup": 15
},
{
"id": "mp-21153",
"created_at": "2022-09-04T14:39:27.010521Z",
"structure_string": "Er4 Ge4 Ir4\n1.0\n4.297074 0.000000 0.000000\n0.000000 6.828967 0.000000\n0.000000 0.000000 7.606533\nEr Ge Ir\n4 4 4\ndirect\n0.750000 0.494582 0.808203 Er\n0.250000 0.005418 0.308203 Er\n0.750000 0.994582 0.691797 Er\n0.250000 0.505418 0.191797 Er\n0.250000 0.790167 0.888025 Ge\n0.250000 0.290167 0.611975 Ge\n0.750000 0.209833 0.111975 Ge\n0.750000 0.709833 0.388025 Ge\n0.250000 0.661636 0.563987 Ir\n0.250000 0.161636 0.936013 Ir\n0.750000 0.838364 0.063987 Ir\n0.750000 0.338364 0.436013 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Ir"
],
"chemical_system": "Er-Ge-Ir",
"density": 12.858634015110365,
"density_atomic": 0.05376091423165007,
"volume": 223.2104898419933,
"volume_molar": 11.201708241141949,
"formula_full": "Er4 Ge4 Ir4",
"formula_reduced": "ErGeIr",
"formula_anonymous": "ABC",
"energy": -83.5253091,
"energy_per_atom": -6.960442425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.5253091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004962,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.027000Z",
"spacegroup": 62
},
{
"id": "mp-1209048",
"created_at": "2022-09-04T14:39:27.058322Z",
"structure_string": "Sc4 B8 Ru10\n1.0\n0.000000 -3.010062 0.000000\n-8.531674 0.000000 -0.003122\n-0.005451 0.000000 -10.100061\nSc B Ru\n4 8 10\ndirect\n0.500000 0.843261 0.180947 Sc\n0.500000 0.156739 0.819053 Sc\n0.500000 0.657459 0.680455 Sc\n0.500000 0.342541 0.319545 Sc\n0.500000 0.965196 0.589574 B\n0.500000 0.034804 0.410426 B\n0.500000 0.851682 0.899525 B\n0.500000 0.148318 0.100475 B\n0.500000 0.647598 0.398561 B\n0.500000 0.352402 0.601439 B\n0.500000 0.466441 0.910154 B\n0.500000 0.533559 0.089846 B\n0.000000 0.659333 0.953041 Ru\n0.000000 0.340667 0.046959 Ru\n0.000000 0.840110 0.451968 Ru\n0.000000 0.159890 0.548032 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.404158 0.761900 Ru\n0.000000 0.595842 0.238100 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.903543 0.738830 Ru\n0.000000 0.096457 0.261170 Ru\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sc",
"B",
"Ru"
],
"chemical_system": "B-Ru-Sc",
"density": 8.175425240830664,
"density_atomic": 0.08481820480492368,
"volume": 259.37827911588744,
"volume_molar": 7.1000568496474665,
"formula_full": "Sc4 B8 Ru10",
"formula_reduced": "Sc2B4Ru5",
"formula_anonymous": "A2B4C5",
"energy": -185.34716312,
"energy_per_atom": -8.424871050909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.34716312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.498000Z",
"spacegroup": 55
},
{
"id": "mp-1173732",
"created_at": "2022-09-04T14:39:27.058701Z",
"structure_string": "Na6 Sm2 Ti4 Nb4 O24\n1.0\n5.505349 0.000000 0.000000\n0.000000 5.610447 0.000000\n0.000000 0.000000 15.593113\nNa Sm Ti Nb O\n6 2 4 4 24\ndirect\n0.999392 0.984625 0.372157 Na\n0.999392 0.984625 0.877843 Na\n0.500608 0.484625 0.877843 Na\n0.500608 0.484625 0.372157 Na\n0.505237 0.530331 0.625000 Na\n0.994763 0.030331 0.625000 Na\n0.509563 0.549894 0.125000 Sm\n0.990437 0.049894 0.125000 Sm\n0.489849 0.020278 0.253026 Ti\n0.489849 0.020278 0.996974 Ti\n0.010151 0.520278 0.253026 Ti\n0.010151 0.520278 0.996974 Ti\n0.495698 0.018570 0.751847 Nb\n0.495698 0.018570 0.498153 Nb\n0.004302 0.518570 0.498153 Nb\n0.004302 0.518570 0.751847 Nb\n0.081997 0.467759 0.125000 O\n0.067595 0.478018 0.625000 O\n0.206980 0.202762 0.480413 O\n0.206728 0.196804 0.260312 O\n0.206980 0.202762 0.769587 O\n0.206728 0.196804 0.989688 O\n0.293272 0.696804 0.260312 O\n0.293020 0.702762 0.480413 O\n0.293020 0.702762 0.769587 O\n0.293272 0.696804 0.989688 O\n0.418003 0.967759 0.125000 O\n0.432405 0.978018 0.625000 O\n0.567745 0.008299 0.878787 O\n0.567745 0.008299 0.371213 O\n0.709954 0.271543 0.028166 O\n0.709954 0.271543 0.221834 O\n0.707859 0.284118 0.733963 O\n0.707859 0.284118 0.516037 O\n0.790046 0.771543 0.028166 O\n0.790046 0.771543 0.221834 O\n0.792141 0.784118 0.516037 O\n0.792141 0.784118 0.733963 O\n0.932255 0.508299 0.371213 O\n0.932255 0.508299 0.878787 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Sm",
