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=-formation_energy&page=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12164",
"results": [
{
"id": "mp-1199768",
"created_at": "2022-09-04T14:47:59.521388Z",
"structure_string": "Er2 Fe2 C12 N12 O8\n1.0\n13.365481 0.000000 0.000000\n0.000000 7.343811 0.000000\n0.000000 3.664909 6.534297\nEr Fe C N O\n2 2 12 12 8\ndirect\n0.250000 0.673519 0.656559 Er\n0.750000 0.326481 0.343441 Er\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.411798 0.888436 0.236046 C\n0.911798 0.111564 0.763954 C\n0.588202 0.111564 0.763954 C\n0.088202 0.888436 0.236046 C\n0.422073 0.256943 0.866637 C\n0.922073 0.743057 0.133363 C\n0.577927 0.743057 0.133363 C\n0.077927 0.256943 0.866637 C\n0.409544 0.890203 0.873098 C\n0.909544 0.109797 0.126902 C\n0.590456 0.109797 0.126902 C\n0.090456 0.890203 0.873098 C\n0.358488 0.822450 0.377879 N\n0.858488 0.177550 0.622121 N\n0.641512 0.177550 0.622121 N\n0.141512 0.822450 0.377879 N\n0.369202 0.402887 0.791826 N\n0.869202 0.597113 0.208174 N\n0.630798 0.597113 0.208174 N\n0.130798 0.402887 0.791826 N\n0.356633 0.823288 0.794889 N\n0.856633 0.176712 0.205111 N\n0.643367 0.176712 0.205111 N\n0.143367 0.823288 0.794889 N\n0.673808 0.645790 0.672855 O\n0.173808 0.354210 0.327145 O\n0.326192 0.354210 0.327145 O\n0.826192 0.645790 0.672855 O\n0.250000 0.418236 0.163156 O\n0.750000 0.581764 0.836844 O\n0.250000 0.402922 0.442027 O\n0.750000 0.597078 0.557973 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Er",
"Fe",
"C",
"N",
"O"
],
"chemical_system": "C-Er-Fe-N-O",
"density": 2.29498456849594,
"density_atomic": 0.056130323625843984,
"volume": 641.3645543890038,
"volume_molar": 10.728854513903492,
"formula_full": "Er2 Fe2 C12 N12 O8",
"formula_reduced": "ErFeC6(N3O2)2",
"formula_anonymous": "ABC4D6E6",
"energy": -269.82173368,
"energy_per_atom": -7.495048157777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.97773368,
"band_gap": 1.7405,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.975000Z",
"spacegroup": 11
},
{
"id": "mp-1037362",
"created_at": "2022-09-04T14:47:59.523510Z",
"structure_string": "Mg30 Ti1 Zn1 O32\n1.0\n8.528438 0.000000 0.000000\n0.000000 8.528438 0.000000\n0.000000 0.000000 8.551105\nMg Ti Zn O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248214 0.248214 0.000000 Mg\n0.248214 0.751786 0.000000 Mg\n0.751786 0.248214 0.000000 Mg\n0.751786 0.751786 0.000000 Mg\n0.250106 0.250106 0.500000 Mg\n0.250106 0.749894 0.500000 Mg\n0.749894 0.250106 0.500000 Mg\n0.749894 0.749894 0.500000 Mg\n0.000000 0.250122 0.250269 Mg\n0.000000 0.749878 0.250269 Mg\n0.500000 0.250121 0.251104 Mg\n0.500000 0.749879 0.251104 Mg\n0.000000 0.250122 0.749731 Mg\n0.000000 0.749878 0.749731 Mg\n0.500000 0.250121 0.748896 Mg\n0.500000 0.749879 0.748896 Mg\n0.250122 0.000000 0.250269 Mg\n0.250121 0.500000 0.251104 Mg\n0.749878 0.000000 0.250269 Mg\n0.749879 0.500000 0.251104 Mg\n0.250122 0.000000 0.749731 Mg\n0.250121 0.500000 0.748896 Mg\n0.749878 0.000000 0.749731 Mg\n0.749879 0.500000 0.748896 Mg\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.253254 