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_magnetic&page=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=3",
"results": [
{
"id": "mp-1223127",
"created_at": "2022-09-04T14:45:27.595096Z",
"structure_string": "La8 Ti8 Co4 O32\n1.0\n-3.718987 3.718943 0.000020\n-3.718982 -3.718938 0.000044\n-3.719219 -0.000088 25.547093\nLa Ti Co O\n8 8 4 32\ndirect\n0.903612 0.403609 0.692785 La\n0.653626 0.153629 0.192751 La\n0.403605 0.903610 0.692784 La\n0.153624 0.653622 0.192751 La\n0.346371 0.346375 0.807250 La\n0.096387 0.096388 0.307217 La\n0.846375 0.846373 0.807250 La\n0.596386 0.596389 0.307217 La\n0.802033 0.302030 0.895949 Ti\n0.552031 0.052028 0.395933 Ti\n0.302032 0.802016 0.895950 Ti\n0.052030 0.552038 0.395931 Ti\n0.447957 0.447958 0.604071 Ti\n0.197972 0.197983 0.104048 Ti\n0.947958 0.947957 0.604064 Ti\n0.697975 0.697974 0.104052 Ti\n0.500058 0.000019 0.000000 Co\n0.250208 0.749887 0.500000 Co\n0.750035 0.250235 0.499996 Co\n0.999911 0.499973 0.000001 Co\n0.766557 0.266565 0.966883 O\n0.516525 0.016581 0.466847 O\n0.266558 0.766535 0.966862 O\n0.016537 0.516573 0.466868 O\n0.483385 0.483402 0.533112 O\n0.233429 0.233457 0.033133 O\n0.983341 0.983340 0.533170 O\n0.733472 0.733443 0.033124 O\n0.856772 0.356771 0.786467 O\n0.606791 0.106788 0.286434 O\n0.356773 0.856775 0.786467 O\n0.106783 0.606789 0.286435 O\n0.393209 0.393211 0.713565 O\n0.143224 0.143226 0.213535 O\n0.893208 0.893213 0.713567 O\n0.643227 0.643226 0.213533 O\n0.687813 0.187853 0.624343 O\n0.437842 0.937838 0.124314 O\n0.187852 0.687807 0.624344 O\n0.937836 0.437840 0.124316 O\n0.562169 0.062168 0.875684 O\n0.312184 0.812167 0.375657 O\n0.062149 0.562154 0.875681 O\n0.812189 0.312191 0.375658 O\n0.562956 0.562943 0.874083 O\n0.312955 0.312974 0.374057 O\n0.062945 0.062963 0.874082 O\n0.812975 0.812960 0.374058 O\n0.687010 0.687007 0.625944 O\n0.437049 0.437051 0.125915 O\n0.187056 0.187051 0.625944 O\n0.937043 0.937044 0.125916 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"La",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-La-O-Ti",
"density": 5.268045354547804,
"density_atomic": 0.07358491705220688,
"volume": 706.6665572661738,
"volume_molar": 8.183933612002884,
"formula_full": "La8 Ti8 Co4 O32",
"formula_reduced": "La2Ti2CoO8",
"formula_anonymous": "AB2C2D8",
"energy": -462.56632002,
"energy_per_atom": -8.89550615423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.03032002,
"band_gap": 2.2232,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0047647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.709000Z",
"spacegroup": 115
},
{
"id": "mp-1026872",
"created_at": "2022-09-04T14:45:27.604125Z",
"structure_string": "Mg14 Cu1 Mo1\n1.0\n6.250633 0.000000 0.000000\n-3.125316 5.413206 0.000000\n-0.000000 0.000000 9.794687\nMg Cu Mo\n14 1 1\ndirect\n0.165640 0.832819 0.125000 Mg\n0.169736 0.834868 0.625000 Mg\n0.667181 0.334360 0.125000 Mg\n0.665132 0.330264 0.625000 Mg\n0.667181 0.832819 0.125000 Mg\n0.665132 0.834868 0.625000 Mg\n0.325443 0.174557 0.376011 Mg\n0.325443 0.174557 0.873989 Mg\n0.325443 0.650886 0.376011 Mg\n0.325443 0.650886 0.873989 Mg\n0.849114 0.174557 0.376011 Mg\n0.849114 0.174557 0.873989 Mg\n0.833333 0.666667 0.376182 Mg\n0.833333 0.666667 0.873818 Mg\n0.166667 0.333333 0.125000 Cu\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"Mo"
