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=band_gap&page=109",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=107",
"results": [
{
"id": "mp-764903",
"created_at": "2022-09-04T14:39:07.577839Z",
"structure_string": "Li12 Fe2 O10 F2\n1.0\n-5.530552 0.000000 0.000000\n2.732952 4.911446 0.000000\n-0.024176 -0.278587 -10.543193\nLi Fe O F\n12 2 10 2\ndirect\n0.978572 0.319768 0.237556 Li\n0.656679 0.330295 0.070957 Li\n0.684732 0.325453 0.567644 Li\n0.739340 0.716567 0.235979 Li\n0.336700 0.975970 0.257744 Li\n0.384559 0.381317 0.364223 Li\n0.634596 0.961839 0.747672 Li\n0.336758 0.324960 0.740726 Li\n0.347054 0.665520 0.067681 Li\n0.325334 0.658038 0.574531 Li\n0.994117 0.379208 0.862699 Li\n0.989934 0.723335 0.743396 Li\n0.008644 0.001504 0.999199 Fe\n0.999269 0.998276 0.499213 Fe\n0.985902 0.028777 0.828679 O\n0.027959 0.038840 0.329415 O\n0.682588 0.973193 0.554568 O\n0.994684 0.700657 0.561584 O\n0.650557 0.340256 0.266063 O\n0.714622 0.693599 0.048586 O\n0.320450 0.302391 0.544239 O\n0.287562 0.643672 0.765040 O\n0.008021 0.317147 0.043611 O\n0.296826 0.994324 0.073440 O\n0.680960 0.333931 0.766328 F\n0.347661 0.644541 0.266896 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.2785658582813784,
"density_atomic": 0.09078693153316089,
"volume": 286.3848305138854,
"volume_molar": 6.63326831108985,
"formula_full": "Li12 Fe2 O10 F2",
"formula_reduced": "Li6FeO5F",
"formula_anonymous": "ABC5D6",
"energy": -145.00107403,
"energy_per_atom": -5.576964385769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.69507403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9990952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.973000Z",
"spacegroup": 1
},
{
"id": "mp-758922",
"created_at": "2022-09-04T14:39:09.481032Z",
"structure_string": "Li8 Ti4 Ni6 O20\n1.0\n-6.527871 0.000000 0.000000\n3.206990 7.063727 0.000000\n-0.030903 -0.823546 -7.762117\nLi Ti Ni O\n8 4 6 20\ndirect\n0.190777 0.605236 0.401149 Li\n0.887744 0.195915 0.301941 Li\n0.751954 0.510059 0.247618 Li\n0.248046 0.489941 0.752382 Li\n0.112256 0.804085 0.698059 Li\n0.809223 0.394764 0.598851 Li\n0.681888 0.599670 0.913228 Li\n0.318112 0.400330 0.086772 Li\n0.643486 0.695562 0.544124 Ti\n0.356514 0.304438 0.455876 Ti\n0.172239 0.690744 0.050711 Ti\n0.827761 0.309256 0.949289 Ti\n0.045806 0.901504 0.344298 Ni\n0.954194 0.098496 0.655702 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.545354 0.902537 0.848796 Ni\n0.454646 0.097463 0.151204 Ni\n0.208064 0.041800 0.550890 O\n0.082796 0.325650 0.538978 O\n0.917204 0.674350 0.461022 O\n0.604501 0.241485 0.383050 O\n0.791936 0.958200 0.449110 O\n0.461432 0.530806 0.347437 O\n0.090466 0.223739 0.872633 O\n0.306416 0.848474 0.273747 O\n0.693584 0.151526 0.726253 O\n0.971300 0.542980 0.845654 O\n0.538568 0.469194 0.652563 O\n0.824697 0.861458 0.761190 O\n0.175303 0.138542 0.238810 O\n0.395499 0.758515 0.616950 O\n0.028700 0.457020 0.154346 O\n0.742234 0.067860 0.061040 O\n0.909534 0.776261 0.127367 O\n0.587219 0.346115 0.033503 O\n0.412781 0.653885 0.966497 O\n0.257766 0.932140 0.938960 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.264294483835191,
"density_atomic": 0.10616905265806117,
"volume": 357.9197426050947,
"volume_molar": 5.672218607239078,
"formula_full": "Li8 Ti4 Ni6 O20",
"formula_reduced": "Li4Ti2Ni3O10",
"formula_anonymous": "A2B3C4D10",
"energy": -264.8185867,
"energy_per_atom": -6.968910176315791,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.8325867,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.571000Z",
"spacegroup": 2
},
{
"id": "mp-769454",
"created_at": "2022-09-04T14:39:09.483088Z",