O\n0.000000 0.500000 0.250215 O\n0.500000 0.000000 0.250215 O\n0.500000 0.500000 0.259284 O\n0.000000 0.000000 0.746746 O\n0.000000 0.500000 0.749785 O\n0.500000 0.000000 0.749785 O\n0.500000 0.500000 0.740716 O\n0.249993 0.249993 0.249242 O\n0.249993 0.750007 0.249242 O\n0.750007 0.249993 0.249242 O\n0.750007 0.750007 0.249242 O\n0.249993 0.249993 0.750758 O\n0.249993 0.750007 0.750758 O\n0.750007 0.249993 0.750758 O\n0.750007 0.750007 0.750758 O\n0.000000 0.253394 0.000000 O\n0.000000 0.746606 0.000000 O\n0.500000 0.246992 0.000000 O\n0.500000 0.753008 0.000000 O\n0.000000 0.250044 0.500000 O\n0.000000 0.749956 0.500000 O\n0.500000 0.248956 0.500000 O\n0.500000 0.751044 0.500000 O\n0.253394 0.000000 0.000000 O\n0.246992 0.500000 0.000000 O\n0.746606 0.000000 0.000000 O\n0.753008 0.500000 0.000000 O\n0.250044 0.000000 0.500000 O\n0.248956 0.500000 0.500000 O\n0.749956 0.000000 0.500000 O\n0.751044 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Zn",
"O"
],
"chemical_system": "Mg-O-Ti-Zn",
"density": 3.616071346170547,
"density_atomic": 0.10290079773311102,
"volume": 621.9582492061315,
"volume_molar": 5.852375193066379,
"formula_full": "Mg30 Ti1 Zn1 O32",
"formula_reduced": "Mg30TiZnO32",
"formula_anonymous": "ABC30D32",
"energy": -405.99666766,
"energy_per_atom": -6.3436979321875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.01266766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9828226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.151000Z",
"spacegroup": 123
},
{
"id": "mp-867516",
"created_at": "2022-09-04T14:47:59.534104Z",
"structure_string": "Ba4 Tb4 Mn8 O22\n1.0\n-3.836991 4.130637 7.783458\n3.836991 -4.130637 7.783458\n3.836991 4.130637 -7.783458\nBa Tb Mn O\n4 4 8 22\ndirect\n0.499289 0.751075 0.748214 Ba\n0.500711 0.248925 0.251786 Ba\n0.002861 0.251075 0.751786 Ba\n0.997139 0.748925 0.248214 Ba\n0.279747 0.503549 0.776198 Tb\n0.720253 0.496451 0.223802 Tb\n0.727350 0.003549 0.723802 Tb\n0.272650 0.996451 0.276198 Tb\n0.114242 0.364242 0.250000 Mn\n0.885758 0.135758 0.250000 Mn\n0.885758 0.635758 0.750000 Mn\n0.114242 0.864242 0.750000 Mn\n0.375652 0.625652 0.250000 Mn\n0.624348 0.874348 0.250000 Mn\n0.624348 0.374348 0.750000 Mn\n0.375652 0.125652 0.750000 Mn\n0.331496 0.315590 0.448035 O\n0.668504 0.116540 0.984094 O\n0.867554 0.383460 0.051965 O\n0.132446 0.184410 0.515906 O\n0.668504 0.684410 0.551965 O\n0.331496 0.883460 0.015906 O\n0.132446 0.616540 0.948035 O\n0.867554 0.815590 0.484094 O\n0.251354 0.501354 0.250000 O\n0.748646 0.998646 0.250000 O\n0.748646 0.498646 0.750000 O\n0.251354 0.001354 0.750000 O\n0.135374 0.591217 0.544157 O\n0.864626 0.408783 0.455843 O\n0.047060 0.091217 0.955843 O\n0.952940 0.908783 0.044157 O\n0.355947 0.885497 0.470450 O\n0.644053 0.114503 0.529550 O\n0.415048 0.385497 0.029550 O\n0.584952 0.614503 0.970450 O\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"Tb",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Tb",
"density": 6.651286422935873,
"density_atomic": 0.07700930564562436,
"volume": 493.4468591999199,
"volume_molar": 7.820016957057417,
