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=is_theoretical&page=10367",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=10365",
"results": [
{
"id": "mp-1245473",
"created_at": "2022-09-04T14:41:31.750648Z",
"structure_string": "Mn36 Ir8 N36\n1.0\n6.553749 0.000000 -0.029144\n0.000000 7.646893 0.000000\n-4.636784 0.000000 16.361520\nMn Ir N\n36 8 36\ndirect\n0.482176 0.864201 0.076871 Mn\n0.517824 0.364201 0.423129 Mn\n0.517824 0.135799 0.923129 Mn\n0.482176 0.635799 0.576871 Mn\n0.615450 0.127202 0.579992 Mn\n0.384550 0.627202 0.920008 Mn\n0.384550 0.872798 0.420008 Mn\n0.615450 0.372798 0.079992 Mn\n0.766259 0.872124 0.723336 Mn\n0.233741 0.372124 0.776664 Mn\n0.233741 0.127876 0.276664 Mn\n0.766259 0.627876 0.223336 Mn\n0.834553 0.308498 0.711533 Mn\n0.165447 0.808498 0.788467 Mn\n0.165447 0.691502 0.288467 Mn\n0.834553 0.191502 0.211533 Mn\n0.692425 0.414236 0.891608 Mn\n0.307575 0.914236 0.608392 Mn\n0.307575 0.585764 0.108392 Mn\n0.692425 0.085764 0.391608 Mn\n0.832461 0.121815 0.852079 Mn\n0.167539 0.621815 0.647921 Mn\n0.167539 0.878185 0.147921 Mn\n0.832461 0.378185 0.352079 Mn\n0.063793 0.134822 0.636616 Mn\n0.936207 0.634822 0.863384 Mn\n0.936207 0.865178 0.363384 Mn\n0.063793 0.365178 0.136616 Mn\n0.307249 0.336723 0.580446 Mn\n0.692751 0.836723 0.919554 Mn\n0.692751 0.663277 0.419554 Mn\n0.307249 0.163277 0.080446 Mn\n0.827418 0.443701 0.569775 Mn\n0.172582 0.943701 0.930225 Mn\n0.172582 0.556299 0.430225 Mn\n0.827418 0.056299 0.069775 Mn\n0.470873 0.147935 0.717442 Ir\n0.529127 0.647935 0.782558 Ir\n0.529127 0.852065 0.282558 Ir\n0.470873 0.352065 0.217443 Ir\n0.842926 0.825203 0.571557 Ir\n0.157074 0.325203 0.928443 Ir\n0.157074 0.174797 0.428443 Ir\n0.842926 0.674797 0.071557 Ir\n0.603331 0.396310 0.614317 N\n0.396669 0.896310 0.885683 N\n0.396669 0.603690 0.385683 N\n0.603331 0.103690 0.114317 N\n0.484838 0.244628 0.825009 N\n0.515162 0.744628 0.674991 N\n0.515162 0.755372 0.174991 N\n0.484838 0.255372 0.325009 N\n0.795664 0.062500 0.956736 N\n0.204336 0.562500 0.543264 N\n0.204336 0.937500 0.043264 N\n0.795664 0.437500 0.456736 N\n0.511846 0.864292 0.539529 N\n0.488154 0.364292 0.960471 N\n0.488154 0.135708 0.460471 N\n0.511846 0.635708 0.039529 N\n0.831944 0.078075 0.677025 N\n0.168056 0.578075 0.822975 N\n0.168056 0.921925 0.322975 N\n0.831944 0.421925 0.177025 N\n0.065157 0.383376 0.661449 N\n0.934843 0.883376 0.838551 N\n0.934843 0.616624 0.338551 N\n0.065157 0.116624 0.161449 N\n0.035994 0.240680 0.812940 N\n0.964006 0.740680 0.687060 N\n0.964006 0.759320 0.187060 N\n0.035994 0.259320 0.312940 N\n0.184174 0.119946 0.546852 N\n0.815826 0.619946 0.953148 N\n0.815826 0.880054 0.453148 N\n0.184174 0.380054 0.046852 N\n0.240812 0.973153 0.708209 N\n0.759188 0.473153 0.791791 N\n0.759188 0.026847 0.291791 N\n0.240812 0.526847 0.208209 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"Ir",
"N"
],
"chemical_system": "Ir-Mn-N",
"density": 8.150739102826924,
"density_atomic": 0.09768754180836205,
"volume": 818.937589369784,
