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=12191",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12189",
"results": [
{
"id": "mp-30701",
"created_at": "2022-09-04T14:43:20.396708Z",
"structure_string": "Sc12 Ga24 Fe8\n1.0\n8.154479 0.000000 0.000000\n0.000000 8.422439 0.000000\n0.000000 0.000000 10.427890\nSc Ga Fe\n12 24 8\ndirect\n0.567423 0.947683 0.139885 Sc\n0.539871 0.250000 0.564167 Sc\n0.039871 0.250000 0.935833 Sc\n0.460129 0.750000 0.435833 Sc\n0.960129 0.750000 0.064167 Sc\n0.067423 0.947683 0.360115 Sc\n0.567423 0.552317 0.139885 Sc\n0.932577 0.447683 0.639885 Sc\n0.067423 0.552317 0.360115 Sc\n0.432577 0.052317 0.860115 Sc\n0.432577 0.447683 0.860115 Sc\n0.932577 0.052317 0.639885 Sc\n0.115978 0.588792 0.843556 Ga\n0.115978 0.911208 0.843556 Ga\n0.615978 0.588792 0.656444 Ga\n0.884022 0.411208 0.156444 Ga\n0.295476 0.505718 0.587168 Ga\n0.795476 0.994282 0.912832 Ga\n0.704524 0.005718 0.412832 Ga\n0.204524 0.494282 0.087168 Ga\n0.704524 0.494282 0.412832 Ga\n0.204524 0.005718 0.087168 Ga\n0.295476 0.994282 0.587168 Ga\n0.795476 0.505718 0.912832 Ga\n0.615978 0.911208 0.656444 Ga\n0.884022 0.088792 0.156444 Ga\n0.384022 0.411208 0.343556 Ga\n0.098430 0.750000 0.590809 Ga\n0.598430 0.750000 0.909191 Ga\n0.901570 0.250000 0.409191 Ga\n0.401570 0.250000 0.090809 Ga\n0.779832 0.750000 0.284318 Ga\n0.279832 0.750000 0.215682 Ga\n0.220168 0.250000 0.715682 Ga\n0.720168 0.250000 0.784318 Ga\n0.384022 0.088792 0.343556 Ga\n0.317648 0.750000 0.977700 Fe\n0.817648 0.750000 0.522300 Fe\n0.682352 0.250000 0.022300 Fe\n0.182352 0.250000 0.477700 Fe\n0.362899 0.750000 0.735923 Fe\n0.862899 0.750000 0.764077 Fe\n0.637101 0.250000 0.264077 Fe\n0.137101 0.250000 0.235923 Fe\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sc",
"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Sc",
"density": 6.16640581329831,
"density_atomic": 0.06143588832426733,
"volume": 716.1937623130273,
"volume_molar": 9.802317382006894,
"formula_full": "Sc12 Ga24 Fe8",
"formula_reduced": "Sc3(Ga3Fe)2",
"formula_anonymous": "A2B3C6",
"energy": -237.44201355,
"energy_per_atom": -5.396409398863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.44201355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0061208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.617000Z",
"spacegroup": 62
},
{
"id": "mp-1520659",
"created_at": "2022-09-04T14:43:20.404376Z",
"structure_string": "K4 Ba4 Eu4 W4 O24\n1.0\n8.523656 0.000000 0.000000\n0.000000 8.533503 0.000000\n0.000000 0.000000 8.543205\nK Ba Eu W O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n-0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.750000 Eu\n0.250000 0.750000 0.250000 Eu\n0.750000 0.250000 0.250000 Eu\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.021514 0.223504 0.267515 O\n0.978486 0.776496 0.267515 O\n0.978486 0.223504 0.732485 O\n0.021514 0.776496 0.732485 O\n0.263204 0.022518 0.228140 