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_per_atom&page=12192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12190",
"results": [
{
"id": "mp-632711",
"created_at": "2022-09-04T14:43:55.037381Z",
"structure_string": "In2 H2 O4\n1.0\n3.331879 0.000000 0.000000\n0.000000 4.569207 0.000000\n0.000000 0.000000 5.361688\nIn H O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.280143 0.870526 O\n0.500000 0.719857 0.129474 O\n0.000000 0.219857 0.370526 O\n0.000000 0.780143 0.629474 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"In",
"H",
"O"
],
"chemical_system": "H-In-O",
"density": 6.014432064649655,
"density_atomic": 0.09800729295324834,
"volume": 81.62657858345479,
"volume_molar": 6.144584324834577,
"formula_full": "In2 H2 O4",
"formula_reduced": "InHO2",
"formula_anonymous": "ABC2",
"energy": -45.86514522,
"energy_per_atom": -5.7331431525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.11714522,
"band_gap": 2.0198,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004863,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.361000Z",
"spacegroup": 58
},
{
"id": "mp-1193543",
"created_at": "2022-09-04T14:43:55.048665Z",
"structure_string": "Nb8 Ni2 Se16\n1.0\n3.490584 -6.045870 0.000000\n3.490584 6.045870 0.000000\n0.000000 0.000000 12.628141\nNb Ni Se\n8 2 16\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.507516 0.015032 0.250000 Nb\n0.984968 0.492484 0.250000 Nb\n0.507516 0.492484 0.250000 Nb\n0.492484 0.984968 0.750000 Nb\n0.015032 0.507516 0.750000 Nb\n0.492484 0.507516 0.750000 Nb\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.888284 Se\n0.666667 0.333333 0.111716 Se\n0.666667 0.333333 0.388284 Se\n0.333333 0.666667 0.611716 Se\n0.168007 0.831993 0.382038 Se\n0.168007 0.336014 0.382038 Se\n0.663986 0.831993 0.382038 Se\n0.831993 0.168007 0.617962 Se\n0.831993 0.663986 0.617962 Se\n0.336014 0.168007 0.617962 Se\n0.831993 0.168007 0.882038 Se\n0.831993 0.663986 0.882038 Se\n0.336014 0.168007 0.882038 Se\n0.168007 0.831993 0.117962 Se\n0.168007 0.336014 0.117962 Se\n0.663986 0.831993 0.117962 Se\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Nb",
"Ni",
"Se"
],
"chemical_system": "Nb-Ni-Se",
"density": 6.617239475730395,
"density_atomic": 0.04878058807538414,
"volume": 532.9989043965672,
"volume_molar": 12.345363181545812,
"formula_full": "Nb8 Ni2 Se16",
"formula_reduced": "Nb4NiSe8",
"formula_anonymous": "AB4C8",
"energy": -176.49067857999998,
"energy_per_atom": -6.788103022307691,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.93867858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.572659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.392000Z",
"spacegroup": 194
},
{
"id": "mp-1205160",
"created_at": "2022-09-04T14:43:55.053354Z",