"volume_molar": 6.164696796049899,
"formula_full": "Mn36 Ir8 N36",
"formula_reduced": "Mn9Ir2N9",
"formula_anonymous": "A2B9C9",
"energy": -710.2462204,
"energy_per_atom": -8.878077755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -697.2502204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.2231529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.869000Z",
"spacegroup": 14
},
{
"id": "mp-1037420",
"created_at": "2022-09-04T14:41:33.323618Z",
"structure_string": "Mg30 Fe1 B1 O32\n1.0\n8.513202 0.000000 0.000000\n0.000000 8.513202 0.000000\n0.000000 0.000000 8.498103\nMg Fe B O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251707 0.251707 0.000000 Mg\n0.748293 0.251707 0.000000 Mg\n0.251707 0.748293 0.000000 Mg\n0.748293 0.748293 0.000000 Mg\n0.250179 0.250179 0.500000 Mg\n0.749821 0.250179 0.500000 Mg\n0.250179 0.749821 0.500000 Mg\n0.749821 0.749821 0.500000 Mg\n0.251139 0.000000 0.250053 Mg\n0.748861 0.000000 0.250053 Mg\n0.251816 0.500000 0.248095 Mg\n0.748184 0.500000 0.248095 Mg\n0.251139 0.000000 0.749947 Mg\n0.748861 0.000000 0.749947 Mg\n0.251816 0.500000 0.751905 Mg\n0.748184 0.500000 0.751905 Mg\n0.000000 0.251139 0.250053 Mg\n0.500000 0.251816 0.248095 Mg\n0.000000 0.748861 0.250053 Mg\n0.500000 0.748184 0.248095 Mg\n0.000000 0.251139 0.749947 Mg\n0.500000 0.251816 0.751905 Mg\n0.000000 0.748861 0.749947 Mg\n0.500000 0.748184 0.751905 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.251926 O\n0.500000 0.000000 0.249957 O\n0.000000 0.500000 0.249957 O\n0.500000 0.500000 0.247675 O\n0.000000 0.000000 0.748074 O\n0.500000 0.000000 0.750043 O\n0.000000 0.500000 0.750043 O\n0.500000 0.500000 0.752325 O\n0.249876 0.249876 0.249746 O\n0.750124 0.249876 0.249746 O\n0.249876 0.750124 0.249746 O\n0.750124 0.750124 0.249746 O\n0.249876 0.249876 0.750254 O\n0.750124 0.249876 0.750254 O\n0.249876 0.750124 0.750254 O\n0.750124 0.750124 0.750254 O\n0.256265 0.000000 0.000000 O\n0.743735 0.000000 0.000000 O\n0.253336 0.500000 0.000000 O\n0.746664 0.500000 0.000000 O\n0.250074 0.000000 0.500000 O\n0.749926 0.000000 0.500000 O\n0.250699 0.500000 0.500000 O\n0.749301 0.500000 0.500000 O\n0.000000 0.256265 0.000000 O\n0.500000 0.253336 0.000000 O\n0.000000 0.743735 0.000000 O\n0.500000 0.746664 0.000000 O\n0.000000 0.250074 0.500000 O\n0.500000 0.250699 0.500000 O\n0.000000 0.749926 0.500000 O\n0.500000 0.749301 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Mg-O",
"density": 3.5259664826814276,
"density_atomic": 0.10391353199081137,
"volume": 615.8966861569025,
"volume_molar": 5.795338340085016,
"formula_full": "Mg30 Fe1 B1 O32",
"formula_reduced": "Mg30FeBO32",
"formula_anonymous": "ABC30D32",
"energy": -405.96910336,
"energy_per_atom": -6.34326724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.72910336,
"band_gap": 0.3801000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9991448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.445000Z",
"spacegroup": 123
},
{
"id": "mp-1191230",
"created_at": "2022-09-04T14:41:31.825830Z",