"Ti",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O-Sm-Ti",
"density": 4.77765730839106,
"density_atomic": 0.08305099611074072,
"volume": 481.631790986152,
"volume_molar": 7.251136099523767,
"formula_full": "Na6 Sm2 Ti4 Nb4 O24",
"formula_reduced": "Na3SmTi2Nb2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -333.56935374,
"energy_per_atom": -8.3392338435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.08135374,
"band_gap": 2.4601999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.246000Z",
"spacegroup": 26
},
{
"id": "mp-1094164",
"created_at": "2022-09-04T14:39:27.095198Z",
"structure_string": "La3 Mg3\n1.0\n3.034822 5.262531 0.000000\n-3.034822 5.262531 0.000000\n0.000000 3.530267 5.752033\nLa Mg\n3 3\ndirect\n0.997378 0.319069 0.007560 La\n0.680931 0.002622 0.992440 La\n0.485499 0.514501 0.500000 La\n0.334721 0.665279 0.000000 Mg\n0.169492 0.168022 0.501143 Mg\n0.831978 0.830508 0.498857 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 4.425263260540478,
"density_atomic": 0.03265667731272489,
"volume": 183.72965328172134,
"volume_molar": 18.440763897475364,
"formula_full": "La3 Mg3",
"formula_reduced": "LaMg",
"formula_anonymous": "AB",
"energy": -19.69772974,
"energy_per_atom": -3.2829549566666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.69772974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7244089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.609000Z",
"spacegroup": 5
},
{
"id": "mp-23238",
"created_at": "2022-09-04T14:39:27.012087Z",
"structure_string": "Ta12 I28\n1.0\n7.626139 -8.151650 0.000000\n7.626139 8.151650 0.000000\n0.000000 0.000000 12.922598\nTa I\n12 28\ndirect\n0.905345 0.094655 0.932066 Ta\n0.594655 0.405345 0.432066 Ta\n0.405345 0.594655 0.567934 Ta\n0.094655 0.905345 0.067934 Ta\n0.849862 0.944451 0.105291 Ta\n0.650138 0.555549 0.605291 Ta\n0.555549 0.650138 0.394709 Ta\n0.944451 0.849862 0.894709 Ta\n0.150138 0.055549 0.894709 Ta\n0.349862 0.444451 0.394709 Ta\n0.444451 0.349862 0.605291 Ta\n0.055549 0.150138 0.105291 Ta\n0.626197 0.873803 0.250000 I\n0.873803 0.626197 0.750000 I\n0.373803 0.126197 0.750000 I\n0.126197 0.373803 0.250000 I\n0.671044 0.082332 0.019194 I\n0.828956 0.417668 0.519194 I\n0.417668 0.828956 0.480806 I\n0.082332 0.671044 0.980806 I\n0.328956 0.917668 0.980806 I\n0.171044 0.582332 0.480806 I\n0.582332 0.171044 0.519194 I\n0.917668 0.328956 0.019194 I\n0.256242 0.256242 0.000000 I\n0.243758 0.243758 0.500000 I\n0.743758 0.743758 0.000000 I\n0.756242 0.756242 0.500000 I\n0.881137 0.118863 0.262731 I\n0.618863 0.381137 0.762731 I\n0.381137 0.618863 0.237269 I\n0.118863 0.881137 0.737269 I\n0.713122 0.531070 0.266529 I\n0.786878 0.968930 0.766529 I\n0.968930 0.786878 0.233471 I\n0.531070 0.713122 0.733471 I\n0.286878 0.468930 0.733471 I\n0.213122 0.031070 0.233471 I\n0.031070 0.213122 0.766529 I\n0.468930 0.286878 0.266529 I\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ta",
"I"
],
"chemical_system": "I-Ta",
"density": 5.916593574267447,
"density_atomic": 0.024896019759277948,
"volume": 1606.6825294470327,
"volume_molar": 24.189170872407193,
"formula_full": "Ta12 I28",
"formula_reduced": "Ta3I7",
"formula_anonymous": "A3B7",
"energy": -214.62064373,
"energy_per_atom": -5.36551609325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.00864373,