],
"chemical_system": "Cu-Mg-Mo",
"density": 2.5040211753996693,
"density_atomic": 0.04827817731689428,
"volume": 331.41267730505274,
"volume_molar": 12.473836202371782,
"formula_full": "Mg14 Cu1 Mo1",
"formula_reduced": "Mg14CuMo",
"formula_anonymous": "ABC14",
"energy": -35.56807899,
"energy_per_atom": -2.223004936875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.56807899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.12794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.513000Z",
"spacegroup": 187
},
{
"id": "mp-1022472",
"created_at": "2022-09-04T14:45:27.674775Z",
"structure_string": "Mg12 Zr2 Cr2\n1.0\n4.956543 0.000000 0.000000\n0.000000 6.266401 0.000000\n0.000000 0.000000 11.082040\nMg Zr Cr\n12 2 2\ndirect\n0.000000 0.257788 0.079725 Mg\n0.000000 0.742212 0.079725 Mg\n0.000000 0.000000 0.335560 Mg\n0.500000 0.745478 0.418669 Mg\n0.500000 0.254522 0.418669 Mg\n0.500000 0.000000 0.167750 Mg\n0.000000 0.757788 0.579725 Mg\n0.000000 0.242212 0.579725 Mg\n0.000000 0.500000 0.835560 Mg\n0.500000 0.245478 0.918669 Mg\n0.500000 0.754522 0.918669 Mg\n0.500000 0.500000 0.667750 Mg\n0.000000 0.500000 0.319785 Zr\n0.000000 0.000000 0.819785 Zr\n0.500000 0.500000 0.180117 Cr\n0.500000 0.000000 0.680117 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Cr"
],
"chemical_system": "Cr-Mg-Zr",
"density": 2.7889160565311233,
"density_atomic": 0.04648396957083528,
"volume": 344.2046827695764,
"volume_molar": 12.955306561809598,
"formula_full": "Mg12 Zr2 Cr2",
"formula_reduced": "Mg6ZrCr",
"formula_anonymous": "ABC6",
"energy": -52.88639855,
"energy_per_atom": -3.305399909375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.88639855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6432997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.147000Z",
"spacegroup": 38
},
{
"id": "mp-10652",
"created_at": "2022-09-04T14:45:27.402004Z",
"structure_string": "Sm1 Te1\n1.0\n3.845178 0.000000 0.000000\n0.000000 3.845178 0.000000\n0.000000 0.000000 3.845178\nSm Te\n1 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sm",
"Te"
],
"chemical_system": "Sm-Te",
"density": 8.11861700179281,
"density_atomic": 0.03517876987927854,
"volume": 56.85247115983059,
"volume_molar": 17.118679193917014,
"formula_full": "Sm1 Te1",
"formula_reduced": "SmTe",
"formula_anonymous": "AB",
"energy": -10.83514674,
"energy_per_atom": -5.41757337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.41314674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5781336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.300000Z",
"spacegroup": 221
},
{
"id": "mp-27273",
"created_at": "2022-09-04T14:45:27.580987Z",