"structure_string": "Pr8 Fe2 S14\n1.0\n6.997597 0.000000 0.000000\n0.000000 9.929100 0.000000\n0.000000 4.963974 8.622841\nPr Fe S\n8 2 14\ndirect\n0.724562 0.780746 0.844576 Pr\n0.723768 0.375088 0.780776 Pr\n0.724519 0.844293 0.375645 Pr\n0.224562 0.219254 0.155424 Pr\n0.223768 0.624912 0.219224 Pr\n0.224519 0.155707 0.624355 Pr\n0.179307 0.663194 0.666563 Pr\n0.679307 0.336806 0.333437 Pr\n0.517325 0.001931 0.001455 Fe\n0.017325 0.998069 0.998545 Fe\n0.334502 0.871856 0.900052 S\n0.335536 0.233488 0.869324 S\n0.335283 0.898436 0.232621 S\n0.834502 0.128144 0.099948 S\n0.835536 0.766512 0.130676 S\n0.835283 0.101564 0.767379 S\n0.966988 0.925062 0.562514 S\n0.964734 0.510399 0.927109 S\n0.961880 0.559968 0.510457 S\n0.466988 0.074938 0.437486 S\n0.464734 0.489601 0.072891 S\n0.461880 0.440032 0.489543 S\n0.563597 0.667442 0.666914 S\n0.063597 0.332558 0.333086 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"S"
],
"chemical_system": "Fe-Pr-S",
"density": 4.678176869342697,
"density_atomic": 0.04005917967722993,
"volume": 599.1136162391728,
"volume_molar": 15.0331105342705,
"formula_full": "Pr8 Fe2 S14",
"formula_reduced": "Pr4FeS7",
"formula_anonymous": "AB4C7",
"energy": -159.22277538,
"energy_per_atom": -6.6342823075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.18077538,
"band_gap": 0.3186000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.217000Z",
"spacegroup": 4
},
{
"id": "mp-1186643",
"created_at": "2022-09-04T14:41:47.827411Z",
"structure_string": "Pm1 Sm1 Ga2\n1.0\n0.000000 3.664635 3.664635\n3.664635 0.000000 3.664635\n3.664635 3.664635 0.000000\nPm Sm Ga\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Sm",
"Ga"
],
"chemical_system": "Ga-Pm-Sm",
"density": 7.335377263748775,
"density_atomic": 0.04063851411918381,
"volume": 98.42879560677049,
"volume_molar": 14.818801549531038,
"formula_full": "Pm1 Sm1 Ga2",
"formula_reduced": "PmSmGa2",
"formula_anonymous": "ABC2",
"energy": -17.79315848,
"energy_per_atom": -4.44828962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.79315848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.392000Z",
"spacegroup": 225
},
{
"id": "mp-757863",
"created_at": "2022-09-04T14:41:31.426352Z",
"structure_string": "Li8 V2 Cr2 W4 O24\n1.0\n5.419680 2.906804 -4.234655\n-5.428198 2.919850 -4.236904\n-4.826676 6.133036 4.214143\nLi V Cr W O\n8 2 2 4 24\ndirect\n0.318344 0.679414 0.213367 Li\n0.818405 0.179379 0.213435 Li\n0.171758 0.321396 0.786691 Li\n0.671773 0.821383 0.786712 Li\n0.692004 0.304575 0.796648 Li\n0.191969 0.804696 0.796609 Li\n0.831958 0.677456 0.216264 Li\n0.331910 0.177490 0.216226 Li\n0.231067 0.270520 0.487835 V\n0.730999 0.770577 0.487865 V\n0.509662 0.490224 0.006609 Cr\n0.009458 0.990284 0.006385 Cr\n0.746587 0.263635 0.503540 W\n0.246590 0.763542 0.503559 W\n0.495372 0.996289 0.989290 W\n0.995359 0.496178 0.989293 W\n0.783914 0.525832 0.442490 O\n0.283894 0.025858 0.442472 O\n0.930906 0.181173 0.749354 O\n0.430950 0.681205 0.749351 O\n0.294246 0.026101 0.065406 O\n0.794272 