"formula_full": "Ba4 Tb4 Mn8 O22",
"formula_reduced": "Ba2Tb2Mn4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -313.82967638,
"energy_per_atom": -8.258675694210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.37167638,
"band_gap": 0.2513999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0033058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.426000Z",
"spacegroup": 72
},
{
"id": "mp-1215118",
"created_at": "2022-09-04T14:47:59.535653Z",
"structure_string": "Ag64 Hg4 As16 S60\n1.0\n-13.213955 -7.654651 0.145078\n-13.213955 7.654651 0.145078\n0.039138 -0.000000 -15.957055\nAg Hg As S\n64 4 16 60\ndirect\n0.486563 0.949063 0.586012 Ag\n0.050937 0.513437 0.413988 Ag\n0.680782 0.982099 0.588615 Ag\n0.017901 0.319218 0.411385 Ag\n0.202987 0.951025 0.587536 Ag\n0.048975 0.797013 0.412464 Ag\n0.092720 0.645292 0.785494 Ag\n0.354708 0.907280 0.214506 Ag\n0.581951 0.649936 0.804001 Ag\n0.350064 0.418050 0.195999 Ag\n0.618943 0.016791 0.001661 Ag\n0.983209 0.381057 0.998339 Ag\n0.378741 0.150058 0.801663 Ag\n0.849942 0.621259 0.198337 Ag\n0.800992 0.791639 0.401628 Ag\n0.208361 0.199008 0.598372 Ag\n0.078972 0.153234 0.807328 Ag\n0.846766 0.921028 0.192672 Ag\n0.114393 0.754755 0.998950 Ag\n0.245245 0.885607 0.001050 Ag\n0.008281 0.991719 -0.000000 Ag\n0.649839 0.117349 0.205634 Ag\n0.882651 0.350161 0.794366 Ag\n0.182526 0.756685 0.586640 Ag\n0.243315 0.817474 0.413360 Ag\n0.477087 0.884708 0.000117 Ag\n0.115292 0.522913 0.999883 Ag\n0.338950 0.661050 -0.000000 Ag\n0.603331 0.248188 0.997764 Ag\n0.751812 0.396669 0.002236 Ag\n0.536803 0.021750 0.415420 Ag\n0.978250 0.463197 0.584580 Ag\n0.384971 0.648520 0.807319 Ag\n0.351480 0.615029 0.192681 Ag\n0.707422 0.793096 0.998799 Ag\n0.206904 0.292578 0.001201 Ag\n0.683068 0.261148 0.586373 Ag\n0.738852 0.316932 0.413627 Ag\n0.853728 0.115633 0.201181 Ag\n0.884367 0.146272 0.798819 Ag\n0.554724 0.292584 0.414536 Ag\n0.707416 0.445276 0.585464 Ag\n0.385783 0.342996 0.803306 Ag\n0.657004 0.614217 0.196694 Ag\n0.526826 0.828648 0.414743 Ag\n0.171352 0.473174 0.585257 Ag\n0.378674 0.856815 0.789788 Ag\n0.143185 0.621326 0.210212 Ag\n0.887046 0.841877 0.806853 Ag\n0.158123 0.112954 0.193147 Ag\n0.929853 0.975415 0.594839 Ag\n0.024585 0.070147 0.405161 Ag\n0.425964 0.476314 0.595350 Ag\n0.523686 0.574036 0.404650 Ag\n0.398676 0.103148 0.998525 Ag\n0.896852 0.601324 0.001475 Ag\n0.588938 0.146857 0.791715 Ag\n0.853143 0.411062 0.208285 Ag\n0.689972 0.713508 0.594052 Ag\n0.286492 0.310028 0.405948 Ag\n0.881121 0.650932 0.803061 Ag\n0.349068 0.118879 0.196939 Ag\n0.529004 0.470996 -0.000000 Ag\n0.815231 0.184769 -0.000000 Ag\n0.867644 0.883958 0.000633 Hg\n0.116042 0.132356 0.999367 Hg\n0.359200 0.386859 0.001292 Hg\n0.613141 0.640800 0.998708 Hg\n0.448595 0.710041 0.575625 As\n0.289959 0.551405 0.424375 As\n0.440416 0.224977 0.574107 As\n0.775023 0.559584 0.425893 As\n0.785476 0.044708 0.424945 As\n0.955292 0.214524 0.575055 As\n0.606966 0.891495 0.788239 As\n0.108505 0.393034 0.211761 As\n0.109407 0.392034 0.788308 As\n0.607966 0.890593 0.211692 As\n0.119508 0.879320 0.788856 As\n0.120680 0.880492 0.211144 