"structure_string": "Ti18 O34\n1.0\n5.576856 0.000000 0.000000\n-2.299309 6.821254 0.000000\n-0.161325 -1.924186 14.775359\nTi O\n18 34\ndirect\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.303120 0.810476 0.540367 Ti\n0.696880 0.189524 0.459633 Ti\n0.303050 0.312641 0.542731 Ti\n0.696950 0.687359 0.457269 Ti\n0.749773 0.599787 0.659362 Ti\n0.250227 0.400213 0.340638 Ti\n0.749492 0.095951 0.659913 Ti\n0.250508 0.904049 0.340087 Ti\n0.172719 0.407821 0.774122 Ti\n0.827281 0.592179 0.225878 Ti\n0.168890 0.907070 0.773325 Ti\n0.831110 0.092930 0.226675 Ti\n0.584607 0.205113 0.886954 Ti\n0.415393 0.794887 0.113046 Ti\n0.591280 0.707276 0.886825 Ti\n0.408720 0.292724 0.113175 Ti\n0.703353 0.959236 0.520816 O\n0.296647 0.040764 0.479184 O\n0.956793 0.678696 0.542463 O\n0.043207 0.321304 0.457537 O\n0.457581 0.604622 0.570594 O\n0.542419 0.395378 0.429406 O\n0.647587 0.314604 0.595210 O\n0.352413 0.685396 0.404790 O\n0.105618 0.261095 0.640482 O\n0.894382 0.738905 0.359518 O\n0.386731 0.948675 0.657913 O\n0.613269 0.051325 0.342087 O\n0.859938 0.886735 0.691327 O\n0.140062 0.113265 0.308673 O\n0.520908 0.559245 0.755134 O\n0.479092 0.440755 0.244866 O\n0.045013 0.614347 0.727506 O\n0.954987 0.385653 0.272494 O\n0.641259 0.832638 0.009998 O\n0.358741 0.167362 0.990002 O\n0.125718 0.787402 0.037328 O\n0.874282 0.212598 0.962672 O\n0.291391 0.511199 0.079731 O\n0.708609 0.488801 0.920269 O\n0.773840 0.465676 0.106587 O\n0.226160 0.534324 0.893413 O\n0.059888 0.133805 0.127177 O\n0.940112 0.866195 0.872823 O\n0.542104 0.086913 0.154975 O\n0.457896 0.913087 0.845025 O\n0.713933 0.811664 0.194646 O\n0.286067 0.188336 0.805354 O\n0.193232 0.761151 0.224395 O\n0.806768 0.238849 0.775605 O\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.152548396377315,
"density_atomic": 0.09251489273549747,
"volume": 562.0716671927554,
"volume_molar": 6.509374417389707,
"formula_full": "Ti18 O34",
"formula_reduced": "Ti9O17",
"formula_anonymous": "A9B17",
"energy": -489.67293995000006,
"energy_per_atom": -9.41678730673077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.31493995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0250849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.684000Z",
"spacegroup": 2
},
{
"id": "mp-1020638",
"created_at": "2022-09-04T14:45:29.754978Z",
"structure_string": "Na8 P1 O3\n1.0\n5.936011 0.000000 0.000000\n0.000000 5.936011 0.000000\n0.000000 0.000000 5.936011\nNa P O\n8 1 3\ndirect\n0.263654 0.263654 0.263654 Na\n0.736346 0.736346 0.263654 Na\n0.736346 0.263654 0.736346 Na\n0.263654 0.736346 0.736346 Na\n0.263654 0.263654 0.736346 Na\n0.736346 0.736346 0.736346 Na\n0.736346 0.263654 0.263654 Na\n0.263654 0.736346 0.263654 Na\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 2.0870808091221056,
"density_atomic": 0.057371625502560135,
"volume": 209.16262864932276,
"volume_molar": 10.496723262148585,
"formula_full": "Na8 P1 O3",
"formula_reduced": "Na8PO3",
"formula_anonymous": "AB3C8",
"energy": -42.77514074,
"energy_per_atom": -3.5645950616666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.71414074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0100243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.027000Z",
"spacegroup": 221
},
{
"id": "mp-22590",
"created_at": "2022-09-04T14:45:27.475982Z",
