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=chemical_system&page=1755",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=1753",
"results": [
{
"id": "mp-1521621",
"created_at": "2022-09-04T14:43:05.238855Z",
"structure_string": "Ba2 Gd2 Nb2 Sn2 O12\n1.0\n5.960682 -0.029843 0.017100\n-0.033117 6.021704 0.030562\n0.022629 0.040959 8.549093\nBa Gd Nb Sn O\n2 2 2 2 12\ndirect\n0.505636 0.522397 0.251417 Ba\n0.494364 0.477603 0.748583 Ba\n0.000000 0.500000 -0.000000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.000000 -0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.004317 0.018310 0.252414 Sn\n0.995683 0.981690 0.747586 Sn\n0.231935 0.195597 0.944686 O\n0.277486 0.691653 0.517522 O\n0.768065 0.804403 0.055314 O\n0.722514 0.308347 0.482478 O\n0.309202 0.727016 0.973288 O\n0.190340 0.223195 0.547427 O\n0.690798 0.272984 0.026712 O\n0.809660 0.776805 0.452573 O\n0.400623 0.004196 0.233675 O\n0.056620 0.463443 0.266660 O\n0.599377 0.995804 0.766325 O\n0.943380 0.536557 0.733340 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Gd",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Gd-Nb-O-Sn",
"density": 6.517828884997251,
"density_atomic": 0.06518091856127434,
"volume": 306.83826557612394,
"volume_molar": 9.239116129268405,
"formula_full": "Ba2 Gd2 Nb2 Sn2 O12",
"formula_reduced": "BaGdNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -179.17089566,
"energy_per_atom": -8.958544783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.92689566,
"band_gap": 1.6839,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.893000Z",
"spacegroup": 2
},
{
"id": "mp-1521784",
"created_at": "2022-09-04T14:45:56.741952Z",
"structure_string": "Ba4 Gd4 Nb4 Sn4 O24\n1.0\n8.445895 0.000000 0.000000\n0.000000 8.525356 0.000000\n0.000000 0.000000 8.535883\nBa Gd Nb Sn O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.750000 0.250000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.250000 Nb\n0.750000 0.250000 0.750000 Nb\n0.250000 0.750000 0.750000 Nb\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n-0.000000 0.500000 0.000000 Sn\n0.015626 0.214160 0.274405 O\n0.984374 0.785840 0.274405 O\n0.984374 0.214160 0.725595 O\n0.015626 0.785840 0.725595 O\n0.281336 0.016281 0.203100 O\n0.281336 0.983719 0.796900 O\n0.718664 0.983719 0.203100 O\n0.718664 0.016281 0.796900 O\n0.214198 0.292220 0.016152 O\n0.785802 0.292220 0.983848 O\n0.214198 0.707780 0.983848 O\n0.785802 0.707780 0.016152 O\n0.484374 0.285840 0.225595 O\n0.515626 0.714160 0.225595 O\n0.515626 0.285840 0.774405 O\n0.484374 0.714160 0.774405 O\n0.218664 0.483719 0.296900 O\n0.218664 0.516281 0.703100 O\n0.781336 0.516281 0.296900 O\n0.781336 0.483719 0.703100 O\n0.285802 0.207780 0.483848 O\n0.714198 0.207780 0.516152 O\n0.285802 0.792220 0.516152 O\n0.714198 0.792220 0.483848 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Gd",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Gd-Nb-O-Sn",
"density": 6.507824231281921,
"density_atomic": 0.06508086798760036,
"volume": 614.6199526352516,
"volume_molar": 9.253319671685045,
"formula_full": "Ba4 Gd4 Nb4 Sn4 O24",
"formula_reduced": "BaGdNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -358.12970917,
"energy_per_atom": -8.95324272925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.64170917,
