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=-formula_reduced&page=11490",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=11488",
"results": [
{
"id": "mp-1517360",
"created_at": "2022-09-04T14:43:01.054328Z",
"structure_string": "Ba1 Dy1 Ti4 O12\n1.0\n5.531941 0.000000 0.000000\n0.000000 5.531941 0.000000\n0.000000 0.000000 7.786219\nBa Dy Ti O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Dy\n-0.000000 0.500000 0.748050 Ti\n0.000000 0.500000 0.251950 Ti\n0.500000 0.000000 0.748050 Ti\n0.500000 -0.000000 0.251950 Ti\n0.241465 0.241465 0.731314 O\n0.241465 0.241465 0.268686 O\n0.758535 0.758535 0.731314 O\n0.758535 0.758535 0.268686 O\n0.758535 0.241465 0.731314 O\n0.758535 0.241465 0.268686 O\n0.241465 0.758535 0.731314 O\n0.241465 0.758535 0.268686 O\n0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"Ti",
"O"
],
"chemical_system": "Ba-Dy-O-Ti",
"density": 4.761799116171715,
"density_atomic": 0.0755424057110506,
"volume": 238.27676429646587,
"volume_molar": 7.971867857948109,
"formula_full": "Ba1 Dy1 Ti4 O12",
"formula_reduced": "BaDyTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -153.58160938,
"energy_per_atom": -8.532311632222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.33760938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.423000Z",
"spacegroup": 123
},
{
"id": "mp-17927",
"created_at": "2022-09-04T14:41:10.665545Z",
"structure_string": "Ba4 Dy8 Te16\n1.0\n4.488724 0.000000 0.000000\n0.000000 13.822188 0.000000\n0.000000 0.000000 16.315293\nBa Dy Te\n4 8 16\ndirect\n0.750000 0.261172 0.830546 Ba\n0.250000 0.738828 0.169454 Ba\n0.750000 0.761172 0.669454 Ba\n0.250000 0.238828 0.330546 Ba\n0.250000 0.080602 0.596529 Dy\n0.750000 0.919398 0.403471 Dy\n0.250000 0.580602 0.903471 Dy\n0.750000 0.419398 0.096529 Dy\n0.750000 0.940503 0.890378 Dy\n0.250000 0.059497 0.109622 Dy\n0.750000 0.440503 0.609622 Dy\n0.250000 0.559497 0.390378 Dy\n0.250000 0.472775 0.215928 Te\n0.750000 0.527225 0.784072 Te\n0.250000 0.972775 0.284072 Te\n0.750000 0.027225 0.715928 Te\n0.250000 0.372706 0.971513 Te\n0.750000 0.627294 0.028487 Te\n0.250000 0.872706 0.528487 Te\n0.750000 0.127294 0.471513 Te\n0.250000 0.295046 0.660776 Te\n0.750000 0.704954 0.339224 Te\n0.250000 0.795046 0.839224 Te\n0.750000 0.204954 0.160776 Te\n0.750000 0.410152 0.423649 Te\n0.250000 0.589848 0.576351 Te\n0.750000 0.910152 0.076351 Te\n0.250000 0.089848 0.923649 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Dy",
"Te"
],
"chemical_system": "Ba-Dy-Te",
"density": 6.382715455454888,
"density_atomic": 0.027660718415282032,
"volume": 1012.2658269255408,
"volume_molar": 21.771454629583587,
"formula_full": "Ba4 Dy8 Te16",
"formula_reduced": "Ba(DyTe2)2",
"formula_anonymous": "AB2C4",
"energy": -144.72348947,
"energy_per_atom": -5.1686960525000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.97148947,
"band_gap": 0.79,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.304000Z",
"spacegroup": 62
},
{
"id": "mp-1519646",
"created_at": "2022-09-04T14:42:03.697789Z",