"structure_string": "Rb18 Fe14 P20 O80\n1.0\n-9.396981 0.000008 3.522561\n-0.001552 0.000019 -13.682004\n0.000023 -16.779745 0.000023\nRb Fe P O\n18 14 20 80\ndirect\n0.919069 0.706641 0.427674 Rb\n0.580931 0.293359 0.927678 Rb\n0.080931 0.293359 0.572326 Rb\n0.419069 0.706641 0.072322 Rb\n0.966297 0.357053 0.783404 Rb\n0.533703 0.642949 0.283398 Rb\n0.033703 0.642947 0.216596 Rb\n0.466297 0.357051 0.716602 Rb\n0.261673 0.780279 0.816932 Rb\n0.238321 0.219720 0.316932 Rb\n0.738327 0.219721 0.183068 Rb\n0.761679 0.780280 0.683068 Rb\n-0.000000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.344849 0.955215 0.408841 Rb\n0.155152 0.044784 0.908835 Rb\n0.655151 0.044785 0.591159 Rb\n0.844848 0.955216 0.091165 Rb\n-0.000000 -0.000000 0.500000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.987945 0.588653 0.632018 Fe\n0.512052 0.411351 0.132021 Fe\n0.012055 0.411347 0.367982 Fe\n0.487948 0.588649 0.867979 Fe\n0.359476 0.719877 0.556900 Fe\n0.140535 0.280124 0.056898 Fe\n0.640524 0.280123 0.443100 Fe\n0.859465 0.719876 0.943102 Fe\n0.307684 0.056218 0.688750 Fe\n0.192315 0.943785 0.188753 Fe\n0.692316 0.943782 0.311250 Fe\n0.807685 0.056215 0.811247 Fe\n0.681702 0.572286 0.043065 P\n0.818299 0.427714 0.543064 P\n0.318298 0.427714 0.956935 P\n0.181701 0.572286 0.456936 P\n0.658436 0.818299 0.472065 P\n0.841566 0.181701 0.972065 P\n0.341564 0.181701 0.527935 P\n0.158434 0.818299 0.027935 P\n0.143999 0.845982 0.597108 P\n0.356002 0.154018 0.097108 P\n0.856001 0.154018 0.402892 P\n0.643998 0.845982 0.902892 P\n0.998986 0.933764 0.301199 P\n0.501014 0.066236 0.801199 P\n0.001014 0.066236 0.698801 P\n0.498986 0.933764 0.198801 P\n0.279277 0.560637 0.703363 P\n0.220723 0.439364 0.203362 P\n0.720723 0.439363 0.296637 P\n0.779277 0.560636 0.796638 P\n0.138622 0.609447 0.538527 O\n0.361377 0.390553 0.038526 O\n0.861378 0.390553 0.461473 O\n0.638623 0.609447 0.961474 O\n0.825625 0.542762 0.542749 O\n0.674375 0.457238 0.042748 O\n0.174375 0.457238 0.457251 O\n0.325625 0.542762 0.957252 O\n0.337981 0.651664 0.449995 O\n0.162020 0.348337 0.949993 O\n0.662019 0.348336 0.550005 O\n0.837980 0.651663 0.050007 O\n0.915152 0.423161 0.613716 O\n0.584848 0.576839 0.113716 O\n0.084848 0.576839 0.386284 O\n0.415152 0.423161 0.886284 O\n0.812181 0.881054 0.498474 O\n0.687817 0.118946 0.998474 O\n0.187819 0.118946 0.501526 O\n0.312184 0.881054 0.001526 O\n0.644361 0.711506 0.440358 O\n0.855638 0.288493 0.940358 O\n0.355639 0.288494 0.559642 O\n0.144362 0.711507 0.059642 O\n0.559160 0.810777 0.546552 O\n0.940844 0.189225 0.046551 O\n0.440840 0.189223 0.453448 O\n0.059156 0.810775 0.953449 O\n0.392872 0.115067 0.590732 O\n0.107129 0.884934 0.090734 O\n0.607128 0.884933 0.409268 O\n0.892871 0.115066 0.909266 O\n0.025019 0.741701 0.617064 O\n0.474980 0.258299 0.117064 O\n0.974981 0.258299 0.382936 O\n0.525020 0.741701 0.882936 O\n0.102608 0.898344 0.524491 O\n0.397392 0.101656 0.024490 O\n0.897392 0.101656 0.475509 O\n0.602608 0.898344 0.975510 O\n0.170656 0.916425 0.672419 O\n0.329345 0.083576 0.172419 O\n0.829344 0.083575 0.327581 O\n0.670655 0.916424 0.827581 O\n0.286458 0.829887 0.574704 O\n0.213544 0.170113 0.074703 O\n0.713542 0.170113 0.425296 O\n0.786456 0.829887 0.925297 O\n0.044939 0.985382 0.382742 O\n0.455061 0.014618 0.882742 O\n0.955061 0.014618 0.617258 O\n0.544939 0.985382 0.117258 O\n0.164435 0.122873 0.704813 O\n0.335565 0.877128 0.204813 O\n0.835565 0.877127 0.295187 O\n0.664435 0.122872 0.795187 O\n0.445612 0.987080 0.730880 O\n0.054388 0.012921 0.230880 O\n0.554388 0.012920 0.269120 O\n0.945612 0.987079 0.769120 O\n0.419897 0.144066 