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=-total_magnetization&page=10219",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=10217",
"results": [
{
"id": "mp-568796",
"created_at": "2022-09-04T14:46:55.572542Z",
"structure_string": "Rb4 Yb4 I12\n1.0\n4.671269 0.000000 0.000000\n0.000000 10.634300 0.000000\n0.000000 0.000000 17.508340\nRb Yb I\n4 4 12\ndirect\n0.750000 0.573160 0.178940 Rb\n0.250000 0.426840 0.821060 Rb\n0.250000 0.926840 0.678940 Rb\n0.750000 0.073160 0.321060 Rb\n0.750000 0.331830 0.554456 Yb\n0.750000 0.831830 0.945544 Yb\n0.250000 0.168170 0.054456 Yb\n0.250000 0.668170 0.445544 Yb\n0.250000 0.018275 0.896680 I\n0.750000 0.204888 0.711595 I\n0.750000 0.704888 0.788405 I\n0.250000 0.666255 0.011033 I\n0.250000 0.295112 0.211595 I\n0.750000 0.333745 0.988967 I\n0.250000 0.518275 0.603320 I\n0.750000 0.833745 0.511033 I\n0.750000 0.981725 0.103320 I\n0.750000 0.481725 0.396680 I\n0.250000 0.166255 0.488967 I\n0.250000 0.795112 0.288405 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Yb",
"I"
],
"chemical_system": "I-Rb-Yb",
"density": 4.881704743432991,
"density_atomic": 0.022995414313514866,
"volume": 869.7386238544786,
"volume_molar": 26.18844208630182,
"formula_full": "Rb4 Yb4 I12",
"formula_reduced": "RbYbI3",
"formula_anonymous": "ABC3",
"energy": -64.94999951999999,
"energy_per_atom": -3.2474999759999994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.40199952,
"band_gap": 3.6062,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.101000Z",
"spacegroup": 62
},
{
"id": "mp-756667",
"created_at": "2022-09-04T14:42:48.824507Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n-1.059666 -0.360917 5.860547\n6.376321 -0.029545 0.035121\n2.632671 8.976258 0.085329\nLi Ni P O\n4 4 4 16\ndirect\n0.596030 0.170397 0.267700 Li\n0.404102 0.829227 0.732215 Li\n0.431121 0.339388 0.670493 Li\n0.568592 0.660230 0.329392 Li\n0.013606 0.923163 0.284457 Ni\n0.804629 0.354936 0.933057 Ni\n0.986387 0.076743 0.715744 Ni\n0.195570 0.645527 0.066720 Ni\n0.161192 0.283192 0.379268 P\n0.838551 0.716878 0.620681 P\n0.284970 0.181654 0.999035 P\n0.715331 0.818440 0.001039 P\n0.530310 0.258507 0.051137 O\n0.470130 0.741458 0.948797 O\n0.304955 0.107007 0.365850 O\n0.695250 0.893473 0.634011 O\n0.918982 0.210360 0.314807 O\n0.080856 0.789178 0.685244 O\n0.803014 0.048526 0.894458 O\n0.197337 0.951599 0.105667 O\n0.131550 0.350828 0.010031 O\n0.868726 0.649219 0.990138 O\n0.162344 0.289199 0.544194 O\n0.837381 0.710585 0.455817 O\n0.274635 0.165922 0.836231 O\n0.725444 0.834011 0.163858 O\n0.729886 0.480853 0.710170 O\n0.269119 0.519501 0.289790 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.1712544758704087,
"density_atomic": 0.08323747806912418,
"volume": 336.38693350064653,
"volume_molar": 7.234890940591617,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.94664057,
"energy_per_atom": -6.998094306071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.79064057,
"band_gap": 3.3747,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001673,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.842000Z",
"spacegroup": 2
},
{
"id": "mp-11014",
"created_at": "2022-09-04T14:43:34.446227Z",