"band_gap": 1.7018999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.576000Z",
"spacegroup": 48
},
{
"id": "mp-1522918",
"created_at": "2022-09-04T14:44:26.665802Z",
"structure_string": "Ba4 Sr4 Gd4 Nb4 O24\n1.0\n8.499589 0.000000 0.000000\n0.000000 8.503685 0.000000\n0.000000 0.000000 8.516989\nBa Sr Gd Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.749179 0.747444 0.749851 Gd\n0.250821 0.252556 0.749851 Gd\n0.250821 0.747444 0.250149 Gd\n0.749179 0.252556 0.250149 Gd\n0.249517 0.253342 0.250821 Nb\n0.750483 0.746658 0.250821 Nb\n0.750483 0.253342 0.749179 Nb\n0.249517 0.746658 0.749179 Nb\n0.014836 0.226035 0.275113 O\n0.985164 0.773965 0.275113 O\n0.985164 0.226035 0.724887 O\n0.014836 0.773965 0.724887 O\n0.272582 0.016540 0.224012 O\n0.272582 0.983460 0.775988 O\n0.727418 0.983460 0.224012 O\n0.727418 0.016540 0.775988 O\n0.216975 0.283740 0.015384 O\n0.783025 0.283740 0.984616 O\n0.216975 0.716260 0.984616 O\n0.783025 0.716260 0.015384 O\n0.483476 0.288860 0.215126 O\n0.516524 0.711140 0.215126 O\n0.516524 0.288860 0.784874 O\n0.483476 0.711140 0.784874 O\n0.216456 0.485203 0.290273 O\n0.216456 0.514797 0.709727 O\n0.783544 0.514797 0.290273 O\n0.783544 0.485203 0.709727 O\n0.288680 0.219365 0.483885 O\n0.711320 0.219365 0.516115 O\n0.288680 0.780635 0.516115 O\n0.711320 0.780635 0.483885 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Gd",
"Nb",
"O"
],
"chemical_system": "Ba-Gd-Nb-O-Sr",
"density": 6.162116505983646,
"density_atomic": 0.0649783703145132,
"volume": 615.5894616376032,
"volume_molar": 9.267915970885669,
"formula_full": "Ba4 Sr4 Gd4 Nb4 O24",
"formula_reduced": "BaSrGdNbO6",
"formula_anonymous": "ABCDE6",
"energy": -366.53656614,
"energy_per_atom": -9.1634141535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.04856614,
"band_gap": 2.801,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.569000Z",
"spacegroup": 16
},
{
"id": "mp-1522933",
"created_at": "2022-09-04T14:48:26.534536Z",
"structure_string": "Ba1 Sr1 Gd1 Nb1 O6\n1.0\n0.000000 -4.280521 -4.280521\n4.280521 0.000000 -4.280521\n4.280521 -4.280521 0.000000\nBa Sr Gd Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Nb\n0.735651 0.264349 0.264349 O\n0.264349 0.735651 0.735651 O\n0.735651 0.264349 0.735651 O\n0.264349 0.735651 0.264349 O\n0.735651 0.735651 0.264349 O\n0.264349 0.264349 0.735651 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Gd",
"Nb",
"O"
],
"chemical_system": "Ba-Gd-Nb-O-Sr",
"density": 6.045624909500453,
"density_atomic": 0.06374998813649635,
"volume": 156.86277428928776,
"volume_molar": 9.446497067741998,
"formula_full": "Ba1 Sr1 Gd1 Nb1 O6",
"formula_reduced": "BaSrGdNbO6",
"formula_anonymous": "ABCDE6",
"energy": -91.33214481,
"energy_per_atom": -9.133214481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.21014481,
"band_gap": 2.6155000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.852000Z",
"spacegroup": 216
},
{
"id": "mp-1522883",
"created_at": "2022-09-04T14:47:25.926907Z",
