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_per_atom&page=146",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=144",
"results": [
{
"id": "mp-755086",
"created_at": "2022-09-04T14:43:13.131226Z",
"structure_string": "Ta4 Cr2 N2 O10\n1.0\n4.772607 -0.009935 -0.011330\n-0.009935 4.772607 0.011332\n-0.022142 0.022145 9.217647\nTa Cr N O\n4 2 2 10\ndirect\n0.008442 0.991558 0.326200 Ta\n0.991558 0.008442 0.673800 Ta\n0.485613 0.514388 0.168675 Ta\n0.514387 0.485613 0.831325 Ta\n0.500005 0.499996 0.500000 Cr\n0.999999 0.999997 0.999998 Cr\n0.198771 0.801229 0.169192 N\n0.801228 0.198772 0.830808 N\n0.194858 0.805142 0.497858 O\n0.805141 0.194859 0.502142 O\n0.196143 0.803857 0.829196 O\n0.803856 0.196144 0.170804 O\n0.307848 0.307849 0.000000 O\n0.692152 0.692153 0.000000 O\n0.307278 0.300771 0.332504 O\n0.300770 0.307279 0.667496 O\n0.699229 0.692722 0.332504 O\n0.692721 0.699230 0.667496 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O-Ta",
"density": 8.033946123033148,
"density_atomic": 0.08573297822310824,
"volume": 209.9542133385065,
"volume_molar": 7.024299032664198,
"formula_full": "Ta4 Cr2 N2 O10",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -181.00950666,
"energy_per_atom": -10.056083703333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.41950666,
"band_gap": 0.3509000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.552000Z",
"spacegroup": 12
},
{
"id": "mp-989407",
"created_at": "2022-09-04T14:43:04.186556Z",
"structure_string": "Y2 W2 N6\n1.0\n3.594850 0.000000 0.000000\n0.000000 6.014530 0.000000\n0.000000 0.000000 6.135740\nY W N\n2 2 6\ndirect\n0.000000 0.152790 0.288530 Y\n0.000000 0.847210 0.788530 Y\n0.500000 0.690840 0.318560 W\n0.500000 0.309160 0.818560 W\n0.500000 0.106700 0.585580 N\n0.500000 0.585160 0.695030 N\n0.000000 0.772050 0.416830 N\n0.500000 0.893300 0.085580 N\n0.000000 0.227950 0.916830 N\n0.500000 0.414840 0.195030 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"W",
"N"
],
"chemical_system": "N-W-Y",
"density": 7.879840413344933,
"density_atomic": 0.07537903663324874,
"volume": 132.66287878756367,
"volume_molar": 7.989145296855265,
"formula_full": "Y2 W2 N6",
"formula_reduced": "YWN3",
"formula_anonymous": "ABC3",
"energy": -100.55900034,
"energy_per_atom": -10.055900034,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.39300034,
"band_gap": 1.5150999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.674000Z",
"spacegroup": 26
},
{
"id": "mp-754353",
"created_at": "2022-09-04T14:48:01.135292Z",
"structure_string": "Zr3 N4\n1.0\n8.551067 -1.732638 0.000000\n8.551067 1.732638 0.000000\n8.199995 0.000000 2.980412\nZr N\n3 4\ndirect\n0.777704 0.777704 0.777704 Zr\n0.222296 0.222296 0.222296 Zr\n0.000000 0.000000 0.000000 Zr\n0.378258 0.378258 0.378258 N\n0.132136 0.132136 0.132136 N\n0.867864 0.867864 0.867864 N\n0.621742 0.621742 0.621742 N\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Zr",
"N"
],
"chemical_system": "N-Zr",
"density": 6.199148223698112,
"density_atomic": 0.07926173903478155,
"volume": 88.31499390807295,
"volume_molar": 7.597790350470827,
"formula_full": "Zr3 N4",
"formula_reduced": "Zr3N4",
"formula_anonymous": "A3B4",
"energy": -70.39117145,
"energy_per_atom": -10.055881635714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.94717145,
