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=-energy_above_hull&page=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=102",
"results": [
{
"id": "mp-1193829",
"created_at": "2022-09-04T14:46:39.754541Z",
"structure_string": "Sb4 Xe2 F24\n1.0\n7.432890 0.000000 0.000000\n0.000000 9.700974 0.000000\n-2.338917 0.000000 8.060223\nSb Xe F\n4 2 24\ndirect\n0.046061 0.947078 0.142301 Sb\n0.953939 0.447078 0.857699 Sb\n0.691452 0.714132 0.303689 Sb\n0.308548 0.214132 0.696311 Sb\n0.686022 0.214815 0.289994 Xe\n0.313978 0.714815 0.710006 Xe\n0.866691 0.794234 0.163942 F\n0.133309 0.294234 0.836058 F\n0.207200 0.096556 0.138413 F\n0.792800 0.596556 0.861587 F\n0.201029 0.878201 0.344101 F\n0.798971 0.378201 0.655899 F\n0.146312 0.825924 0.012829 F\n0.853688 0.325924 0.987171 F\n0.489376 0.349617 0.299757 F\n0.510624 0.849617 0.700243 F\n0.855724 0.006436 0.955640 F\n0.144276 0.506436 0.044360 F\n0.535276 0.646186 0.429299 F\n0.464724 0.146186 0.570701 F\n0.837865 0.551195 0.322619 F\n0.162135 0.051195 0.677381 F\n0.871568 0.789161 0.490031 F\n0.128432 0.289161 0.509969 F\n0.539861 0.650298 0.095889 F\n0.460139 0.150298 0.904111 F\n0.919434 0.059238 0.281996 F\n0.080566 0.559238 0.718004 F\n0.573435 0.889458 0.259820 F\n0.426565 0.389458 0.740180 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sb",
"Xe",
"F"
],
"chemical_system": "F-Sb-Xe",
"density": 3.4445127271463956,
"density_atomic": 0.05161799734395442,
"volume": 581.1926371357692,
"volume_molar": 11.666746231690684,
"formula_full": "Sb4 Xe2 F24",
"formula_reduced": "Sb2XeF12",
"formula_anonymous": "AB2C12",
"energy": -130.18922113,
"energy_per_atom": -4.339640704333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.10122113,
"band_gap": 2.7297,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0236381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.294000Z",
"spacegroup": 4
},
{
"id": "mp-1195575",
"created_at": "2022-09-04T14:46:39.768000Z",
"structure_string": "K2 Na2 V8 H8 O22\n1.0\n8.374991 0.000000 -0.049221\n0.017070 0.000000 8.420745\n4.187496 -8.042461 -0.024610\nK Na V H O\n2 2 8 8 22\ndirect\n0.512464 0.750000 0.975072 K\n0.487536 0.250000 0.024928 K\n0.847309 0.750000 0.305383 Na\n0.152691 0.250000 0.694617 Na\n0.998820 0.344022 0.415953 V\n0.585227 0.155978 0.415953 V\n0.001180 0.655978 0.584047 V\n0.414773 0.844022 0.584047 V\n0.800482 0.038442 0.591871 V\n0.607647 0.461558 0.591871 V\n0.199518 0.961558 0.408129 V\n0.392353 0.538442 0.408129 V\n0.869996 0.820689 0.975152 H\n0.154852 0.679311 0.975152 H\n0.130004 0.179311 0.024848 H\n0.845148 0.320689 0.024848 H\n0.769983 0.964904 0.095739 H\n0.134278 0.535096 0.095739 H\n0.230017 0.035097 0.904261 H\n0.865722 0.464904 0.904261 H\n0.142456 0.460375 0.503934 O\n0.353610 0.039625 0.503934 O\n0.857544 0.539625 0.496067 O\n0.646390 0.960375 0.496067 O\n0.035791 0.144720 0.509146 O\n0.455062 0.355280 0.509146 O\n0.964209 0.855280 0.490854 O\n0.544938 0.644720 0.490854 O\n0.744452 0.250000 0.511095 O\n0.255548 0.750000 0.488905 O\n0.101855 0.337814 0.208874 O\n0.689272 0.162186 0.208874 O\n0.898145 0.662186 0.791126 O\n0.310728 0.837814 0.791126 O\n0.694662 0.024648 0.797123 O\n0.508215 0.475352 0.797123 O\n0.305338 0.975352 0.202877 O\n0.491785 0.524648 0.202877 O\n0.794600 0.850156 0.091197 O\n0.114203 0.649844 0.091197 O\n0.205400 0.149844 0.908803 O\n0.885797 0.350156 0.908803 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"H",
