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=is_stable&page=158",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=156",
"results": [
{
"id": "mp-1038660",
"created_at": "2022-09-04T14:40:59.051905Z",
"structure_string": "Mg30 Nb1 Cr1 O32\n1.0\n8.583089 0.000000 0.000000\n0.000000 8.583089 0.000000\n0.000000 0.000000 8.533987\nMg Nb Cr O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253266 0.000000 0.251871 Mg\n0.253266 0.000000 0.748129 Mg\n0.746734 0.000000 0.251871 Mg\n0.746734 0.000000 0.748129 Mg\n0.250152 0.500000 0.250373 Mg\n0.250152 0.500000 0.749627 Mg\n0.749848 0.500000 0.250373 Mg\n0.749848 0.500000 0.749627 Mg\n0.000000 0.253266 0.251871 Mg\n0.000000 0.253266 0.748129 Mg\n0.500000 0.250152 0.250373 Mg\n0.500000 0.250152 0.749627 Mg\n0.000000 0.746734 0.251871 Mg\n0.000000 0.746734 0.748129 Mg\n0.500000 0.749848 0.250373 Mg\n0.500000 0.749848 0.749627 Mg\n0.251764 0.251764 0.000000 Mg\n0.250514 0.250514 0.500000 Mg\n0.748236 0.251764 0.000000 Mg\n0.749486 0.250514 0.500000 Mg\n0.251764 0.748236 0.000000 Mg\n0.250514 0.749486 0.500000 Mg\n0.748236 0.748236 0.000000 Mg\n0.749486 0.749486 0.500000 Mg\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Cr\n0.000000 0.261724 0.000000 O\n0.000000 0.260124 0.500000 O\n0.500000 0.251460 0.000000 O\n0.500000 0.251334 0.500000 O\n0.000000 0.738276 0.000000 O\n0.000000 0.739876 0.500000 O\n0.500000 0.748540 0.000000 O\n0.500000 0.748666 0.500000 O\n0.249280 0.249280 0.249686 O\n0.249280 0.249280 0.750314 O\n0.750720 0.249280 0.249686 O\n0.750720 0.249280 0.750314 O\n0.249280 0.750720 0.249686 O\n0.249280 0.750720 0.750314 O\n0.750720 0.750720 0.249686 O\n0.750720 0.750720 0.750314 O\n0.000000 0.000000 0.261852 O\n0.000000 0.000000 0.738148 O\n0.500000 0.000000 0.250035 O\n0.500000 0.000000 0.749965 O\n0.000000 0.500000 0.250035 O\n0.000000 0.500000 0.749965 O\n0.500000 0.500000 0.249969 O\n0.500000 0.500000 0.750031 O\n0.261724 0.000000 0.000000 O\n0.260124 0.000000 0.500000 O\n0.738276 0.000000 0.000000 O\n0.739876 0.000000 0.500000 O\n0.251460 0.500000 0.000000 O\n0.251334 0.500000 0.500000 O\n0.748540 0.500000 0.000000 O\n0.748666 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-Nb-O",
"density": 3.6608635935167833,
"density_atomic": 0.10179835622272482,
"volume": 628.6938451144955,
"volume_molar": 5.915754422226766,
"formula_full": "Mg30 Nb1 Cr1 O32",
"formula_reduced": "Mg30NbCrO32",
"formula_anonymous": "ABC30D32",
"energy": -413.98688753,
"energy_per_atom": -6.46854511765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.00388753,
"band_gap": 0.345600000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0074937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.784000Z",
"spacegroup": 123
},
{
"id": "mp-1219670",
"created_at": "2022-09-04T14:40:59.054933Z",
"structure_string": "Pu1 Ga1\n1.0\n-1.371798 -1.655000 1.655000\n-1.371798 1.655000 -1.655000\n0.000000 -3.777668 -3.777668\nPu Ga\n1 1\ndirect\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pu",
"Ga"
],
"chemical_system": "Ga-Pu",
"density": 15.185304840561537,
"density_atomic": 0.05829859032648127,
"volume": 34.30614683476368,
"volume_molar": 10.329822258608766,
"formula_full": "Pu1 Ga1",
"formula_reduced": "PuGa",
"formula_anonymous": "AB",
"energy": -17.17594345,
"energy_per_atom": -8.587971725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.17594345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1900466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.504000Z",
"spacegroup": 65
},
{
"id": "mp-1094398",
"created_at": "2022-09-04T14:40:59.059134Z",
"structure_string": "Mg6 Ti8\n1.0\n4.021596 -6.965609 0.000000\n4.021596 6.965609 0.000000\n0.000000 0.000000 4.724453\nMg Ti\n6 8\ndirect\n0.752732 0.803891 0.250000 Mg\n0.247268 0.196109 0.750000 Mg\n0.948841 0.752732 0.750000 Mg\n0.196109 0.948841 0.250000 Mg\n0.803891 0.051159 0.750000 Mg\n0.051159 0.247268 0.250000 Mg\n0.514294 0.619318 0.750000 Ti\n0.485706 0.380682 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.894976 0.514294 0.250000 Ti\n0.380682 0.894976 0.750000 Ti\n0.619318 0.105024 0.250000 Ti\n0.105024 0.485706 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 3.3172145225758567,