0.526108 0.065454 O\n0.985622 0.218114 0.446172 O\n0.485609 0.718218 0.445892 O\n0.545913 0.262328 0.952011 O\n0.045908 0.762235 0.951993 O\n0.316508 0.064519 0.749897 O\n0.816435 0.564459 0.749887 O\n0.698831 0.917266 0.262978 O\n0.198757 0.417270 0.262959 O\n0.471454 0.719627 0.061001 O\n0.971376 0.219533 0.061022 O\n0.035803 0.767652 0.564242 O\n0.535803 0.267651 0.564224 O\n0.725880 0.957188 0.951920 O\n0.225923 0.456910 0.952256 O\n0.089307 0.793437 0.262759 O\n0.589312 0.293453 0.262774 O\n0.231888 0.456615 0.562776 O\n0.731880 0.956610 0.562780 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"W",
"O"
],
"chemical_system": "Cr-Li-O-V-W",
"density": 5.52806375062574,
"density_atomic": 0.09644267819903614,
"volume": 414.75413942206103,
"volume_molar": 6.244269520980791,
"formula_full": "Li8 V2 Cr2 W4 O24",
"formula_reduced": "Li4VCr(WO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -316.04924404,
"energy_per_atom": -7.9012311010000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.41124404,
"band_gap": 1.1479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.934000Z",
"spacegroup": 1
},
{
"id": "mp-1220852",
"created_at": "2022-09-04T14:41:31.488197Z",
"structure_string": "Na1 Ho9 Si6 O26\n1.0\n4.708768 -8.155825 0.000000\n4.708768 8.155825 0.000000\n0.000000 0.000000 6.771802\nNa Ho Si O\n1 9 6 26\ndirect\n0.000000 0.000000 0.503660 Na\n0.100984 0.669422 0.251043 Ho\n0.568439 0.899016 0.251043 Ho\n0.330578 0.431561 0.251043 Ho\n0.569745 0.669039 0.749339 Ho\n0.099294 0.430255 0.749339 Ho\n0.330961 0.900706 0.749339 Ho\n0.666667 0.333333 0.002422 Ho\n0.666667 0.333333 0.498589 Ho\n0.000000 0.000000 0.997180 Ho\n0.960300 0.265036 0.250521 Si\n0.304736 0.039700 0.250521 Si\n0.734964 0.695264 0.250521 Si\n0.704710 0.064114 0.752645 Si\n0.359404 0.295290 0.752645 Si\n0.935886 0.640596 0.752645 Si\n0.333333 0.666667 0.246531 O\n0.333333 0.666667 0.749412 O\n0.838577 0.343679 0.251229 O\n0.505102 0.161423 0.251229 O\n0.656321 0.494898 0.251229 O\n0.817510 0.981160 0.761794 O\n0.163650 0.182490 0.761794 O\n0.018840 0.836350 0.761794 O\n0.803103 0.267866 0.750034 O\n0.464763 0.196897 0.750034 O\n0.732134 0.535237 0.750034 O\n0.855427 0.065696 0.236603 O\n0.210269 0.144573 0.236603 O\n0.934304 0.789731 0.236603 O\n0.085223 0.330744 0.058790 O\n0.245521 0.914777 0.058790 O\n0.669256 0.754479 0.058790 O\n0.582542 0.008078 0.558383 O\n0.425536 0.417458 0.558383 O\n0.991922 0.574464 0.558383 O\n0.577597 0.008937 0.942604 O\n0.431340 0.422403 0.942604 O\n0.991063 0.568660 0.942604 O\n0.087652 0.339598 0.437743 O\n0.251946 0.912348 0.437743 O\n0.660402 0.748054 0.437743 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"Ho",
"Si",
"O"
],
"chemical_system": "Ho-Na-O-Si",
"density": 6.678397800315763,
"density_atomic": 0.08074950179223148,
"volume": 520.1270480660801,
"volume_molar": 7.457805467945763,
"formula_full": "Na1 Ho9 Si6 O26",
"formula_reduced": "NaHo9(Si3O13)2",
"formula_anonymous": "AB6C9D26",
"energy": -358.91740374,
