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_stable&page=12193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12191",
"results": [
{
"id": "mp-1031107",
"created_at": "2022-09-04T14:42:11.250578Z",
"structure_string": "Li1 Hf1 Mg6 O7\n1.0\n8.754852 0.000000 0.000000\n-0.000000 4.272830 0.000000\n0.000000 0.000000 4.272830\nLi Hf Mg O\n1 1 6 7\ndirect\n0.001306 0.000000 -0.000000 Li\n0.005703 0.500000 0.500000 Hf\n0.499311 0.000000 0.000000 Mg\n0.501837 0.500000 0.500000 Mg\n0.253559 0.000000 0.500000 Mg\n0.745550 0.000000 0.500000 Mg\n0.253559 0.500000 -0.000000 Mg\n0.745550 0.500000 0.000000 Mg\n0.260232 0.000000 0.000000 O\n0.740705 0.000000 0.000000 O\n0.747600 0.500000 0.500000 O\n0.996488 0.000000 0.500000 O\n0.501056 0.000000 0.500000 O\n0.996488 0.500000 0.000000 O\n0.501056 0.500000 -0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Li-Mg-O",
"density": 4.604945208221805,
"density_atomic": 0.09384501798590347,
"volume": 159.83800016164057,
"volume_molar": 6.4171129051353475,
"formula_full": "Li1 Hf1 Mg6 O7",
"formula_reduced": "LiHfMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -96.63412148,
"energy_per_atom": -6.442274765333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.82512148,
"band_gap": 0.2134999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.9999606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.272000Z",
"spacegroup": 99
},
{
"id": "mp-556003",
"created_at": "2022-09-04T14:42:11.254604Z",
"structure_string": "Ca2 Ti2 O6\n1.0\n-2.737986 2.738273 3.835541\n2.737986 -2.738273 3.835541\n2.737986 2.738273 -3.835541\nCa Ti O\n2 2 6\ndirect\n0.762554 0.750000 0.012554 Ca\n0.237446 0.250000 0.987446 Ca\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.203127 0.703127 0.000000 O\n0.663667 0.250000 0.413667 O\n0.203127 0.203127 0.500000 O\n0.796873 0.296873 0.000000 O\n0.796873 0.796873 0.500000 O\n0.336333 0.750000 0.586333 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.925021080831613,
"density_atomic": 0.08693715258616747,
"volume": 115.02562141184154,
"volume_molar": 6.927004831485797,
"formula_full": "Ca2 Ti2 O6",
"formula_reduced": "CaTiO3",
"formula_anonymous": "ABC3",
"energy": -84.94010028,
"energy_per_atom": -8.494010028,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.81810028,
"band_gap": 2.1586,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.278000Z",
"spacegroup": 74
},
{
"id": "mp-1247060",
"created_at": "2022-09-04T14:42:11.337947Z",
"structure_string": "Dy3 Mg2 W1 S8\n1.0\n6.786734 -0.000232 3.918565\n2.262122 6.201979 3.918384\n0.000129 -0.000121 7.836907\nDy Mg W S\n3 2 1 8\ndirect\n0.500000 0.500022 0.499980 Dy\n0.500000 0.499991 0.000000 Dy\n0.000004 0.499987 0.500013 Dy\n0.874865 0.875397 0.874873 Mg\n0.125133 0.124607 0.125129 Mg\n0.499999 0.999997 0.500005 W\n0.732594 0.766951 0.732592 S\n0.267394 0.233066 0.732133 S\n0.254879 0.735401 0.254859 S\n0.732134 0.233081 0.267382 S\n0.745107 0.264600 0.745126 S\n0.267861 0.766918 0.732620 S\n0.267404 0.233039 0.267422 S\n0.732631 0.766937 0.267867 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Dy",
"Mg",
"W",
"S"
],
"chemical_system": "Dy-Mg-S-W",
"density": 4.915504282345343,
