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=band_gap&page=1761",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=1759",
"results": [
{
"id": "mp-1097292",
"created_at": "2022-09-04T14:39:59.851649Z",
"structure_string": "Nb2 Fe1 Tc1\n1.0\n-4.290719 5.471305 7.726716\n4.290719 -5.471305 7.726716\n4.290719 5.471305 -7.726716\nNb Fe Tc\n2 1 1\ndirect\n0.000000 0.244178 0.244178 Nb\n0.000000 0.755822 0.755822 Nb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"Tc"
],
"chemical_system": "Fe-Nb-Tc",
"density": 0.7773465916676325,
"density_atomic": 0.005512949971696781,
"volume": 725.5643567483484,
"volume_molar": 109.23626716943525,
"formula_full": "Nb2 Fe1 Tc1",
"formula_reduced": "Nb2FeTc",
"formula_anonymous": "ABC2",
"energy": -23.35987186,
"energy_per_atom": -5.839967965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.35987186,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1652431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.413000Z",
"spacegroup": 71
},
{
"id": "mp-1076268",
"created_at": "2022-09-04T14:39:59.826858Z",
"structure_string": "Sr2 Ca6 Mn5 Fe3 O24\n1.0\n5.433347 -5.435191 0.000000\n5.433347 5.435191 0.000000\n0.000000 0.000000 7.722170\nSr Ca Mn Fe O\n2 6 5 3 24\ndirect\n0.749373 0.250627 0.749535 Sr\n0.749373 0.250627 0.250465 Sr\n0.250854 0.250920 0.748736 Ca\n0.250928 0.749072 0.749126 Ca\n0.749080 0.749146 0.748736 Ca\n0.250854 0.250920 0.251264 Ca\n0.250928 0.749072 0.250874 Ca\n0.749080 0.749146 0.251264 Ca\n0.498976 0.501024 0.000000 Mn\n0.000905 0.999095 0.500000 Mn\n0.498775 0.998819 0.500000 Mn\n0.001181 0.501225 0.500000 Mn\n0.499162 0.500838 0.500000 Mn\n0.001365 0.998635 0.000000 Fe\n0.498699 0.998649 0.000000 Fe\n0.001351 0.501301 0.000000 Fe\n0.004086 0.995914 0.747488 O\n0.496243 0.996149 0.745980 O\n0.003851 0.503757 0.745980 O\n0.495780 0.504220 0.749747 O\n0.004086 0.995914 0.252512 O\n0.496243 0.996149 0.254020 O\n0.003851 0.503757 0.254020 O\n0.495780 0.504220 0.250253 O\n0.005439 0.248518 0.000000 O\n0.494212 0.252746 0.000000 O\n0.002067 0.751245 0.000000 O\n0.497947 0.747706 0.000000 O\n0.006907 0.249508 0.500000 O\n0.493084 0.250126 0.500000 O\n0.001249 0.750544 0.500000 O\n0.498637 0.749953 0.500000 O\n0.248755 0.997933 0.000000 O\n0.751482 0.994561 0.000000 O\n0.252294 0.502053 0.000000 O\n0.747254 0.505788 0.000000 O\n0.249456 0.998751 0.500000 O\n0.750492 0.993093 0.500000 O\n0.250047 0.501363 0.500000 O\n0.749874 0.506916 0.500000 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.521585019573569,
"density_atomic": 0.08770177537356959,
"volume": 456.09110909805685,
"volume_molar": 6.866612145932538,
"formula_full": "Sr2 Ca6 Mn5 Fe3 O24",
"formula_reduced": "Sr2Ca6Mn5(FeO8)3",
"formula_anonymous": "A2B3C5D6E24",
"energy": -298.95806938,
"energy_per_atom": -7.4739517345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.36206938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.3643805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.640000Z",
"spacegroup": 38
},
{
"id": "mp-1180068",
"created_at": "2022-09-04T14:39:48.040114Z",
"structure_string": "Nd2 Sb4 Pd2\n1.0\n5.781962 0.000000 0.000000\n0.000000 5.781962 0.000000\n0.000000 0.000000 6.196418\nNd Sb Pd\n2 4 2\ndirect\n0.750000 0.750000 0.669819 Nd\n0.250000 0.250000 0.330181 Nd\n0.750000 0.750000 0.161910 Sb\n0.250000 0.250000 0.838090 Sb\n0.750000 0.250000 0.500000 Sb\n0.250000 0.750000 0.500000 Sb\n0.750000 0.250000 0.000000 Pd\n0.250000 0.750000 0.000000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nd",