O\n0.263204 0.977482 0.771860 O\n0.736796 0.977482 0.228140 O\n0.736796 0.022518 0.771860 O\n0.229905 0.269224 0.022642 O\n0.770095 0.269224 0.977358 O\n0.229905 0.730776 0.977358 O\n0.770095 0.730776 0.022642 O\n0.478486 0.276496 0.232485 O\n0.521514 0.723504 0.232485 O\n0.521514 0.276496 0.767515 O\n0.478486 0.723504 0.767515 O\n0.236796 0.477482 0.271860 O\n0.236796 0.522518 0.728140 O\n0.763204 0.522518 0.271860 O\n0.763204 0.477482 0.728140 O\n0.270095 0.230776 0.477358 O\n0.729905 0.230776 0.522642 O\n0.270095 0.769224 0.522642 O\n0.729905 0.769224 0.477358 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ba",
"Eu",
"W",
"O"
],
"chemical_system": "Ba-Eu-K-O-W",
"density": 6.501293437726804,
"density_atomic": 0.06437035498102942,
"volume": 621.4040611052774,
"volume_molar": 9.355456812029054,
"formula_full": "K4 Ba4 Eu4 W4 O24",
"formula_reduced": "KBaEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -333.04850859,
"energy_per_atom": -8.32621271475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.80850859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.242000Z",
"spacegroup": 48
},
{
"id": "mp-1184232",
"created_at": "2022-09-04T14:43:20.407642Z",
"structure_string": "Ga3 As1\n1.0\n4.309860 0.000000 0.000000\n0.000000 4.309860 0.000000\n0.000000 0.000000 4.309860\nGa As\n3 1\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"As"
],
"chemical_system": "As-Ga",
"density": 5.892729052660709,
"density_atomic": 0.049965530472219404,
"volume": 80.05518929142524,
"volume_molar": 12.052590462035184,
"formula_full": "Ga3 As1",
"formula_reduced": "Ga3As",
"formula_anonymous": "AB3",
"energy": -13.4863688,
"energy_per_atom": -3.3715922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.4863688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.375000Z",
"spacegroup": 221
},
{
"id": "mp-1201314",
"created_at": "2022-09-04T14:43:20.410505Z",
"structure_string": "Li16 Be12 P14 O58\n1.0\n5.843618 -10.121443 0.000000\n5.843618 10.121443 0.000000\n0.000000 0.000000 9.350234\nLi Be P O\n16 12 14 58\ndirect\n0.000000 0.000000 0.552274 Li\n0.000000 0.000000 0.052274 Li\n0.666667 0.333333 0.381212 Li\n0.333333 0.666667 0.881212 Li\n0.455567 0.554375 0.456700 Li\n0.098808 0.544433 0.456700 Li\n0.445625 0.901192 0.456700 Li\n0.901192 0.445625 0.956700 Li\n0.554375 0.455567 0.956700 Li\n0.544433 0.098808 0.956700 Li\n0.651605 0.824589 0.258824 Li\n0.172984 0.348395 0.258824 Li\n0.175411 0.827016 0.258824 Li\n0.827016 0.175411 0.758824 Li\n0.824589 0.651605 0.758824 Li\n0.348395 0.172984 0.758824 Li\n0.001073 0.746280 0.007597 Be\n0.745207 0.998927 0.007597 Be\n0.253720 0.254793 0.007597 Be\n0.254793 0.253720 0.507597 Be\n0.746280 0.001073 0.507597 Be\n0.998927 0.745207 0.507597 Be\n0.671455 0.582292 0.256110 Be\n0.910837 0.328545 0.256110 Be\n0.417708 0.089163 0.256110 Be\n0.089163 0.417708 0.756110 Be\n0.582292 0.671455 0.756110 Be\n0.328545 0.910837 0.756110 