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=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12192",
"results": [
{
"id": "mp-1035113",
"created_at": "2022-09-04T14:40:58.132021Z",
"structure_string": "Li1 Mg14 Ga1 O16\n1.0\n8.498522 0.000000 0.000000\n0.000000 8.498522 0.000000\n0.000000 0.000000 4.245078\nLi Mg Ga O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.242484 0.500000 Mg\n0.000000 0.757516 0.500000 Mg\n0.500000 0.245967 0.500000 Mg\n0.500000 0.754033 0.500000 Mg\n0.242484 0.000000 0.500000 Mg\n0.245967 0.500000 0.500000 Mg\n0.757516 0.000000 0.500000 Mg\n0.754033 0.500000 0.500000 Mg\n0.243144 0.243144 0.000000 Mg\n0.243144 0.756856 0.000000 Mg\n0.756856 0.243144 0.000000 Mg\n0.756856 0.756856 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n0.260188 0.000000 0.000000 O\n0.262282 0.500000 0.000000 O\n0.739812 0.000000 0.000000 O\n0.737718 0.500000 0.000000 O\n0.251847 0.251847 0.500000 O\n0.251847 0.748153 0.500000 O\n0.748153 0.251847 0.500000 O\n0.748153 0.748153 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.260188 0.000000 O\n0.000000 0.739812 0.000000 O\n0.500000 0.262282 0.000000 O\n0.500000 0.737718 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Li-Mg-O",
"density": 3.644541441931538,
"density_atomic": 0.1043704360325758,
"volume": 306.60023294347695,
"volume_molar": 5.769967999482523,
"formula_full": "Li1 Mg14 Ga1 O16",
"formula_reduced": "LiMg14GaO16",
"formula_anonymous": "ABC14D16",
"energy": -200.63344385,
"energy_per_atom": -6.2697951203125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.64144385,
"band_gap": 4.3181,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.197000Z",
"spacegroup": 123
},
{
"id": "mp-16124",
"created_at": "2022-09-04T14:41:07.576685Z",
"structure_string": "Ba2 Pr4 Mn2 S10\n1.0\n-3.984855 3.984855 6.888743\n3.984855 -3.984855 6.888743\n3.984855 3.984855 -6.888743\nBa Pr Mn S\n2 4 2 10\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.838097 0.661903 0.500000 Pr\n0.661903 0.161903 0.823807 Pr\n0.338097 0.838097 0.176193 Pr\n0.161903 0.338097 0.500000 Pr\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.983901 0.483901 0.199802 S\n0.715901 0.215901 0.199802 S\n0.016099 0.516099 0.800198 S\n0.516099 0.715901 0.500000 S\n0.215901 0.016099 0.500000 S\n0.483901 0.284099 0.500000 S\n0.784099 0.983901 0.500000 S\n0.284099 0.784099 0.800198 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Mn",
"S"
],
"chemical_system": "Ba-Mn-Pr-S",
"density": 4.815272912301265,
"density_atomic": 0.04113840837381829,
"volume": 437.5473119046515,
"volume_molar": 14.638730563607973,
"formula_full": "Ba2 Pr4 Mn2 S10",
"formula_reduced": "BaPr2MnS5",
"formula_anonymous": "ABC2D5",
"energy": -119.40817875,
"energy_per_atom": -6.633787708333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.37817875000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.384000Z",
"spacegroup": 140
},
{
"id": "mp-556968",
"created_at": "2022-09-04T14:41:05.305421Z",
"structure_string": "Rb8 Na24 Sn8 O32\n1.0\n-6.483256 6.483256 7.630935\n6.483256 -6.483256 7.630935\n6.483256 6.483256 -7.630935\nRb Na Sn O\n8 24 8 32\ndirect\n0.944972 0.939328 0.467070 Rb\n0.227902 0.194972 0.505644 Rb\n0.472258 0.477902 0.532930 Rb\n0.060672 0.527742 0.005644 Rb\n0.805028 0.310672 0.032930 Rb\n0.522098 0.055028 0.994356 Rb\n0.277742 0.772098 0.967070 Rb\n0.689328 0.722258 0.494356 Rb\n0.029782 0.658843 0.310397 Na\n0.667308 0.800593 0.860040 Na\n0.557268 0.917308 0.366715 Na\n0.408843 0.598446 0.129060 Na\n0.809447 0.442732 0.360040 Na\n0.840172 0.159991 