"energy_per_atom": -8.54565247,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.05540374,
"band_gap": 4.4207,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.589000Z",
"spacegroup": 143
},
{
"id": "mp-1222705",
"created_at": "2022-09-04T14:41:31.492485Z",
"structure_string": "Lu5 Sc5 Si20 Ir8\n1.0\n8.829851 -8.830871 0.000000\n8.829851 8.830871 0.000000\n0.000000 0.000000 4.166219\nLu Sc Si Ir\n5 5 20 8\ndirect\n0.173992 0.826008 0.500000 Lu\n0.825444 0.174556 0.500000 Lu\n0.325248 0.324732 0.500000 Lu\n0.675268 0.674752 0.500000 Lu\n0.384330 0.615670 0.500000 Lu\n0.616180 0.383820 0.500000 Sc\n0.116344 0.116404 0.500000 Sc\n0.883596 0.883656 0.500000 Sc\n0.500002 0.000076 0.000000 Sc\n0.999924 0.499998 0.000000 Sc\n0.065154 0.934846 0.000000 Si\n0.934681 0.065319 0.000000 Si\n0.435016 0.433688 0.000000 Si\n0.566312 0.564984 0.000000 Si\n0.701955 0.835964 0.000000 Si\n0.298356 0.164073 0.000000 Si\n0.798470 0.335706 0.000000 Si\n0.200606 0.664773 0.000000 Si\n0.664294 0.201530 0.000000 Si\n0.335227 0.799394 0.000000 Si\n0.164036 0.298045 0.000000 Si\n0.835927 0.701644 0.000000 Si\n0.503479 0.848895 0.500000 Si\n0.497163 0.151753 0.500000 Si\n0.997200 0.347940 0.500000 Si\n0.002778 0.652041 0.500000 Si\n0.652060 0.002800 0.500000 Si\n0.347959 0.997222 0.500000 Si\n0.151105 0.496521 0.500000 Si\n0.848247 0.502837 0.500000 Si\n0.520078 0.755134 0.000000 Ir\n0.480155 0.244893 0.000000 Ir\n0.979919 0.254456 0.000000 Ir\n0.019716 0.745652 0.000000 Ir\n0.745544 0.020081 0.000000 Ir\n0.254348 0.980284 0.000000 Ir\n0.244866 0.479922 0.000000 Ir\n0.755107 0.519845 0.000000 Ir\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Lu",
"Sc",
"Si",
"Ir"
],
"chemical_system": "Ir-Lu-Sc-Si",
"density": 8.176031432166369,
"density_atomic": 0.05848635957266193,
"volume": 649.7241455555084,
"volume_molar": 10.296658578173682,
"formula_full": "Lu5 Sc5 Si20 Ir8",
"formula_reduced": "Lu5Sc5(Si5Ir2)4",
"formula_anonymous": "A5B5C8D20",
"energy": -264.43059347,
"energy_per_atom": -6.958699828157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.85059347,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.185000Z",
"spacegroup": 38
},
{
"id": "mp-1208741",
"created_at": "2022-09-04T14:41:33.325433Z",
"structure_string": "Sr8 Ir2\n1.0\n-6.253902 -6.253902 0.000000\n-6.253902 0.000000 -6.253902\n0.000000 -6.253902 -6.253902\nSr Ir\n8 2\ndirect\n0.622302 0.622302 0.622302 Sr\n0.133093 0.622302 0.622302 Sr\n0.622302 0.133093 0.622302 Sr\n0.616907 0.127698 0.127698 Sr\n0.127698 0.127698 0.127698 Sr\n0.622302 0.622302 0.133093 Sr\n0.127698 0.616907 0.127698 Sr\n0.127698 0.127698 0.616907 Sr\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sr",
"Ir"
],
"chemical_system": "Ir-Sr",
"density": 3.684285729181436,
"density_atomic": 0.02044168962501847,
"volume": 489.19635232897065,
"volume_molar": 29.460092930036154,
"formula_full": "Sr8 Ir2",
"formula_reduced": "Sr4Ir",
"formula_anonymous": "AB4",
"energy": -29.735624290000004,