"band_gap": 0.9844,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.377000Z",
"spacegroup": 166
},
{
"id": "mp-1190293",
"created_at": "2022-09-04T14:40:36.686137Z",
"structure_string": "U4 Cr4 C8\n1.0\n0.000000 -3.138405 0.000000\n-5.472263 0.000000 0.000000\n0.000000 0.000000 -10.715896\nU Cr C\n4 4 8\ndirect\n0.750000 0.421473 0.641361 U\n0.750000 0.921473 0.858639 U\n0.250000 0.578527 0.358639 U\n0.250000 0.078527 0.141361 U\n0.750000 0.075817 0.401107 Cr\n0.750000 0.575817 0.098893 Cr\n0.250000 0.924183 0.598893 Cr\n0.250000 0.424183 0.901107 Cr\n0.750000 0.333637 0.254490 C\n0.750000 0.833637 0.245510 C\n0.250000 0.666363 0.745510 C\n0.250000 0.166363 0.754490 C\n0.750000 0.771663 0.510446 C\n0.750000 0.271663 0.989554 C\n0.250000 0.228337 0.489554 C\n0.250000 0.728337 0.010446 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"U",
"Cr",
"C"
],
"chemical_system": "C-Cr-U",
"density": 11.334398644667708,
"density_atomic": 0.0869391808576706,
"volume": 184.03670062401247,
"volume_molar": 6.926843226023642,
"formula_full": "U4 Cr4 C8",
"formula_reduced": "UCrC2",
"formula_anonymous": "ABC2",
"energy": -160.89395016,
"energy_per_atom": -10.055871885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.89395016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069807,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.412000Z",
"spacegroup": 62
},
{
"id": "mp-5308",
"created_at": "2022-09-04T14:39:22.316007Z",
"structure_string": "La4 Ta12 O36\n1.0\n6.620999 0.000000 0.000000\n0.000000 7.754288 0.000000\n0.000000 0.000000 12.678235\nLa Ta O\n4 12 36\ndirect\n0.050721 0.250000 0.473233 La\n0.550721 0.250000 0.026767 La\n0.949279 0.750000 0.526767 La\n0.449279 0.750000 0.973233 La\n0.783291 0.502065 0.284538 Ta\n0.283291 0.997935 0.215462 Ta\n0.216709 0.002065 0.715462 Ta\n0.716709 0.497935 0.784538 Ta\n0.216709 0.497935 0.715462 Ta\n0.716709 0.002065 0.784538 Ta\n0.783291 0.997935 0.284538 Ta\n0.283291 0.502065 0.215462 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.206517 0.750000 0.701570 O\n0.706517 0.750000 0.798430 O\n0.793483 0.250000 0.298430 O\n0.293483 0.250000 0.201570 O\n0.809828 0.750000 0.318054 O\n0.309828 0.750000 0.181946 O\n0.190172 0.250000 0.681946 O\n0.690172 0.250000 0.818054 O\n0.562887 0.750000 0.519609 O\n0.062887 0.750000 0.980391 O\n0.437113 0.250000 0.480391 O\n0.937113 0.250000 0.019609 O\n0.091317 0.479522 0.333079 O\n0.591317 0.020478 0.166921 O\n0.908683 0.979522 0.666921 O\n0.408683 0.520478 0.833079 O\n0.285868 0.473126 0.041831 O\n0.785868 0.026874 0.458169 O\n0.714132 0.973126 0.958169 O\n0.214132 0.526874 0.541831 O\n0.714132 0.526874 0.958169 O\n0.214132 0.973126 0.541831 O\n0.285868 0.026874 0.041831 O\n0.785868 0.473126 0.458169 O\n0.026326 0.468683 0.843719 O\n0.526326 0.031317 0.656281 O\n0.973674 0.968683 0.156281 O\n0.473674 0.531317 0.343719 O\n0.973674 0.531317 0.156281 O\n0.473674 0.968683 0.343719 O\n0.026326 0.031317 0.843719 O\n0.526326 0.468683 0.656281 O\n0.591317 0.479522 0.166921 O\n0.091317 0.020478 0.333079 O\n0.408683 0.979522 0.833079 O\n0.908683 0.520478 0.666921 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"La",
"Ta",
"O"
],
"chemical_system": "La-O-Ta",
"density": 8.426168047553452,
"density_atomic": 0.07988754899206231,
"volume": 650.9149505283578,
"volume_molar": 7.538272028596554,