Be\n0.914817 0.578087 0.255834 P\n0.663270 0.085183 0.255834 P\n0.421913 0.336730 0.255834 P\n0.336730 0.421913 0.755834 P\n0.578087 0.914817 0.755834 P\n0.085183 0.663270 0.755834 P\n0.250916 0.999795 0.007228 P\n0.748878 0.749084 0.007228 P\n0.000205 0.251122 0.007228 P\n0.251122 0.000205 0.507228 P\n0.999795 0.250916 0.507228 P\n0.749084 0.748878 0.507228 P\n0.333333 0.666667 0.262905 P\n0.666667 0.333333 0.762905 P\n0.948802 0.606404 0.094426 O\n0.657603 0.051198 0.094426 O\n0.393596 0.342397 0.094426 O\n0.342397 0.393596 0.594426 O\n0.606404 0.948802 0.594426 O\n0.051198 0.657603 0.594426 O\n0.955109 0.478202 0.310314 O\n0.523093 0.044891 0.310314 O\n0.521798 0.476907 0.310314 O\n0.476907 0.521798 0.810314 O\n0.478202 0.955109 0.810314 O\n0.044891 0.523093 0.810314 O\n0.004888 0.714399 0.838491 O\n0.709510 0.995112 0.838491 O\n0.285601 0.290490 0.838491 O\n0.290490 0.285601 0.338491 O\n0.714399 0.004888 0.338491 O\n0.995112 0.709510 0.338491 O\n0.764154 0.516173 0.281789 O\n0.752019 0.235846 0.281789 O\n0.483827 0.247981 0.281789 O\n0.247981 0.483827 0.781789 O\n0.516173 0.764154 0.781789 O\n0.235846 0.752019 0.781789 O\n0.147096 0.861800 0.064370 O\n0.714704 0.852904 0.064370 O\n0.138200 0.285296 0.064370 O\n0.285296 0.138200 0.564370 O\n0.861800 0.147096 0.564370 O\n0.852904 0.714704 0.564370 O\n0.666840 0.616994 0.087061 O\n0.950153 0.333160 0.087061 O\n0.383006 0.049847 0.087061 O\n0.049847 0.383006 0.587061 O\n0.616994 0.666840 0.587061 O\n0.333160 0.950153 0.587061 O\n0.899948 0.805286 0.028793 O\n0.905339 0.100052 0.028793 O\n0.194714 0.094661 0.028793 O\n0.094661 0.194714 0.528793 O\n0.805286 0.899948 0.528793 O\n0.100052 0.905339 0.528793 O\n0.724297 0.719438 0.345489 O\n0.995141 0.275703 0.345489 O\n0.280562 0.004859 0.345489 O\n0.004859 0.280562 0.845489 O\n0.719438 0.724297 0.845489 O\n0.275703 0.995141 0.845489 O\n0.274741 0.749653 0.323675 O\n0.474912 0.725259 0.323675 O\n0.250347 0.525088 0.323675 O\n0.525088 0.250347 0.823675 O\n0.749653 0.274741 0.823675 O\n0.725259 0.474912 0.823675 O\n0.333333 0.666667 0.097975 O\n0.666667 0.333333 0.597975 O\n0.000000 0.000000 0.280674 O\n0.000000 0.000000 0.780674 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"Be",
"P",
"O"
],
"chemical_system": "Be-Li-O-P",
"density": 2.37328181647583,
"density_atomic": 0.09041141635099735,
"volume": 1106.055009820636,
"volume_molar": 6.660818957443054,
"formula_full": "Li16 Be12 P14 O58",
"formula_reduced": "Li8Be6P7O29",
"formula_anonymous": "A6B7C8D29",
"energy": -713.31742669,
"energy_per_atom": -7.1331742669,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -673.47142669,
"band_gap": 0.1894,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.2034789,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.131000Z",
"spacegroup": 159
},
{
"id": "mp-556372",
"created_at": "2022-09-04T14:43:20.421775Z",