"O"
],
"chemical_system": "H-K-Na-O-V",
"density": 2.6107622964605657,
"density_atomic": 0.07404918580557514,
"volume": 567.1905712815797,
"volume_molar": 8.13262251905354,
"formula_full": "K2 Na2 V8 H8 O22",
"formula_reduced": "KNaV4H4O11",
"formula_anonymous": "ABC4D4E11",
"energy": -302.36810335,
"energy_per_atom": -7.1992405559523815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.65410335,
"band_gap": 2.4342,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0034549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.769000Z",
"spacegroup": 15
},
{
"id": "mp-1207143",
"created_at": "2022-09-04T14:46:39.784080Z",
"structure_string": "La1 Cd2 Cu1\n1.0\n0.000000 3.576729 3.576729\n3.576729 0.000000 3.576729\n3.576729 3.576729 0.000000\nLa Cd Cu\n1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Cd",
"Cu"
],
"chemical_system": "Cd-Cu-La",
"density": 7.752948901552651,
"density_atomic": 0.04370910237546206,
"volume": 91.51411908759692,
"volume_molar": 13.777772666822784,
"formula_full": "La1 Cd2 Cu1",
"formula_reduced": "LaCd2Cu",
"formula_anonymous": "ABC2",
"energy": -11.71363302,
"energy_per_atom": -2.928408255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.71363302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.007000Z",
"spacegroup": 216
},
{
"id": "mp-1210124",
"created_at": "2022-09-04T14:46:39.786798Z",
"structure_string": "Na4 Sr4 Ti4 F24\n1.0\n5.522223 0.000000 0.000000\n0.000000 9.615137 0.000000\n0.000000 0.000000 10.463866\nNa Sr Ti F\n4 4 4 24\ndirect\n0.043894 0.647904 0.084606 Na\n0.456106 0.352096 0.584606 Na\n0.956106 0.147904 0.415394 Na\n0.543894 0.852096 0.915394 Na\n0.506491 0.312835 0.175717 Sr\n0.993509 0.687165 0.675717 Sr\n0.493509 0.812835 0.324283 Sr\n0.006491 0.187165 0.824283 Sr\n0.037357 0.999339 0.125869 Ti\n0.462643 0.000661 0.625869 Ti\n0.962643 0.499339 0.374131 Ti\n0.537357 0.500661 0.874131 Ti\n0.206423 0.144440 0.588051 F\n0.293577 0.855560 0.088051 F\n0.793577 0.644440 0.911949 F\n0.706423 0.355560 0.411949 F\n0.213882 0.624015 0.295752 F\n0.286118 0.375985 0.795752 F\n0.786118 0.124015 0.204248 F\n0.713882 0.875985 0.704248 F\n0.220796 0.163388 0.046194 F\n0.279204 0.836612 0.546194 F\n0.779204 0.663388 0.453806 F\n0.720796 0.336612 0.953806 F\n0.161634 0.335909 0.316904 F\n0.338366 0.664091 0.816904 F\n0.838366 0.835909 0.183096 F\n0.661634 0.164091 0.683096 F\n0.357144 0.502801 0.034253 F\n0.142856 0.497199 0.534253 F\n0.642856 0.002801 0.465747 F\n0.857144 0.997199 0.965747 F\n0.220707 0.019312 0.285549 F\n0.279293 0.980688 0.785549 F\n0.779293 0.519312 0.214451 F\n0.720707 0.480688 0.714451 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Ti",
"F"
],
"chemical_system": "F-Na-Sr-Ti",
"density": 3.2573296513211165,
"density_atomic": 0.06479491347332139,
"volume": 555.5991677467493,
"volume_molar": 9.29415665086049,
"formula_full": "Na4 Sr4 Ti4 F24",
"formula_reduced": "NaSrTiF6",
"formula_anonymous": "ABCD6",
"energy": -222.84893952,