As\n0.623512 0.377226 0.211192 As\n0.622774 0.376488 0.788808 As\n0.272600 0.065626 0.425095 As\n0.934374 0.727400 0.574905 As\n0.630127 0.115291 0.363279 S\n0.884709 0.369873 0.636721 S\n0.083394 0.916606 0.500000 S\n0.596408 0.161105 0.634815 S\n0.838895 0.403592 0.365185 S\n0.547225 0.298542 0.146701 S\n0.701458 0.452775 0.853299 S\n0.860219 0.872822 0.652450 S\n0.127178 0.139781 0.347550 S\n0.183063 0.472375 0.854373 S\n0.527625 0.816937 0.145627 S\n0.690032 0.739446 0.854323 S\n0.260554 0.309968 0.145677 S\n0.200789 0.951738 0.855466 S\n0.048262 0.799211 0.144534 S\n0.382833 0.868138 0.633086 S\n0.131862 0.617167 0.366914 S\n0.958251 0.461372 0.855677 S\n0.538628 0.041749 0.144323 S\n0.358042 0.654759 0.649424 S\n0.345241 0.641958 0.350576 S\n0.694927 0.225567 0.856814 S\n0.774433 0.305073 0.143186 S\n0.947650 0.224373 0.934650 S\n0.775627 0.052350 0.065350 S\n0.444830 0.727233 0.933544 S\n0.272767 0.555170 0.066456 S\n0.192118 0.240404 0.855826 S\n0.759596 0.807882 0.144174 S\n0.456141 0.961353 0.856191 S\n0.038647 0.543859 0.143809 S\n0.648936 0.862510 0.499374 S\n0.137490 0.351064 0.500626 S\n0.387751 0.129203 0.643741 S\n0.870797 0.612249 0.356259 S\n0.354642 0.372414 0.648534 S\n0.627586 0.645358 0.351466 S\n0.598280 0.629728 0.647061 S\n0.370272 0.401720 0.352939 S\n0.844116 0.137871 0.359121 S\n0.862129 0.155884 0.640879 S\n0.578610 0.421390 0.500000 S\n0.094345 0.654485 0.628853 S\n0.345515 0.905655 0.371147 S\n0.361420 0.126047 0.355890 S\n0.873953 0.638580 0.644110 S\n0.471352 0.457405 0.855856 S\n0.542595 0.528648 0.144144 S\n0.682120 0.970201 0.855158 S\n0.029799 0.317880 0.144842 S\n0.954251 0.715945 0.934552 S\n0.284055 0.045749 0.065448 S\n0.189595 0.728123 0.855891 S\n0.271877 0.810405 0.144109 S\n0.868390 0.898816 0.348484 S\n0.101184 0.131610 0.651516 S\n0.453066 0.220391 0.933778 S\n0.779609 0.546934 0.066222 S\n0.967000 0.961969 0.854644 S\n0.038031 0.033000 0.145356 S\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"As",
"S"
],
"chemical_system": "Ag-As-Hg-S",
"density": 5.570458732955031,
"density_atomic": 0.044610103567203796,
"volume": 3227.9682960849505,
"volume_molar": 13.499499616556202,
"formula_full": "Ag64 Hg4 As16 S60",
"formula_reduced": "Ag16HgAs4S15",
"formula_anonymous": "AB4C15D16",
"energy": -548.51314077,
"energy_per_atom": -3.8091190331249996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.33314077,
"band_gap": 1.1012,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.466000Z",
"spacegroup": 5
},
{
"id": "mp-683940",
"created_at": "2022-09-04T14:47:59.541284Z",
"structure_string": "Ho3 Fe18 Sn18\n1.0\n5.318825 -0.001485 -0.975632\n-0.491286 8.518396 -2.668333\n-0.004031 0.005148 14.980104\nHo Fe Sn\n3 18 18\ndirect\n0.666829 0.169383 0.335113 Ho\n0.333014 0.830642 0.663662 Ho\n0.999481 0.997786 0.999545 Ho\n0.000140 0.001600 0.500587 Fe\n0.494593 0.244496 0.998725 Fe\n0.663894 0.163060 0.833813 Fe\n0.163108 0.161326 0.833955 Fe\n0.333929 0.328599 0.164748 Fe\n0.504670 0.001316 0.500184 Fe\n0.169827 0.415881 0.334145 Fe\n0.829112 0.080512 0.665713 Fe\n0.831636 0.583014 0.667030 Fe\n0.336534 