"structure_string": "Ca3 S3 O12\n1.0\n3.525397 -6.106166 0.000000\n3.525397 6.106166 0.000000\n0.000000 0.000000 6.358059\nCa S O\n3 3 12\ndirect\n0.500000 0.500000 0.166667 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.833333 Ca\n0.500000 0.000000 0.000000 S\n0.500000 0.500000 0.666667 S\n0.000000 0.500000 0.333333 S\n0.135510 0.688795 0.474043 O\n0.311205 0.446715 0.807376 O\n0.688795 0.553285 0.807376 O\n0.446715 0.135510 0.140709 O\n0.553285 0.864490 0.140709 O\n0.864490 0.311205 0.474043 O\n0.553285 0.688795 0.525957 O\n0.688795 0.135510 0.859291 O\n0.864490 0.553285 0.192624 O\n0.135510 0.446715 0.192624 O\n0.311205 0.864490 0.859291 O\n0.446715 0.311205 0.525957 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"S",
"O"
],
"chemical_system": "Ca-O-S",
"density": 2.4775750898159377,
"density_atomic": 0.06575689811634748,
"volume": 273.735539777919,
"volume_molar": 9.158188619762262,
"formula_full": "Ca3 S3 O12",
"formula_reduced": "CaSO4",
"formula_anonymous": "ABC4",
"energy": -125.79327991,
"energy_per_atom": -6.988515550555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.54927991,
"band_gap": 5.674,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.555000Z",
"spacegroup": 181
},
{
"id": "mp-697556",
"created_at": "2022-09-04T14:43:20.435845Z",
"structure_string": "Cr2 Cd1 H14 N4 O8\n1.0\n3.081168 6.320426 0.000000\n-3.081168 6.320426 0.000000\n0.000000 2.538227 7.238458\nCr Cd H N O\n2 1 14 4 8\ndirect\n0.659030 0.659030 0.779584 Cr\n0.340970 0.340970 0.220416 Cr\n0.000000 0.000000 0.000000 Cd\n0.924185 0.924185 0.693416 H\n0.075815 0.075815 0.306585 H\n0.911052 0.179664 0.641298 H\n0.179664 0.911052 0.641298 H\n0.088948 0.820336 0.358702 H\n0.820336 0.088948 0.358702 H\n0.400621 0.400621 0.771476 H\n0.599379 0.599379 0.228524 H\n0.353344 0.353344 0.591398 H\n0.646656 0.646656 0.408602 H\n0.144586 0.413170 0.790717 H\n0.413170 0.144586 0.790717 H\n0.855414 0.586830 0.209283 H\n0.586830 0.855414 0.209283 H\n0.002710 0.002710 0.706892 N\n0.997290 0.997290 0.293108 N\n0.328582 0.328582 0.735410 N\n0.671418 0.671418 0.264590 N\n0.864390 0.419147 0.911710 O\n0.419147 0.864390 0.911710 O\n0.135610 0.580853 0.088290 O\n0.580853 0.135610 0.088290 O\n0.568649 0.568649 0.661785 O\n0.431351 0.431351 0.338215 O\n0.788369 0.788369 0.632747 O\n0.211631 0.211631 0.367253 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Cr",
"Cd",
"H",
"N",
"O"
],
"chemical_system": "Cd-Cr-H-N-O",
"density": 2.441596776249434,
"density_atomic": 0.10286324332411032,
"volume": 281.9277232842476,
"volume_molar": 5.8545118405657535,
"formula_full": "Cr2 Cd1 H14 N4 O8",
"formula_reduced": "Cr2CdH14(NO2)4",
"formula_anonymous": "AB2C4D8E14",
"energy": -169.61263394,
"energy_per_atom": -5.848711515172414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.67463394,
"band_gap": 2.8217,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.665000Z",
"spacegroup": 12
},
{
"id": "mp-1204558",
"created_at": "2022-09-04T14:43:20.443489Z",