"structure_string": "La4 Fe4 O12\n1.0\n5.600805 0.000000 0.000000\n0.000000 5.661924 0.000000\n0.000000 0.000000 7.944671\nLa Fe O\n4 4 12\ndirect\n0.009381 0.961741 0.750000 La\n0.509381 0.538259 0.250000 La\n0.490619 0.461741 0.750000 La\n0.990619 0.038259 0.250000 La\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.712594 0.287975 0.453725 O\n0.212594 0.212025 0.546275 O\n0.787406 0.787975 0.046275 O\n0.287406 0.712025 0.953725 O\n0.287406 0.712025 0.546275 O\n0.787406 0.787975 0.453725 O\n0.212594 0.212025 0.953725 O\n0.712594 0.287975 0.046275 O\n0.086120 0.478265 0.250000 O\n0.586120 0.021735 0.750000 O\n0.413880 0.978265 0.250000 O\n0.913880 0.521735 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Fe",
"O"
],
"chemical_system": "Fe-La-O",
"density": 6.399934700878753,
"density_atomic": 0.0793852086539123,
"volume": 251.93610168856503,
"volume_molar": 7.585973334471062,
"formula_full": "La4 Fe4 O12",
"formula_reduced": "LaFeO3",
"formula_anonymous": "ABC3",
"energy": -169.50272095999998,
"energy_per_atom": -8.475136048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.23472096,
"band_gap": 1.2086999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.229000Z",
"spacegroup": 62
},
{
"id": "mp-1037899",
"created_at": "2022-09-04T14:45:27.575512Z",
"structure_string": "Ca1 Mg30 Nb1 O32\n1.0\n8.589910 -0.000000 0.000000\n-0.000000 8.597767 0.000000\n0.000000 0.000000 8.597767\nCa Mg Nb O\n1 30 1 32\ndirect\n-0.000000 -0.000000 0.000000 Ca\n-0.000000 -0.000000 0.500000 Mg\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.251105 0.251105 Mg\n-0.000000 0.251105 0.748895 Mg\n-0.000000 0.748895 0.251105 Mg\n-0.000000 0.748895 0.748895 Mg\n0.500000 0.250082 0.250082 Mg\n0.500000 0.250082 0.749918 Mg\n0.500000 0.749918 0.250082 Mg\n0.500000 0.749918 0.749918 Mg\n0.252888 0.000000 0.252902 Mg\n0.252888 0.000000 0.747098 Mg\n0.251875 0.500000 0.248306 Mg\n0.251875 0.500000 0.751694 Mg\n0.747112 -0.000000 0.252902 Mg\n0.747112 -0.000000 0.747098 Mg\n0.748125 0.500000 0.248306 Mg\n0.748125 0.500000 0.751694 Mg\n0.252888 0.252902 0.000000 Mg\n0.251875 0.248306 0.500000 Mg\n0.252888 0.747098 0.000000 Mg\n0.251875 0.751694 0.500000 Mg\n0.747112 0.252902 0.000000 Mg\n0.748125 0.248306 0.500000 Mg\n0.747112 0.747098 0.000000 Mg\n0.748125 0.751694 0.500000 Mg\n-0.000000 0.500000 0.500000 Nb\n0.262483 0.000000 0.000000 O\n0.253636 0.000000 0.500000 O\n0.253636 0.500000 0.000000 O\n0.262355 0.500000 0.500000 O\n0.737517 -0.000000 0.000000 O\n0.746364 -0.000000 0.500000 O\n0.746364 0.500000 0.000000 O\n0.737645 0.500000 0.500000 O\n0.249610 0.250090 0.250090 O\n0.249610 0.250090 0.749910 O\n0.249610 0.749910 0.250090 O\n0.249610 0.749910 0.749910 O\n0.750390 0.250090 0.250090 O\n0.750390 0.250090 0.749910 O\n0.750390 0.749910 0.250090 O\n0.750390 0.749910 0.749910 O\n-0.000000 0.000000 0.261170 O\n-0.000000 0.000000 0.738830 O\n-0.000000 0.500000 0.239199 O\n-0.000000 0.500000 0.760801 O\n0.500000 0.000000 0.251843 O\n0.500000 -0.000000 0.748157 O\n0.500000 0.500000 0.248903 O\n0.500000 0.500000 0.751097 O\n-0.000000 0.261170 0.000000 O\n-0.000000 0.239199 0.500000 O\n-0.000000 0.738830 0.000000 O\n-0.000000 0.760801 0.500000 O\n0.500000 0.251843 0.000000 O\n0.500000 0.248903 0.500000 O\n0.500000 0.748157 0.000000 O\n0.500000 0.751097 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Nb",