"formula_full": "La4 Ta12 O36",
"formula_reduced": "LaTa3O9",
"formula_anonymous": "AB3C9",
"energy": -522.90094966,
"energy_per_atom": -10.055787493461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -498.16894966,
"band_gap": 2.6613,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034052,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.316000Z",
"spacegroup": 62
},
{
"id": "mp-1221488",
"created_at": "2022-09-04T14:43:34.170295Z",
"structure_string": "Mo4 C3\n1.0\n9.755507 -1.548491 0.000000\n9.755507 1.548491 0.000000\n9.509715 0.000000 2.670778\nMo C\n4 3\ndirect\n0.878223 0.878223 0.878223 Mo\n0.121777 0.121777 0.121777 Mo\n0.375397 0.375397 0.375397 Mo\n0.624603 0.624603 0.624603 Mo\n0.256023 0.256023 0.256023 C\n0.500000 0.500000 0.500000 C\n0.743977 0.743977 0.743977 C\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Mo",
"C"
],
"chemical_system": "C-Mo",
"density": 8.638872067816726,
"density_atomic": 0.08675044750151849,
"volume": 80.69122640407672,
"volume_molar": 6.941913192891122,
"formula_full": "Mo4 C3",
"formula_reduced": "Mo4C3",
"formula_anonymous": "A3B4",
"energy": -70.38682417,
"energy_per_atom": -10.055260595714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.38682417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.085000Z",
"spacegroup": 166
},
{
"id": "mp-754750",
"created_at": "2022-09-04T14:46:28.158618Z",
"structure_string": "Ta8 Cr4 N4 O20\n1.0\n4.772187 -0.011538 -0.000001\n0.011536 -4.772166 9.212613\n0.023075 -9.544360 -0.000015\nTa Cr N O\n8 4 4 20\ndirect\n0.997364 0.326425 0.335470 Ta\n0.997366 0.326425 0.835469 Ta\n0.997362 0.673576 0.161895 Ta\n0.997365 0.673576 0.661893 Ta\n0.515989 0.168735 0.173629 Ta\n0.515992 0.168736 0.673629 Ta\n0.515991 0.831267 0.842361 Ta\n0.515993 0.831265 0.342363 Ta\n0.496770 0.499994 0.998394 Cr\n0.000280 0.999999 0.000132 Cr\n0.000278 0.999998 0.500135 Cr\n0.496729 0.499993 0.498360 Cr\n0.801706 0.168646 0.316532 N\n0.801706 0.168646 0.816530 N\n0.801706 0.831356 0.985177 N\n0.801707 0.831355 0.485176 N\n0.195368 0.500001 0.847683 O\n0.195367 0.500001 0.347686 O\n0.806616 0.500001 0.153310 O\n0.806615 0.500001 0.653306 O\n0.196502 0.827964 0.684268 O\n0.196499 0.827963 0.184269 O\n0.196502 0.172036 0.012232 O\n0.196499 0.172037 0.512231 O\n0.302749 0.000000 0.343549 O\n0.302749 0.000000 0.843548 O\n0.687095 0.000000 0.151375 O\n0.687095 0.000001 0.651375 O\n0.300910 0.332702 0.180202 O\n0.300909 0.332699 0.680200 O\n0.300911 0.667298 0.012904 O\n0.300909 0.667302 0.512899 O\n0.693101 0.332703 0.984104 O\n0.693099 0.332699 0.484106 O\n0.693101 0.667299 0.816806 O\n0.693099 0.667302 0.316804 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O-Ta",
"density": 8.039676924954692,
"density_atomic": 0.08579413356430877,
"volume": 419.60910967199703,
"volume_molar": 7.019292007286231,
"formula_full": "Ta8 Cr4 N4 O20",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -361.985039,
"energy_per_atom": -10.055139972222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.805039,
"band_gap": 1.3735,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0009329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.367000Z",
"spacegroup": 38
},
{
"id": "mp-778010",
"created_at": "2022-09-04T14:39:13.454392Z",