0.363885 Na\n0.401554 0.530615 0.810397 Na\n0.909828 0.090009 0.136115 Na\n0.280615 0.970218 0.629060 Na\n0.192732 0.332692 0.133285 Na\n0.082692 0.449407 0.639960 Na\n0.840009 0.203894 0.680181 Na\n0.909991 0.046106 0.819819 Na\n0.796106 0.476287 0.636115 Na\n0.940553 0.807268 0.139960 Na\n0.953894 0.773713 0.863885 Na\n0.469385 0.279782 0.870940 Na\n0.199407 0.059447 0.866715 Na\n0.550593 0.190553 0.633285 Na\n0.720218 0.591157 0.189603 Na\n0.341157 0.651554 0.370940 Na\n0.348446 0.719385 0.689603 Na\n0.523713 0.159828 0.319819 Na\n0.226287 0.090172 0.180181 Na\n0.642614 0.856213 0.139488 Sn\n0.253126 0.892614 0.286402 Sn\n0.716725 0.503126 0.860512 Sn\n0.143787 0.283275 0.786402 Sn\n0.107386 0.393787 0.360512 Sn\n0.606213 0.966725 0.713598 Sn\n0.033275 0.746874 0.639488 Sn\n0.496874 0.357386 0.213598 Sn\n0.830437 0.941176 0.190273 O\n0.600088 0.372018 0.120610 O\n0.235954 0.162391 0.745122 O\n0.332731 0.759168 0.245122 O\n0.359836 0.169563 0.110740 O\n0.058824 0.249096 0.889260 O\n0.837609 0.582731 0.073563 O\n0.520522 0.399912 0.771931 O\n0.691176 0.000904 0.610740 O\n0.149912 0.877982 0.379390 O\n0.764473 0.019364 0.903799 O\n0.498591 0.770522 0.620610 O\n0.251409 0.479478 0.879390 O\n0.999096 0.609836 0.690273 O\n0.240832 0.485954 0.573563 O\n0.769364 0.365565 0.754891 O\n0.750904 0.640164 0.809727 O\n0.980636 0.884435 0.745109 O\n0.115565 0.860674 0.096201 O\n0.919563 0.308824 0.309727 O\n0.912391 0.667269 0.426437 O\n0.634435 0.389326 0.403799 O\n0.610674 0.014473 0.245109 O\n0.139326 0.235527 0.254891 O\n0.229478 0.850088 0.728069 O\n0.627982 0.748591 0.228069 O\n0.509168 0.764046 0.926437 O\n0.985527 0.230636 0.596201 O\n0.417269 0.490832 0.254878 O\n0.122018 0.501409 0.271931 O\n0.390164 0.080437 0.389260 O\n0.514046 0.087609 0.754878 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Sn",
"O"
],
"chemical_system": "Na-O-Rb-Sn",
"density": 3.490851259747979,
"density_atomic": 0.05611880435655688,
"volume": 1282.9924091493508,
"volume_molar": 10.73105678042903,
"formula_full": "Rb8 Na24 Sn8 O32",
"formula_reduced": "RbNa3SnO4",
"formula_anonymous": "ABC3D4",
"energy": -363.79190055,
"energy_per_atom": -5.0526652854166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.80790055,
"band_gap": 2.5699,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.200000Z",
"spacegroup": 88
},
{
"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-1191062",
"created_at": "2022-09-04T14:41:01.252111Z",
"structure_string": "Ba2 Re2 H18\n1.0\n2.603741 -4.703585 0.000000\n2.603741 4.703585 0.000000\n0.000000 0.000000 9.365673\nBa Re H\n2 2 18\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.315943 0.684057 0.750000 Re\n0.684057 0.315943 0.250000 Re\n0.389359 0.610641 0.585325 H\n0.610641 0.389359 0.414675 H\n0.389359 0.610641 0.914675 H\n0.610641 0.389359 0.085325 H\n0.493235 0.993240 0.851579 H\n0.993240 0.493235 0.148421 H\n0.493235 0.993240 0.648421 H\n0.993240 0.493235 0.351579 H\n0.506765 0.006760 0.148421 H\n0.006760 0.506765 0.851579 H\n0.506765 0.006760 0.351579 H\n0.006760 0.506765 0.648421 H\n0.668586 0.758710 0.750000 H\n0.758710 0.668586 0.250000 H\n0.331414 0.241290 0.250000 H\n0.241290 0.331414 0.750000 H\n0.137586 0.862414 0.750000 H\n0.862414 0.137586 0.250000 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Re",
"H"
],
"chemical_system": "Ba-H-Re",
"density": 4.815181954935559,
"density_atomic": 0.09590183480577977,
"volume": 229.4012418485461,
"volume_molar": 6.27948440423067,
"formula_full": "Ba2 Re2 H18",
"formula_reduced": "BaReH9",
"formula_anonymous": "ABC9",
"energy": -98.93042304,