"structure_string": "Ba2 Sr2 Gd2 Nb2 O12\n1.0\n5.991328 -0.012349 -0.011402\n-0.014870 6.026401 -0.015155\n-0.019135 -0.024062 8.495671\nBa Sr Gd Nb O\n2 2 2 2 12\ndirect\n0.506096 0.526205 0.250028 Ba\n0.493904 0.473795 0.749972 Ba\n0.994213 0.032470 0.250907 Sr\n0.005787 0.967530 0.749093 Sr\n-0.000000 0.500000 -0.000000 Gd\n0.500000 -0.000000 0.500000 Gd\n0.500000 -0.000000 -0.000000 Nb\n-0.000000 0.500000 0.500000 Nb\n0.230272 0.198077 0.961134 O\n0.264321 0.704916 0.533868 O\n0.769728 0.801923 0.038866 O\n0.735679 0.295084 0.466132 O\n0.297055 0.734354 0.964178 O\n0.195538 0.227294 0.537572 O\n0.702945 0.265646 0.035822 O\n0.804462 0.772706 0.462428 O\n0.423479 0.991792 0.233664 O\n0.061558 0.478226 0.265830 O\n0.576521 0.008208 0.766336 O\n0.938442 0.521774 0.734170 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Gd",
"Nb",
"O"
],
"chemical_system": "Ba-Gd-Nb-O-Sr",
"density": 6.183287672549032,
"density_atomic": 0.06520161632093649,
"volume": 306.7408620908363,
"volume_molar": 9.23618324177382,
"formula_full": "Ba2 Sr2 Gd2 Nb2 O12",
"formula_reduced": "BaSrGdNbO6",
"formula_anonymous": "ABCDE6",
"energy": -183.33472856,
"energy_per_atom": -9.166736428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.09072856,
"band_gap": 2.7823,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.088000Z",
"spacegroup": 2
},
{
"id": "mp-19332",
"created_at": "2022-09-04T14:48:24.546291Z",
"structure_string": "Ba1 Gd2 Ni1 O5\n1.0\n-1.917250 2.936768 5.781887\n1.917250 -2.936768 5.781887\n1.917250 2.936768 -5.781887\nBa Gd Ni O\n1 2 1 5\ndirect\n0.500000 0.000000 0.500000 Ba\n0.796570 0.796570 0.000000 Gd\n0.203430 0.203430 0.000000 Gd\n0.000000 0.500000 0.500000 Ni\n0.093672 0.352288 0.741385 O\n0.906328 0.647712 0.258615 O\n0.389097 0.647712 0.741385 O\n0.610903 0.352288 0.258615 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Ni",
"O"
],
"chemical_system": "Ba-Gd-Ni-O",
"density": 7.530153333522123,
"density_atomic": 0.0691137619333015,
"volume": 130.2200856710055,
"volume_molar": 8.713374285445047,
"formula_full": "Ba1 Gd2 Ni1 O5",
"formula_reduced": "BaGd2NiO5",
"formula_anonymous": "ABC2D5",
"energy": -88.21530755,
"energy_per_atom": -9.80170083888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.23930755,
"band_gap": 0.9400000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:29.884000Z",
"spacegroup": 71
},
{
"id": "mp-17143",
"created_at": "2022-09-04T14:47:18.044392Z",
"structure_string": "Ba4 Gd8 O16\n1.0\n3.539525 0.000000 0.000000\n0.000000 10.600701 0.000000\n0.000000 0.000000 12.357426\nBa Gd O\n4 8 16\ndirect\n0.750000 0.252972 0.851615 Ba\n0.250000 0.747028 0.148385 Ba\n0.750000 0.752972 0.648385 Ba\n0.250000 0.247028 0.351615 Ba\n0.250000 0.575010 0.388671 Gd\n0.750000 0.424990 0.611329 Gd\n0.250000 0.075010 0.111329 Gd\n0.750000 0.924990 0.888671 Gd\n0.750000 0.922499 0.389967 Gd\n0.250000 0.077501 0.610033 Gd\n0.750000 0.422499 0.110033 Gd\n0.250000 0.577501 0.889967 Gd\n0.250000 0.571075 0.574516 O\n0.750000 0.428925 0.425484 O\n0.250000 0.071075 0.925484 O\n0.750000 0.928925 0.074516 O\n0.250000 0.481697 0.217143 O\n0.750000 0.518303 0.782857 O\n0.250000 0.981697 0.282857 O\n0.750000 0.018303 0.717143 O\n0.250000 0.882876 0.518909 O\n0.750000 0.117124 0.481091 O\n0.250000 0.382876 0.981091 O\n0.750000 0.617124 0.018909 O\n0.750000 0.709749 0.337086 O\n0.250000 0.290251 0.662914 O\n0.750000 0.209749 0.162914 O\n0.250000 0.790251 0.837086 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Gd",