"density_atomic": 0.04244124467403473,
"volume": 329.86779976707675,
"volume_molar": 14.18935944563451,
"formula_full": "Dy3 Mg2 W1 S8",
"formula_reduced": "Dy3Mg2WS8",
"formula_anonymous": "AB2C3D8",
"energy": -87.86859573,
"energy_per_atom": -6.276328266428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.84459573,
"band_gap": 0.0535000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.000318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.694000Z",
"spacegroup": 166
},
{
"id": "mp-677127",
"created_at": "2022-09-04T14:42:11.233707Z",
"structure_string": "Y1 Al6 Si18 N30 O2\n1.0\n-7.939998 0.000000 0.000000\n3.930394 6.900101 0.000000\n-0.007598 -0.094182 -11.438932\nY Al Si N O\n1 6 18 30 2\ndirect\n0.670227 0.322546 0.132192 Y\n0.162929 0.913488 0.994288 Al\n0.487760 0.903412 0.144449 Al\n0.253053 0.082462 0.253349 Al\n0.573317 0.086553 0.398902 Al\n0.913798 0.164249 0.744187 Al\n0.914854 0.166377 0.250430 Al\n0.159486 0.910215 0.495084 Si\n0.492684 0.909868 0.644444 Si\n0.081062 0.564954 0.643278 Si\n0.086071 0.569143 0.142206 Si\n0.742498 0.836423 0.994464 Si\n0.747741 0.834833 0.502837 Si\n0.834668 0.739515 0.747949 Si\n0.827283 0.745383 0.249273 Si\n0.429184 0.513432 0.641424 Si\n0.423537 0.515104 0.144060 Si\n0.081403 0.258426 0.996922 Si\n0.091756 0.261385 0.497963 Si\n0.510318 0.430225 0.890279 Si\n0.522001 0.439229 0.395456 Si\n0.924242 0.487038 0.892774 Si\n0.919432 0.486594 0.399133 Si\n0.253390 0.086875 0.751361 Si\n0.565913 0.075111 0.885572 Si\n0.613667 0.949688 0.514794 N\n0.608320 0.955492 0.998321 N\n0.042942 0.660433 0.511964 N\n0.030256 0.645342 0.012463 N\n0.989850 0.006751 0.001067 N\n0.005367 0.986246 0.748809 N\n0.000837 0.003986 0.501761 N\n0.331208 0.666944 0.669816 N\n0.321808 0.653928 0.177479 N\n0.680280 0.682727 0.627426 N\n0.674763 0.680105 0.122128 N\n0.686786 0.677270 0.874878 N\n0.687242 0.690256 0.376178 N\n0.015735 0.327312 0.620834 N\n0.993412 0.323710 0.118581 N\n0.349557 0.390535 0.506008 N\n0.345203 0.384910 0.008583 N\n0.418779 0.356629 0.251961 N\n0.390388 0.343272 0.754093 N\n0.952480 0.602003 0.757819 N\n0.936156 0.591910 0.253163 N\n0.665844 0.331239 0.922718 N\n0.674944 0.351238 0.425565 N\n0.325166 0.009422 0.869076 N\n0.312479 0.999335 0.384441 N\n0.003175 0.322563 0.876337 N\n0.007912 0.327805 0.379789 N\n0.645570 0.044638 0.753198 N\n0.654165 0.078430 0.248022 N\n0.992211 0.984264 0.241166 N\n0.311324 0.990335 0.626622 O\n0.330235 0.011777 0.119661 O\n",
"nsites": 57,
"nelements": 5,
"elements": [
"Y",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Y",
"density": 3.202186401287651,
"density_atomic": 0.09095226871739899,
"volume": 626.7023440295559,
"volume_molar": 6.621210053277072,
"formula_full": "Y1 Al6 Si18 N30 O2",
"formula_reduced": "YAl6Si18(N15O)2",
"formula_anonymous": "AB2C6D18E30",
"energy": -466.70674936,
"energy_per_atom": -8.187837708070175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.50274936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0151438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.017000Z",
"spacegroup": 1
},
{
"id": "mp-1023122",
"created_at": "2022-09-04T14:42:11.244310Z",