"energy_per_atom": -6.190248319999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.76093952,
"band_gap": 0.2774000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9997429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.732000Z",
"spacegroup": 19
},
{
"id": "mp-1213411",
"created_at": "2022-09-04T14:46:39.919511Z",
"structure_string": "Eu12 Ga20 O48\n1.0\n-6.317950 6.317950 6.317950\n6.317950 -6.317950 6.317950\n6.317950 6.317950 -6.317950\nEu Ga O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 Eu\n0.750000 0.625000 0.875000 Eu\n0.750000 0.125000 0.375000 Eu\n0.125000 0.250000 0.375000 Eu\n0.375000 0.750000 0.125000 Eu\n0.250000 0.875000 0.625000 Eu\n0.875000 0.750000 0.625000 Eu\n0.625000 0.250000 0.875000 Eu\n0.375000 0.125000 0.250000 Eu\n0.625000 0.875000 0.750000 Eu\n0.125000 0.375000 0.750000 Eu\n0.875000 0.625000 0.250000 Eu\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.476244 0.380129 0.298113 O\n0.523756 0.619871 0.701887 O\n0.582017 0.178131 0.201887 O\n0.917983 0.119871 0.596114 O\n0.298113 0.476244 0.380129 O\n0.321869 0.917983 0.298113 O\n0.417983 0.821869 0.798113 O\n0.082017 0.880129 0.403886 O\n0.701887 0.523756 0.619871 O\n0.678131 0.082017 0.701887 O\n0.023756 0.321869 0.903886 O\n0.201887 0.582017 0.178131 O\n0.119871 0.023756 0.201887 O\n0.976244 0.678131 0.096114 O\n0.798113 0.417983 0.821869 O\n0.880129 0.976244 0.798113 O\n0.596114 0.917983 0.119871 O\n0.178131 0.476244 0.596114 O\n0.403886 0.082017 0.880129 O\n0.821869 0.523756 0.403886 O\n0.903886 0.023756 0.321869 O\n0.380129 0.582017 0.903886 O\n0.096114 0.976244 0.678131 O\n0.619871 0.417983 0.096114 O\n0.380129 0.298113 0.476244 O\n0.582017 0.903886 0.380129 O\n0.619871 0.701887 0.523756 O\n0.417983 0.096114 0.619871 O\n0.119871 0.596114 0.917983 O\n0.023756 0.201887 0.119871 O\n0.880129 0.403886 0.082017 O\n0.976244 0.798113 0.880129 O\n0.321869 0.903886 0.023756 O\n0.917983 0.298113 0.321869 O\n0.678131 0.096114 0.976244 O\n0.082017 0.701887 0.678131 O\n0.178131 0.201887 0.582017 O\n0.476244 0.596114 0.178131 O\n0.821869 0.798113 0.417983 O\n0.523756 0.403886 0.821869 O\n0.298113 0.321869 0.917983 O\n0.701887 0.678131 0.082017 O\n0.201887 0.119871 0.023756 O\n0.798113 0.880129 0.976244 O\n0.903886 0.380129 0.582017 O\n0.096114 0.619871 0.417983 O\n0.596114 0.178131 0.476244 O\n0.403886 0.821869 0.523756 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Eu",
"Ga",
"O"
],
"chemical_system": "Eu-Ga-O",
"density": 6.561418813807452,
"density_atomic": 0.0793051593100487,
"volume": 1008.7616076431393,
"volume_molar": 7.593630493138597,
"formula_full": "Eu12 Ga20 O48",
"formula_reduced": "Eu3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -635.84066761,
"energy_per_atom": -7.948008345124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -602.86466761,
"band_gap": 0.0485999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 72.0422654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.168000Z",
"spacegroup": 230
},
{
"id": "mp-762538",
"created_at": "2022-09-04T14:46:39.781522Z",