"Sb",
"Pd"
],
"chemical_system": "Nd-Pd-Sb",
"density": 7.922729762742314,
"density_atomic": 0.038618803478203415,
"volume": 207.15297418562508,
"volume_molar": 15.593804617481007,
"formula_full": "Nd2 Sb4 Pd2",
"formula_reduced": "NdSb2Pd",
"formula_anonymous": "ABC2",
"energy": -41.05902482,
"energy_per_atom": -5.1323781025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.29102482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.489000Z",
"spacegroup": 129
},
{
"id": "mp-1246095",
"created_at": "2022-09-04T14:39:48.199155Z",
"structure_string": "Ca16 Rh4 N16\n1.0\n12.175825 0.000000 0.000000\n0.000000 4.553081 0.000000\n0.000000 0.000000 11.059737\nCa Rh N\n16 4 16\ndirect\n0.058989 0.250000 0.090046 Ca\n0.558989 0.250000 0.409954 Ca\n0.941011 0.750000 0.909954 Ca\n0.441011 0.750000 0.590046 Ca\n0.711495 0.250000 0.996040 Ca\n0.211495 0.250000 0.503960 Ca\n0.288505 0.750000 0.003960 Ca\n0.788505 0.750000 0.496040 Ca\n0.420758 0.250000 0.819863 Ca\n0.920758 0.250000 0.680137 Ca\n0.579242 0.750000 0.180137 Ca\n0.079242 0.750000 0.319863 Ca\n0.154016 0.250000 0.791961 Ca\n0.654016 0.250000 0.708039 Ca\n0.845984 0.750000 0.208039 Ca\n0.345984 0.750000 0.291961 Ca\n0.433480 0.250000 0.087421 Rh\n0.933480 0.250000 0.412579 Rh\n0.566520 0.750000 0.912579 Rh\n0.066520 0.750000 0.587421 Rh\n0.756287 0.250000 0.207015 N\n0.256287 0.250000 0.292985 N\n0.243713 0.750000 0.792985 N\n0.743713 0.750000 0.707015 N\n0.992899 0.250000 0.878882 N\n0.492899 0.250000 0.621118 N\n0.007101 0.750000 0.121118 N\n0.507101 0.750000 0.378882 N\n0.880594 0.250000 0.910249 N\n0.380594 0.250000 0.589751 N\n0.119406 0.750000 0.089751 N\n0.619406 0.750000 0.410249 N\n0.810897 0.250000 0.304864 N\n0.310897 0.250000 0.195136 N\n0.189103 0.750000 0.695136 N\n0.689103 0.750000 0.804864 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Rh",
"N"
],
"chemical_system": "Ca-N-Rh",
"density": 3.4584672463200286,
"density_atomic": 0.058715657321204075,
"volume": 613.1243631159906,
"volume_molar": 10.2564478279718,
"formula_full": "Ca16 Rh4 N16",
"formula_reduced": "Ca4RhN4",
"formula_anonymous": "AB4C4",
"energy": -214.30544643,
"energy_per_atom": -5.9529290674999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.52944643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.504000Z",
"spacegroup": 62
},
{
"id": "mp-849717",
"created_at": "2022-09-04T14:39:48.200545Z",
"structure_string": "Li6 Mn8 P16 O56\n1.0\n9.687269 -0.006472 0.175243\n0.121753 9.670998 0.008720\n-2.164808 0.002267 10.837939\nLi Mn P O\n6 8 16 56\ndirect\n0.091293 0.103149 0.022044 Li\n0.417127 0.595937 0.976732 Li\n0.391221 0.206546 0.545330 Li\n0.906544 0.894754 0.978680 Li\n0.835826 0.581192 0.461324 Li\n0.889982 0.283451 0.551250 Li\n0.195064 0.920941 0.662972 Mn\n0.274688 0.220131 0.836385 Mn\n0.227504 0.714262 0.167466 Mn\n0.304175 0.429609 0.333034 Mn\n0.695678 0.580394 0.673657 Mn\n0.756366 0.293431 0.830869 Mn\n0.719580 0.774293 0.167416 Mn\n0.806870 0.072777 0.333278 Mn\n0.023518 0.441167 0.752761 P\n0.118438 0.709260 0.883226 P\n0.061985 0.930380 0.242781 P\n0.131510 0.152985 0.427604 P\n0.373637 0.648963 0.574682 P\n0.430460 0.424878 0.758337 P\n0.532407 0.062504 0.757187 