"O"
],
"chemical_system": "Ba-Gd-O",
"density": 7.389304291359748,
"density_atomic": 0.06038797180958984,
"volume": 463.66849491629216,
"volume_molar": 9.972417651297343,
"formula_full": "Ba4 Gd8 O16",
"formula_reduced": "BaGd2O4",
"formula_anonymous": "AB2C4",
"energy": -300.41035695,
"energy_per_atom": -10.728941319642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.41835695,
"band_gap": 2.8146000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 55.9985333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.209000Z",
"spacegroup": 62
},
{
"id": "mp-1205929",
"created_at": "2022-09-04T14:44:00.013819Z",
"structure_string": "Ba2 Gd1 Pa1 O6\n1.0\n-4.464528 -4.464528 0.000000\n-4.464528 0.000000 -4.464528\n0.000000 -4.464528 -4.464528\nBa Gd Pa O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Pa\n0.755855 0.755855 0.244145 O\n0.244145 0.244145 0.755855 O\n0.755855 0.244145 0.755855 O\n0.244145 0.755855 0.244145 O\n0.244145 0.755855 0.755855 O\n0.755855 0.244145 0.244145 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Pa",
"O"
],
"chemical_system": "Ba-Gd-O-Pa",
"density": 7.081051660878934,
"density_atomic": 0.056187971202775105,
"volume": 177.974035828973,
"volume_molar": 10.717846953873586,
"formula_full": "Ba2 Gd1 Pa1 O6",
"formula_reduced": "Ba2GdPaO6",
"formula_anonymous": "ABC2D6",
"energy": -94.17724719,
"energy_per_atom": -9.417724719,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.05524719,
"band_gap": 3.1597,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.568000Z",
"spacegroup": 225
},
{
"id": "mp-505438",
"created_at": "2022-09-04T14:41:11.516582Z",
"structure_string": "Ba2 Gd4 Pd2 O10\n1.0\n6.670092 0.000000 0.000000\n0.000000 6.670092 0.000000\n0.000000 0.000000 5.948659\nBa Gd Pd O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.174644 0.325356 0.500000 Gd\n0.825356 0.674644 0.500000 Gd\n0.325356 0.825356 0.500000 Gd\n0.674644 0.174644 0.500000 Gd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.858735 0.358735 0.255947 O\n0.358735 0.141265 0.255947 O\n0.358735 0.141265 0.744053 O\n0.641265 0.858735 0.744053 O\n0.858735 0.358735 0.744053 O\n0.141265 0.641265 0.255947 O\n0.500000 0.500000 0.500000 O\n0.141265 0.641265 0.744053 O\n0.000000 0.000000 0.500000 O\n0.641265 0.858735 0.255947 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Pd",
"O"
],
"chemical_system": "Ba-Gd-O-Pd",
"density": 8.009088846588973,
"density_atomic": 0.06801266344713852,
"volume": 264.656596105667,
"volume_molar": 8.854440415615525,
"formula_full": "Ba2 Gd4 Pd2 O10",
"formula_reduced": "BaGd2PdO5",
"formula_anonymous": "ABC2D5",
"energy": -174.25508786,
"energy_per_atom": -9.680838214444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.38508786,
"band_gap": 0.0275000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.799000Z",
"spacegroup": 127
},
{
"id": "mp-19750",
"created_at": "2022-09-04T14:46:07.738494Z",
"structure_string": "Ba2 Gd4 Pt2 O10\n1.0\n6.689019 0.000000 0.000000\n0.000000 6.689019 0.000000\n0.000000 0.000000 5.962721\nBa Gd Pt O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.824503 0.675497 0.500000 Gd\n0.675497 0.175497 0.500000 Gd\n0.324503 0.824503 0.500000 Gd\n0.175497 0.324503 0.500000 Gd\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.139943 0.639943 0.258051 O\n0.860057 0.360057 0.258051 O\n0.360057 0.139943 0.258051 O\n0.639943 0.860057 0.258051 O\n0.139943 0.639943 0.741949 O\n0.639943 0.860057 0.741949 O\n0.860057 0.360057 0.741949 O\n0.360057 0.139943 0.741949 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Pt",