"structure_string": "Mn13 Fe11 O32\n1.0\n-6.128377 0.000000 0.000000\n3.055062 5.334437 0.000000\n2.964101 -1.681128 -20.071671\nMn Fe O\n13 11 32\ndirect\n0.189209 0.597249 0.282264 Mn\n0.499545 0.247855 0.249626 Mn\n0.750863 0.629112 0.375389 Mn\n0.312628 0.660101 0.468245 Mn\n0.810816 0.898052 0.217987 Mn\n0.687372 0.339899 0.531755 Mn\n0.500455 0.752145 0.750374 Mn\n0.249137 0.370888 0.624611 Mn\n0.810791 0.402751 0.717736 Mn\n0.694927 0.844355 0.031609 Mn\n0.189184 0.101948 0.782013 Mn\n0.000000 0.500000 0.000000 Mn\n0.305073 0.155645 0.968391 Mn\n0.753933 0.130230 0.375229 Fe\n0.250102 0.131408 0.374996 Fe\n0.246067 0.869770 0.624771 Fe\n0.749898 0.868592 0.625004 Fe\n0.000000 0.000000 0.500000 Fe\n0.248409 0.632196 0.875054 Fe\n0.748446 0.627526 0.875114 Fe\n0.743360 0.127778 0.874902 Fe\n0.256640 0.872222 0.125098 Fe\n0.251554 0.372474 0.124886 Fe\n0.751591 0.367804 0.124946 Fe\n0.095455 0.824110 0.432128 O\n0.660225 0.827299 0.433024 O\n0.846831 0.434888 0.318803 O\n0.406571 0.439300 0.319951 O\n0.396519 0.983665 0.311809 O\n0.893805 0.722507 0.563584 O\n0.602746 0.278853 0.429136 O\n0.106195 0.277493 0.436416 O\n0.397254 0.721147 0.570864 O\n0.897510 0.975360 0.320362 O\n0.593429 0.560700 0.680049 O\n0.153169 0.565112 0.681197 O\n0.339775 0.172701 0.566976 O\n0.904545 0.175890 0.567872 O\n0.613153 0.808322 0.927758 O\n0.102490 0.024640 0.679638 O\n0.395940 0.487041 0.813177 O\n0.884168 0.447691 0.821969 O\n0.603481 0.016335 0.688191 O\n0.098738 0.772386 0.936039 O\n0.098516 0.334261 0.935493 O\n0.636616 0.324677 0.928637 O\n0.847295 0.929320 0.818751 O\n0.391207 0.927380 0.818450 O\n0.901484 0.665739 0.064507 O\n0.363384 0.675323 0.071363 O\n0.901262 0.227614 0.063961 O\n0.115832 0.552309 0.178031 O\n0.604060 0.512959 0.186823 O\n0.386847 0.191678 0.072242 O\n0.608793 0.072620 0.181550 O\n0.152705 0.070680 0.181249 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.657580146919481,
"density_atomic": 0.08534349670091113,
"volume": 656.1718486442347,
"volume_molar": 7.0563557772946375,
"formula_full": "Mn13 Fe11 O32",
"formula_reduced": "Mn13Fe11O32",
"formula_anonymous": "A11B13C32",
"energy": -474.20310842,
"energy_per_atom": -8.467912650357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.71910842,
"band_gap": 0.2907000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.0002428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.217000Z",
"spacegroup": 2
},
{
"id": "mp-1302713",
"created_at": "2022-09-04T14:46:39.785274Z",
"structure_string": "Co6 Te2 O16\n1.0\n-5.276235 1.523040 -2.549926\n1.721593 -2.620585 -5.126018\n-3.577648 -7.272682 2.519206\nCo Te O\n6 2 16\ndirect\n0.249998 0.750000 0.749999 Co\n0.750002 0.750000 0.250001 Co\n0.249999 0.250000 0.749999 Co\n0.998467 0.505907 0.999291 Co\n0.501533 0.994093 0.500709 Co\n0.750001 0.250000 0.250001 Co\n0.999112 0.003967 0.999388 Te\n0.500888 0.496034 0.500612 Te\n0.056008 0.493683 0.774438 O\n0.556947 0.005528 0.274621 O\n0.943055 0.494472 0.225380 O\n0.443989 0.006317 0.725562 O\n0.284536 0.734804 0.507265 O\n0.776574 0.243967 0.023462 O\n0.276844 0.256564 0.524459 O\n0.781914 0.766014 0.007827 O\n0.028309 0.017663 0.766690 O\n0.529329 0.480441 0.267272 O\n0.970674 0.019559 0.232727 O\n0.471688 0.482337 0.733309 O\n0.718086 0.733985 0.492175 O\n0.223155 0.243436 0.975539 O\n0.723428 0.256033 0.476540 O\n0.215464 0.765195 0.992733 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"Te",