"O"
],
"chemical_system": "Ca-Mg-Nb-O",
"density": 3.5934555585406356,
"density_atomic": 0.1007905969375967,
"volume": 634.9798686044576,
"volume_molar": 5.97490335703492,
"formula_full": "Ca1 Mg30 Nb1 O32",
"formula_reduced": "CaMg30NbO32",
"formula_anonymous": "ABC30D32",
"energy": -408.79937808,
"energy_per_atom": -6.3874902825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.81537808,
"band_gap": 0.6307999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.545000Z",
"spacegroup": 123
},
{
"id": "mp-5372",
"created_at": "2022-09-04T14:45:27.476592Z",
"structure_string": "Rb2 Fe2 S4\n1.0\n5.860321 3.639991 0.000000\n-5.860321 3.639991 0.000000\n0.000000 1.993654 5.063036\nRb Fe S\n2 2 4\ndirect\n0.645966 0.354034 0.750000 Rb\n0.354034 0.645966 0.250000 Rb\n0.997505 0.002495 0.250000 Fe\n0.002495 0.997505 0.750000 Fe\n0.284748 0.087992 0.404799 S\n0.912008 0.715252 0.095201 S\n0.087992 0.284748 0.904799 S\n0.715252 0.912008 0.595201 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"S"
],
"chemical_system": "Fe-Rb-S",
"density": 3.1586920873914077,
"density_atomic": 0.03703627165194965,
"volume": 216.0044638180762,
"volume_molar": 16.260116073759775,
"formula_full": "Rb2 Fe2 S4",
"formula_reduced": "RbFeS2",
"formula_anonymous": "ABC2",
"energy": -43.51753094,
"energy_per_atom": -5.4396913675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.50553094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1473457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.777000Z",
"spacegroup": 15
},
{
"id": "mp-1201121",
"created_at": "2022-09-04T14:45:27.625971Z",
"structure_string": "Cu4 Te4 Pb12 C4 O40\n1.0\n9.523735 0.000000 0.000000\n0.000000 9.573819 0.000000\n0.000000 0.000000 10.492619\nCu Te Pb C O\n4 4 12 4 40\ndirect\n0.559543 0.397885 0.118113 Cu\n0.440457 0.897885 0.881887 Cu\n0.559543 0.897885 0.381887 Cu\n0.440457 0.397885 0.618113 Cu\n0.463411 0.251987 0.886437 Te\n0.536589 0.751987 0.113563 Te\n0.463411 0.751987 0.613563 Te\n0.536589 0.251987 0.386437 Te\n0.243510 0.555594 0.917221 Pb\n0.756490 0.055594 0.082779 Pb\n0.243510 0.055594 0.582779 Pb\n0.756490 0.555594 0.417221 Pb\n0.285761 0.587191 0.302407 Pb\n0.714239 0.087191 0.697593 Pb\n0.285761 0.087191 0.197593 Pb\n0.714239 0.587191 0.802407 Pb\n0.968109 0.444323 0.130310 Pb\n0.031891 0.944323 0.869690 Pb\n0.968109 0.944323 0.369690 Pb\n0.031891 0.444323 0.630310 Pb\n0.973823 0.285378 0.873081 C\n0.026177 0.785378 0.126919 C\n0.973823 0.785378 0.626919 C\n0.026177 0.285378 0.373081 C\n0.977701 0.423166 0.870990 O\n0.022299 0.923166 0.129010 O\n0.977701 0.923166 0.629010 O\n0.022299 0.423166 0.370990 O\n0.976451 0.218606 0.765197 O\n0.023549 0.718606 0.234803 O\n0.976451 0.718606 0.734803 O\n0.023549 0.218606 0.265197 O\n0.970649 0.222395 0.981833 O\n0.029351 0.722395 0.018167 O\n0.970649 0.722395 0.518167 O\n0.029351 0.222395 0.481833 O\n0.334928 0.337289 0.760200 O\n0.665072 0.837289 0.239800 