P\n0.386703 0.213739 0.116939 P\n0.612642 0.791023 0.885194 P\n0.465715 0.937241 0.247690 P\n0.564156 0.569411 0.242628 P\n0.629059 0.346545 0.423448 P\n0.872982 0.857399 0.567526 P\n0.938487 0.067868 0.757738 P\n0.880930 0.288302 0.116926 P\n0.970039 0.561441 0.242029 P\n0.019004 0.417989 0.619178 O\n0.031730 0.852820 0.558668 O\n0.088944 0.071533 0.722985 O\n0.108332 0.334880 0.841463 O\n0.098616 0.586066 0.784366 O\n0.186231 0.824157 0.812970 O\n0.227548 0.656593 0.996138 O\n0.022199 0.253456 0.091039 O\n0.129974 0.069595 0.302313 O\n0.061155 0.938279 0.107252 O\n0.120750 0.553448 0.205295 O\n0.199531 0.291322 0.407648 O\n0.157532 0.809081 0.297911 O\n0.223828 0.073177 0.533231 O\n0.291144 0.570124 0.466604 O\n0.337343 0.305966 0.694179 O\n0.319042 0.794200 0.599326 O\n0.380627 0.055800 0.793210 O\n0.364060 0.566127 0.699206 O\n0.415066 0.423788 0.890580 O\n0.473363 0.759868 0.913894 O\n0.274394 0.163575 0.003027 O\n0.318206 0.330458 0.186758 O\n0.398639 0.088541 0.214650 O\n0.413084 0.578915 0.272903 O\n0.372855 0.838675 0.155646 O\n0.533942 0.092819 0.626486 O\n0.478462 0.337200 0.444201 O\n0.533653 0.650563 0.571006 O\n0.469071 0.912940 0.379711 O\n0.623650 0.159526 0.851358 O\n0.582686 0.415511 0.730168 O\n0.601484 0.912318 0.785695 O\n0.685164 0.673437 0.819823 O\n0.720251 0.839916 0.999743 O\n0.523324 0.243101 0.082679 O\n0.570504 0.584893 0.108878 O\n0.624535 0.421977 0.293278 O\n0.616419 0.937457 0.207861 O\n0.698065 0.206226 0.408639 O\n0.669735 0.677284 0.310224 O\n0.724548 0.434297 0.521716 O\n0.785224 0.940554 0.463753 O\n0.847710 0.192770 0.701907 O\n0.818059 0.712127 0.585901 O\n0.867171 0.454981 0.784087 O\n0.938883 0.058318 0.892266 O\n0.864763 0.932180 0.695643 O\n0.981019 0.742562 0.916811 O\n0.779229 0.340012 0.000749 O\n0.812942 0.174254 0.186973 O\n0.897510 0.413801 0.214365 O\n0.880069 0.664286 0.151904 O\n0.911586 0.922930 0.275229 O\n0.976499 0.167053 0.440650 O\n0.974776 0.587136 0.374581 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0515969929731592,
"density_atomic": 0.08439350581648165,
"volume": 1019.0357559859139,
"volume_molar": 7.1357869325816115,
"formula_full": "Li6 Mn8 P16 O56",
"formula_reduced": "Li3Mn4(P2O7)4",
"formula_anonymous": "A3B4C8D28",
"energy": -658.39449113,
"energy_per_atom": -7.655749896860465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.57849113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0038591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.495000Z",
"spacegroup": 1
},
{
"id": "mp-1102381",
"created_at": "2022-09-04T14:39:48.201863Z",
"structure_string": "Dy2 Ga8 Co1\n1.0\n4.254645 0.000000 0.000000\n0.000000 4.254645 0.000000\n0.000000 0.000000 11.079274\nDy Ga Co\n2 8 1\ndirect\n0.000000 0.000000 0.694924 Dy\n0.000000 0.000000 0.305076 Dy\n0.500000 0.000000 0.884073 Ga\n0.000000 0.500000 0.884073 Ga\n0.500000 0.000000 0.115927 Ga\n0.000000 0.500000 0.115927 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.697490 Ga\n0.500000 0.500000 0.302510 Ga\n0.000000 0.000000 0.000000 Co\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Co"
],
"chemical_system": "Co-Dy-Ga",
"density": 7.797073649553202,
"density_atomic": 0.054847233149348265,
"volume": 200.5570631073978,
"volume_molar": 10.979844222226841,
"formula_full": "Dy2 Ga8 Co1",
"formula_reduced": "Dy2Ga8Co",
"formula_anonymous": "AB2C8",
"energy": -45.91578669,