"structure_string": "Ba2 Dy2 Sn2 Sb2 O12\n1.0\n5.932004 0.000000 0.000000\n0.000000 5.932004 0.000000\n0.000000 0.000000 8.530837\nBa Dy Sn Sb O\n2 2 2 2 12\ndirect\n-0.000000 0.500000 0.250000 Ba\n0.500000 -0.000000 0.750000 Ba\n-0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.500000 -0.000000 0.250000 Sn\n0.000000 0.500000 0.750000 Sn\n0.000000 -0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 -0.000000 0.263226 O\n0.500000 0.500000 0.236774 O\n0.000000 -0.000000 0.736774 O\n0.500000 0.500000 0.763226 O\n0.311392 0.217605 0.012426 O\n0.688608 0.782395 0.012426 O\n0.782395 0.311392 0.987574 O\n0.217605 0.688608 0.987574 O\n0.811392 0.282395 0.512426 O\n0.188608 0.717605 0.512426 O\n0.282395 0.188608 0.487574 O\n0.717605 0.811392 0.487574 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Dy",
"Sn",
"Sb",
"O"
],
"chemical_system": "Ba-Dy-O-Sb-Sn",
"density": 7.039502983346978,
"density_atomic": 0.06662473296250677,
"volume": 300.1888204378252,
"volume_molar": 9.03889665627474,
"formula_full": "Ba2 Dy2 Sn2 Sb2 O12",
"formula_reduced": "BaDySnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -141.3407089,
"energy_per_atom": -7.067035445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.0967089,
"band_gap": 2.3335,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.265000Z",
"spacegroup": 118
},
{
"id": "mp-1519551",
"created_at": "2022-09-04T14:41:05.196885Z",
"structure_string": "Ba1 Dy1 Sn1 Sb1 O6\n1.0\n0.000000 -4.228309 -4.228309\n4.228309 0.000000 -4.228309\n4.228309 -4.228309 0.000000\nBa Dy Sn Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Dy\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Sb\n0.736966 0.263034 0.263034 O\n0.263034 0.736966 0.736966 O\n0.736966 0.263034 0.736966 O\n0.263034 0.736966 0.263034 O\n0.736966 0.736966 0.263034 O\n0.263034 0.263034 0.736966 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Dy",
"Sn",
"Sb",
"O"
],
"chemical_system": "Ba-Dy-O-Sb-Sn",
"density": 6.988377675555275,
"density_atomic": 0.06614086215695329,
"volume": 151.19246520055702,
"volume_molar": 9.105023072891559,
"formula_full": "Ba1 Dy1 Sn1 Sb1 O6",
"formula_reduced": "BaDySnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -70.51847932,
"energy_per_atom": -7.051847931999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.39647932,
"band_gap": 2.6502000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.037000Z",
"spacegroup": 216
},
{
"id": "mp-1519752",
"created_at": "2022-09-04T14:44:11.947579Z",
"structure_string": "Ba4 Dy4 Sn4 Sb4 O24\n1.0\n8.456494 0.000000 0.000000\n0.000000 8.460036 0.000000\n0.000000 0.000000 8.400805\nBa Dy Sn Sb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.750000 Dy\n0.250000 0.750000 0.250000 Dy\n0.750000 0.250000 0.250000 Dy\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 -0.000000 0.000000 Sn\n0.000000 -0.000000 0.500000 Sn\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.014438 0.209722 0.275589 O\n0.985562 0.790278 0.275589 O\n0.985562 0.209722 0.724411 O\n0.014438 0.790278 0.724411 O\n0.288461 0.014357 0.223316 O\n0.288461 0.985643 0.776684 O\n0.711539 0.985643 0.223316 O\n0.711539 0.014357 0.776684 O\n0.222280 0.268287 0.013634 O\n0.777720 0.268287 0.986366 O\n0.222280 0.731713 0.986366 O\n0.777720 0.731713 0.013634 O\n0.485562 0.290278 0.224412 O\n0.514438 0.709722 0.224412 O\n0.514438 0.290278 0.775589 O\n0.485562 0.709722 0.775589 O\n0.211539 0.485643 0.276684 O\n0.211539 0.514357 0.723316 O\n0.788461 0.514357 0.276684 O\n0.788461 0.485643 0.723316 O\n0.277720 0.231713 0.486366 O\n0.722280 0.231713 0.513634 O\n0.277720 0.768287 0.513634 O\n0.722280 0.768287 0.486366 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Dy",
"Sn",
"Sb",
"O"
],
"chemical_system": "Ba-Dy-O-Sb-Sn",
"density": 7.032067764803274,