"O"
],
"chemical_system": "Co-O-Te",
"density": 4.651981382069607,
"density_atomic": 0.077748079330986,
"volume": 308.6892976201787,
"volume_molar": 7.745710005726038,
"formula_full": "Co6 Te2 O16",
"formula_reduced": "Co3TeO8",
"formula_anonymous": "AB3C8",
"energy": -156.82422379,
"energy_per_atom": -6.534342657916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.00422379,
"band_gap": 0.7554999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.894000Z",
"spacegroup": 13
},
{
"id": "mp-1035238",
"created_at": "2022-09-04T14:46:39.882905Z",
"structure_string": "Mg14 Cu1 C1 O16\n1.0\n8.520827 -0.000000 -0.000000\n-0.000000 8.520827 -0.000000\n0.000000 0.000000 4.217321\nMg Cu C O\n14 1 1 16\ndirect\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.249692 0.500000 Mg\n0.000000 0.750308 0.500000 Mg\n0.500000 0.253073 0.500000 Mg\n0.500000 0.746927 0.500000 Mg\n0.249692 -0.000000 0.500000 Mg\n0.253073 0.500000 0.500000 Mg\n0.750308 -0.000000 0.500000 Mg\n0.746927 0.500000 0.500000 Mg\n0.251199 0.251199 0.000000 Mg\n0.251199 0.748801 -0.000000 Mg\n0.748801 0.251199 0.000000 Mg\n0.748801 0.748801 -0.000000 Mg\n0.000000 -0.000000 -0.000000 Cu\n0.500000 0.500000 -0.000000 C\n0.254137 -0.000000 -0.000000 O\n0.248810 0.500000 -0.000000 O\n0.745863 -0.000000 0.000000 O\n0.751190 0.500000 0.000000 O\n0.250182 0.250182 0.500000 O\n0.250182 0.749818 0.500000 O\n0.749818 0.250182 0.500000 O\n0.749818 0.749818 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254137 0.000000 O\n0.000000 0.745863 -0.000000 O\n0.500000 0.248810 0.000000 O\n0.500000 0.751190 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Mg-O",
"density": 3.6433424775905716,
"density_atomic": 0.10450806920881203,
"volume": 306.1964520276659,
"volume_molar": 5.762369169759973,
"formula_full": "Mg14 Cu1 C1 O16",
"formula_reduced": "Mg14CuCO16",
"formula_anonymous": "ABC14D16",
"energy": -197.53759453,
"energy_per_atom": -6.1730498290625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.54559453,
"band_gap": 2.8264000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.3327741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.598000Z",
"spacegroup": 123
},
{
"id": "mp-15988",
"created_at": "2022-09-04T14:46:39.923085Z",
"structure_string": "Li2 Cu1 Sb1\n1.0\n0.000000 3.166847 3.166847\n3.166847 0.000000 3.166847\n3.166847 3.166847 0.000000\nLi Cu Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.750000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Cu",
"Sb"
],
"chemical_system": "Cu-Li-Sb",
"density": 5.207161258825238,
"density_atomic": 0.06297218320682194,
"volume": 63.520109932708664,
"volume_molar": 9.563176077636141,
"formula_full": "Li2 Cu1 Sb1",
"formula_reduced": "Li2CuSb",
"formula_anonymous": "ABC2",
"energy": -13.93721075,
"energy_per_atom": -3.4843026875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.74521075,
"band_gap": 0.4535,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.385000Z",
"spacegroup": 216
},
{
"id": "mp-707302",
"created_at": "2022-09-04T14:46:39.999127Z",