"structure_string": "K4 Te2 O2 F8\n1.0\n3.218864 -7.147536 0.000000\n3.218864 7.147536 0.000000\n0.000000 0.000000 6.721015\nK Te O F\n4 2 2 8\ndirect\n0.426957 0.573043 0.250000 K\n0.573043 0.426957 0.750000 K\n0.750472 0.249528 0.250000 K\n0.249528 0.750472 0.750000 K\n0.110023 0.889977 0.250000 Te\n0.889977 0.110023 0.750000 Te\n0.762845 0.237155 0.750000 O\n0.237155 0.762845 0.250000 O\n0.122983 0.347596 0.532584 F\n0.347596 0.122983 0.467416 F\n0.122983 0.347596 0.967416 F\n0.347596 0.122983 0.032584 F\n0.877017 0.652404 0.032584 F\n0.652404 0.877017 0.967416 F\n0.652404 0.877017 0.532584 F\n0.877017 0.652404 0.467416 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"Te",
"O",
"F"
],
"chemical_system": "F-K-O-Te",
"density": 3.197899408524932,
"density_atomic": 0.05173639254918461,
"volume": 309.2600626297855,
"volume_molar": 11.640047678768651,
"formula_full": "K4 Te2 O2 F8",
"formula_reduced": "K2TeOF4",
"formula_anonymous": "ABC2D4",
"energy": -77.64517033000001,
"energy_per_atom": -4.852823145625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.57517033,
"band_gap": 4.8881,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.939000Z",
"spacegroup": 63
},
{
"id": "mp-19845",
"created_at": "2022-09-04T14:40:38.948748Z",
"structure_string": "Ti1 Pb1 O3\n1.0\n3.969049 0.000000 0.000000\n0.000000 3.969049 0.000000\n0.000000 0.000000 3.969049\nTi Pb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Pb\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti",
"density": 8.048700857425851,
"density_atomic": 0.0799669667043618,
"volume": 62.52581792285582,
"volume_molar": 7.530785533311372,
"formula_full": "Ti1 Pb1 O3",
"formula_reduced": "TiPbO3",
"formula_anonymous": "ABC3",
"energy": -39.8988623,
"energy_per_atom": -7.9797724599999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.8378623,
"band_gap": 1.585,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.549000Z",
"spacegroup": 221
},
{
"id": "mp-29198",
"created_at": "2022-09-04T14:47:13.177525Z",
"structure_string": "Na10 Au2 Se24\n1.0\n17.200485 0.000000 0.000000\n0.000000 7.225209 0.000000\n0.000000 2.411733 8.121009\nNa Au Se\n10 2 24\ndirect\n0.353363 0.777460 0.349069 Na\n0.853363 0.222540 0.650931 Na\n0.937935 0.779867 0.017747 Na\n0.437935 0.220133 0.982253 Na\n0.070907 0.293150 0.441678 Na\n0.570907 0.706850 0.558322 Na\n0.761390 0.663545 0.286811 Na\n0.261390 0.336455 0.713189 Na\n0.139018 0.878768 0.102724 Na\n0.639018 0.121232 0.897276 Na\n0.850128 0.216237 0.158947 Au\n0.350128 0.783763 0.841053 Au\n0.787698 0.009724 0.423951 Se\n0.545832 0.951296 0.212252 Se\n0.720472 0.388221 0.081047 Se\n0.220472 0.611779 0.918953 Se\n0.980980 0.048249 0.246776 Se\n0.480980 0.951751 0.753224 Se\n0.911415 0.424995 0.893785 Se\n0.287698 0.990276 0.576049 Se\n0.448935 0.216399 0.517441 Se\n0.411415 0.575005 0.106215 Se\n0.751934 0.634557 0.832037 Se\n0.251934 0.365443 0.167963 Se\n0.948935 0.783601 0.482559 Se\n0.187723 0.605585 0.422068 Se\n0.661936 0.155790 0.435858 Se\n0.161936 0.844210 0.564142 Se\n0.043623 0.312099 0.904646 Se\n0.543623 0.687901 0.095354 Se\n0.780743 0.903535 0.934630 Se\n0.280743 0.096465 0.065370 Se\n0.927847 0.525909 0.362804 Se\n0.427847 0.474091 0.637196 Se\n0.687723 0.394415 0.577932 Se\n0.045832 0.048704 0.787748 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Au",
"Se"
],
"chemical_system": "Au-Na-Se",
"density": 4.144325860220051,
"density_atomic": 0.03566985976430765,
"volume": 1009.2554396870015,
"volume_molar": 16.88299533497448,
"formula_full": "Na10 Au2 Se24",
"formula_reduced": "Na5AuSe12",
"formula_anonymous": "AB5C12",
"energy": -133.15076213999998,
"energy_per_atom": -3.6986322816666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.82276214,