"density_atomic": 0.06655436301576989,
"volume": 601.012438365943,
"volume_molar": 9.048453755876334,
"formula_full": "Ba4 Dy4 Sn4 Sb4 O24",
"formula_reduced": "BaDySnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -282.78688589,
"energy_per_atom": -7.06967214725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.29888589,
"band_gap": 2.5013,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.755000Z",
"spacegroup": 48
},
{
"id": "mp-1193797",
"created_at": "2022-09-04T14:40:32.561011Z",
"structure_string": "Ba4 Dy8 Se16\n1.0\n4.217841 0.000000 0.000000\n0.000000 12.883173 0.000000\n0.000000 0.000000 15.186199\nBa Dy Se\n4 8 16\ndirect\n0.250000 0.756516 0.337086 Ba\n0.250000 0.256516 0.162914 Ba\n0.750000 0.243484 0.662914 Ba\n0.750000 0.743484 0.837086 Ba\n0.250000 0.433733 0.390261 Dy\n0.250000 0.933733 0.109739 Dy\n0.750000 0.566267 0.609739 Dy\n0.750000 0.066267 0.890261 Dy\n0.250000 0.420601 0.900165 Dy\n0.250000 0.920601 0.599835 Dy\n0.750000 0.579399 0.099835 Dy\n0.750000 0.079399 0.400165 Dy\n0.250000 0.206997 0.833827 Se\n0.250000 0.706997 0.666173 Se\n0.750000 0.793003 0.166173 Se\n0.750000 0.293003 0.333827 Se\n0.250000 0.126185 0.524755 Se\n0.250000 0.626185 0.975245 Se\n0.750000 0.873815 0.475245 Se\n0.750000 0.373815 0.024755 Se\n0.250000 0.524122 0.216394 Se\n0.250000 0.024122 0.283606 Se\n0.750000 0.475878 0.783606 Se\n0.750000 0.975878 0.716394 Se\n0.250000 0.418006 0.576817 Se\n0.250000 0.918006 0.923183 Se\n0.750000 0.581994 0.423183 Se\n0.750000 0.081994 0.076817 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Dy",
"Se"
],
"chemical_system": "Ba-Dy-Se",
"density": 6.263538756035688,
"density_atomic": 0.03393094083958609,
"volume": 825.2055294421233,
"volume_molar": 17.748228050824256,
"formula_full": "Ba4 Dy8 Se16",
"formula_reduced": "Ba(DySe2)2",
"formula_anonymous": "AB2C4",
"energy": -163.2761418,
"energy_per_atom": -5.831290778571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.7241418,
"band_gap": 1.3765,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015567,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.861000Z",
"spacegroup": 62
},
{
"id": "mp-1193410",
"created_at": "2022-09-04T14:41:09.468831Z",
"structure_string": "Ba4 Dy8 S16\n1.0\n4.063684 0.000000 0.000000\n0.000000 12.346092 0.000000\n0.000000 0.000000 14.589096\nBa Dy S\n4 8 16\ndirect\n0.250000 0.758999 0.337182 Ba\n0.250000 0.258999 0.162818 Ba\n0.750000 0.241001 0.662818 Ba\n0.750000 0.741001 0.837182 Ba\n0.250000 0.435285 0.390896 Dy\n0.250000 0.935285 0.109104 Dy\n0.750000 0.564715 0.609104 Dy\n0.750000 0.064715 0.890896 Dy\n0.250000 0.419547 0.898959 Dy\n0.250000 0.919547 0.601041 Dy\n0.750000 0.580453 0.101041 Dy\n0.750000 0.080453 0.398959 Dy\n0.250000 0.205267 0.837394 S\n0.250000 0.705267 0.662606 S\n0.750000 0.794733 0.162606 S\n0.750000 0.294733 0.337394 S\n0.250000 0.122781 0.524269 S\n0.250000 0.622781 0.975731 S\n0.750000 0.877219 0.475731 S\n0.750000 0.377219 0.024269 S\n0.250000 0.525054 0.216497 S\n0.250000 0.025054 0.283503 S\n0.750000 0.474946 0.783503 S\n0.750000 0.974946 0.716497 S\n0.250000 0.418100 0.576295 S\n0.250000 0.918100 0.923705 S\n0.750000 0.581900 0.423705 S\n0.750000 0.081900 0.076295 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Dy",
"S"
],
"chemical_system": "Ba-Dy-S",
"density": 5.3593874121621745,
"density_atomic": 0.038254295770473117,
"volume": 731.9439408321829,