"energy_per_atom": -4.496837410909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.70842304,
"band_gap": 3.8947,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.851000Z",
"spacegroup": 63
},
{
"id": "mp-672260",
"created_at": "2022-09-04T14:40:59.712546Z",
"structure_string": "P8 N8 Cl16\n1.0\n13.560745 0.000000 0.000000\n0.000000 13.560745 0.000000\n0.000000 0.000000 7.723824\nP N Cl\n8 8 16\ndirect\n0.067847 0.794602 0.713629 P\n0.567847 0.294602 0.786371 P\n0.932153 0.205398 0.713629 P\n0.432153 0.705398 0.786371 P\n0.205398 0.067847 0.286371 P\n0.705398 0.567847 0.213629 P\n0.294602 0.432153 0.213629 P\n0.794602 0.932153 0.286371 P\n0.343690 0.344041 0.292924 N\n0.656310 0.655959 0.292924 N\n0.843690 0.844041 0.207076 N\n0.155959 0.843690 0.792924 N\n0.344041 0.656310 0.707076 N\n0.844041 0.156310 0.792924 N\n0.156310 0.155959 0.207076 N\n0.655959 0.343690 0.707076 N\n0.254496 0.943703 0.171384 Cl\n0.272807 0.460412 0.960027 Cl\n0.727193 0.539588 0.960027 Cl\n0.960412 0.227193 0.460027 Cl\n0.460412 0.727193 0.039973 Cl\n0.556297 0.754496 0.671384 Cl\n0.039588 0.772807 0.460027 Cl\n0.943703 0.745504 0.828616 Cl\n0.227193 0.039588 0.539973 Cl\n0.754496 0.443703 0.328616 Cl\n0.245504 0.556297 0.328616 Cl\n0.539588 0.272807 0.039973 Cl\n0.056297 0.254496 0.828616 Cl\n0.745504 0.056297 0.171384 Cl\n0.443703 0.245504 0.671384 Cl\n0.772807 0.960412 0.539973 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"P",
"N",
"Cl"
],
"chemical_system": "Cl-N-P",
"density": 1.083857832927525,
"density_atomic": 0.022529445884623727,
"volume": 1420.363384162941,
"volume_molar": 26.730088218059954,
"formula_full": "P8 N8 Cl16",
"formula_reduced": "PNCl2",
"formula_anonymous": "ABC2",
"energy": -147.41387225999998,
"energy_per_atom": -4.606683508124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.70187226,
"band_gap": 2.3055,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.970000Z",
"spacegroup": 86
},
{
"id": "mp-1233015",
"created_at": "2022-09-04T14:41:01.280667Z",
"structure_string": "Y4 Mg1 Bi4 O12\n1.0\n6.523754 -0.019434 0.000003\n-0.028055 6.109798 -0.000005\n0.000004 -0.000007 8.393862\nY Mg Bi O\n4 1 4 12\ndirect\n0.991875 0.987811 0.750001 Y\n0.402757 0.529201 0.250000 Y\n0.527343 0.498559 0.750000 Y\n0.046089 0.035354 0.249999 Y\n0.830165 0.551125 0.250000 Mg\n0.035850 0.463406 0.565378 Bi\n0.552627 0.011534 0.485154 Bi\n0.552627 0.011534 0.014846 Bi\n0.035850 0.463406 0.934622 Bi\n0.644008 0.343075 0.406305 O\n0.139194 0.115675 0.528471 O\n0.819627 0.830181 0.096411 O\n0.344373 0.617082 0.961545 O\n0.344374 0.617081 0.538455 O\n0.819626 0.830181 0.403589 O\n0.139193 0.115674 0.971529 O\n0.644008 0.343075 0.093695 O\n0.099136 0.400510 0.250001 O\n0.720400 0.194367 0.750000 O\n0.376840 0.909496 0.250000 O\n0.788202 0.704592 0.750000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Y",
"density": 6.987518154095337,
"density_atomic": 0.06276809995638341,
"volume": 334.5648508492782,
"volume_molar": 9.594269643632185,
"formula_full": "Y4 Mg1 Bi4 O12",
"formula_reduced": "Y4Mg(BiO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -155.04809063,
"energy_per_atom": -7.383242410952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.80409063,
"band_gap": 1.0985000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.716000Z",
"spacegroup": 6
},
{
"id": "mp-1233680",
"created_at": "2022-09-04T14:41:04.005628Z",