0.783793 O\n0.080104 0.855934 0.283793 O\n0.580103 0.855934 0.216207 O\n0.919896 0.144066 0.716207 O\n0.748908 0.551929 0.319593 O\n0.751091 0.448070 0.819593 O\n0.251092 0.448071 0.680407 O\n0.248909 0.551930 0.180407 O\n0.846997 0.588338 0.712699 O\n0.653003 0.411662 0.212699 O\n0.153003 0.411662 0.287301 O\n0.346998 0.588338 0.787301 O\n0.140194 0.588973 0.706473 O\n0.359806 0.411028 0.206472 O\n0.859806 0.411027 0.293527 O\n0.640194 0.588972 0.793528 O\n0.386512 0.638671 0.642845 O\n0.113491 0.361329 0.142845 O\n0.613488 0.361329 0.357155 O\n0.886509 0.638671 0.857155 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Rb",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Rb",
"density": 3.247779131748235,
"density_atomic": 0.06118318006422282,
"volume": 2157.4556906235034,
"volume_molar": 9.842804433634658,
"formula_full": "Rb18 Fe14 P20 O80",
"formula_reduced": "Rb9Fe7(PO4)10",
"formula_anonymous": "A7B9C10D40",
"energy": -966.15447989,
"energy_per_atom": -7.319352120378787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -879.61047989,
"band_gap": 2.4262,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 70.0000134,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.016000Z",
"spacegroup": 14
},
{
"id": "mp-1177041",
"created_at": "2022-09-04T14:43:55.060807Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.840086 0.000000 0.000000\n-4.916907 8.529718 0.000000\n-0.023116 -0.022483 13.938930\nLi V P O\n12 6 16 58\ndirect\n0.773390 0.093485 0.065590 Li\n0.913408 0.228594 0.556989 Li\n0.319836 0.093588 0.555108 Li\n0.666413 0.332917 0.884747 Li\n0.319438 0.226442 0.066354 Li\n0.905746 0.679725 0.065485 Li\n0.771564 0.678138 0.557289 Li\n0.093837 0.318932 0.943338 Li\n0.677759 0.772931 0.942442 Li\n0.678135 0.905885 0.436506 Li\n0.096855 0.773522 0.437078 Li\n0.225909 0.905614 0.942213 Li\n0.430530 0.435574 0.254487 V\n0.563954 0.566170 0.746729 V\n0.002771 0.435878 0.749401 V\n0.000030 0.565790 0.251442 V\n0.566353 0.999988 0.250826 V\n0.433232 0.999261 0.749876 V\n0.771195 0.089609 0.842759 P\n0.912234 0.231202 0.342087 P\n0.319110 0.089055 0.340862 P\n0.665165 0.333992 0.126147 P\n0.668110 0.333309 0.627351 P\n0.319523 0.230498 0.843508 P\n0.229000 0.313209 0.656825 P\n0.909211 0.680435 0.841238 P\n0.087815 0.319365 0.158136 P\n0.768859 0.680335 0.341168 P\n0.679227 0.767263 0.158686 P\n0.334980 0.668872 0.372983 P\n0.333742 0.668135 0.873241 P\n0.680696 0.913157 0.658066 P\n0.087732 0.768813 0.657224 P\n0.231177 0.909974 0.158396 P\n0.758772 0.001979 0.568566 O\n0.746225 0.083476 0.338814 O\n0.997391 0.238554 0.068202 O\n0.920225 0.252402 0.843488 O\n0.627134 0.112304 0.825757 O\n0.672763 0.187439 0.163333 O\n0.478120 0.094322 0.322705 O\n0.237238 0.997598 0.068285 O\n0.333445 0.080613 0.842449 O\n0.817488 0.331902 0.671170 O\n0.901417 0.381658 0.321821 O\n0.517101 0.184253 0.669330 O\n0.663793 0.333319 0.017299 O\n0.670185 0.330961 0.520912 O\n0.512750 0.329257 0.165042 O\n0.887726 0.514407 0.826356 O\n0.812424 0.487558 0.163378 O\n0.341945 0.252767 0.339224 O\n0.209765 0.213972 0.754205 O\n0.241362 0.230045 0.572131 O\n0.243772 0.243459 0.933771 O\n0.485499 0.372948 0.825401 O\n0.672427 