"structure_string": "La4 Ta8 N4 O20\n1.0\n5.527844 0.000000 0.000000\n0.005100 7.741412 0.000000\n0.079838 0.006335 11.316943\nLa Ta N O\n4 8 4 20\ndirect\n0.446079 0.252215 0.965140 La\n0.950755 0.747598 0.536569 La\n0.043649 0.252329 0.454582 La\n0.551114 0.746241 0.041375 La\n0.962519 0.004101 0.858901 Ta\n0.959819 0.497460 0.859369 Ta\n0.456502 0.003601 0.643225 Ta\n0.458283 0.495494 0.642080 Ta\n0.536195 0.007285 0.356271 Ta\n0.536141 0.504627 0.349843 Ta\n0.049899 0.503468 0.146769 Ta\n0.037012 0.993482 0.142978 Ta\n0.047132 0.249138 0.852281 N\n0.453822 0.248568 0.359563 N\n0.373552 0.555892 0.207625 N\n0.949247 0.750927 0.144486 N\n0.228911 0.964390 0.975973 O\n0.229204 0.535858 0.973325 O\n0.849278 0.750230 0.874671 O\n0.626537 0.447381 0.786397 O\n0.628128 0.051699 0.786174 O\n0.133333 0.941806 0.710795 O\n0.133583 0.557932 0.710741 O\n0.544534 0.750298 0.643497 O\n0.353027 0.249160 0.623687 O\n0.733939 0.465516 0.531393 O\n0.727821 0.033066 0.526248 O\n0.270409 0.962784 0.479020 O\n0.272374 0.536028 0.479206 O\n0.654427 0.749077 0.383677 O\n0.873403 0.443006 0.291789 O\n0.871683 0.055536 0.290435 O\n0.369929 0.944822 0.211307 O\n0.145901 0.248926 0.119915 O\n0.771717 0.464132 0.018558 O\n0.770142 0.035933 0.022133 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"La",
"Ta",
"N",
"O"
],
"chemical_system": "La-N-O-Ta",
"density": 8.157903430601777,
"density_atomic": 0.07433569608155997,
"volume": 484.2895391804949,
"volume_molar": 8.101277148723543,
"formula_full": "La4 Ta8 N4 O20",
"formula_reduced": "LaTa2NO5",
"formula_anonymous": "ABC2D5",
"energy": -361.98069886,
"energy_per_atom": -10.055019412777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.79669886,
"band_gap": 2.0492,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.688000Z",
"spacegroup": 1
},
{
"id": "mp-1102370",
"created_at": "2022-09-04T14:43:59.027688Z",
"structure_string": "Ta8 Co4\n1.0\n2.483746 -4.301974 0.000000\n2.483746 4.301974 0.000000\n0.000000 0.000000 8.999531\nTa Co\n8 4\ndirect\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.652294 0.652294 0.750000 Ta\n0.347706 0.000000 0.750000 Ta\n0.000000 0.347706 0.750000 Ta\n0.347706 0.347706 0.250000 Ta\n0.652294 0.000000 0.250000 Ta\n0.000000 0.652294 0.250000 Ta\n0.666667 0.333333 0.500000 Co\n0.333333 0.666667 0.500000 Co\n0.333333 0.666667 0.000000 Co\n0.666667 0.333333 0.000000 Co\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ta",
"Co"
],
"chemical_system": "Co-Ta",
"density": 14.534157680101218,
"density_atomic": 0.06239595139634721,
"volume": 192.3201703228217,
"volume_molar": 9.651492805593392,
"formula_full": "Ta8 Co4",
"formula_reduced": "Ta2Co",
"formula_anonymous": "AB2",
"energy": -120.65736166,
"energy_per_atom": -10.054780138333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.65736166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017043,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.510000Z",
"spacegroup": 193
},
{
"id": "mp-1213102",
"created_at": "2022-09-04T14:44:16.365952Z",
"structure_string": "Eu2 Nb5 O9\n1.0\n4.196393 0.000000 0.000000\n0.000000 4.196393 0.000000\n0.000000 0.000000 12.167532\nEu Nb O\n2 5 9\ndirect\n0.500000 0.500000 0.169443 Eu\n0.500000 0.500000 0.830557 Eu\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.335500 Nb\n0.000000 0.000000 0.664500 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.322646 O\n0.000000 0.500000 0.677354 O\n0.500000 0.000000 0.322646 O\n0.500000 0.000000 0.677354 O\n0.000000 0.000000 0.162108 O\n0.000000 0.000000 0.837892 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Eu",