"band_gap": 1.0246000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.412000Z",
"spacegroup": 4
},
{
"id": "mp-1204388",
"created_at": "2022-09-04T14:39:39.876978Z",
"structure_string": "La8 Mo8 Cl8 O32\n1.0\n5.903185 0.000000 0.000000\n0.000000 8.076672 0.000000\n0.000000 0.000885 19.423280\nLa Mo Cl O\n8 8 8 32\ndirect\n0.699449 0.373148 0.104432 La\n0.199449 0.126852 0.895568 La\n0.300551 0.626852 0.895568 La\n0.800551 0.873148 0.104432 La\n0.700941 0.377675 0.604628 La\n0.200941 0.122325 0.395372 La\n0.299059 0.622325 0.395372 La\n0.799059 0.877675 0.604628 La\n0.748036 0.409973 0.821440 Mo\n0.248036 0.090027 0.178560 Mo\n0.251964 0.590027 0.178560 Mo\n0.751964 0.909973 0.821440 Mo\n0.756268 0.340960 0.321151 Mo\n0.256268 0.159040 0.678849 Mo\n0.243732 0.659040 0.678849 Mo\n0.743732 0.840960 0.321151 Mo\n0.760240 0.124420 0.988587 Cl\n0.260240 0.375580 0.011413 Cl\n0.239760 0.875580 0.011413 Cl\n0.739760 0.624420 0.988587 Cl\n0.759498 0.126991 0.488537 Cl\n0.259498 0.373009 0.511463 Cl\n0.240502 0.873009 0.511463 Cl\n0.740502 0.626991 0.488537 Cl\n0.766682 0.374014 0.731324 O\n0.266682 0.125986 0.268676 O\n0.233318 0.625986 0.268676 O\n0.733318 0.874014 0.731324 O\n0.814173 0.128696 0.827718 O\n0.314173 0.371304 0.172282 O\n0.185827 0.871304 0.172282 O\n0.685827 0.628696 0.827718 O\n0.986184 0.152651 0.134976 O\n0.486184 0.347349 0.865024 O\n0.013816 0.847349 0.865024 O\n0.513816 0.652651 0.134976 O\n0.520300 0.100180 0.132603 O\n0.020300 0.399820 0.867397 O\n0.479700 0.899820 0.867397 O\n0.979700 0.600180 0.132603 O\n0.760145 0.379514 0.231270 O\n0.260145 0.120486 0.768730 O\n0.239855 0.620486 0.768730 O\n0.739855 0.879514 0.231270 O\n0.816138 0.121843 0.327098 O\n0.316138 0.378157 0.672902 O\n0.183862 0.878157 0.672902 O\n0.683862 0.621843 0.327098 O\n0.979263 0.150222 0.635504 O\n0.479263 0.349778 0.364496 O\n0.020737 0.849778 0.364496 O\n0.520737 0.650222 0.635504 O\n0.513142 0.097018 0.632379 O\n0.013142 0.402982 0.367621 O\n0.486858 0.902982 0.367621 O\n0.986858 0.597018 0.632379 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"La",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-La-Mo-O",
"density": 4.795445334505783,
"density_atomic": 0.060470925592638045,
"volume": 926.0648725181354,
"volume_molar": 9.958737527135119,
"formula_full": "La8 Mo8 Cl8 O32",
"formula_reduced": "LaMoClO4",
"formula_anonymous": "ABCD4",
"energy": -451.35687285,
"energy_per_atom": -8.059944158035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.84487285,
"band_gap": 2.7474000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.802000Z",
"spacegroup": 14
},
{
"id": "mp-1180256",
"created_at": "2022-09-04T14:41:05.868780Z",
"structure_string": "Nd3 In3 Ni3\n1.0\n7.884715 0.045207 0.000022\n-3.903208 6.847466 0.000053\n0.000008 0.000031 3.793971\nNd In Ni\n3 3 3\ndirect\n0.331275 0.331343 0.500009 Nd\n0.671290 0.001399 0.500003 Nd\n0.001407 0.671384 0.500004 Nd\n0.664006 0.664001 0.999949 In\n0.336462 0.000159 0.000028 In\n0.000143 0.336468 0.999989 In\n0.998541 0.998496 0.000013 Ni\n0.665107 0.331821 0.000004 Ni\n0.331870 0.665029 0.000002 Ni\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Nd",
"In",
"Ni"
],
"chemical_system": "In-Nd-Ni",
"density": 7.702533765075395,
"density_atomic": 0.043794095570307084,
"volume": 205.50715530935878,
"volume_molar": 13.751033516223776,
"formula_full": "Nd3 In3 Ni3",
"formula_reduced": "NdInNi",
"formula_anonymous": "ABC",