"structure_string": "Bi4 Ru20 C72 O72\n1.0\n11.664139 -0.002798 0.068432\n2.811609 15.885379 4.796122\n0.013332 0.011850 18.005778\nBi Ru C O\n4 20 72 72\ndirect\n0.612931 0.787266 0.243197 Bi\n0.387069 0.212734 0.756803 Bi\n0.997111 0.765600 0.752517 Bi\n0.002889 0.234400 0.247483 Bi\n0.756871 0.886612 0.143626 Ru\n0.243129 0.113388 0.856374 Ru\n0.832829 0.699292 0.219279 Ru\n0.167171 0.300708 0.780721 Ru\n0.501420 0.819444 0.371147 Ru\n0.498580 0.180556 0.628853 Ru\n0.375616 0.797906 0.228344 Ru\n0.624384 0.202094 0.771656 Ru\n0.396164 0.668623 0.378667 Ru\n0.603836 0.331377 0.621333 Ru\n0.807702 0.873305 0.656844 Ru\n0.192298 0.126695 0.343156 Ru\n0.819882 0.683421 0.717910 Ru\n0.180118 0.316579 0.282090 Ru\n0.092537 0.787981 0.884137 Ru\n0.907463 0.212019 0.115863 Ru\n0.228619 0.781436 0.736339 Ru\n0.771381 0.218564 0.263661 Ru\n0.280329 0.645904 0.884817 Ru\n0.719671 0.354096 0.115183 Ru\n0.652563 0.991403 0.122641 C\n0.347437 0.008597 0.877359 C\n0.896351 0.904314 0.086679 C\n0.103649 0.095686 0.913321 C\n0.684725 0.859138 0.058697 C\n0.315275 0.140862 0.941303 C\n0.819715 0.909390 0.233960 C\n0.180285 0.090610 0.766040 C\n0.849817 0.584142 0.279151 C\n0.150183 0.415858 0.720849 C\n0.978497 0.706002 0.168082 C\n0.021503 0.293998 0.831918 C\n0.889532 0.725305 0.309818 C\n0.110468 0.274695 0.690182 C\n0.755845 0.670496 0.136781 C\n0.244155 0.329504 0.863219 C\n0.397890 0.843650 0.447957 C\n0.602110 0.156350 0.552043 C\n0.554871 0.924306 0.345621 C\n0.445129 0.075694 0.654379 C\n0.623918 0.753334 0.438357 C\n0.376082 0.246666 0.561643 C\n0.212491 0.814759 0.244351 C\n0.787509 0.185241 0.755649 C\n0.368577 0.894444 0.140804 C\n0.631423 0.105556 0.859196 C\n0.378638 0.718555 0.173697 C\n0.621362 0.281445 0.826303 C\n0.259639 0.731275 0.411965 C\n0.740361 0.268725 0.588035 C\n0.524379 0.611053 0.333767 C\n0.475621 0.388947 0.666233 C\n0.304060 0.592960 0.357560 C\n0.695940 0.407040 0.642440 C\n0.454758 0.614530 0.483422 C\n0.545242 0.385470 0.516578 C\n0.858989 0.977567 0.646252 C\n0.141011 0.022433 0.353748 C\n0.663437 0.897534 0.595647 C\n0.336563 0.102466 0.404353 C\n0.728951 0.884167 0.750227 C\n0.271049 0.115833 0.249773 C\n0.897576 0.859753 0.568113 C\n0.102424 0.140247 0.431887 C\n0.863166 0.564932 0.764881 C\n0.136834 0.435068 0.235119 C\n0.669455 0.692385 0.669211 C\n0.330545 0.307615 0.330789 C\n0.905463 0.672317 0.626723 C\n0.094537 0.327683 0.373277 C\n0.753102 0.694676 0.814923 C\n0.246898 0.305324 0.185077 C\n0.185656 0.813349 0.958766 C\n0.814344 0.186651 0.041234 C\n0.986641 0.891221 0.864728 C\n0.013359 0.108779 0.135272 C\n0.005743 0.716371 0.950595 C\n0.994257 0.283629 0.049405 C\n0.384274 0.796720 0.751557 C\n0.615726 0.203280 0.248443 C\n0.186522 0.880935 0.651900 C\n0.813478 0.119065 0.348100 C\n0.258290 0.707916 0.675377 C\n0.741710 0.292084 0.324623 C\n0.384713 0.709263 0.918418 C\n0.615287 0.290737 0.081582 C\n0.165928 0.589861 0.853254 