"structure_string": "Ce1 Y1 Mg6\n1.0\n6.665185 0.112395 0.000000\n-3.235256 5.828416 0.000000\n0.000000 0.000000 5.249424\nCe Y Mg\n1 1 6\ndirect\n0.340844 0.159156 0.750000 Ce\n0.163375 0.336625 0.250000 Y\n0.154021 0.829788 0.250000 Mg\n0.670212 0.345979 0.250000 Mg\n0.656844 0.843156 0.250000 Mg\n0.334718 0.661101 0.750000 Mg\n0.838899 0.165282 0.750000 Mg\n0.841087 0.658913 0.750000 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Y",
"Mg"
],
"chemical_system": "Ce-Mg-Y",
"density": 3.0240439967999766,
"density_atomic": 0.038865954364543445,
"volume": 205.83567625701284,
"volume_molar": 15.494642698119016,
"formula_full": "Ce1 Y1 Mg6",
"formula_reduced": "CeYMg6",
"formula_anonymous": "ABC6",
"energy": -21.48507895,
"energy_per_atom": -2.68563486875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.48507895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0622611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.846000Z",
"spacegroup": 38
},
{
"id": "mp-1213774",
"created_at": "2022-09-04T14:42:11.348994Z",
"structure_string": "Cs8 Mo4 O32\n1.0\n9.244862 0.000000 0.000000\n0.000000 7.304056 0.000000\n0.000000 6.412375 12.604009\nCs Mo O\n8 4 32\ndirect\n0.815879 0.663884 0.087418 Cs\n0.184121 0.336116 0.912582 Cs\n0.315879 0.336116 0.412582 Cs\n0.684121 0.663884 0.587418 Cs\n0.982234 0.995373 0.266632 Cs\n0.017766 0.004627 0.733368 Cs\n0.482234 0.004627 0.233368 Cs\n0.517766 0.995373 0.766632 Cs\n0.279216 0.672519 0.091587 Mo\n0.720784 0.327481 0.908413 Mo\n0.779216 0.327481 0.408413 Mo\n0.220784 0.672519 0.591587 Mo\n0.137496 0.709484 0.188019 O\n0.862504 0.290516 0.811981 O\n0.637496 0.290516 0.311981 O\n0.362504 0.709484 0.688019 O\n0.481683 0.776306 0.082228 O\n0.518317 0.223694 0.917772 O\n0.981683 0.223694 0.417772 O\n0.018317 0.776306 0.582228 O\n0.238026 0.838662 0.433810 O\n0.761974 0.161338 0.566190 O\n0.738026 0.161338 0.066190 O\n0.261974 0.838662 0.933810 O\n0.342011 0.420670 0.081344 O\n0.657989 0.579330 0.918656 O\n0.842011 0.579330 0.418656 O\n0.157989 0.420670 0.581344 O\n0.206995 0.908039 0.115164 O\n0.793005 0.091961 0.884836 O\n0.706995 0.091961 0.384836 O\n0.293005 0.908039 0.615164 O\n0.231583 0.371225 0.165862 O\n0.768417 0.628775 0.834138 O\n0.731583 0.628775 0.334138 O\n0.268417 0.371225 0.665862 O\n0.372521 0.720876 0.480803 O\n0.627479 0.279124 0.519197 O\n0.872521 0.279124 0.019197 O\n0.127479 0.720876 0.980803 O\n0.441909 0.630706 0.192239 O\n0.558091 0.369294 0.807761 O\n0.941909 0.369294 0.307761 O\n0.058091 0.630706 0.692239 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Cs",
"Mo",
"O"
],
"chemical_system": "Cs-Mo-O",
"density": 3.822142254376959,
"density_atomic": 0.051698678843908615,
"volume": 851.085578663376,
"volume_molar": 11.648538985265688,
"formula_full": "Cs8 Mo4 O32",
"formula_reduced": "Cs2MoO8",
"formula_anonymous": "AB2C8",
"energy": -254.98386076,
"energy_per_atom": -5.795087744545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.02386076,
"band_gap": 1.9751,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.634000Z",
"spacegroup": 14
},
{
"id": "mp-1222078",
"created_at": "2022-09-04T14:42:11.360978Z",