"energy_per_atom": -4.174162426363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.91578669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1064361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.034000Z",
"spacegroup": 123
},
{
"id": "mp-1186819",
"created_at": "2022-09-04T14:39:48.209360Z",
"structure_string": "Rb4 Mg2\n1.0\n2.226736 9.713351 0.000000\n-2.226736 9.713351 0.000000\n0.000000 2.322908 8.675127\nRb Mg\n4 2\ndirect\n0.880628 0.880628 0.561835 Rb\n0.119372 0.119372 0.438165 Rb\n0.842923 0.842923 0.092759 Rb\n0.157077 0.157077 0.907241 Rb\n0.497669 0.497669 0.824409 Mg\n0.502331 0.502331 0.175591 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Rb",
"Mg"
],
"chemical_system": "Mg-Rb",
"density": 1.7278481670040944,
"density_atomic": 0.015988495544270773,
"volume": 375.269829696391,
"volume_molar": 37.66546229021491,
"formula_full": "Rb4 Mg2",
"formula_reduced": "Rb2Mg",
"formula_anonymous": "AB2",
"energy": -5.81184339,
"energy_per_atom": -0.968640565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.81184339,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3689947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.801000Z",
"spacegroup": 12
},
{
"id": "mp-3276",
"created_at": "2022-09-04T14:39:48.055018Z",
"structure_string": "Nb8 Cr4 Si10\n1.0\n-2.479333 3.946406 8.146940\n2.479333 -3.946406 8.146940\n2.479333 3.946406 -8.146940\nNb Cr Si\n8 4 10\ndirect\n0.192121 0.936356 0.255764 Nb\n0.807879 0.063644 0.744236 Nb\n0.319408 0.563644 0.755764 Nb\n0.680592 0.436356 0.244236 Nb\n0.029845 0.643402 0.386443 Nb\n0.970155 0.356598 0.613557 Nb\n0.743040 0.856598 0.886443 Nb\n0.256960 0.143402 0.113557 Nb\n0.693450 0.943450 0.250000 Cr\n0.306550 0.556550 0.250000 Cr\n0.306550 0.056550 0.750000 Cr\n0.693450 0.443450 0.750000 Cr\n0.000000 0.250000 0.250000 Si\n0.000000 0.750000 0.750000 Si\n0.652484 0.570424 0.082060 Si\n0.347516 0.429576 0.917940 Si\n0.511636 0.929576 0.582060 Si\n0.488364 0.070424 0.417940 Si\n0.988167 0.782056 0.206110 Si\n0.011833 0.217944 0.793890 Si\n0.575946 0.282056 0.293890 Si\n0.424054 0.717944 0.706110 Si\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"Si"
],
"chemical_system": "Cr-Nb-Si",
"density": 6.41653477694106,
"density_atomic": 0.06899721289076904,
"volume": 318.85345912201797,
"volume_molar": 8.728092784753173,
"formula_full": "Nb8 Cr4 Si10",
"formula_reduced": "Nb4Cr2Si5",
"formula_anonymous": "A2B4C5",
"energy": -184.47865077,
"energy_per_atom": -8.385393216818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.18865077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0189906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.610000Z",
"spacegroup": 72
},
{
"id": "mp-780233",
"created_at": "2022-09-04T14:39:48.059650Z",
"structure_string": "Li7 Ti14 O28\n1.0\n-7.866256 0.000000 0.000000\n3.928237 6.838891 0.000000\n-0.507050 -1.664522 -10.507058\nLi Ti O\n7 14 28\ndirect\n0.042563 0.182388 0.781304 Li\n0.319879 0.612243 0.777599 Li\n0.606869 0.053123 0.781203 Li\n0.745780 0.545313 0.737429 Li\n0.251932 0.249999 0.221152 Li\n0.589699 0.960071 0.263916 Li\n0.959807 0.805743 0.221001 Li\n0.227257 0.080522 0.504114 Ti\n0.055321 0.349578 0.496306 Ti\n0.351679 0.780117 0.496883 Ti\n0.644053 0.217563 0.503163 Ti\n0.930124 0.643697 0.495747 Ti\n0.501062 0.504066 0.495417 Ti\n0.786963 0.921481 0.504482 Ti\n0.146783 