"volume_molar": 15.742390857573275,
"formula_full": "Ba4 Dy8 S16",
"formula_reduced": "Ba(DyS2)2",
"formula_anonymous": "AB2C4",
"energy": -178.59676314,
"energy_per_atom": -6.378455826428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.54876314,
"band_gap": 1.7599999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018684,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.347000Z",
"spacegroup": 62
},
{
"id": "mp-1183286",
"created_at": "2022-09-04T14:43:38.911113Z",
"structure_string": "Ba1 Dy1 O3\n1.0\n4.428139 0.000000 0.000000\n0.000000 4.428139 0.000000\n0.000000 0.000000 4.428139\nBa Dy O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Dy\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Dy",
"O"
],
"chemical_system": "Ba-Dy-O",
"density": 6.651910634066194,
"density_atomic": 0.05758458871745193,
"volume": 86.82878720439085,
"volume_molar": 10.457903571298573,
"formula_full": "Ba1 Dy1 O3",
"formula_reduced": "BaDyO3",
"formula_anonymous": "ABC3",
"energy": -36.9693635,
"energy_per_atom": -7.3938727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.9083635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.520000Z",
"spacegroup": 221
},
{
"id": "mp-1518737",
"created_at": "2022-09-04T14:48:07.102557Z",
"structure_string": "Ba1 Dy1 Ni4 O12\n1.0\n5.466189 0.000000 0.000000\n0.000000 5.466189 0.000000\n-0.000000 0.000000 7.641363\nBa Dy Ni O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Dy\n0.000000 0.500000 0.748849 Ni\n0.000000 0.500000 0.251151 Ni\n0.500000 0.000000 0.748849 Ni\n0.500000 -0.000000 0.251151 Ni\n0.230293 0.230293 0.726549 O\n0.230293 0.230293 0.273451 O\n0.769707 0.769707 0.726549 O\n0.769707 0.769707 0.273451 O\n0.769707 0.230293 0.726549 O\n0.769707 0.230293 0.273451 O\n0.230293 0.769707 0.273451 O\n0.230293 0.769707 0.726549 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"Ni",
"O"
],
"chemical_system": "Ba-Dy-Ni-O",
"density": 5.284457715953257,
"density_atomic": 0.07883741689660985,
"volume": 228.31798286346483,
"volume_molar": 7.6386835046836286,
"formula_full": "Ba1 Dy1 Ni4 O12",
"formula_reduced": "BaDy(NiO3)4",
"formula_anonymous": "ABC4D12",
"energy": -108.0833436,
"energy_per_atom": -6.0046302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.6753436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.496718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.449000Z",
"spacegroup": 123
},
{
"id": "mp-1516666",
"created_at": "2022-09-04T14:39:59.274244Z",
"structure_string": "Ba2 Dy2 Nb2 Sn2 O12\n1.0\n5.937184 -0.035134 0.006262\n-0.037159 5.972507 0.020496\n0.008263 0.027949 8.491249\nBa Dy Nb Sn O\n2 2 2 2 12\ndirect\n0.504227 0.518809 0.250869 Ba\n0.495773 0.481191 0.749131 Ba\n-0.000000 0.500000 -0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.000000 -0.000000 Nb\n-0.000000 0.500000 0.500000 Nb\n0.003413 0.013684 0.252799 Sn\n0.996587 0.986316 0.747201 Sn\n0.232211 0.201222 0.949261 O\n0.273338 0.698722 0.519696 O\n0.767789 0.798778 0.050739 O\n0.726662 0.301278 0.480304 O\n0.302882 0.729122 0.973428 O\n0.196463 0.223719 0.543488 O\n0.697118 0.270878 0.026572 O\n0.803537 0.776281 0.456512 O\n0.408108 0.003438 0.235952 O\n0.053697 0.471081 0.264372 O\n0.591892 0.996562 0.764048 O\n0.946303 0.528919 0.735628 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Dy",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Dy-Nb-O-Sn",
"density": 6.700310515622372,