"structure_string": "Mn4 Cu8 Te8\n1.0\n0.000000 6.046225 6.046225\n6.046225 0.000000 6.046225\n6.046225 6.046225 0.000000\nMn Cu Te\n4 8 8\ndirect\n0.622553 0.125816 0.125816 Mn\n0.125816 0.622553 0.125816 Mn\n0.125816 0.125816 0.622553 Mn\n0.125816 0.125816 0.125816 Mn\n0.251637 0.251637 0.748363 Cu\n0.748363 0.748363 0.251637 Cu\n0.251637 0.748363 0.251637 Cu\n0.748363 0.251637 0.748363 Cu\n0.748363 0.251637 0.251637 Cu\n0.251637 0.748363 0.748363 Cu\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Cu\n0.382338 0.872554 0.872554 Te\n0.872554 0.382338 0.872554 Te\n0.872554 0.872554 0.382338 Te\n0.872554 0.872554 0.872554 Te\n0.889977 0.370008 0.370008 Te\n0.370008 0.889977 0.370008 Te\n0.370008 0.370008 0.889977 Te\n0.370008 0.370008 0.370008 Te\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"Te"
],
"chemical_system": "Cu-Mn-Te",
"density": 6.56955838551838,
"density_atomic": 0.045242551140672514,
"volume": 442.0617205650952,
"volume_molar": 13.310789529253947,
"formula_full": "Mn4 Cu8 Te8",
"formula_reduced": "Mn(CuTe)2",
"formula_anonymous": "AB2C2",
"energy": -99.12950457,
"energy_per_atom": -4.9564752284999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.75350457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.440727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.706000Z",
"spacegroup": 216
},
{
"id": "mp-978094",
"created_at": "2022-09-04T14:42:11.368909Z",
"structure_string": "Nd1 Ho3\n1.0\n5.049127 0.000000 0.000000\n0.000000 5.049127 0.000000\n0.000000 0.000000 5.049127\nNd Ho\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Ho"
],
"chemical_system": "Ho-Nd",
"density": 8.243724556181451,
"density_atomic": 0.031074997872503746,
"volume": 128.72084549808903,
"volume_molar": 19.37937625839261,
"formula_full": "Nd1 Ho3",
"formula_reduced": "NdHo3",
"formula_anonymous": "AB3",
"energy": -18.42791469,
"energy_per_atom": -4.6069786725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.42791469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.687000Z",
"spacegroup": 221
},
{
"id": "mp-556877",
"created_at": "2022-09-04T14:42:11.377919Z",
"structure_string": "Ba7 Ru4 Br2 O15\n1.0\n17.896262 -2.948922 0.000000\n17.896262 2.948922 0.000000\n17.410343 0.000000 5.084515\nBa Ru Br O\n7 4 2 15\ndirect\n0.081412 0.081412 0.081412 Ba\n0.208528 0.208528 0.208528 Ba\n0.791472 0.791472 0.791472 Ba\n0.918588 0.918588 0.918588 Ba\n0.712748 0.712748 0.712748 Ba\n0.287252 0.287252 0.287252 Ba\n0.000000 0.000000 0.000000 Ba\n0.405098 0.405098 0.405098 Ru\n0.646764 0.646764 0.646764 Ru\n0.594902 0.594902 0.594902 Ru\n0.353236 0.353236 0.353236 Ru\n0.856286 0.856286 0.856286 Br\n0.143714 0.143714 0.143714 Br\n0.320682 0.772843 0.772843 O\n0.772843 0.320682 0.772843 O\n0.899210 0.415917 0.415917 O\n0.227157 0.679318 0.227157 O\n0.415917 0.899210 0.415917 O\n0.584083 0.100790 0.584083 O\n0.772843 0.772843 0.320682 O\n0.000000 0.500000 0.500000 O\n0.100790 0.584083 0.584083 O\n0.679318 0.227157 0.227157 O\n0.584083 0.584083 0.100790 O\n0.227157 0.227157 0.679318 O\n0.415917 0.415917 0.899210 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Ru",
"Br",
"O"
],
"chemical_system": "Ba-Br-O-Ru",
"density": 5.462345977992414,
"density_atomic": 0.05217385034612748,
"volume": 536.6673115793582,