"structure_string": "Rb2 Ca1 Nb2 Te2 O12\n1.0\n-5.264957 0.006851 -5.266089\n5.271808 -5.271808 0.000000\n-5.376353 -5.376353 0.110421\nRb Ca Nb Te O\n2 1 2 2 12\ndirect\n0.652369 0.326184 0.530059 Rb\n0.347631 0.673816 0.469941 Rb\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.846089 0.923044 0.342423 O\n0.626796 0.313398 0.920617 O\n0.253806 0.901964 0.917342 O\n0.236621 0.303410 0.307492 O\n0.253806 0.351842 0.917342 O\n0.236621 0.933210 0.307492 O\n0.153911 0.076956 0.657577 O\n0.373204 0.686602 0.079383 O\n0.746194 0.098036 0.082658 O\n0.763379 0.696590 0.692508 O\n0.746194 0.648158 0.082658 O\n0.763379 0.066790 0.692508 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Ca",
"Nb",
"Te",
"O"
],
"chemical_system": "Ca-Nb-O-Rb-Te",
"density": 4.647350830999197,
"density_atomic": 0.06300248167659903,
"volume": 301.5754220211481,
"volume_molar": 9.558577058777672,
"formula_full": "Rb2 Ca1 Nb2 Te2 O12",
"formula_reduced": "Rb2CaNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -133.81153245000002,
"energy_per_atom": -7.042712234210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.56753245,
"band_gap": 1.0904999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.360000Z",
"spacegroup": 12
},
{
"id": "mp-1228792",
"created_at": "2022-09-04T14:41:06.711823Z",
"structure_string": "As4 P4 Pt4\n1.0\n5.910585 0.000000 0.000000\n0.000000 5.910585 0.000000\n0.000000 0.000000 5.910585\nAs P Pt\n4 4 4\ndirect\n0.112857 0.887143 0.387143 As\n0.887143 0.387143 0.112857 As\n0.387143 0.112857 0.887143 As\n0.612857 0.612857 0.612857 As\n0.885396 0.114604 0.614604 P\n0.114604 0.614604 0.885396 P\n0.614604 0.885396 0.114604 P\n0.385396 0.385396 0.385396 P\n0.490859 0.509141 0.009141 Pt\n0.509141 0.009141 0.490859 Pt\n0.009141 0.490859 0.509141 Pt\n0.990859 0.990859 0.990859 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"As",
"P",
"Pt"
],
"chemical_system": "As-P-Pt",
"density": 9.681762037872932,
"density_atomic": 0.05811521437510807,
"volume": 206.4863758833495,
"volume_molar": 10.362416838265,
"formula_full": "As4 P4 Pt4",
"formula_reduced": "AsPPt",
"formula_anonymous": "ABC",
"energy": -71.57002727,
"energy_per_atom": -5.964168939166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.57002727,
"band_gap": 0.7984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.287000Z",
"spacegroup": 198
},
{
"id": "mp-1518827",
"created_at": "2022-09-04T14:41:05.015080Z",
"structure_string": "Ba2 Ca2 Tb2 Bi2 O12\n1.0\n6.005138 -0.007686 0.013338\n-0.004744 6.082180 -0.004362\n0.022115 -0.003369 8.569396\nBa Ca Tb Bi O\n2 2 2 2 12\ndirect\n0.994337 0.033735 0.250398 Ba\n0.005663 0.966265 0.749602 Ba\n0.510028 0.539513 0.252062 Ca\n0.489972 0.460487 0.747938 Ca\n0.500000 0.000000 -0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.203980 0.218433 0.962317 O\n0.309308 0.707409 0.559155 O\n0.796020 0.781567 0.037683 O\n0.690692 0.292591 0.440845 O\n0.288286 0.695662 0.936668 O\n0.215745 0.204893 0.531045 O\n0.711714 0.304338 0.063332 O\n0.784255 0.795107 0.468955 O\n0.433141 0.934354 0.257727 O\n0.111333 0.496716 0.241509 O\n0.566859 0.065646 0.742273 O\n0.888667 0.503284 0.758491 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Tb",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-O-Tb",
"density": 6.804805960771367,
"density_atomic": 0.06389995707113799,
"volume": 312.9892556537178,
"volume_molar": 9.424326769571572,
"formula_full": "Ba2 Ca2 Tb2 Bi2 O12",
"formula_reduced": "BaCaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -140.33518097,
"energy_per_atom": -7.016759048500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.09118097,
"band_gap": 1.7052999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.350000Z",
"spacegroup": 2
},
{
"id": "mp-1233394",