0.834564 0.165734 Fe\n0.169943 0.918582 0.333608 Fe\n0.837373 0.835566 0.167273 Fe\n0.499190 0.752878 0.000737 Fe\n0.170039 0.668099 0.833856 Fe\n0.998838 0.500466 0.501085 Fe\n0.495659 0.500470 0.499406 Fe\n0.666024 0.670625 0.833917 Fe\n0.835443 0.330274 0.166409 Fe\n0.444191 0.943027 0.887945 Sn\n0.776222 0.279809 0.557493 Sn\n0.115907 0.610215 0.221385 Sn\n0.998949 0.661536 0.998732 Sn\n0.995795 0.335061 0.999901 Sn\n0.330871 0.169364 0.667388 Sn\n0.223856 0.722584 0.442078 Sn\n0.670462 0.504508 0.333139 Sn\n0.557456 0.055125 0.111740 Sn\n0.889282 0.387340 0.778499 Sn\n0.779041 0.776529 0.554140 Sn\n0.889156 0.886334 0.776308 Sn\n0.113038 0.111258 0.222583 Sn\n0.557057 0.553402 0.109902 Sn\n0.220786 0.222537 0.445211 Sn\n0.670786 0.830578 0.332849 Sn\n0.444680 0.443058 0.887703 Sn\n0.334134 0.495807 0.667490 Sn\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"Sn"
],
"chemical_system": "Fe-Ho-Sn",
"density": 8.897295139737507,
"density_atomic": 0.05745877490509906,
"volume": 678.7475031344434,
"volume_molar": 10.480802575318359,
"formula_full": "Ho3 Fe18 Sn18",
"formula_reduced": "Ho(FeSn)6",
"formula_anonymous": "AB6C6",
"energy": -242.40097847,
"energy_per_atom": -6.215409704358975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.40097847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.3242045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.185000Z",
"spacegroup": 2
},
{
"id": "mp-1275582",
"created_at": "2022-09-04T14:47:59.544321Z",
"structure_string": "Li4 Mn6 Nb2 O16\n1.0\n0.253888 -3.612023 5.039775\n6.219665 -0.101636 0.248317\n0.093042 6.844500 4.779071\nLi Mn Nb O\n4 6 2 16\ndirect\n0.008470 0.257324 0.126273 Li\n0.509821 0.769630 0.625336 Li\n0.990211 0.730292 0.874717 Li\n0.491492 0.242726 0.373739 Li\n0.750047 0.249929 0.749789 Mn\n0.749816 0.750074 0.250063 Mn\n0.249940 0.249867 0.750123 Mn\n0.991592 0.491248 0.498883 Mn\n0.508786 0.008875 0.001093 Mn\n0.249879 0.750017 0.249952 Mn\n0.006320 0.987924 0.507167 Nb\n0.493882 0.512082 0.992856 Nb\n0.985285 0.525207 0.268271 O\n0.503022 0.040055 0.766703 O\n0.997010 0.459889 0.733246 O\n0.514504 0.974939 0.231728 O\n0.242224 0.758244 0.488431 O\n0.738781 0.269709 0.981685 O\n0.785148 0.755755 0.489451 O\n0.286770 0.260764 0.986807 O\n0.018396 0.984590 0.263339 O\n0.495343 0.504629 0.760958 O\n0.004591 0.995354 0.739066 O\n0.481359 0.515463 0.236714 O\n0.213291 0.239163 0.513270 O\n0.714925 0.744361 0.010625 O\n0.761301 0.230256 0.518079 O\n0.257792 0.741634 0.011635 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Nb",
"O"
],
"chemical_system": "Li-Mn-Nb-O",
"density": 4.130140003576297,
"density_atomic": 0.0871406340651727,
"volume": 321.3196725084503,
"volume_molar": 6.91082963143925,
"formula_full": "Li4 Mn6 Nb2 O16",
"formula_reduced": "Li2Mn3NbO8",
"formula_anonymous": "AB2C3D8",
"energy": -227.44383583000004,
"energy_per_atom": -8.122994136785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.44383583,
"band_gap": 1.2736999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.494000Z",
"spacegroup": 2
},
{
"id": "mp-1216954",