"structure_string": "Rb10 Al24 Cd7 Si24 O96\n1.0\n-17.822167 0.000000 0.000000\n-8.903820 -15.443424 0.000000\n-8.900810 -5.130481 14.581096\nRb Al Cd Si O\n10 24 7 24 96\ndirect\n0.740855 0.740701 0.272966 Rb\n0.589748 0.154733 0.588880 Rb\n0.156126 0.590716 0.587706 Rb\n0.591413 0.591396 0.157641 Rb\n0.250527 0.750504 0.250760 Rb\n0.750522 0.250303 0.251023 Rb\n0.160791 0.161682 0.587510 Rb\n0.590471 0.155229 0.163545 Rb\n0.155217 0.589455 0.163632 Rb\n0.249385 0.249552 0.250329 Rb\n0.607418 0.787973 0.963895 Al\n0.964903 0.608014 0.788560 Al\n0.788696 0.963321 0.607223 Al\n0.789036 0.138616 0.968962 Al\n0.139056 0.968809 0.789045 Al\n0.139120 0.602095 0.969526 Al\n0.214295 0.398197 0.860795 Al\n0.601883 0.137908 0.789035 Al\n0.970068 0.137272 0.602449 Al\n0.398902 0.027041 0.859341 Al\n0.139439 0.789582 0.601597 Al\n0.966543 0.789708 0.137191 Al\n0.026412 0.216146 0.860133 Al\n0.860023 0.215227 0.396169 Al\n0.605333 0.966163 0.138590 Al\n0.029413 0.857999 0.396839 Al\n0.396489 0.859706 0.214171 Al\n0.789236 0.604992 0.138793 Al\n0.858681 0.396919 0.030432 Al\n0.858254 0.029945 0.216103 Al\n0.215552 0.859541 0.029602 Al\n0.215858 0.028910 0.395427 Al\n0.029829 0.396291 0.214741 Al\n0.395870 0.214157 0.029738 Al\n0.998182 0.998961 0.007497 Cd\n0.994078 0.502012 0.002776 Cd\n0.502366 0.992746 0.002486 Cd\n0.999501 0.998833 0.494532 Cd\n0.167502 0.775458 0.777094 Cd\n0.779218 0.156762 0.780108 Cd\n0.215201 0.216080 0.854137 Cd\n0.789328 0.604158 0.963830 Si\n0.604900 0.964180 0.789205 Si\n0.964819 0.789135 0.604449 Si\n0.141920 0.788796 0.964861 Si\n0.966366 0.138583 0.789237 Si\n0.603603 0.140843 0.965999 Si\n0.140967 0.604691 0.788059 Si\n0.397004 0.210873 0.856467 Si\n0.142754 0.965751 0.603392 Si\n0.035365 0.399207 0.855266 Si\n0.788717 0.140162 0.603987 Si\n0.789721 0.964849 0.141256 Si\n0.210149 0.036462 0.856727 Si\n0.210911 0.854879 0.397631 Si\n0.964910 0.603827 0.141237 Si\n0.852996 0.036676 0.399845 Si\n0.603981 0.788856 0.141817 Si\n0.854337 0.398743 0.210919 Si\n0.399541 0.854122 0.036210 Si\n0.036997 0.853747 0.210370 Si\n0.855247 0.210328 0.036798 Si\n0.037398 0.210204 0.398059 Si\n0.399227 0.036964 0.210067 Si\n0.210221 0.397713 0.036888 Si\n0.686995 0.678541 0.983612 O\n0.410392 0.958417 0.969274 O\n0.971012 0.409079 0.958146 O\n0.777056 0.504911 0.001494 O\n0.632611 0.858573 0.851256 O\n0.852743 0.632115 0.858188 O\n0.505379 0.006481 0.774552 O\n0.958196 0.160532 0.969028 O\n0.160544 0.970965 0.957959 O\n0.679238 0.986338 0.687383 O\n0.987327 0.686754 0.678887 O\n0.217831 0.780709 0.995147 O\n0.858752 0.851018 0.633854 O\n0.155056 0.687703 0.975261 O\n0.682138 0.153653 0.975337 O\n0.000236 0.213350 0.779045 O\n0.003794 0.775417 0.505845 O\n0.957177 0.969027 0.409701 O\n0.506058 0.217757 0.996227 O\n0.854706 0.153042 0.849045 O\n0.157258 0.849075 0.852215 O\n0.979454 0.150076 0.687961 O\n0.160138 0.412670 0.969682 O\n0.157063 0.639408 0.849686 O\n0.640010 0.154620 0.854357 O\n0.410463 0.161111 0.957694 O\n0.154226 0.978412 0.680968 O\n0.318240 0.310309 0.844222 O\n0.036499 0.599080 0.840627 O\n0.594061 0.026797 0.843023 O\n0.850975 0.152418 0.641918 O\n0.157753 0.853903 0.640538 O\n0.216312 0.506060 0.777832 O\n0.495186 0.214493 0.775332 O\n0.968969 0.957519 0.163308 O\n0.776167 0.002977 0.214869 O\n0.218222 0.998196 0.505934 O\n0.156671 