O\n0.334928 0.837289 0.739800 O\n0.665072 0.337289 0.260200 O\n0.623306 0.297811 0.779532 O\n0.376694 0.797811 0.220468 O\n0.623306 0.797811 0.720468 O\n0.376694 0.297811 0.279532 O\n0.512766 0.566444 0.195582 O\n0.487234 0.066444 0.804418 O\n0.512766 0.066444 0.304418 O\n0.487234 0.566444 0.695582 O\n0.591929 0.229874 0.036083 O\n0.408071 0.729874 0.963917 O\n0.591929 0.729874 0.463917 O\n0.408071 0.229874 0.536083 O\n0.469975 0.441570 0.965748 O\n0.530025 0.941570 0.034252 O\n0.469975 0.941570 0.534252 O\n0.530025 0.441570 0.465748 O\n0.302539 0.184674 0.977896 O\n0.697461 0.684674 0.022104 O\n0.302539 0.684674 0.522104 O\n0.697461 0.184674 0.477896 O\n0.200742 0.490483 0.119837 O\n0.799258 0.990483 0.880163 O\n0.200742 0.990483 0.380163 O\n0.799258 0.490483 0.619837 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Cu",
"Te",
"Pb",
"C",
"O"
],
"chemical_system": "C-Cu-O-Pb-Te",
"density": 6.836895918643019,
"density_atomic": 0.06689652452790935,
"volume": 956.7014198667239,
"volume_molar": 9.002172837076987,
"formula_full": "Cu4 Te4 Pb12 C4 O40",
"formula_reduced": "CuTePb3CO10",
"formula_anonymous": "ABCD3E10",
"energy": -400.20077878,
"energy_per_atom": -6.2531371684375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.72077878,
"band_gap": 0.0504999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1224971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.073000Z",
"spacegroup": 29
},
{
"id": "mp-1202036",
"created_at": "2022-09-04T14:45:27.594197Z",
"structure_string": "Rb4 U12 Pd8 Se34\n1.0\n10.729967 0.000000 0.000000\n0.000000 10.729967 0.000000\n0.000000 0.000000 13.432176\nRb U Pd Se\n4 12 8 34\ndirect\n0.500000 0.500000 0.220951 Rb\n0.000000 0.000000 0.720951 Rb\n0.500000 0.500000 0.779049 Rb\n0.000000 0.000000 0.279049 Rb\n0.617713 0.740858 0.500000 U\n0.382287 0.259142 0.500000 U\n0.882287 0.240858 0.000000 U\n0.117713 0.759142 0.000000 U\n0.740858 0.382287 0.500000 U\n0.259142 0.617713 0.500000 U\n0.240858 0.117713 0.000000 U\n0.759142 0.882287 0.000000 U\n0.000000 0.500000 0.250000 U\n0.500000 0.000000 0.750000 U\n0.500000 0.000000 0.250000 U\n0.000000 0.500000 0.750000 U\n0.932148 0.637082 0.500000 Pd\n0.067852 0.362918 0.500000 Pd\n0.567852 0.137082 0.000000 Pd\n0.432148 0.862918 0.000000 Pd\n0.637082 0.067852 0.500000 Pd\n0.362918 0.932148 0.500000 Pd\n0.137082 0.432148 0.000000 Pd\n0.862918 0.567852 0.000000 Pd\n0.774896 0.591167 0.366136 Se\n0.225104 0.408833 0.366136 Se\n0.725104 0.091167 0.866136 Se\n0.274896 0.908833 0.866136 Se\n0.591167 0.225104 0.366136 Se\n0.408833 0.774896 0.366136 Se\n0.091167 0.274896 0.866136 Se\n0.908833 0.725104 0.866136 Se\n0.225104 0.408833 0.633864 Se\n0.774896 0.591167 0.633864 Se\n0.274896 0.908833 0.133864 Se\n0.725104 0.091167 0.133864 Se\n0.408833 0.774896 0.633864 Se\n0.591167 0.225104 0.633864 Se\n0.908833 0.725104 0.133864 Se\n0.091167 0.274896 0.133864 Se\n0.579013 0.789453 0.131667 Se\n0.420987 0.210547 0.131667 Se\n0.920987 0.289453 0.631667 Se\n0.079013 0.710547 0.631667 Se\n0.789453 0.420987 0.131667 Se\n0.210547 0.579013 0.131667 Se\n0.289453 0.079013 0.631667 Se\n0.710547 0.920987 0.631667 Se\n0.420987 0.210547 0.868333 Se\n0.579013 0.789453 0.868333 Se\n0.079013 0.710547 0.368333 Se\n0.920987 0.289453 0.368333 Se\n0.210547 0.579013 0.868333 Se\n0.789453 0.420987 0.868333 Se\n0.710547 0.920987 0.368333 Se\n0.289453 0.079013 0.368333 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Rb",