"created_at": "2022-09-04T14:47:59.546149Z",
"structure_string": "Tm6 Sc6 Ge6\n1.0\n0.000305 0.000156 -6.117502\n-8.673859 0.242944 0.000422\n-4.547203 7.877256 0.000026\nTm Sc Ge\n6 6 6\ndirect\n0.750012 0.261933 0.711954 Tm\n0.749954 0.737891 0.974188 Tm\n0.749988 0.999887 0.300313 Tm\n0.249938 0.741456 0.263142 Tm\n0.250030 0.258514 0.004443 Tm\n0.249999 0.000008 0.746288 Tm\n0.501041 0.312916 0.345173 Sc\n0.500874 0.687196 0.657832 Sc\n0.999150 0.687214 0.657812 Sc\n0.999041 0.312941 0.345169 Sc\n0.749940 0.623325 0.370597 Sc\n0.750104 0.376492 0.994060 Sc\n0.539535 0.000116 0.019354 Ge\n0.960478 0.000132 0.019325 Ge\n0.749980 0.999905 0.612382 Ge\n0.250022 0.401472 0.588063 Ge\n0.249926 0.598514 0.989346 Ge\n0.249987 0.000088 0.400560 Ge\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tm",
"Sc",
"Ge"
],
"chemical_system": "Ge-Sc-Tm",
"density": 6.9420600375126105,
"density_atomic": 0.043771379881015544,
"volume": 411.22761148791045,
"volume_molar": 13.758169782104387,
"formula_full": "Tm6 Sc6 Ge6",
"formula_reduced": "TmScGe",
"formula_anonymous": "ABC",
"energy": -101.69352418,
"energy_per_atom": -5.649640232222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.69352418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4516988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.767000Z",
"spacegroup": 38
},
{
"id": "mp-1212490",
"created_at": "2022-09-04T14:47:59.558417Z",
"structure_string": "Ho6 Al60 Re12\n1.0\n4.660241 -5.179750 0.000000\n4.660241 5.179750 0.000000\n0.000000 0.000000 27.009170\nHo Al Re\n6 60 12\ndirect\n0.875999 0.124001 0.584720 Ho\n0.124001 0.875999 0.415280 Ho\n0.124001 0.875999 0.084720 Ho\n0.875999 0.124001 0.915280 Ho\n0.617092 0.382908 0.750000 Ho\n0.382908 0.617092 0.250000 Ho\n0.597356 0.402644 0.633996 Al\n0.402644 0.597356 0.366004 Al\n0.402644 0.597356 0.133996 Al\n0.597356 0.402644 0.866004 Al\n0.181537 0.403430 0.750000 Al\n0.818463 0.596570 0.250000 Al\n0.596570 0.818463 0.750000 Al\n0.403430 0.181537 0.250000 Al\n0.875371 0.124629 0.145995 Al\n0.124629 0.875371 0.854005 Al\n0.124629 0.875371 0.645995 Al\n0.875371 0.124629 0.354005 Al\n0.370124 0.629876 0.677420 Al\n0.629876 0.370124 0.322580 Al\n0.629876 0.370124 0.177420 Al\n0.370124 0.629876 0.822580 Al\n0.227209 0.471140 0.580669 Al\n0.772791 0.528860 0.419331 Al\n0.772791 0.528860 0.080669 Al\n0.528860 0.772791 0.919331 Al\n0.227209 0.471140 0.919331 Al\n0.471140 0.227209 0.080669 Al\n0.471140 0.227209 0.419331 Al\n0.528860 0.772791 0.580669 Al\n0.961444 0.739394 0.750000 Al\n0.038557 0.260606 0.250000 Al\n0.260606 0.038557 0.750000 Al\n0.739394 0.961443 0.250000 Al\n0.622710 0.377290 0.521960 Al\n0.377290 0.622710 0.478040 Al\n0.377290 0.622710 0.021960 Al\n0.622710 0.377290 0.978040 Al\n0.968503 0.474212 0.671438 Al\n0.031497 0.525788 0.328562 Al\n0.031497 0.525788 0.171438 Al\n0.525788 0.031497 0.828562 Al\n0.968503 0.474212 0.828562 Al\n0.474212 0.968503 0.171438 Al\n0.474212 0.968503 0.328562 Al\n0.525788 0.031497 0.671438 Al\n0.906451 0.093549 0.699684 Al\n0.093549 0.906451 0.300316 Al\n0.093549 0.906451 0.199684 Al\n0.906451 0.093549 0.800316 