C\n0.834072 0.410139 0.146746 C\n0.275010 0.575706 0.988954 C\n0.724990 0.424294 0.011046 C\n0.405718 0.583391 0.844088 C\n0.594282 0.416609 0.155912 C\n0.590495 0.055474 0.110792 O\n0.409505 0.944526 0.889208 O\n0.979186 0.915443 0.052329 O\n0.020814 0.084557 0.947671 O\n0.641664 0.845836 0.006987 O\n0.358336 0.154164 0.993013 O\n0.854573 0.927552 0.285670 O\n0.145427 0.072448 0.714330 O\n0.865230 0.513786 0.314445 O\n0.134770 0.486214 0.685555 O\n0.067377 0.708183 0.139439 O\n0.932623 0.291817 0.860561 O\n0.923828 0.735244 0.365961 O\n0.076172 0.264756 0.634039 O\n0.710915 0.648043 0.091418 O\n0.289085 0.351957 0.908582 O\n0.344406 0.860986 0.497591 O\n0.655594 0.139014 0.502409 O\n0.586122 0.988981 0.331383 O\n0.413878 0.011019 0.668617 O\n0.699961 0.714207 0.482337 O\n0.300039 0.285793 0.517663 O\n0.111265 0.825933 0.245374 O\n0.888735 0.174067 0.754626 O\n0.360388 0.953099 0.086689 O\n0.639612 0.046901 0.913311 O\n0.379189 0.669224 0.139658 O\n0.620811 0.330776 0.860342 O\n0.175061 0.759967 0.435608 O\n0.824939 0.240033 0.564392 O\n0.593168 0.566808 0.310466 O\n0.406832 0.433192 0.689534 O\n0.249214 0.545819 0.346001 O\n0.750786 0.454181 0.653999 O\n0.492153 0.580025 0.546031 O\n0.507847 0.419975 0.453969 O\n0.887656 0.041740 0.639616 O\n0.112344 0.958260 0.360384 O\n0.578974 0.914194 0.556917 O\n0.421026 0.085806 0.443083 O\n0.682025 0.895991 0.803802 O\n0.317975 0.104009 0.196198 O\n0.949456 0.856890 0.513833 O\n0.050544 0.143110 0.486167 O\n0.885697 0.492784 0.791619 O\n0.114303 0.507216 0.208381 O\n0.578747 0.695057 0.642114 O\n0.421253 0.304943 0.357886 O\n0.957631 0.661797 0.574655 O\n0.042369 0.338203 0.425345 O\n0.714992 0.696865 0.873767 O\n0.285008 0.303135 0.126233 O\n0.230152 0.833622 0.006384 O\n0.769848 0.166378 0.993616 O\n0.924212 0.955509 0.854739 O\n0.075788 0.044491 0.145261 O\n0.952044 0.672343 0.993501 O\n0.047956 0.327657 0.006499 O\n0.480406 0.807135 0.752718 O\n0.519594 0.192865 0.247282 O\n0.164301 0.941140 0.599560 O\n0.835699 0.058860 0.400440 O\n0.277535 0.663060 0.636443 O\n0.722465 0.336940 0.363557 O\n0.453463 0.738717 0.942531 O\n0.546537 0.261283 0.057469 O\n0.106178 0.545730 0.841435 O\n0.893822 0.454270 0.158565 O\n0.271846 0.529938 0.050553 O\n0.728154 0.470062 0.949447 O\n0.481676 0.545066 0.820179 O\n0.518324 0.454934 0.179821 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Bi",
"Ru",
"C",
"O"
],
"chemical_system": "Bi-C-O-Ru",
"density": 2.426309989264328,
"density_atomic": 0.05036358044567134,
"volume": 3335.74377582679,
"volume_molar": 11.957332474596914,
"formula_full": "Bi4 Ru20 C72 O72",
"formula_reduced": "BiRu5(CO)18",
"formula_anonymous": "AB5C18D18",
"energy": -1373.4697982700002,
"energy_per_atom": -8.175415465892858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1324.00579827,
"band_gap": 0.4697,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.650000Z",
"spacegroup": 2
},
{
"id": "mp-1222739",