0.485796 0.666914 O\n0.250287 0.332948 0.158781 O\n0.622954 0.519551 0.324585 O\n0.918969 0.666836 0.341352 O\n0.998374 0.210003 0.249821 O\n0.994104 0.240736 0.433182 O\n0.997263 0.757174 0.567851 O\n0.085556 0.335955 0.658207 O\n0.382510 0.474294 0.676391 O\n0.743514 0.664132 0.840082 O\n0.333051 0.519986 0.327141 O\n0.521785 0.618335 0.172610 O\n0.761263 0.762204 0.068458 O\n0.757973 0.759320 0.431139 O\n0.791009 0.791101 0.249898 O\n0.665666 0.748854 0.659470 O\n0.182320 0.516931 0.830657 O\n0.098547 0.478077 0.174659 O\n0.483225 0.671008 0.832737 O\n0.328167 0.665552 0.979759 O\n0.337529 0.670731 0.479698 O\n0.489288 0.815225 0.332877 O\n0.099752 0.620779 0.674250 O\n0.186373 0.673350 0.333526 O\n0.662307 0.915999 0.160237 O\n0.789436 0.000863 0.750643 O\n0.755027 0.997454 0.931982 O\n0.521112 0.902252 0.675311 O\n0.329957 0.817553 0.832215 O\n0.378231 0.898327 0.174337 O\n0.081894 0.745031 0.160301 O\n0.998526 0.757710 0.931232 O\n0.997698 0.787564 0.750050 O\n0.250178 0.918066 0.659387 O\n0.243161 0.997119 0.430308 O\n0.209125 0.998127 0.249481 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5725323668706843,
"density_atomic": 0.07863661723999625,
"volume": 1169.9384234601441,
"volume_molar": 7.658188985445081,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.82128736,
"energy_per_atom": -7.563274862608696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.77528736,
"band_gap": 0.9714,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9991578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.795000Z",
"spacegroup": 1
},
{
"id": "mp-1210657",
"created_at": "2022-09-04T14:43:55.061144Z",
"structure_string": "Mg1 Mn6 Sn6\n1.0\n2.722850 -4.716115 0.000000\n2.722850 4.716115 0.000000\n0.000000 0.000000 8.993734\nMg Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.249089 Mn\n0.500000 0.000000 0.750911 Mn\n0.000000 0.500000 0.249089 Mn\n0.000000 0.500000 0.750911 Mn\n0.500000 0.500000 0.249089 Mn\n0.500000 0.500000 0.750911 Mn\n0.000000 0.000000 0.325756 Sn\n0.000000 0.000000 0.674244 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.500000 Sn\n0.666667 0.333333 0.500000 Sn\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Sn"
],
"chemical_system": "Mg-Mn-Sn",
"density": 7.664907115749357,
"density_atomic": 0.056281441781297126,
"volume": 230.98200025714385,
"volume_molar": 10.700047065960586,
"formula_full": "Mg1 Mn6 Sn6",
"formula_reduced": "Mg(MnSn)6",
"formula_anonymous": "AB6C6",
"energy": -80.70579076,
"energy_per_atom": -6.208137750769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.70579076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8407181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.965000Z",
"spacegroup": 191
},
{
"id": "mp-553082",
"created_at": "2022-09-04T14:43:55.063770Z",
"structure_string": "Pr1 Bi2 Cl1 O4\n1.0\n3.972849 0.000000 0.000000\n0.000000 3.972849 0.000000\n0.000000 0.000000 9.161927\nPr Bi Cl O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.717516 Bi\n0.500000 0.500000 0.282484 Bi\n0.000000 0.000000 0.500000 Cl\n0.500000 0.000000 0.163237 O\n0.000000 0.500000 0.163237 O\n0.000000 0.500000 0.836763 O\n0.500000 0.000000 0.836763 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Pr",