Al\n0.875959 0.619733 0.582998 Al\n0.124041 0.380267 0.417002 Al\n0.124041 0.380267 0.082998 Al\n0.380267 0.124041 0.917002 Al\n0.875959 0.619733 0.917002 Al\n0.619733 0.875959 0.082998 Al\n0.619733 0.875959 0.417002 Al\n0.380267 0.124041 0.582998 Al\n0.206190 0.206190 0.500000 Al\n0.793810 0.793810 0.500000 Al\n0.793810 0.793810 0.000000 Al\n0.206190 0.206190 0.000000 Al\n0.835188 0.164812 0.034004 Al\n0.164812 0.835188 0.965996 Al\n0.164812 0.835188 0.534004 Al\n0.835188 0.164812 0.465996 Al\n0.248873 0.255370 0.663191 Re\n0.751127 0.744630 0.336809 Re\n0.751127 0.744630 0.163191 Re\n0.744630 0.751127 0.836809 Re\n0.248873 0.255370 0.836809 Re\n0.255370 0.248873 0.163191 Re\n0.255370 0.248873 0.336809 Re\n0.744630 0.751127 0.663191 Re\n0.000000 0.500000 0.500000 Re\n0.000000 0.500000 0.000000 Re\n0.500000 0.000000 0.000000 Re\n0.500000 0.000000 0.500000 Re\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Ho",
"Al",
"Re"
],
"chemical_system": "Al-Ho-Re",
"density": 6.167389993148215,
"density_atomic": 0.05981859292094767,
"volume": 1303.9424063865843,
"volume_molar": 10.067339377170683,
"formula_full": "Ho6 Al60 Re12",
"formula_reduced": "Ho(Al5Re)2",
"formula_anonymous": "AB2C10",
"energy": -428.9801354,
"energy_per_atom": -5.499745325641025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.9801354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.641000Z",
"spacegroup": 63
},
{
"id": "mp-772096",
"created_at": "2022-09-04T14:47:59.575235Z",
"structure_string": "Tm2 Te6 O16\n1.0\n2.789313 6.267271 0.000000\n-2.789313 6.267271 0.000000\n0.000000 4.622918 9.408733\nTm Te O\n2 6 16\ndirect\n0.439133 0.560867 0.750000 Tm\n0.560867 0.439133 0.250000 Tm\n0.865697 0.694973 0.356091 Te\n0.305027 0.134303 0.143909 Te\n0.000000 0.000000 0.500000 Te\n0.694973 0.865697 0.856091 Te\n0.000000 0.000000 0.000000 Te\n0.134303 0.305027 0.643909 Te\n0.633736 0.147670 0.132732 O\n0.782600 0.573343 0.585759 O\n0.844457 0.320956 0.829541 O\n0.218315 0.992639 0.596071 O\n0.852330 0.366264 0.367268 O\n0.573343 0.782600 0.085759 O\n0.007361 0.781685 0.903929 O\n0.320956 0.844457 0.329541 O\n0.679044 0.155543 0.670459 O\n0.992639 0.218315 0.096071 O\n0.426657 0.217400 0.914241 O\n0.147670 0.633736 0.632732 O\n0.781685 0.007361 0.403929 O\n0.155543 0.679044 0.170459 O\n0.217400 0.426657 0.414241 O\n0.366264 0.852330 0.867268 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tm",
"Te",
"O"
],
"chemical_system": "O-Te-Tm",
"density": 6.862435712816415,
"density_atomic": 0.07295824466382228,
"volume": 328.9552827180456,
"volume_molar": 8.254229234473609,
"formula_full": "Tm2 Te6 O16",
"formula_reduced": "TmTe3O8",
"formula_anonymous": "AB3C8",
"energy": -155.01787857,
"energy_per_atom": -6.459078273749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.02587857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.765000Z",
"spacegroup": 15
},
{
"id": "mp-1521945",
"created_at": "2022-09-04T14:47:59.575983Z",