"created_at": "2022-09-04T14:43:20.450618Z",
"structure_string": "Li4 Mg2 Br8\n1.0\n-3.972656 3.982710 5.316621\n3.972656 -3.982710 5.316621\n3.972656 3.982710 -5.316621\nLi Mg Br\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.268072 0.253815 0.014257 Br\n0.739558 0.253815 0.485743 Br\n0.753856 0.261856 0.008000 Br\n0.753856 0.745856 0.492000 Br\n0.731928 0.746185 0.985743 Br\n0.260442 0.746185 0.514257 Br\n0.246144 0.738144 0.992000 Br\n0.246144 0.254144 0.508000 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Br"
],
"chemical_system": "Br-Li-Mg",
"density": 3.5315692951417437,
"density_atomic": 0.041607603023091015,
"volume": 336.4769653332446,
"volume_molar": 14.473654626674566,
"formula_full": "Li4 Mg2 Br8",
"formula_reduced": "Li2MgBr4",
"formula_anonymous": "AB2C4",
"energy": -48.8362645,
"energy_per_atom": -3.488304607142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.5642645,
"band_gap": 3.6846,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13Z",
"spacegroup": 74
},
{
"id": "mp-1105170",
"created_at": "2022-09-04T14:43:20.452273Z",
"structure_string": "Sn6 Br12\n1.0\n6.313418 -10.935160 0.000000\n6.313418 10.935160 0.000000\n0.000000 0.000000 4.383655\nSn Br\n6 12\ndirect\n0.584597 0.693169 0.750000 Sn\n0.108572 0.415403 0.750000 Sn\n0.306831 0.891428 0.750000 Sn\n0.415403 0.306831 0.250000 Sn\n0.891428 0.584597 0.250000 Sn\n0.693169 0.108572 0.250000 Sn\n0.754296 0.764547 0.250000 Br\n0.010251 0.245704 0.250000 Br\n0.235453 0.989749 0.250000 Br\n0.245704 0.235453 0.750000 Br\n0.989749 0.754296 0.750000 Br\n0.764547 0.010251 0.750000 Br\n0.614869 0.482695 0.750000 Br\n0.867826 0.385131 0.750000 Br\n0.517305 0.132174 0.750000 Br\n0.385131 0.517305 0.250000 Br\n0.132174 0.614869 0.250000 Br\n0.482695 0.867826 0.250000 Br\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Sn",
"Br"
],
"chemical_system": "Br-Sn",
"density": 4.584559007304661,
"density_atomic": 0.029738321768132295,
"volume": 605.2796166624598,
"volume_molar": 20.250439170556522,
"formula_full": "Sn6 Br12",
"formula_reduced": "SnBr2",
"formula_anonymous": "AB2",
"energy": -63.98908116,
"energy_per_atom": -3.554948953333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.58108116,
"band_gap": 2.4179000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.819000Z",
"spacegroup": 176
},
{
"id": "mp-1223621",
"created_at": "2022-09-04T14:43:20.452879Z",
"structure_string": "K1 Al1 Si3 Ni3 H2 O12\n1.0\n-5.330736 0.000000 0.000000\n2.662265 4.624728 0.000000\n-0.877085 -1.545444 -10.382445\nK Al Si Ni H O\n1 1 3 3 2 12\ndirect\n0.999808 0.008088 0.024338 K\n0.666182 0.409867 0.231196 Al\n0.333847 0.742179 0.225963 Si\n0.332194 0.588248 0.765243 Si\n0.665873 0.253012 0.765157 Si\n0.336833 0.165077 0.496149 Ni\n0.663749 0.827371 0.495957 Ni\n0.999248 0.503256 0.496034 Ni\n0.000156 0.107729 0.310689 H\n0.005562 0.899275 0.693432 H\n0.999406 0.136259 0.404398 O\n0.003311 0.869563 0.599720 O\n0.664175 0.464437 0.400351 O\n0.334589 0.795362 0.386670 O\n0.330927 0.538820 0.609818 O\n0.665887 0.199270 0.609758 O\n0.570675 0.639898 0.170637 O\n0.417025 0.043988 0.170769 O\n0.473823 0.414673 0.822973 O\n0.525014 0.940617 0.824966 O\n0.012762 0.487025 0.171384 O\n0.998957 0.465985 0.824400 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