"structure_string": "Li9 Ni10 O20\n1.0\n6.425240 0.000000 0.000000\n0.157582 7.584909 0.000000\n0.162597 2.889358 7.014994\nLi Ni O\n9 10 20\ndirect\n0.692614 0.309958 0.809106 Li\n0.205214 0.790205 0.805887 Li\n0.401330 0.596003 0.608946 Li\n0.895295 0.104013 0.600229 Li\n0.104705 0.895987 0.399771 Li\n0.598670 0.403997 0.391054 Li\n0.307386 0.690042 0.190894 Li\n0.794786 0.209795 0.194113 Li\n0.000000 0.000000 0.000000 Li\n0.598368 0.899944 0.899639 Ni\n0.102320 0.400742 0.898795 Ni\n0.799755 0.699523 0.700985 Ni\n0.000000 0.500000 0.500000 Ni\n0.297982 0.197432 0.699805 Ni\n0.702018 0.802568 0.300195 Ni\n0.500000 0.000000 0.500000 Ni\n0.897680 0.599258 0.101205 Ni\n0.200245 0.300477 0.299015 Ni\n0.401632 0.100056 0.100361 Ni\n0.320709 0.951757 0.955100 O\n0.876438 0.846821 0.842350 O\n0.825733 0.455648 0.952113 O\n0.513792 0.779693 0.727884 O\n0.379070 0.339265 0.842651 O\n0.083816 0.644815 0.644284 O\n0.578819 0.146084 0.640588 O\n0.778442 0.948820 0.445639 O\n0.018503 0.251841 0.755741 O\n0.721021 0.555076 0.558279 O\n0.278979 0.444924 0.441721 O\n0.916184 0.355185 0.355716 O\n0.421181 0.853916 0.359412 O\n0.221558 0.051180 0.554361 O\n0.981497 0.748159 0.244259 O\n0.620930 0.660735 0.157349 O\n0.486208 0.220307 0.272116 O\n0.123562 0.153179 0.157650 O\n0.679291 0.048243 0.044900 O\n0.174267 0.544352 0.047887 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.708483445396204,
"density_atomic": 0.11407686406002131,
"volume": 341.87475542350313,
"volume_molar": 5.279020255002331,
"formula_full": "Li9 Ni10 O20",
"formula_reduced": "Li9(NiO2)10",
"formula_anonymous": "A9B10C20",
"energy": -230.35209548,
"energy_per_atom": -5.906463986666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.20209548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0211368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.353000Z",
"spacegroup": 2
},
{
"id": "mp-674953",
"created_at": "2022-09-04T14:39:09.558171Z",
"structure_string": "Cu4 Ge2 Te6\n1.0\n6.365940 3.678892 0.000000\n-6.365940 3.678892 0.000000\n0.000000 2.447768 6.964746\nCu Ge Te\n4 2 6\ndirect\n0.991029 0.159825 0.005383 Cu\n0.334508 0.834949 0.002274 Cu\n0.159825 0.991029 0.505383 Cu\n0.834949 0.334508 0.502274 Cu\n0.677333 0.505567 0.991099 Ge\n0.505567 0.677333 0.491099 Ge\n0.054930 0.888940 0.873722 Te\n0.706708 0.199905 0.871309 Te\n0.355200 0.535631 0.884321 Te\n0.535631 0.355200 0.384321 Te\n0.199905 0.706708 0.371309 Te\n0.888940 0.054930 0.373722 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"Te"
],
"chemical_system": "Cu-Ge-Te",
"density": 5.930400484010611,
"density_atomic": 0.03678462967551234,
"volume": 326.22321077731124,
"volume_molar": 16.37135078733431,
"formula_full": "Cu4 Ge2 Te6",
"formula_reduced": "Cu2GeTe3",
"formula_anonymous": "AB2C3",
"energy": -48.13175414,
"energy_per_atom": -4.010979511666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.59975414,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.079000Z",
"spacegroup": 9
},
{
"id": "mp-1216323",
"created_at": "2022-09-04T14:39:09.563494Z",
"structure_string": "V1 Mo1\n1.0\n-1.550605 -1.577575 1.577575\n-1.550605 1.577575 -1.577575\n0.000000 -3.002664 -3.002664\nV Mo\n1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 2,
"nelements": 2,
"elements": [
"V",
"Mo"
],
"chemical_system": "Mo-V",
"density": 8.301532504178253,
"density_atomic": 0.06807255819303756,
"volume": 29.380414855696717,
"volume_molar": 8.846649692410038,
"formula_full": "V1 Mo1",
"formula_reduced": "VMo",
"formula_anonymous": "AB",
"energy": -20.13310171,
"energy_per_atom": -10.066550855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.13310171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.238000Z",