"O"
],
"chemical_system": "Ba-Gd-O-Pt",
"density": 9.04876258521547,
"density_atomic": 0.06746882660493292,
"volume": 266.7898777223428,
"volume_molar": 8.92581220548409,
"formula_full": "Ba2 Gd4 Pt2 O10",
"formula_reduced": "BaGd2PtO5",
"formula_anonymous": "ABC2D5",
"energy": -176.00928177,
"energy_per_atom": -9.778293431666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.13928177000005,
"band_gap": 2.0430000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9677086,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.345000Z",
"spacegroup": 127
},
{
"id": "mp-1214941",
"created_at": "2022-09-04T14:48:25.942020Z",
"structure_string": "Ba4 Gd2 Re2 O12\n1.0\n4.933825 0.000000 -3.481435\n0.000000 6.049843 0.000000\n4.942432 0.000000 6.989065\nBa Gd Re O\n4 2 2 12\ndirect\n0.001680 0.488181 0.250180 Ba\n0.998320 0.511819 0.749820 Ba\n0.498320 0.988181 0.249820 Ba\n0.501680 0.011819 0.750180 Ba\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.970564 0.000935 0.267486 O\n0.029436 0.999065 0.732514 O\n0.529436 0.500935 0.232514 O\n0.470564 0.499065 0.767486 O\n0.250700 0.716833 0.015188 O\n0.749300 0.283167 0.984812 O\n0.249300 0.216833 0.484812 O\n0.750700 0.783167 0.515188 O\n0.282877 0.251828 0.016525 O\n0.717123 0.748172 0.983475 O\n0.217123 0.751828 0.483475 O\n0.782877 0.248172 0.516525 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Re",
"O"
],
"chemical_system": "Ba-Gd-O-Re",
"density": 7.5839511014477266,
"density_atomic": 0.06395623552655859,
"volume": 312.71383994598557,
"volume_molar": 9.41603380877418,
"formula_full": "Ba4 Gd2 Re2 O12",
"formula_reduced": "Ba2GdReO6",
"formula_anonymous": "ABC2D6",
"energy": -180.20606424,
"energy_per_atom": -9.010303212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.96206424,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0018273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.831000Z",
"spacegroup": 14
},
{
"id": "mp-1207285",
"created_at": "2022-09-04T14:43:49.958721Z",
"structure_string": "Ba2 Gd1 Re1 O6\n1.0\n0.000000 4.258814 4.258814\n4.258814 0.000000 4.258814\n4.258814 4.258814 0.000000\nBa Gd Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Re\n0.767049 0.232951 0.232951 O\n0.232951 0.767049 0.767049 O\n0.232951 0.767049 0.232951 O\n0.767049 0.232951 0.767049 O\n0.232951 0.232951 0.767049 O\n0.767049 0.767049 0.232951 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Re",
"O"
],
"chemical_system": "Ba-Gd-O-Re",
"density": 7.675675678706948,
"density_atomic": 0.0647297582706128,
"volume": 154.48844962765733,
"volume_molar": 9.30351189451922,
"formula_full": "Ba2 Gd1 Re1 O6",
"formula_reduced": "Ba2GdReO6",
"formula_anonymous": "ABC2D6",
"energy": -90.13609401,
"energy_per_atom": -9.013609401,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.01409401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9969315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.201000Z",
"spacegroup": 225
}
]
}