"Bi",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-O-Pr",
"density": 7.5595261822732995,
"density_atomic": 0.05532214905740617,
"volume": 144.60754212022087,
"volume_molar": 10.885587170069986,
"formula_full": "Pr1 Bi2 Cl1 O4",
"formula_reduced": "PrBi2ClO4",
"formula_anonymous": "ABC2D4",
"energy": -53.32780797,
"energy_per_atom": -6.66597599625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.96580797,
"band_gap": 1.1244,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.713000Z",
"spacegroup": 123
},
{
"id": "mp-1074832",
"created_at": "2022-09-04T14:43:55.144453Z",
"structure_string": "Mg14 Si8\n1.0\n3.642393 0.000000 0.000000\n-0.015341 8.311415 0.000000\n-0.053282 -1.285151 14.976531\nMg Si\n14 8\ndirect\n0.338502 0.117777 0.126767 Mg\n0.343672 0.481145 0.476918 Mg\n0.846941 0.361884 0.622651 Mg\n0.840124 0.599235 0.324268 Mg\n0.338292 0.612289 0.144069 Mg\n0.353703 0.254915 0.780982 Mg\n0.843748 0.757488 0.595173 Mg\n0.843349 0.170504 0.429125 Mg\n0.838034 0.334970 0.991679 Mg\n0.837522 0.848245 0.038530 Mg\n0.341746 0.611794 0.932402 Mg\n0.331703 0.037962 0.924396 Mg\n0.341382 0.836753 0.434880 Mg\n0.345462 0.072788 0.594970 Mg\n0.828137 0.820049 0.837682 Si\n0.840484 0.883942 0.223289 Si\n0.340238 0.323596 0.288743 Si\n0.349447 0.582263 0.701669 Si\n0.849864 0.514727 0.800699 Si\n0.839108 0.365144 0.185548 Si\n0.342010 0.021748 0.297206 Si\n0.326493 0.894379 0.744745 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.0691367064416104,
"density_atomic": 0.048523227563300145,
"volume": 453.3911098823811,
"volume_molar": 12.41084128656512,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -63.52103792,
"energy_per_atom": -2.8873199054545453,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.08903792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.128000Z",
"spacegroup": 1
},
{
"id": "mp-1040115",
"created_at": "2022-09-04T14:43:55.028169Z",
"structure_string": "Na1 Li1 Mg30 O31\n1.0\n8.510774 0.000000 0.000000\n0.000000 8.547476 0.000000\n0.000000 0.000000 8.568874\nNa Li Mg O\n1 1 30 31\ndirect\n0.000877 0.500000 0.000000 Na\n0.003546 0.000000 0.000000 Li\n0.001732 0.000000 0.500000 Mg\n0.004301 0.500000 0.500000 Mg\n0.497869 0.000000 0.000000 Mg\n0.482553 0.500000 0.000000 Mg\n0.498367 0.000000 0.500000 Mg\n0.496959 0.500000 0.500000 Mg\n0.000077 0.752310 0.754456 Mg\n0.000077 0.247690 0.754456 Mg\n0.000077 0.752310 0.245544 Mg\n0.000077 0.247690 0.245544 Mg\n0.500114 0.749958 0.751711 Mg\n0.500114 0.250042 0.751711 Mg\n0.500114 0.749958 0.248289 Mg\n0.500114 0.250042 0.248289 Mg\n0.756911 0.774949 0.000000 Mg\n0.756911 0.225051 0.000000 Mg\n0.751478 0.753471 0.500000 Mg\n0.751478 0.246529 0.500000 Mg\n0.241203 0.752434 0.000000 Mg\n0.241203 0.247566 0.000000 Mg\n0.248758 0.751322 0.500000 Mg\n0.248758 0.248678 0.500000 Mg\n0.753654 0.000000 0.750341 Mg\n0.753345 0.500000 0.727914 Mg\n0.753654 0.000000 0.249659 Mg\n0.753345 0.500000 0.272086 Mg\n0.245811 0.000000 0.753362 Mg\n0.244521 0.500000 0.752517 Mg\n0.245811 0.000000 0.246638 Mg\n0.244521 0.500000 0.247483 Mg\n0.738736 0.000000 0.000000 O\n0.747420 0.000000 0.500000 