"U",
"Pd",
"Se"
],
"chemical_system": "Pd-Rb-Se-U",
"density": 7.230912898789256,
"density_atomic": 0.03750462671769984,
"volume": 1546.475863806628,
"volume_molar": 16.05706092032087,
"formula_full": "Rb4 U12 Pd8 Se34",
"formula_reduced": "Rb2U6Pd4Se17",
"formula_anonymous": "A2B4C6D17",
"energy": -370.49134148,
"energy_per_atom": -6.387781749655173,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.44334148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0027884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.757000Z",
"spacegroup": 128
},
{
"id": "mp-542535",
"created_at": "2022-09-04T14:45:29.404605Z",
"structure_string": "Cs8 Cr4 H8 Cl20 O4\n1.0\n-0.000022 8.163509 0.001087\n-6.758796 0.001720 12.737646\n7.016440 0.000889 6.795201\nCs Cr H Cl O\n8 4 8 20 4\ndirect\n0.750019 0.763938 0.291456 Cs\n0.750013 0.263883 0.791422 Cs\n0.250003 0.235956 0.708753 Cs\n0.249991 0.736008 0.208648 Cs\n0.250008 0.874838 0.625865 Cs\n0.249998 0.374808 0.125953 Cs\n0.750013 0.125235 0.374054 Cs\n0.750002 0.625179 0.874131 Cs\n0.749960 0.443200 0.330101 Cr\n0.250204 0.057008 0.169908 Cr\n0.749955 0.943324 0.829442 Cr\n0.249895 0.556618 0.670381 Cr\n0.651952 0.017820 0.053003 H\n0.651882 0.518149 0.553171 H\n0.348011 0.981394 0.947403 H\n0.348057 0.481854 0.447242 H\n0.151973 0.981459 0.947487 H\n0.151943 0.481858 0.447199 H\n0.848017 0.017798 0.052995 H\n0.847955 0.518113 0.553100 H\n0.750057 0.878411 0.634704 Cl\n0.749915 0.378565 0.135215 Cl\n0.250169 0.121556 0.364905 Cl\n0.249971 0.621514 0.865154 Cl\n0.540445 0.056599 0.725064 Cl\n0.540247 0.556585 0.225807 Cl\n0.460161 0.665460 0.552971 Cl\n0.460299 0.165701 0.052802 Cl\n0.040418 0.943638 0.274080 Cl\n0.040269 0.443434 0.774574 Cl\n0.960168 0.334485 0.447236 Cl\n0.960370 0.834647 0.946892 Cl\n0.459815 0.943578 0.274095 Cl\n0.459686 0.443456 0.774564 Cl\n0.539720 0.334478 0.447218 Cl\n0.539689 0.834661 0.946889 Cl\n0.959575 0.056603 0.725094 Cl\n0.959618 0.556553 0.225843 Cl\n0.039738 0.665488 0.552974 Cl\n0.039935 0.165711 0.052816 Cl\n0.749959 0.001294 0.006508 O\n0.749893 0.500702 0.507591 O\n0.250045 0.999486 0.992302 O\n0.249988 0.498954 0.492982 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Cs",
"Cr",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-Cs-H-O",
"density": 3.085493901935102,
"density_atomic": 0.03983611970738871,
"volume": 1104.525248021056,
"volume_molar": 15.11728753762889,
"formula_full": "Cs8 Cr4 H8 Cl20 O4",
"formula_reduced": "Cs2CrH2Cl5O",
"formula_anonymous": "ABC2D2E5",
"energy": -208.31549546,
"energy_per_atom": -4.734443078636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.29149546,
"band_gap": 2.5142,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.45e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.134000Z",
"spacegroup": 63
}
]
}