"Nb",
"O"
],
"chemical_system": "Eu-Nb-O",
"density": 7.071401721369334,
"density_atomic": 0.07467327135993544,
"volume": 214.26676116649287,
"volume_molar": 8.064653724587012,
"formula_full": "Eu2 Nb5 O9",
"formula_reduced": "Eu2Nb5O9",
"formula_anonymous": "A2B5C9",
"energy": -160.87472954,
"energy_per_atom": -10.05467059625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.69172954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.7887188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.274000Z",
"spacegroup": 123
},
{
"id": "mp-1102210",
"created_at": "2022-09-04T14:43:19.960662Z",
"structure_string": "Dy4 Re8\n1.0\n2.717994 -4.707703 0.000000\n2.717994 4.707703 0.000000\n0.000000 0.000000 8.843781\nDy Re\n4 8\ndirect\n0.333333 0.666667 0.437257 Dy\n0.666667 0.333333 0.562743 Dy\n0.666667 0.333333 0.937257 Dy\n0.333333 0.666667 0.062743 Dy\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.828456 0.171544 0.250000 Re\n0.828456 0.656912 0.250000 Re\n0.343088 0.171544 0.250000 Re\n0.171544 0.828456 0.750000 Re\n0.171544 0.343088 0.750000 Re\n0.656912 0.828456 0.750000 Re\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Dy",
"Re"
],
"chemical_system": "Dy-Re",
"density": 15.698838736399733,
"density_atomic": 0.05302195306449874,
"volume": 226.32135005292162,
"volume_molar": 11.357825225099395,
"formula_full": "Dy4 Re8",
"formula_reduced": "DyRe2",
"formula_anonymous": "AB2",
"energy": -120.65409192,
"energy_per_atom": -10.05450766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.65409192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.795000Z",
"spacegroup": 194
},
{
"id": "mp-27221",
"created_at": "2022-09-04T14:42:03.609525Z",
"structure_string": "Ca2 Hf7 O16\n1.0\n9.021751 -3.178670 0.000000\n9.021751 3.178670 0.000000\n7.901798 0.000000 5.390504\nCa Hf O\n2 7 16\ndirect\n0.333001 0.333001 0.333001 Ca\n0.666999 0.666999 0.666999 Ca\n0.486772 0.742769 0.113105 Hf\n0.742769 0.113105 0.486772 Hf\n0.113105 0.486772 0.742769 Hf\n0.513228 0.257231 0.886895 Hf\n0.257231 0.886895 0.513228 Hf\n0.886895 0.513228 0.257231 Hf\n0.000000 0.000000 0.000000 Hf\n0.589016 0.849515 0.152722 O\n0.849515 0.152722 0.589016 O\n0.152722 0.589016 0.849515 O\n0.410984 0.150485 0.847278 O\n0.150485 0.847278 0.410984 O\n0.847278 0.410984 0.150485 O\n0.328549 0.762447 0.031206 O\n0.762447 0.031206 0.328549 O\n0.031206 0.328549 0.762447 O\n0.762590 0.762590 0.762590 O\n0.237410 0.237410 0.237410 O\n0.574005 0.574005 0.574005 O\n0.425995 0.425995 0.425995 O\n0.968794 0.671451 0.237553 O\n0.237553 0.968794 0.671451 O\n0.671451 0.237553 0.968794 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Ca",
"Hf",
"O"
],
"chemical_system": "Ca-Hf-O",
"density": 8.516097455342116,
"density_atomic": 0.08086197804733831,
"volume": 309.16879111421775,
"volume_molar": 7.447431914755426,
"formula_full": "Ca2 Hf7 O16",
"formula_reduced": "Ca2Hf7O16",
"formula_anonymous": "A2B7C16",
"energy": -251.34036801,
"energy_per_atom": -10.053614720399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.34836801,
"band_gap": 4.3048,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.494000Z",
"spacegroup": 148
}
]
}