"energy_per_atom": -2.9735624290000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.735624290000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.214000Z",
"spacegroup": 227
},
{
"id": "mp-757232",
"created_at": "2022-09-04T14:41:31.763120Z",
"structure_string": "Li6 Mn4 Cu2 O12\n1.0\n-0.000002 -1.471493 2.406076\n6.696362 -3.341613 -0.390795\n6.557598 8.006667 4.896547\nLi Mn Cu O\n6 4 2 12\ndirect\n0.333462 0.333120 0.083377 Li\n0.333244 0.333535 0.583300 Li\n0.010349 0.979068 0.255063 Li\n0.010337 0.979092 0.755062 Li\n0.656375 0.687554 0.411648 Li\n0.656379 0.687553 0.911651 Li\n0.000089 0.999708 0.499709 Mn\n0.666564 0.666999 0.167023 Mn\n0.000111 0.999667 0.999616 Mn\n0.666559 0.667015 0.667077 Mn\n0.333247 0.333361 0.333170 Cu\n0.333327 0.333350 0.833334 Cu\n0.512244 0.975545 0.888278 O\n0.512243 0.975547 0.388301 O\n0.154471 0.691080 0.278409 O\n0.154464 0.691105 0.778436 O\n0.172412 0.655424 0.051630 O\n0.172468 0.655322 0.551671 O\n0.494256 0.011230 0.615070 O\n0.494212 0.011316 0.115037 O\n0.822558 0.354745 0.221166 O\n0.822593 0.354809 0.721409 O\n0.843968 0.311963 0.445295 O\n0.844067 0.311892 0.945266 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.123749446463848,
"density_atomic": 0.1026750502176353,
"volume": 233.74714645016846,
"volume_molar": 5.865242575713538,
"formula_full": "Li6 Mn4 Cu2 O12",
"formula_reduced": "Li3Mn2CuO6",
"formula_anonymous": "AB2C3D6",
"energy": -161.24911219,
"energy_per_atom": -6.718713007916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.33311219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0005446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.401000Z",
"spacegroup": 12
},
{
"id": "mp-1183476",
"created_at": "2022-09-04T14:41:33.331921Z",
"structure_string": "Be1 Re1 O3\n1.0\n3.454411 0.000000 0.000000\n0.000000 3.454411 0.000000\n0.000000 0.000000 3.454411\nBe Re O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Be",
"Re",
"O"
],
"chemical_system": "Be-O-Re",
"density": 9.797644628821834,
"density_atomic": 0.12129641929048711,
"volume": 41.22133224745682,
"volume_molar": 4.964813302178244,
"formula_full": "Be1 Re1 O3",
"formula_reduced": "BeReO3",
"formula_anonymous": "ABC3",
"energy": -36.07341926,
"energy_per_atom": -7.214683852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.01241926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2897129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.535000Z",
"spacegroup": 221
},
{
"id": "mp-882928",
"created_at": "2022-09-04T14:41:31.454270Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.096264 0.000000 0.000000\n0.000000 14.189345 0.000000\n0.000000 0.004156 14.241421\nFe O F\n18 18 18\ndirect\n0.000000 0.986222 0.998391 Fe\n0.000000 0.998916 0.333021 Fe\n0.000000 0.987545 0.662638 Fe\n0.500000 0.831894 0.150581 Fe\n0.500000 0.827936 0.516538 Fe\n0.500000 0.847190 0.829402 Fe\n0.000000 0.661267 0.003822 Fe\n0.000000 0.654668 0.331167 Fe\n0.000000 0.661472 0.657671 Fe\n0.500000 0.514413 0.498608 Fe\n0.500000 0.512821 0.164139 Fe\n0.500000 0.498994 0.850772 Fe\n0.000000 0.327148 0.991580 