"volume_molar": 11.542450327220262,
"formula_full": "Ba7 Ru4 Br2 O15",
"formula_reduced": "Ba7Ru4Br2O15",
"formula_anonymous": "A2B4C7D15",
"energy": -193.99231654,
"energy_per_atom": -6.928297019285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.61931654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.024259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.316000Z",
"spacegroup": 166
},
{
"id": "mp-1195983",
"created_at": "2022-09-04T14:42:11.426040Z",
"structure_string": "K4 Zn2 Cr4 H8 O20\n1.0\n2.874038 7.555024 0.000000\n-2.874038 7.555024 0.000000\n0.000000 5.300767 11.356223\nK Zn Cr H O\n4 2 4 8 20\ndirect\n0.687849 0.050470 0.543959 K\n0.312151 0.949530 0.456041 K\n0.949530 0.312151 0.956041 K\n0.050470 0.687849 0.043959 K\n0.845415 0.154585 0.750000 Zn\n0.154585 0.845415 0.250000 Zn\n0.456036 0.770733 0.790151 Cr\n0.543964 0.229267 0.209849 Cr\n0.229267 0.543964 0.709849 Cr\n0.770733 0.456036 0.290151 Cr\n0.666577 0.943451 0.866446 H\n0.333423 0.056549 0.133554 H\n0.056549 0.333423 0.633554 H\n0.943451 0.666577 0.366446 H\n0.511557 0.188173 0.910403 H\n0.488443 0.811827 0.089597 H\n0.811827 0.488443 0.589597 H\n0.188173 0.511557 0.410403 H\n0.520422 0.813846 0.644915 O\n0.479578 0.186154 0.355085 O\n0.186154 0.479578 0.855085 O\n0.813846 0.520422 0.144915 O\n0.554248 0.838007 0.844064 O\n0.445752 0.161993 0.155936 O\n0.161993 0.445752 0.655936 O\n0.838007 0.554248 0.344064 O\n0.533851 0.389078 0.659624 O\n0.466149 0.610922 0.340376 O\n0.610922 0.466149 0.840376 O\n0.389078 0.533851 0.159624 O\n0.858966 0.042837 0.164305 O\n0.141034 0.957163 0.835695 O\n0.957163 0.141034 0.335695 O\n0.042837 0.858966 0.664305 O\n0.687010 0.027663 0.892879 O\n0.312990 0.972337 0.107121 O\n0.972337 0.312990 0.607121 O\n0.027663 0.687010 0.392879 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"K",
"Zn",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-K-O-Zn",
"density": 2.771960615712618,
"density_atomic": 0.07705331620973359,
"volume": 493.16501701973124,
"volume_molar": 7.815550395791097,
"formula_full": "K4 Zn2 Cr4 H8 O20",
"formula_reduced": "K2ZnCr2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -236.66296546,
"energy_per_atom": -6.227972775263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.92696546,
"band_gap": 2.696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.684000Z",
"spacegroup": 15
},
{
"id": "mp-1222573",
"created_at": "2022-09-04T14:42:11.256587Z",
"structure_string": "Li2 Ta12 O30\n1.0\n3.885275 0.000000 0.000000\n0.000000 9.062320 0.000000\n0.000000 0.000000 17.033788\nLi Ta O\n2 12 30\ndirect\n0.500000 0.047077 0.382693 Li\n0.500000 0.952923 0.882693 Li\n0.000000 0.802064 0.439597 Ta\n0.000000 0.179180 0.556165 Ta\n0.000000 0.820820 0.056165 Ta\n0.000000 0.197936 0.939597 Ta\n0.000000 0.688611 0.251559 Ta\n0.000000 0.311389 0.751559 Ta\n0.000000 0.052693 0.244905 Ta\n0.000000 0.947307 0.744905 Ta\n0.000000 0.388608 0.369598 Ta\n0.000000 0.594938 0.632834 Ta\n0.000000 0.405062 0.132834 Ta\n0.000000 0.611392 0.869598 Ta\n0.000000 0.329591 0.477555 O\n0.000000 0.658741 0.526195 O\n0.000000 0.341259 0.026195 O\n0.000000 0.670409 0.977555 O\n0.500000 0.829613 0.437889 O\n0.500000 