"band_gap": 0.8864000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.559000Z",
"spacegroup": 64
},
{
"id": "mp-530754",
"created_at": "2022-09-04T14:39:27.013042Z",
"structure_string": "Mg5 Al34 O56\n1.0\n2.873521 4.926259 0.000000\n-2.873521 4.926259 0.000000\n0.000000 3.021194 32.682625\nMg Al O\n5 34 56\ndirect\n0.514577 0.514577 0.437660 Mg\n0.802650 0.802650 0.585791 Mg\n0.087717 0.087717 0.732609 Mg\n0.374000 0.374000 0.880197 Mg\n0.484881 0.484881 0.546357 Mg\n0.663752 0.663752 0.028160 Al\n0.145957 0.639153 0.076770 Al\n0.018327 0.018327 0.010353 Al\n0.934298 0.934298 0.160098 Al\n0.639153 0.145957 0.076770 Al\n0.430014 0.926371 0.213210 Al\n0.276668 0.276668 0.144160 Al\n0.220108 0.220108 0.298252 Al\n0.926371 0.430014 0.213210 Al\n0.707288 0.215362 0.351987 Al\n0.571764 0.571764 0.283210 Al\n0.637373 0.637373 0.128277 Al\n0.998098 0.998098 0.495997 Al\n0.215362 0.707288 0.351987 Al\n0.998676 0.503667 0.495692 Al\n0.850091 0.850091 0.422787 Al\n0.918417 0.918417 0.267926 Al\n0.282577 0.282577 0.641265 Al\n0.503667 0.998676 0.495692 Al\n0.282081 0.792654 0.641197 Al\n0.143902 0.143902 0.567443 Al\n0.199908 0.199908 0.405457 Al\n0.567856 0.567856 0.787829 Al\n0.792654 0.282081 0.641197 Al\n0.427928 0.427928 0.716159 Al\n0.567460 0.077932 0.787746 Al\n0.855937 0.855937 0.933311 Al\n0.077932 0.567460 0.787746 Al\n0.854269 0.364697 0.933166 Al\n0.714050 0.714050 0.862109 Al\n0.768318 0.768318 0.697414 Al\n0.364697 0.854269 0.933166 Al\n0.054511 0.054511 0.842472 Al\n0.349302 0.349302 0.987290 Al\n0.318010 0.808157 0.033374 O\n0.955805 0.955805 0.103307 O\n0.808157 0.318010 0.033374 O\n0.841043 0.841043 0.033811 O\n0.583999 0.092526 0.174826 O\n0.463688 0.463688 0.105490 O\n0.238078 0.238078 0.243772 O\n0.473923 0.976284 0.105335 O\n0.092526 0.583999 0.174826 O\n0.336199 0.336199 0.039043 O\n0.976284 0.473923 0.105335 O\n0.107946 0.107946 0.176960 O\n0.874157 0.376536 0.317170 O\n0.746385 0.746385 0.247987 O\n0.761964 0.267791 0.249722 O\n0.522884 0.522884 0.380681 O\n0.376536 0.874157 0.317170 O\n0.614977 0.614977 0.181702 O\n0.267791 0.761964 0.249722 O\n0.390050 0.390050 0.318178 O\n0.149999 0.691241 0.466860 O\n0.025407 0.025407 0.392294 O\n0.821113 0.821113 0.528630 O\n0.691241 0.149999 0.466860 O\n0.048088 0.548522 0.394999 O\n0.898623 0.898623 0.323368 O\n0.548522 0.048088 0.394999 O\n0.689496 0.689496 0.465478 O\n0.431374 0.978488 0.610307 O\n0.301650 0.301650 0.533644 O\n0.108844 0.108844 0.673619 O\n0.978488 0.431374 0.610307 O\n0.175794 0.175794 0.466307 O\n0.301272 0.861442 0.533639 O\n0.861442 0.301272 0.533639 O\n0.977651 0.977651 0.610244 O\n0.713028 0.266870 0.754290 O\n0.596686 0.596686 0.680528 O\n0.596875 0.126457 0.680421 O\n0.461110 0.461110 0.615779 O\n0.394356 0.394356 0.818791 O\n0.266870 0.713028 0.754290 O\n0.126457 0.596875 0.680421 O\n0.265992 0.265992 0.754130 O\n0.996627 0.555288 0.897049 O\n0.882508 0.882508 0.822304 O\n0.683277 0.683277 0.963307 O\n0.882143 0.416201 0.822153 O\n0.555288 0.996627 0.897049 O\n0.748721 0.748721 0.755559 O\n0.555983 0.555983 0.896752 O\n0.416201 0.882143 0.822153 O\n0.173622 0.173622 0.963801 O\n0.177709 0.692763 0.960812 O\n0.037634 0.037634 0.897682 O\n0.692763 0.177709 0.960812 O\n",
"nsites": 95,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.4723295314528415,
"density_atomic": 0.10267035462442112,
"volume": 925.2914373143049,
"volume_molar": 5.865510820557326,
"formula_full": "Mg5 Al34 O56",
"formula_reduced": "Mg5Al34O56",
"formula_anonymous": "A5B34C56",
"energy": -723.78672247,
"energy_per_atom": -7.618807604947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -685.31472247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8275582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.909000Z",
"spacegroup": 8
}
]
}