"structure_string": "Sr2 Sm1 Mn1 O6\n1.0\n0.000000 -4.159678 -4.159678\n4.159678 -0.000000 -4.159678\n4.159678 -4.159678 0.000000\nSr Sm Mn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 -0.000000 -0.000000 Mn\n0.770540 0.229460 0.229460 O\n0.229460 0.770540 0.770540 O\n0.770540 0.229460 0.770540 O\n0.229460 0.770540 0.229460 O\n0.770540 0.770540 0.229460 O\n0.229460 0.229460 0.770540 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Sm",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sm-Sr",
"density": 5.497107878752223,
"density_atomic": 0.06946897076913518,
"volume": 143.94916016868592,
"volume_molar": 8.668821048196119,
"formula_full": "Sr2 Sm1 Mn1 O6",
"formula_reduced": "Sr2SmMnO6",
"formula_anonymous": "ABC2D6",
"energy": -74.52422813000001,
"energy_per_atom": -7.452422813000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.73422813,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.400000Z",
"spacegroup": 225
},
{
"id": "mp-5459",
"created_at": "2022-09-04T14:47:59.583554Z",
"structure_string": "Nd2 Te1 O2\n1.0\n-2.037122 2.037122 6.501076\n2.037122 -2.037122 6.501076\n2.037122 2.037122 -6.501076\nNd Te O\n2 1 2\ndirect\n0.660133 0.660133 0.000000 Nd\n0.339867 0.339867 0.000000 Nd\n0.000000 0.000000 0.000000 Te\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Te",
"O"
],
"chemical_system": "Nd-O-Te",
"density": 6.894901377433091,
"density_atomic": 0.04633302889060806,
"volume": 107.9143781384326,
"volume_molar": 12.997511503550157,
"formula_full": "Nd2 Te1 O2",
"formula_reduced": "Nd2TeO2",
"formula_anonymous": "AB2C2",
"energy": -38.7900691,
"energy_per_atom": -7.7580138199999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.9940691,
"band_gap": 1.3099999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.34e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.890000Z",
"spacegroup": 139
},
{
"id": "mp-1233241",
"created_at": "2022-09-04T14:47:59.588337Z",
"structure_string": "Ca1 Y4 Bi4 O12\n1.0\n6.767138 -0.113330 0.000003\n-0.136945 6.341851 -0.000004\n0.000004 -0.000007 8.118887\nCa Y Bi O\n1 4 4 12\ndirect\n0.825082 0.562900 0.250000 Ca\n0.972664 0.975667 0.750001 Y\n0.394229 0.529446 0.250000 Y\n0.544907 0.487102 0.750000 Y\n0.061459 0.035477 0.249999 Y\n0.054208 0.449315 0.568516 Bi\n0.545461 0.020512 0.490259 Bi\n0.545461 0.020512 0.009741 Bi\n0.054208 0.449315 0.931484 Bi\n0.610085 0.349196 0.419367 O\n0.151864 0.117793 0.537746 O\n0.821053 0.878129 0.082245 O\n0.342904 0.614138 0.952497 O\n0.342905 0.614137 0.547503 O\n0.821052 0.878129 0.417755 O\n0.151863 0.117792 0.962254 O\n0.610085 0.349196 0.080633 O\n0.109775 0.382422 0.250001 O\n0.711473 0.172579 0.750000 O\n0.372496 0.897609 0.250000 O\n0.810929 0.671554 0.750000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Y",
"density": 6.787055758544568,
"density_atomic": 0.060291878461802825,
"volume": 348.3056181987146,
"volume_molar": 9.988311715673701,
"formula_full": "Ca1 Y4 Bi4 O12",
"formula_reduced": "CaY4(BiO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -156.30946006,
"energy_per_atom": -7.443307621904761,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.06546006,
"band_gap": 1.3867000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.452000Z",
"spacegroup": 6
}
]
}