0.173605 0.563685 O\n0.500000 0.826395 0.063685 O\n0.500000 0.170387 0.937889 O\n0.500000 0.688449 0.247903 O\n0.500000 0.311551 0.747903 O\n0.000000 0.182700 0.337930 O\n0.000000 0.798210 0.665908 O\n0.000000 0.201790 0.165908 O\n0.000000 0.817300 0.837930 O\n0.000000 0.455637 0.247439 O\n0.000000 0.544363 0.747439 O\n0.000000 0.619245 0.368775 O\n0.000000 0.382818 0.629876 O\n0.000000 0.617182 0.129876 O\n0.000000 0.380755 0.868775 O\n0.000000 0.875609 0.325770 O\n0.000000 0.124332 0.675394 O\n0.000000 0.875668 0.175394 O\n0.000000 0.124391 0.825770 O\n0.500000 0.050787 0.257860 O\n0.500000 0.949213 0.757860 O\n0.000000 0.003741 0.490296 O\n0.000000 0.996259 0.990296 O\n0.500000 0.402484 0.366173 O\n0.500000 0.597516 0.866173 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Ta",
"O"
],
"chemical_system": "Li-O-Ta",
"density": 7.379259625741073,
"density_atomic": 0.07336354041759068,
"volume": 599.7529528911604,
"volume_molar": 8.208628871673218,
"formula_full": "Li2 Ta12 O30",
"formula_reduced": "LiTa6O15",
"formula_anonymous": "AB6C15",
"energy": -434.54270119000006,
"energy_per_atom": -9.87597048159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.9327011900001,
"band_gap": 1.1576999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.680000Z",
"spacegroup": 26
},
{
"id": "mp-1217522",
"created_at": "2022-09-04T14:42:11.259525Z",
"structure_string": "Tb4 Ta4 Ti4 O24\n1.0\n5.250565 0.000000 0.000000\n0.000000 7.453330 0.000000\n0.000000 0.000000 11.090216\nTb Ta Ti O\n4 4 4 24\ndirect\n0.454924 0.748495 0.955523 Tb\n0.045076 0.748495 0.455523 Tb\n0.545076 0.248495 0.044477 Tb\n0.954924 0.248495 0.544477 Tb\n0.460488 0.507097 0.643644 Ta\n0.539512 0.007097 0.356356 Ta\n0.960488 0.007097 0.856356 Ta\n0.039512 0.507097 0.143644 Ta\n0.037086 0.991923 0.142287 Ti\n0.962914 0.491923 0.857713 Ti\n0.537086 0.491923 0.357713 Ti\n0.462914 0.991923 0.642287 Ti\n0.240554 0.042247 0.972524 O\n0.263424 0.458296 0.474435 O\n0.759446 0.542247 0.027476 O\n0.736576 0.958296 0.525565 O\n0.763424 0.958296 0.025565 O\n0.740554 0.542247 0.527476 O\n0.236576 0.458296 0.974435 O\n0.259446 0.042247 0.472524 O\n0.174916 0.752346 0.117768 O\n0.325084 0.752346 0.617768 O\n0.825084 0.252346 0.882232 O\n0.674916 0.252346 0.382232 O\n0.620961 0.566518 0.792334 O\n0.883737 0.934457 0.289609 O\n0.379039 0.066518 0.207666 O\n0.116263 0.434457 0.710391 O\n0.383737 0.434457 0.210391 O\n0.120961 0.066518 0.707666 O\n0.616263 0.934457 0.789609 O\n0.879039 0.566518 0.292334 O\n0.060596 0.748622 0.855972 O\n0.439404 0.748622 0.355972 O\n0.939404 0.248622 0.144028 O\n0.560596 0.248622 0.644028 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Tb",
"Ta",
"Ti",
"O"
],
"chemical_system": "O-Ta-Tb-Ti",
"density": 7.403237281167255,
"density_atomic": 0.08294803579800925,
"volume": 434.0066603586049,
"volume_molar": 7.260136665158419,
"formula_full": "Tb4 Ta4 Ti4 O24",
"formula_reduced": "TbTaTiO6",
"formula_anonymous": "ABCD6",
"energy": -348.01914787,
"energy_per_atom": -9.667198551944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.53114787,
"band_gap": 3.1535,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.437000Z",
"spacegroup": 33
}
]
}