0.720212 0.995342 Ti\n0.417760 0.132251 0.996358 Ti\n0.700087 0.560094 0.006648 Ti\n0.288763 0.436729 0.007783 Ti\n0.585557 0.857270 0.994984 Ti\n0.861700 0.298345 0.017469 Ti\n0.990517 0.989756 0.991540 Ti\n0.229155 0.168575 0.899299 O\n0.093276 0.448427 0.898733 O\n0.381893 0.875545 0.888615 O\n0.662553 0.304932 0.903130 O\n0.933636 0.727108 0.899220 O\n0.516028 0.591334 0.894481 O\n0.808633 0.039363 0.892719 O\n0.172509 0.856974 0.592972 O\n0.461920 0.293847 0.601688 O\n0.742830 0.707361 0.603678 O\n0.031940 0.146356 0.601034 O\n0.316388 0.572089 0.597550 O\n0.600000 0.999968 0.601598 O\n0.883730 0.432769 0.604289 O\n0.117100 0.571732 0.402829 O\n0.405803 0.000126 0.399854 O\n0.685850 0.430099 0.403625 O\n0.971864 0.860923 0.400493 O\n0.253915 0.282495 0.400565 O\n0.544665 0.724581 0.400494 O\n0.821044 0.135821 0.399375 O\n0.187449 0.977241 0.103398 O\n0.471037 0.391886 0.104493 O\n0.057132 0.258221 0.101775 O\n0.346863 0.698540 0.094959 O\n0.624156 0.111359 0.098771 O\n0.916905 0.559975 0.103645 O\n0.770221 0.832309 0.105997 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.427492082042368,
"density_atomic": 0.08668844096320778,
"volume": 565.2426027686497,
"volume_molar": 6.946878606982805,
"formula_full": "Li7 Ti14 O28",
"formula_reduced": "LiTi2O4",
"formula_anonymous": "AB2C4",
"energy": -416.93886108,
"energy_per_atom": -8.508956348571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.70286108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8797771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.410000Z",
"spacegroup": 1
},
{
"id": "mp-772995",
"created_at": "2022-09-04T14:39:48.084340Z",
"structure_string": "Li7 Ti12 Fe5 O32\n1.0\n6.022797 -6.032894 0.000000\n6.022797 6.032894 0.000000\n-0.020211 0.000000 8.524640\nLi Ti Fe O\n7 12 5 32\ndirect\n0.498383 0.997605 0.501748 Li\n0.625319 0.875273 0.125013 Li\n0.125013 0.625319 0.875273 Li\n0.997605 0.501748 0.498383 Li\n0.501748 0.498383 0.997605 Li\n0.376004 0.376004 0.376004 Li\n0.875273 0.125013 0.625319 Li\n0.864519 0.877243 0.374843 Ti\n0.123038 0.868141 0.627275 Ti\n0.374843 0.864519 0.877243 Ti\n0.868141 0.627275 0.123038 Ti\n0.621374 0.627570 0.367760 Ti\n0.367760 0.621374 0.627570 Ti\n0.136236 0.383214 0.127004 Ti\n0.877243 0.374843 0.864519 Ti\n0.627570 0.367760 0.621374 Ti\n0.127004 0.136236 0.383214 Ti\n0.383214 0.127004 0.136236 Ti\n0.627275 0.123038 0.868141 Ti\n0.250803 0.751287 0.250527 Fe\n0.749212 0.749212 0.749212 Fe\n0.751287 0.250527 0.250803 Fe\n0.250527 0.250803 0.751287 Fe\n0.999914 0.999914 0.999914 Fe\n0.608528 0.893517 0.874209 O\n0.111572 0.887711 0.388271 O\n0.376188 0.891910 0.105879 O\n0.893517 0.874209 0.608528 O\n0.143957 0.876402 0.856756 O\n0.645733 0.859663 0.376007 O\n0.361662 0.860287 0.639193 O\n0.876402 0.856756 0.143957 O\n0.376007 0.645733 0.859663 O\n0.860287 0.639193 0.361662 O\n0.146715 0.640513 0.622665 O\n0.640513 0.622665 0.146715 O\n0.396056 0.626105 0.390559 O\n0.874209 0.608528 0.893517 O\n0.611787 0.611787 0.611787 O\n0.108288 0.606155 0.127751 O\n0.390559 0.396056 0.626105 O\n0.887711 0.388271 0.111572 O\n0.626105 0.390559 0.396056 O\n0.105879 0.376188 0.891910 O\n0.859663 0.376007 0.645733 O\n0.355161 0.357949 0.123214 O\n0.639193 0.361662 0.860287 O\n0.123214 0.355161 0.357949 O\n0.622665 0.146715 0.640513 O\n0.138352 0.138352 0.138352 O\n0.856756 0.143957 0.876402 O\n0.357949 0.123214 0.355161 O\n0.606155 0.127751 0.108288 O\n0.127751 0.108288 0.606155 O\n0.388271 0.111572 0.887711 O\n0.891910 0.105879 0.376188 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.7907835238052177,