O\n0.745749 0.500000 0.500000 O\n0.259338 0.000000 0.000000 O\n0.255991 0.500000 0.000000 O\n0.252260 0.000000 0.500000 O\n0.253554 0.500000 0.500000 O\n0.749948 0.744211 0.755027 O\n0.749948 0.255789 0.755027 O\n0.749948 0.744211 0.244973 O\n0.749948 0.255789 0.244973 O\n0.250870 0.748650 0.751072 O\n0.250870 0.251350 0.751072 O\n0.250870 0.748650 0.248928 O\n0.250870 0.251350 0.248928 O\n0.994279 0.757193 0.000000 O\n0.994279 0.242807 0.000000 O\n0.998613 0.749912 0.500000 O\n0.998613 0.250088 0.500000 O\n0.509646 0.742282 0.000000 O\n0.509646 0.257718 0.000000 O\n0.501720 0.748509 0.500000 O\n0.501720 0.251491 0.500000 O\n0.998300 0.000000 0.741472 O\n0.995153 0.500000 0.738548 O\n0.998300 0.000000 0.258528 O\n0.995153 0.500000 0.261452 O\n0.501894 0.000000 0.749543 O\n0.508071 0.500000 0.755125 O\n0.501894 0.000000 0.250457 O\n0.508071 0.500000 0.244875 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Na",
"Li",
"Mg",
"O"
],
"chemical_system": "Li-Mg-Na-O",
"density": 3.343363766175677,
"density_atomic": 0.1010671093296545,
"volume": 623.3481932733473,
"volume_molar": 5.958556448228227,
"formula_full": "Na1 Li1 Mg30 O31",
"formula_reduced": "NaLiMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -390.14539547,
"energy_per_atom": -6.192784055079365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.84839547,
"band_gap": 2.3124,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.625000Z",
"spacegroup": 25
},
{
"id": "mp-1220014",
"created_at": "2022-09-04T14:43:55.055025Z",
"structure_string": "Ni4 Te4 O16\n1.0\n0.000003 4.743210 0.000010\n10.290493 0.000003 -1.183811\n-0.007599 -0.000013 -5.629399\nNi Te O\n4 4 16\ndirect\n0.500092 0.625158 0.124520 Ni\n0.999909 0.125154 0.124524 Ni\n0.500078 0.125156 0.624515 Ni\n0.999911 0.625156 0.624522 Ni\n0.999908 0.375046 0.375255 Te\n0.999974 0.875033 0.875254 Te\n0.500028 0.375032 0.875256 Te\n0.500093 0.875046 0.375257 Te\n0.823469 0.210585 0.400909 O\n0.823565 0.710559 0.900897 O\n0.676440 0.210559 0.900892 O\n0.676526 0.710586 0.400913 O\n0.324430 0.039466 0.347941 O\n0.324345 0.539441 0.847922 O\n0.175662 0.039441 0.847927 O\n0.175567 0.539468 0.347938 O\n0.288951 0.301512 0.614341 O\n0.289067 0.801524 0.114317 O\n0.210934 0.301523 0.114318 O\n0.211048 0.801512 0.614342 O\n0.790109 0.448267 0.637048 O\n0.790221 0.948255 0.137072 O\n0.709778 0.448255 0.137073 O\n0.709893 0.948266 0.637047 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ni",
"Te",
"O"
],
"chemical_system": "Ni-O-Te",
"density": 6.0494559709487605,
"density_atomic": 0.087331966529517,
"volume": 274.8134612529117,
"volume_molar": 6.895688943366,
"formula_full": "Ni4 Te4 O16",
"formula_reduced": "NiTeO4",
"formula_anonymous": "ABC4",
"energy": -148.73819392,
"energy_per_atom": -6.197424746666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.58219391999998,
"band_gap": 0.2761000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.671000Z",
"spacegroup": 14
},
{
"id": "mp-1014873",
"created_at": "2022-09-04T14:43:55.057714Z",