"energy": -42.8387712,
"energy_per_atom": -4.759863466666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.8387712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.919000Z",
"spacegroup": 187
},
{
"id": "mp-615682",
"created_at": "2022-09-04T14:39:41.259386Z",
"structure_string": "Ba2 La1 Ta1 Cu2 O8\n1.0\n3.999601 0.000000 0.000000\n0.000000 3.999601 0.000000\n0.000000 0.000000 12.232326\nBa La Ta Cu O\n2 1 1 2 8\ndirect\n0.000000 0.000000 0.194808 Ba\n0.000000 0.000000 0.805192 Ba\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.640637 Cu\n0.500000 0.500000 0.359363 Cu\n0.500000 0.500000 0.162085 O\n0.000000 0.500000 0.628023 O\n0.500000 0.000000 0.628023 O\n0.500000 0.000000 0.371977 O\n0.000000 0.500000 0.371977 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.837915 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ta",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-La-O-Ta",
"density": 7.209720552937877,
"density_atomic": 0.07154604844756329,
"volume": 195.67817236280658,
"volume_molar": 8.417153554488307,
"formula_full": "Ba2 La1 Ta1 Cu2 O8",
"formula_reduced": "Ba2LaTa(CuO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -107.30208044,
"energy_per_atom": -7.664434317142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.80608044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.486000Z",
"spacegroup": 123
},
{
"id": "mp-1341203",
"created_at": "2022-09-04T14:48:25.458172Z",
"structure_string": "Ti8 O16\n1.0\n5.184534 0.000000 0.000000\n0.000000 5.987927 0.000000\n0.000000 0.000000 10.675797\nTi O\n8 16\ndirect\n0.493201 0.500000 0.237155 Ti\n0.493201 0.500000 0.762845 Ti\n0.506799 0.000000 0.262845 Ti\n0.506799 0.000000 0.737155 Ti\n0.000000 0.250000 0.250000 Ti\n0.000000 0.750000 0.750000 Ti\n0.000000 0.750000 0.250000 Ti\n0.000000 0.250000 0.750000 Ti\n0.832818 0.500000 0.157561 O\n0.832818 0.500000 0.842439 O\n0.167182 0.000000 0.342439 O\n0.167182 0.000000 0.657561 O\n0.166500 0.500000 0.338889 O\n0.166500 0.500000 0.661111 O\n0.833500 0.000000 0.161111 O\n0.833500 0.000000 0.838889 O\n0.666921 0.250281 0.341395 O\n0.666921 0.749719 0.658605 O\n0.333079 0.750281 0.158605 O\n0.333079 0.249719 0.841395 O\n0.333079 0.249719 0.158605 O\n0.333079 0.750281 0.841395 O\n0.666921 0.749719 0.341395 O\n0.666921 0.250281 0.658605 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 3.2012043588992443,
"density_atomic": 0.07241436230831812,
"volume": 331.4259662719306,
"volume_molar": 8.316224251702412,
"formula_full": "Ti8 O16",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -222.74705571,
"energy_per_atom": -9.28112732125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.75505571,
"band_gap": 2.5137,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.436000Z",
"spacegroup": 59
},
{
"id": "mp-1187388",
"created_at": "2022-09-04T14:44:29.095069Z",
"structure_string": "Tb1 Tm1 Ir2\n1.0\n0.000000 3.415196 3.415196\n3.415196 0.000000 3.415196\n3.415196 3.415196 0.000000\nTb Tm Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Tm",
"Ir"
],
"chemical_system": "Ir-Tb-Tm",
"density": 14.846744002806256,
"density_atomic": 0.05020917625226486,
"volume": 79.6667123137589,
"volume_molar": 11.994103885997033,
"formula_full": "Tb1 Tm1 Ir2",
"formula_reduced": "TbTmIr2",
"formula_anonymous": "ABC2",
"energy": -30.23974958,
"energy_per_atom": -7.559937395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.23974958,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.671000Z",