"spacegroup": 65
},
{
"id": "mp-20560",
"created_at": "2022-09-04T14:39:09.568257Z",
"structure_string": "Ce2 S2\n1.0\n3.965924 0.000000 0.000000\n0.000000 3.965924 0.000000\n0.000000 0.000000 10.419658\nCe S\n2 2\ndirect\n0.500000 0.000000 0.379532 Ce\n0.000000 0.500000 0.620468 Ce\n0.000000 0.500000 0.346366 S\n0.500000 0.000000 0.653634 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"S"
],
"chemical_system": "Ce-S",
"density": 3.4891695962585785,
"density_atomic": 0.024407188309329038,
"volume": 163.88614490556046,
"volume_molar": 24.67363583087605,
"formula_full": "Ce2 S2",
"formula_reduced": "CeS",
"formula_anonymous": "AB",
"energy": -28.04605238,
"energy_per_atom": -7.011513095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.04005238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8892719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31Z",
"spacegroup": 129
},
{
"id": "mp-977443",
"created_at": "2022-09-04T14:39:09.594374Z",
"structure_string": "Zr1 Ge1 Ru2\n1.0\n0.000000 3.151015 3.151015\n3.151015 0.000000 3.151015\n3.151015 3.151015 0.000000\nZr Ge Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ge\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Ge",
"Ru"
],
"chemical_system": "Ge-Ru-Zr",
"density": 9.713002976249195,
"density_atomic": 0.06392615506440973,
"volume": 62.57219749834386,
"volume_molar": 9.420464524938666,
"formula_full": "Zr1 Ge1 Ru2",
"formula_reduced": "ZrGeRu2",
"formula_anonymous": "ABC2",
"energy": -34.1114647,
"energy_per_atom": -8.527866175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.1114647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.899000Z",
"spacegroup": 225
},
{
"id": "mp-1188570",
"created_at": "2022-09-04T14:39:07.670015Z",
"structure_string": "U4 Tc4 C8\n1.0\n3.188780 0.000000 0.000000\n0.000000 5.596761 0.000000\n0.000000 0.000000 11.000985\nU Tc C\n4 4 8\ndirect\n0.250000 0.082887 0.857774 U\n0.250000 0.582887 0.642226 U\n0.750000 0.917113 0.142226 U\n0.750000 0.417113 0.357774 U\n0.250000 0.417770 0.102115 Tc\n0.250000 0.917770 0.397885 Tc\n0.750000 0.582230 0.897885 Tc\n0.750000 0.082230 0.602115 Tc\n0.250000 0.158496 0.243660 C\n0.250000 0.658496 0.256340 C\n0.750000 0.841504 0.756340 C\n0.750000 0.341504 0.743660 C\n0.250000 0.743426 0.993367 C\n0.250000 0.243426 0.506633 C\n0.750000 0.256574 0.006633 C\n0.750000 0.756574 0.493367 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"U",
"Tc",
"C"
],
"chemical_system": "C-Tc-U",
"density": 12.180900242364766,
"density_atomic": 0.08149427325130057,
"volume": 196.33281409432846,
"volume_molar": 7.389649014268487,
"formula_full": "U4 Tc4 C8",
"formula_reduced": "UTcC2",
"formula_anonymous": "ABC2",
"energy": -163.29056927,
"energy_per_atom": -10.205660579375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.29056927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001762,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.174000Z",
"spacegroup": 62
},
{
"id": "mp-1187540",
"created_at": "2022-09-04T14:39:09.600931Z",
"structure_string": "Tl2 Rh6\n1.0\n2.855986 -4.946712 0.000000\n2.855986 4.946712 0.000000\n0.000000 0.000000 4.571290\nTl Rh\n2 6\ndirect\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.160467 0.320935 0.250000 Rh\n0.679065 0.839533 0.250000 Rh\n0.160467 0.839533 0.250000 Rh\n0.839533 0.679065 0.750000 Rh\n0.320935 0.160467 0.750000 Rh\n0.839533 0.160467 0.750000 Rh\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tl",
"Rh"
],
"chemical_system": "Rh-Tl",
"density": 13.192875644520448,
"density_atomic": 0.06193676488506437,
"volume": 129.16399516257502,
"volume_molar": 9.723046999912322,