0.683092 0.687996 O\n0.688042 0.155397 0.682788 O\n0.146211 0.357888 0.849531 O\n0.356948 0.147010 0.849987 O\n0.017878 0.497860 0.775063 O\n0.841069 0.035788 0.597450 O\n0.027348 0.842544 0.595091 O\n0.028285 0.320222 0.841515 O\n0.309688 0.028243 0.843573 O\n0.851164 0.857025 0.157342 O\n0.779621 0.217852 0.506910 O\n0.218536 0.775554 0.496933 O\n0.145712 0.146656 0.849882 O\n0.687521 0.981590 0.150537 O\n0.981967 0.680248 0.149988 O\n0.969725 0.161621 0.412319 O\n0.161889 0.957520 0.411649 O\n0.004026 0.505793 0.214708 O\n0.633447 0.851428 0.158171 O\n0.857021 0.633472 0.158690 O\n0.311938 0.842369 0.321065 O\n0.841393 0.322093 0.312317 O\n0.774015 0.011948 0.499655 O\n0.211988 0.016256 0.776075 O\n0.025106 0.034012 0.842227 O\n0.505209 0.776914 0.216496 O\n0.775039 0.498131 0.216043 O\n0.845296 0.142951 0.368549 O\n0.144208 0.845942 0.367159 O\n0.411119 0.969918 0.162186 O\n0.957925 0.410496 0.162652 O\n0.679906 0.686612 0.156226 O\n0.838725 0.026710 0.322918 O\n0.597536 0.839625 0.036017 O\n0.365720 0.847381 0.142331 O\n0.846880 0.365683 0.144880 O\n0.841302 0.595358 0.026894 O\n0.026077 0.839374 0.311697 O\n0.846538 0.144318 0.142454 O\n0.143270 0.845730 0.143480 O\n0.498752 0.775571 0.010309 O\n0.037217 0.023470 0.598438 O\n0.011418 0.215520 0.498375 O\n0.012893 0.775125 0.212264 O\n0.322299 0.843508 0.022851 O\n0.845608 0.310832 0.022771 O\n0.143751 0.143682 0.368643 O\n0.776972 0.216889 0.008371 O\n0.026671 0.311274 0.321573 O\n0.322675 0.026240 0.311466 O\n0.842168 0.026187 0.035147 O\n0.036512 0.841623 0.022649 O\n0.499074 0.013134 0.214215 O\n0.145009 0.366329 0.142990 O\n0.367407 0.143657 0.144188 O\n0.217656 0.497020 0.009565 O\n0.026240 0.597055 0.035062 O\n0.597701 0.036258 0.024777 O\n0.311388 0.321092 0.023138 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Rb",
"Al",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Rb-Si",
"density": 1.8615773276831362,
"density_atomic": 0.04011729136528531,
"volume": 4013.2320633022127,
"volume_molar": 15.01133440232991,
"formula_full": "Rb10 Al24 Cd7 Si24 O96",
"formula_reduced": "Rb10Al24Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1203.91713932,
"energy_per_atom": -7.477746206956521,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.96513932,
"band_gap": 2.2832,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.335000Z",
"spacegroup": 1
},
{
"id": "mp-1038038",
"created_at": "2022-09-04T14:46:40.029927Z",
"structure_string": "Li1 Mg30 Mn1 O32\n1.0\n8.519578 0.000000 0.000000\n0.000000 8.519578 0.000000\n0.000000 0.000000 8.493952\nLi Mg Mn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250850 0.000000 0.254016 Mg\n0.250850 0.000000 0.745984 Mg\n0.749150 0.000000 0.254016 Mg\n0.749150 0.000000 0.745984 Mg\n0.250032 0.500000 0.251211 Mg\n0.250032 0.500000 0.748789 Mg\n0.749969 0.500000 0.251211 Mg\n0.749969 0.500000 0.748789 Mg\n0.000000 0.250850 0.254016 Mg\n0.000000 0.250850 0.745984 Mg\n0.500000 0.250032 0.251211 Mg\n0.500000 0.250032 0.748789 Mg\n0.000000 0.749150 0.254016 Mg\n0.000000 0.749150 0.745984 Mg\n0.500000 0.749969 0.251211 Mg\n0.500000 0.749969 0.748789 Mg\n0.251276 0.251276 0.000000 Mg\n0.247065 0.247065 0.500000 Mg\n0.748724 0.251276 0.000000 