"density_atomic": 0.06642668854306889,
"volume": 301.0838028909518,
"volume_molar": 9.065845207827033,
"formula_full": "Ba2 Dy2 Nb2 Sn2 O12",
"formula_reduced": "BaDyNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -160.87601896,
"energy_per_atom": -8.043800948000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.63201896,
"band_gap": 1.7764000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.787000Z",
"spacegroup": 2
},
{
"id": "mp-1516561",
"created_at": "2022-09-04T14:40:33.870461Z",
"structure_string": "Ba4 Dy4 Nb4 Sn4 O24\n1.0\n8.434975 0.000000 0.000000\n0.000000 8.433000 0.000000\n0.000000 0.000000 8.475212\nBa Dy Nb Sn O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.745271 0.750109 0.754820 Dy\n0.254729 0.249891 0.754820 Dy\n0.254729 0.750109 0.245180 Dy\n0.745271 0.249891 0.245180 Dy\n0.250371 0.253478 0.246043 Nb\n0.749629 0.746522 0.246043 Nb\n0.749629 0.253478 0.753957 Nb\n0.250371 0.746522 0.753957 Nb\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n-0.000000 0.500000 -0.000000 Sn\n0.014350 0.223179 0.275126 O\n0.985650 0.776821 0.275126 O\n0.985650 0.223179 0.724874 O\n0.014350 0.776821 0.724874 O\n0.283070 0.015251 0.208430 O\n0.283070 0.984749 0.791570 O\n0.716930 0.984749 0.208430 O\n0.716930 0.015251 0.791570 O\n0.208529 0.284919 0.013336 O\n0.791471 0.284919 0.986664 O\n0.208529 0.715081 0.986664 O\n0.791471 0.715081 0.013336 O\n0.485516 0.289868 0.210708 O\n0.514484 0.710132 0.210708 O\n0.514484 0.289868 0.789292 O\n0.485516 0.710132 0.789292 O\n0.229945 0.486527 0.283391 O\n0.229945 0.513473 0.716609 O\n0.770055 0.513473 0.283391 O\n0.770055 0.486527 0.716609 O\n0.285974 0.217276 0.484999 O\n0.714026 0.217276 0.515000 O\n0.285974 0.782724 0.515000 O\n0.714026 0.782724 0.484999 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Dy",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Dy-Nb-O-Sn",
"density": 6.692615082253138,
"density_atomic": 0.06635039623476015,
"volume": 602.8600018976902,
"volume_molar": 9.076269475004393,
"formula_full": "Ba4 Dy4 Nb4 Sn4 O24",
"formula_reduced": "BaDyNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -321.6662893199999,
"energy_per_atom": -8.041657232999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.17828932,
"band_gap": 1.9704,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.050000Z",
"spacegroup": 16
},
{
"id": "mp-1516760",
"created_at": "2022-09-04T14:46:15.221480Z",
"structure_string": "Ba1 Dy1 Nb1 Sn1 O6\n1.0\n0.000000 -4.249356 -4.249356\n4.249356 0.000000 -4.249356\n4.249356 -4.249356 -0.000000\nBa Dy Nb Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Sn\n0.737147 0.262853 0.262853 O\n0.262853 0.737147 0.737147 O\n0.737147 0.262853 0.737147 O\n0.262853 0.737147 0.262853 O\n0.737147 0.737147 0.262853 O\n0.262853 0.262853 0.737147 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Dy",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Dy-Nb-O-Sn",
"density": 6.572838801302542,
"density_atomic": 0.06516293758026923,
"volume": 153.46146707523377,
"volume_molar": 9.241665559631635,
"formula_full": "Ba1 Dy1 Nb1 Sn1 O6",
"formula_reduced": "BaDyNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -80.04983599,
"energy_per_atom": -8.004983599000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.92783599,
"band_gap": 2.4437,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.631000Z",
"spacegroup": 216
}
]
}