"spacegroup": 225
},
{
"id": "mp-1201112",
"created_at": "2022-09-04T14:43:54.293373Z",
"structure_string": "Rb4 Ga2 B10 H16 O28\n1.0\n4.792675 -5.352436 0.000000\n4.792675 5.352436 0.000000\n0.000000 0.000000 13.979078\nRb Ga B H O\n4 2 10 16 28\ndirect\n0.619172 0.084268 0.156265 Rb\n0.084268 0.619172 0.843735 Rb\n0.380828 0.915732 0.656265 Rb\n0.915732 0.380828 0.343735 Rb\n0.372218 0.372218 0.500000 Ga\n0.627782 0.627782 0.000000 Ga\n0.200625 0.799375 0.250000 B\n0.799375 0.200625 0.750000 B\n0.305655 0.741531 0.418227 B\n0.741531 0.305655 0.581772 B\n0.694345 0.258469 0.918227 B\n0.258469 0.694345 0.081773 B\n0.283731 0.063371 0.368730 B\n0.063371 0.283731 0.631270 B\n0.716269 0.936629 0.868730 B\n0.936629 0.716269 0.131270 B\n0.565132 0.564676 0.216258 H\n0.564676 0.565132 0.783742 H\n0.434868 0.435324 0.716258 H\n0.435324 0.434868 0.283742 H\n0.101979 0.141419 0.203084 H\n0.141419 0.101979 0.796916 H\n0.898021 0.858581 0.703084 H\n0.858581 0.898021 0.296916 H\n0.089315 0.242841 0.105607 H\n0.242841 0.089315 0.894393 H\n0.910685 0.757159 0.605607 H\n0.757159 0.910685 0.394393 H\n0.387806 0.255699 0.016158 H\n0.255699 0.387806 0.983842 H\n0.612194 0.744301 0.516158 H\n0.744301 0.612194 0.483842 H\n0.237908 0.000651 0.277473 O\n0.000651 0.237908 0.722527 O\n0.762092 0.999349 0.777473 O\n0.999349 0.762092 0.222527 O\n0.237835 0.677555 0.331438 O\n0.677555 0.237835 0.668562 O\n0.762165 0.322445 0.831438 O\n0.322445 0.762165 0.168562 O\n0.324640 0.934891 0.439378 O\n0.934891 0.324640 0.560622 O\n0.675360 0.065109 0.939378 O\n0.065109 0.675360 0.060622 O\n0.288955 0.249713 0.389241 O\n0.249713 0.288955 0.610759 O\n0.711045 0.750287 0.889241 O\n0.750287 0.711045 0.110759 O\n0.358548 0.629191 0.490145 O\n0.629191 0.358548 0.509855 O\n0.641452 0.370809 0.990145 O\n0.370809 0.641452 0.009855 O\n0.555406 0.444594 0.250000 O\n0.444594 0.555406 0.750000 O\n0.253524 0.253524 0.000000 O\n0.746476 0.746476 0.500000 O\n0.020814 0.218601 0.165976 O\n0.218601 0.020814 0.834024 O\n0.979186 0.781399 0.665976 O\n0.781399 0.979186 0.334025 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Rb",
"Ga",
"B",
"H",
"O"
],
"chemical_system": "B-Ga-H-O-Rb",
"density": 2.439276797706776,
"density_atomic": 0.08365911457386091,
"volume": 717.1962111435836,
"volume_molar": 7.198427560075568,
"formula_full": "Rb4 Ga2 B10 H16 O28",
"formula_reduced": "Rb2GaB5(H4O7)2",
"formula_anonymous": "AB2C5D8E14",
"energy": -398.15617176,
"energy_per_atom": -6.635936196,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.92017176,
"band_gap": 5.194599999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001671,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.880000Z",
"spacegroup": 20
},
{
"id": "mp-865921",
"created_at": "2022-09-04T14:41:04.296320Z",
"structure_string": "Mg1 Al1 Ir2\n1.0\n0.000000 3.056323 3.056323\n3.056323 0.000000 3.056323\n3.056323 3.056323 0.000000\nMg Al Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Ir"
],
"chemical_system": "Al-Ir-Mg",
"density": 12.671539583348165,
"density_atomic": 0.07005388847484129,
"volume": 57.09890039061194,
"volume_molar": 8.596440384837102,
"formula_full": "Mg1 Al1 Ir2",
"formula_reduced": "MgAlIr2",
"formula_anonymous": "ABC2",
"energy": -25.82698591,
"energy_per_atom": -6.4567464775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.82698591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.914000Z",
"spacegroup": 225
}
]
}