Fe\n0.000000 0.320569 0.331346 Fe\n0.000000 0.322406 0.666032 Fe\n0.500000 0.184723 0.159017 Fe\n0.500000 0.182055 0.500308 Fe\n0.500000 0.178895 0.831847 Fe\n0.500000 0.938208 0.597283 O\n0.500000 0.935244 0.935791 O\n0.000000 0.901166 0.106415 O\n0.000000 0.898107 0.765098 O\n0.000000 0.766438 0.567524 O\n0.500000 0.729657 0.061566 O\n0.500000 0.603097 0.269115 O\n0.500000 0.598332 0.606594 O\n0.500000 0.606144 0.934335 O\n0.000000 0.561061 0.100799 O\n0.000000 0.566828 0.436714 O\n0.000000 0.434334 0.899968 O\n0.500000 0.266825 0.269294 O\n0.500000 0.270385 0.603531 O\n0.500000 0.266389 0.935542 O\n0.000000 0.234988 0.098784 O\n0.000000 0.230673 0.436113 O\n0.000000 0.230628 0.768157 O\n0.500000 0.928914 0.269006 F\n0.000000 0.896423 0.434173 F\n0.000000 0.770394 0.234856 F\n0.000000 0.769860 0.892151 F\n0.500000 0.729602 0.735671 F\n0.500000 0.737447 0.397253 F\n0.000000 0.564336 0.769554 F\n0.000000 0.433374 0.235477 F\n0.000000 0.434319 0.564954 F\n0.500000 0.397112 0.069474 F\n0.500000 0.398459 0.399740 F\n0.500000 0.403478 0.730143 F\n0.000000 0.099255 0.229982 F\n0.000000 0.102279 0.566830 F\n0.000000 0.099340 0.898480 F\n0.500000 0.067006 0.066115 F\n0.500000 0.065049 0.403915 F\n0.500000 0.065719 0.732724 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.3396876579030295,
"density_atomic": 0.08630582396875505,
"volume": 625.6819935992894,
"volume_molar": 6.97767599343026,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.69538811,
"energy_per_atom": -7.142507187222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.40538811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.5294294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.441000Z",
"spacegroup": 6
},
{
"id": "mp-1028155",
"created_at": "2022-09-04T14:41:31.493212Z",
"structure_string": "Ca1 Mg14 Mn1\n1.0\n6.423068 -0.000000 0.000000\n-3.211534 5.562540 -0.000000\n0.000000 0.000000 10.341223\nCa Mg Mn\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.174729 0.837364 0.125000 Mg\n0.165908 0.832954 0.625000 Mg\n0.662636 0.325271 0.125000 Mg\n0.667046 0.334092 0.625000 Mg\n0.662636 0.837364 0.125000 Mg\n0.667046 0.832954 0.625000 Mg\n0.332642 0.167358 0.386309 Mg\n0.332642 0.167358 0.863691 Mg\n0.332642 0.665284 0.386309 Mg\n0.332642 0.665284 0.863691 Mg\n0.834716 0.167358 0.386309 Mg\n0.834716 0.167358 0.863691 Mg\n0.833333 0.666667 0.370792 Mg\n0.833333 0.666667 0.879208 Mg\n0.166667 0.333333 0.625000 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Mn"
],
"chemical_system": "Ca-Mg-Mn",
"density": 1.9563036776716334,
"density_atomic": 0.04330443856178502,
"volume": 369.4771374803035,
"volume_molar": 13.90652080942662,
"formula_full": "Ca1 Mg14 Mn1",
"formula_reduced": "CaMg14Mn",
"formula_anonymous": "ABC14",
"energy": -32.4762787,
"energy_per_atom": -2.02976741875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.4762787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5875178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.646000Z",
"spacegroup": 187
}
]
}