"density_atomic": 0.09039784214051703,
"volume": 619.483813705995,
"volume_molar": 6.661819151212713,
"formula_full": "Li7 Ti12 Fe5 O32",
"formula_reduced": "Li7Ti12Fe5O32",
"formula_anonymous": "A5B7C12D32",
"energy": -473.00475483,
"energy_per_atom": -8.446513479107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.74075483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9909937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.228000Z",
"spacegroup": 146
},
{
"id": "mp-29431",
"created_at": "2022-09-04T14:39:48.087485Z",
"structure_string": "Li2 Dy4 Br10\n1.0\n3.401112 8.167281 0.000000\n-3.401112 8.167281 0.000000\n0.000000 0.162175 7.783314\nLi Dy Br\n2 4 10\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.738481 0.118721 0.067213 Dy\n0.881279 0.261519 0.432787 Dy\n0.261519 0.881279 0.932787 Dy\n0.118721 0.738481 0.567213 Dy\n0.264666 0.142914 0.162684 Br\n0.857086 0.735334 0.337316 Br\n0.877326 0.122674 0.750000 Br\n0.122674 0.877326 0.250000 Br\n0.313589 0.507058 0.898968 Br\n0.492942 0.686411 0.601032 Br\n0.686411 0.492942 0.101032 Br\n0.507058 0.313589 0.398968 Br\n0.142914 0.264666 0.662684 Br\n0.735334 0.857086 0.837316 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Dy",
"Br"
],
"chemical_system": "Br-Dy-Li",
"density": 5.617942498931352,
"density_atomic": 0.03700215379558706,
"volume": 432.40726170670064,
"volume_molar": 16.275108722774434,
"formula_full": "Li2 Dy4 Br10",
"formula_reduced": "LiDy2Br5",
"formula_anonymous": "AB2C5",
"energy": -67.01157997,
"energy_per_atom": -4.188223748125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.67157997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.849000Z",
"spacegroup": 15
},
{
"id": "mp-1220739",
"created_at": "2022-09-04T14:39:48.102713Z",
"structure_string": "Na2 Yb2 Ti4 O12\n1.0\n5.376995 0.000000 0.000000\n0.000000 5.497183 0.000000\n0.000000 0.000000 7.671872\nNa Yb Ti O\n2 2 4 12\ndirect\n0.495497 0.722727 0.500000 Na\n0.995497 0.277273 0.000000 Na\n0.013373 0.194772 0.500000 Yb\n0.513373 0.805228 0.000000 Yb\n0.504937 0.261706 0.748013 Ti\n0.004937 0.738294 0.248013 Ti\n0.504937 0.261706 0.251987 Ti\n0.004937 0.738294 0.751987 Ti\n0.941155 0.767082 0.500000 O\n0.576762 0.265875 0.500000 O\n0.076762 0.734125 0.000000 O\n0.441155 0.232918 0.000000 O\n0.203095 0.457145 0.707028 O\n0.278574 0.970886 0.278666 O\n0.778574 0.029114 0.221334 O\n0.703095 0.542855 0.792972 O\n0.778574 0.029114 0.778666 O\n0.703095 0.542855 0.207028 O\n0.203095 0.457145 0.292972 O\n0.278574 0.970886 0.721334 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Yb",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti-Yb",
"density": 5.678859365743096,
"density_atomic": 0.08819598601906113,
"volume": 226.76768980934744,
"volume_molar": 6.82813473925954,
"formula_full": "Na2 Yb2 Ti4 O12",
"formula_reduced": "NaYbTi2O6",
"formula_anonymous": "ABC2D6",
"energy": -160.2171855,
"energy_per_atom": -8.010859275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.9731855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0157883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.874000Z",
"spacegroup": 31
}
]
}