"structure_string": "Na1 Li2 As1\n1.0\n-1.526926 2.565431 6.289346\n1.526926 -2.565431 6.289346\n1.526926 2.565431 -6.289346\nNa Li As\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.306348 0.306348 0.000000 Li\n0.693652 0.693652 0.000000 Li\n0.500000 0.500000 0.000000 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Li",
"As"
],
"chemical_system": "As-Li-Na",
"density": 1.883741629045021,
"density_atomic": 0.040589732012059884,
"volume": 98.54709064872696,
"volume_molar": 14.836611284377836,
"formula_full": "Na1 Li2 As1",
"formula_reduced": "NaLi2As",
"formula_anonymous": "ABC2",
"energy": -10.37271775,
"energy_per_atom": -2.5931794375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.37271775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.440000Z",
"spacegroup": 71
},
{
"id": "mp-1445093",
"created_at": "2022-09-04T14:43:55.101418Z",
"structure_string": "Ca2 Cr1 W1 O6\n1.0\n5.509750 0.000000 0.000000\n-2.696868 4.811084 0.000000\n-2.674053 -1.650047 4.554758\nCa Cr W O\n2 1 1 6\ndirect\n0.477553 0.230166 0.741887 Ca\n0.513339 0.767157 0.241427 Ca\n0.984579 0.503008 0.483986 Cr\n0.984674 0.003113 0.983966 W\n0.065006 0.343857 0.214215 O\n0.885049 0.662486 0.735929 O\n0.011598 0.819215 0.300881 O\n0.486754 0.220645 0.172923 O\n0.479735 0.788687 0.797905 O\n0.958909 0.190227 0.667332 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"W",
"O"
],
"chemical_system": "Ca-Cr-O-W",
"density": 5.666228061037442,
"density_atomic": 0.08282469771273097,
"volume": 120.73693325973831,
"volume_molar": 7.270948070208697,
"formula_full": "Ca2 Cr1 W1 O6",
"formula_reduced": "Ca2CrWO6",
"formula_anonymous": "ABC2D6",
"energy": -83.99357212,
"energy_per_atom": -8.399357212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.43457212,
"band_gap": 1.6023000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0041526,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.692000Z",
"spacegroup": 1
},
{
"id": "mp-31258",
"created_at": "2022-09-04T14:43:55.123528Z",
"structure_string": "Pr8 Mo4 C8\n1.0\n5.863438 0.000000 0.000000\n0.000000 5.863438 0.000000\n0.000000 0.000000 10.509583\nPr Mo C\n8 4 8\ndirect\n0.802546 0.802546 0.655313 Pr\n0.197454 0.197454 0.655313 Pr\n0.802546 0.802546 0.344687 Pr\n0.302546 0.697454 0.155313 Pr\n0.697454 0.302546 0.155313 Pr\n0.697454 0.302546 0.844687 Pr\n0.302546 0.697454 0.844687 Pr\n0.197454 0.197454 0.344687 Pr\n0.175422 0.175422 0.000000 Mo\n0.324578 0.675422 0.500000 Mo\n0.675422 0.324578 0.500000 Mo\n0.824578 0.824578 0.000000 Mo\n0.500000 0.000000 0.000000 C\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n0.000000 0.500000 0.000000 C\n0.000000 0.000000 0.857996 C\n0.500000 0.500000 0.357996 C\n0.500000 0.500000 0.642004 C\n0.000000 0.000000 0.142004 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"C"
],
"chemical_system": "C-Mo-Pr",
"density": 7.385904317625169,
"density_atomic": 0.05535283088342541,
"volume": 361.31846701970045,
"volume_molar": 10.879553337900271,
"formula_full": "Pr8 Mo4 C8",
"formula_reduced": "Pr2MoC2",
"formula_anonymous": "AB2C2",
"energy": -158.45855582,
"energy_per_atom": -7.922927790999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.45855582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001078,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.313000Z",
"spacegroup": 136
}
]
}