"created_at": "2022-09-04T14:41:02.521987Z",
"structure_string": "Mg1 Ta2 Te4 Br10 O1\n1.0\n8.212992 -0.113493 -0.407603\n2.660226 8.585219 -0.309469\n0.108809 1.000814 10.269478\nMg Ta Te Br O\n1 2 4 10 1\ndirect\n0.752094 0.126344 0.164360 Mg\n0.470463 0.377695 0.374266 Ta\n0.531674 0.629787 0.648176 Ta\n0.902257 0.847616 0.037011 Te\n0.989558 0.231957 0.013862 Te\n0.185999 0.939699 0.123559 Te\n0.842513 0.088607 0.828399 Te\n0.433545 0.190876 0.162168 Br\n0.598872 0.513582 0.199635 Br\n0.177323 0.537886 0.308691 Br\n0.788211 0.174653 0.403258 Br\n0.694796 0.757275 0.499157 Br\n0.380540 0.186456 0.513705 Br\n0.250904 0.805233 0.570526 Br\n0.832952 0.423380 0.709680 Br\n0.410180 0.465732 0.797215 Br\n0.570944 0.796849 0.829040 Br\n0.512178 0.492082 0.504785 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Mg",
"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Ta-Te",
"density": 3.898571033951102,
"density_atomic": 0.024689732897694005,
"volume": 729.0479842202417,
"volume_molar": 24.391275454269746,
"formula_full": "Mg1 Ta2 Te4 Br10 O1",
"formula_reduced": "MgTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -81.14166965,
"energy_per_atom": -4.507870536111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.11466965,
"band_gap": 0.9381,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.465000Z",
"spacegroup": 1
},
{
"id": "mp-758337",
"created_at": "2022-09-04T14:40:58.922437Z",
"structure_string": "Ca4 P12 O34\n1.0\n18.404674 0.000000 0.000000\n0.000000 5.861847 0.000000\n0.000000 2.928425 7.226964\nCa P O\n4 12 34\ndirect\n0.573321 0.906748 0.605555 Ca\n0.925504 0.910977 0.105990 Ca\n0.073321 0.093252 0.394445 Ca\n0.425504 0.089023 0.894010 Ca\n0.320356 0.684648 0.727075 P\n0.332274 0.726813 0.333405 P\n0.178804 0.684695 0.226784 P\n0.971607 0.517441 0.556377 P\n0.471607 0.482559 0.443623 P\n0.167055 0.728024 0.831263 P\n0.832274 0.273187 0.666595 P\n0.527579 0.506132 0.053941 P\n0.027579 0.493868 0.946059 P\n0.820356 0.315352 0.272925 P\n0.667055 0.271976 0.168737 P\n0.678804 0.315305 0.773216 P\n0.138121 0.938684 0.673389 O\n0.311835 0.803852 0.500722 O\n0.159590 0.891843 0.284007 O\n0.362220 0.935445 0.175727 O\n0.986748 0.765978 0.407947 O\n0.497282 0.712886 0.462417 O\n0.636122 0.546805 0.716414 O\n0.187262 0.801205 0.000467 O\n0.883340 0.507256 0.586931 O\n0.339446 0.891902 0.784146 O\n0.763032 0.399752 0.712382 O\n0.263032 0.600248 0.287618 O\n0.511101 0.761821 0.917842 O\n0.383340 0.492744 0.413069 O\n0.008536 0.714228 0.987836 O\n0.863763 0.545250 0.216513 O\n0.136122 0.453195 0.283586 O\n0.495936 0.468855 0.252169 O\n0.997282 0.287114 0.537583 O\n0.614966 0.504323 0.095084 O\n0.486748 0.234022 0.592053 O\n0.736325 0.401088 0.212116 O\n0.236325 0.598912 0.787884 O\n0.659590 0.108157 0.715993 O\n0.114966 0.495677 0.904916 O\n0.811835 0.196148 0.499278 O\n0.995936 0.531145 0.747831 O\n0.363763 0.454750 0.783487 O\n0.508536 0.285772 0.012164 O\n0.011101 0.238179 0.082158 O\n0.638121 0.061316 0.326611 O\n0.839446 0.108098 0.215854 O\n0.687262 0.198795 0.999533 O\n0.862220 0.064555 0.824273 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.2915718717345603,
"density_atomic": 0.06412856251292376,
"volume": 779.6837795938986,
"volume_molar": 9.390730938006547,
"formula_full": "Ca4 P12 O34",
"formula_reduced": "Ca2P6O17",
"formula_anonymous": "A2B6C17",
"energy": -384.03502981,
"energy_per_atom": -7.6807005962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.67702981,
"band_gap": 5.3661,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.586000Z",
"spacegroup": 4
}
]
}