"formula_full": "Tl2 Rh6",
"formula_reduced": "TlRh3",
"formula_anonymous": "AB3",
"energy": -47.74553665,
"energy_per_atom": -5.96819208125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.74553665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.037000Z",
"spacegroup": 194
},
{
"id": "mp-1186909",
"created_at": "2022-09-04T14:40:13.481992Z",
"structure_string": "Ru3 F1\n1.0\n0.000000 2.981325 2.981325\n2.981325 0.000000 2.981325\n2.981325 2.981325 0.000000\nRu F\n3 1\ndirect\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ru",
"F"
],
"chemical_system": "F-Ru",
"density": 10.095503850275673,
"density_atomic": 0.07547481027396377,
"volume": 52.9978145752274,
"volume_molar": 7.979007483609976,
"formula_full": "Ru3 F1",
"formula_reduced": "Ru3F",
"formula_anonymous": "AB3",
"energy": -28.7699964,
"energy_per_atom": -7.1924991,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.3079964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.166000Z",
"spacegroup": 225
},
{
"id": "mp-780994",
"created_at": "2022-09-04T14:39:09.496151Z",
"structure_string": "Li4 Mn4 Si8 O22\n1.0\n9.767173 0.000000 0.000000\n-1.047988 7.627840 0.000000\n-1.450580 -2.786071 6.341006\nLi Mn Si O\n4 4 8 22\ndirect\n0.906089 0.440996 0.590705 Li\n0.384920 0.445940 0.610247 Li\n0.615080 0.554060 0.389753 Li\n0.093911 0.559004 0.409295 Li\n0.667978 0.240688 0.787280 Mn\n0.109260 0.213679 0.658628 Mn\n0.890740 0.786321 0.341372 Mn\n0.332022 0.759312 0.212720 Mn\n0.248309 0.052636 0.370665 Si\n0.954076 0.239270 0.230804 Si\n0.523557 0.237066 0.220004 Si\n0.783410 0.599149 0.970772 Si\n0.216590 0.400851 0.029228 Si\n0.476443 0.762934 0.779996 Si\n0.045924 0.760730 0.769196 Si\n0.751691 0.947364 0.629335 Si\n0.811142 0.120568 0.648231 O\n0.401295 0.086321 0.255077 O\n0.343045 0.148717 0.591509 O\n0.021454 0.088547 0.253246 O\n0.693778 0.194852 0.132639 O\n0.357443 0.281785 0.035318 O\n0.654561 0.450353 0.812641 O\n0.619647 0.362620 0.408371 O\n0.124271 0.411010 0.808775 O\n0.008296 0.309200 0.064993 O\n0.065686 0.349868 0.437914 O\n0.934314 0.650132 0.562086 O\n0.991704 0.690800 0.935007 O\n0.875729 0.588990 0.191225 O\n0.380353 0.637380 0.591629 O\n0.345439 0.549647 0.187359 O\n0.642557 0.718215 0.964682 O\n0.306222 0.805148 0.867361 O\n0.978546 0.911453 0.746754 O\n0.656956 0.851283 0.408491 O\n0.598705 0.913679 0.744923 O\n0.188858 0.879432 0.351769 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.896984875685383,
"density_atomic": 0.08043683568817157,
"volume": 472.4203740101625,
"volume_molar": 7.486794711002748,
"formula_full": "Li4 Mn4 Si8 O22",
"formula_reduced": "Li2Mn2Si4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -235.37505508,
"energy_per_atom": -6.194080396842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.58905508000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.5045477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.067000Z",
"spacegroup": 2
},
{
"id": "mp-3522",
"created_at": "2022-09-04T14:39:19.193313Z",
"structure_string": "Mg1 Cu1 Sb1\n1.0\n0.000000 3.120305 3.120305\n3.120305 0.000000 3.120305\n3.120305 3.120305 0.000000\nMg Cu Sb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"Sb"
],
"chemical_system": "Cu-Mg-Sb",
"density": 5.728514683772858,
"density_atomic": 0.0493742052420848,
"volume": 60.76047169348475,
"volume_molar": 12.196937106072026,
"formula_full": "Mg1 Cu1 Sb1",
"formula_reduced": "MgCuSb",
"formula_anonymous": "ABC",
"energy": -10.83558446,
"energy_per_atom": -3.6118614866666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.64358446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.860000Z",
"spacegroup": 216
}
]
}