Mg\n0.752935 0.247065 0.500000 Mg\n0.251276 0.748724 0.000000 Mg\n0.247065 0.752935 0.500000 Mg\n0.748724 0.748724 0.000000 Mg\n0.752935 0.752935 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.250267 0.000000 O\n0.000000 0.253413 0.500000 O\n0.500000 0.249735 0.000000 O\n0.500000 0.250546 0.500000 O\n0.000000 0.749733 0.000000 O\n0.000000 0.746587 0.500000 O\n0.500000 0.750265 0.000000 O\n0.500000 0.749454 0.500000 O\n0.249297 0.249297 0.249204 O\n0.249297 0.249297 0.750796 O\n0.750703 0.249297 0.249204 O\n0.750703 0.249297 0.750796 O\n0.249297 0.750703 0.249204 O\n0.249297 0.750703 0.750796 O\n0.750703 0.750703 0.249204 O\n0.750703 0.750703 0.750796 O\n0.000000 0.000000 0.229526 O\n0.000000 0.000000 0.770474 O\n0.500000 0.000000 0.248411 O\n0.500000 0.000000 0.751589 O\n0.000000 0.500000 0.248411 O\n0.000000 0.500000 0.751589 O\n0.500000 0.500000 0.249234 O\n0.500000 0.500000 0.750766 O\n0.250267 0.000000 0.000000 O\n0.253413 0.000000 0.500000 O\n0.749733 0.000000 0.000000 O\n0.746587 0.000000 0.500000 O\n0.249735 0.500000 0.000000 O\n0.250546 0.500000 0.500000 O\n0.750265 0.500000 0.000000 O\n0.749454 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Mn",
"O"
],
"chemical_system": "Li-Mg-Mn-O",
"density": 3.5095450801437313,
"density_atomic": 0.10380876032012397,
"volume": 616.5182957838791,
"volume_molar": 5.801187434884117,
"formula_full": "Li1 Mg30 Mn1 O32",
"formula_reduced": "LiMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -409.01039695,
"energy_per_atom": -6.39078745234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.35839695,
"band_gap": 1.5303000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.00358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.112000Z",
"spacegroup": 123
},
{
"id": "mp-755474",
"created_at": "2022-09-04T14:46:40.071694Z",
"structure_string": "Li4 Fe4 O2 F12\n1.0\n5.693488 0.000000 0.000000\n1.618628 6.869382 0.000000\n2.423501 2.681589 6.330826\nLi Fe O F\n4 4 2 12\ndirect\n0.677049 0.611821 0.771856 Li\n0.212359 0.867382 0.916887 Li\n0.787641 0.132618 0.083113 Li\n0.322951 0.388179 0.228144 Li\n0.759535 0.132772 0.585452 Fe\n0.676954 0.583564 0.273648 Fe\n0.323046 0.416436 0.726352 Fe\n0.240465 0.867228 0.414548 Fe\n0.513258 0.674683 0.515059 O\n0.486742 0.325317 0.484941 O\n0.964237 0.389423 0.377593 F\n0.580675 0.892944 0.768123 F\n0.859185 0.825067 0.093183 F\n0.666106 0.262429 0.800351 F\n0.907070 0.020392 0.355570 F\n0.708378 0.461604 0.068263 F\n0.291622 0.538396 0.931737 F\n0.092930 0.979608 0.644430 F\n0.333894 0.737571 0.199649 F\n0.140815 0.174933 0.906817 F\n0.419325 0.107056 0.231877 F\n0.035763 0.610577 0.622407 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.4278247437148477,
"density_atomic": 0.08885179913383169,
"volume": 247.60331489588444,
"volume_molar": 6.777736431571004,
"formula_full": "Li4 Fe4 O2 F12",
"formula_reduced": "Li2Fe2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -133.01829346,
"energy_per_atom": -6.046286066363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.07629346,
"band_gap": 2.0287,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0050543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.201000Z",
"spacegroup": 2
}
]
}