"K",
"Al",
"Si",
"Ni",
"H",
"O"
],
"chemical_system": "Al-H-K-Ni-O-Si",
"density": 3.3762486340773727,
"density_atomic": 0.08595075017534085,
"volume": 255.96053501708437,
"volume_molar": 7.006501685808141,
"formula_full": "K1 Al1 Si3 Ni3 H2 O12",
"formula_reduced": "KAlSi3Ni3(HO6)2",
"formula_anonymous": "ABC2D3E3F12",
"energy": -158.25982044999998,
"energy_per_atom": -7.193628202272726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.39282045,
"band_gap": 3.2453,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0060634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.190000Z",
"spacegroup": 1
},
{
"id": "mp-1102662",
"created_at": "2022-09-04T14:43:20.481943Z",
"structure_string": "Ca4 Mg4 Pd4\n1.0\n4.334415 0.000000 0.000000\n0.000000 7.395338 0.000000\n0.000000 0.000000 8.553249\nCa Mg Pd\n4 4 4\ndirect\n0.250000 0.029731 0.324517 Ca\n0.250000 0.529731 0.175483 Ca\n0.750000 0.970269 0.675483 Ca\n0.750000 0.470269 0.824517 Ca\n0.250000 0.140498 0.937835 Mg\n0.250000 0.640498 0.562165 Mg\n0.750000 0.859502 0.062165 Mg\n0.750000 0.359502 0.437835 Mg\n0.250000 0.271389 0.625519 Pd\n0.250000 0.771389 0.874481 Pd\n0.750000 0.728611 0.374481 Pd\n0.750000 0.228611 0.125519 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Pd"
],
"chemical_system": "Ca-Mg-Pd",
"density": 4.137947242882209,
"density_atomic": 0.04376849486724851,
"volume": 274.1698117880556,
"volume_molar": 13.759076656086483,
"formula_full": "Ca4 Mg4 Pd4",
"formula_reduced": "CaMgPd",
"formula_anonymous": "ABC",
"energy": -42.59072297,
"energy_per_atom": -3.549226914166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.59072297,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.824000Z",
"spacegroup": 62
},
{
"id": "mp-1225517",
"created_at": "2022-09-04T14:43:39.648371Z",
"structure_string": "Dy1 Si1 Ag1\n1.0\n0.000000 0.000000 -3.616803\n-4.425104 -0.000327 0.000000\n-2.212269 3.833546 0.000000\nDy Si Ag\n1 1 1\ndirect\n0.000000 0.000025 0.999964 Dy\n0.500000 0.666595 0.666850 Si\n0.500000 0.333280 0.333287 Ag\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Ag"
],
"chemical_system": "Ag-Dy-Si",
"density": 8.077157096726896,
"density_atomic": 0.04889379189529083,
"volume": 61.3574828973112,
"volume_molar": 12.316779956230024,
"formula_full": "Dy1 Si1 Ag1",
"formula_reduced": "DySiAg",
"formula_anonymous": "ABC",
"energy": -14.28986513,
"energy_per_atom": -4.763288376666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.36086513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.987000Z",
"spacegroup": 187
}
]
}