"density_atomic": 0.05289187638796775,
"volume": 264.69093093443036,
"volume_molar": 11.385757457018416,
"formula_full": "Mg6 Ti8",
"formula_reduced": "Mg3Ti4",
"formula_anonymous": "A3B4",
"energy": -71.06437658,
"energy_per_atom": -5.0760268985714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.06437658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0170852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.142000Z",
"spacegroup": 176
},
{
"id": "mp-1522614",
"created_at": "2022-09-04T14:40:59.060807Z",
"structure_string": "Ba1 Ca1 Sm1 Nb1 O6\n1.0\n0.000000 -4.288142 -4.288142\n4.288142 0.000000 -4.288142\n4.288142 -4.288142 0.000000\nBa Ca Sm Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Nb\n0.765539 0.234461 0.234461 O\n0.234461 0.765539 0.765539 O\n0.765539 0.234461 0.765539 O\n0.234461 0.765539 0.234461 O\n0.765539 0.765539 0.234461 O\n0.234461 0.234461 0.765539 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sm",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-O-Sm",
"density": 5.440301963991341,
"density_atomic": 0.06341069732543075,
"volume": 157.70209793907307,
"volume_molar": 9.49704231936404,
"formula_full": "Ba1 Ca1 Sm1 Nb1 O6",
"formula_reduced": "BaCaSmNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.24425318,
"energy_per_atom": -8.124425318,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.12225318,
"band_gap": 2.8486,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.927000Z",
"spacegroup": 216
},
{
"id": "mp-12004",
"created_at": "2022-09-04T14:40:59.064726Z",
"structure_string": "Er2 Al3 Si2\n1.0\n2.004731 5.070223 0.000000\n-2.004731 5.070223 0.000000\n0.000000 1.254209 6.480875\nEr Al Si\n2 3 2\ndirect\n0.619423 0.619423 0.677251 Er\n0.380577 0.380577 0.322749 Er\n0.305232 0.305232 0.866698 Al\n0.000000 0.000000 0.000000 Al\n0.694768 0.694768 0.133302 Al\n0.093514 0.093514 0.360427 Si\n0.906486 0.906486 0.639573 Si\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Er",
"Al",
"Si"
],
"chemical_system": "Al-Er-Si",
"density": 5.94438653245655,
"density_atomic": 0.05313139664009262,
"volume": 131.74884235431227,
"volume_molar": 11.33442962321026,
"formula_full": "Er2 Al3 Si2",
"formula_reduced": "Er2Al3Si2",
"formula_anonymous": "A2B2C3",
"energy": -34.83775928,
"energy_per_atom": -4.976822754285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.97975928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051748,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.451000Z",
"spacegroup": 12
},
{
"id": "mp-1226043",
"created_at": "2022-09-04T14:40:59.067674Z",
"structure_string": "Cs2 Fe2 Co2 F12\n1.0\n-3.694823 3.767723 5.285189\n3.694823 -3.767723 5.285189\n3.694823 3.767723 -5.285189\nCs Fe Co F\n2 2 2 12\ndirect\n0.372920 0.622920 0.750000 Cs\n0.627080 0.377080 0.250000 Cs\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.316752 0.066752 0.250000 F\n0.927671 0.677671 0.250000 F\n0.329299 0.689040 0.260116 F\n0.928924 0.069183 0.239884 F\n0.329299 0.069183 0.640259 F\n0.928924 0.689040 0.859741 F\n0.683248 0.933248 0.750000 F\n0.072329 0.322329 0.750000 F\n0.670701 0.310960 0.739884 F\n0.071076 0.930817 0.760116 F\n0.670701 0.930817 0.359741 F\n0.071076 0.310960 0.140259 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"Fe",
"Co",
"F"
],
"chemical_system": "Co-Cs-F-Fe",
"density": 4.081345335684319,
"density_atomic": 0.06116167724622704,
"volume": 294.3019356309492,
"volume_molar": 9.846264901722419,
"formula_full": "Cs2 Fe2 Co2 F12",
"formula_reduced": "CsFeCoF6",
"formula_anonymous": "ABCD6",
"energy": -104.22766466,
"energy_per_atom": -5.790425814444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.89566466,
"band_gap": 1.828,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.457000Z",
"spacegroup": 74
},
{
"id": "mp-1210629",
"created_at": "2022-09-04T14:40:59.074549Z",
"structure_string": "Mg4 Ta4 Mn4 O18\n1.0\n2.649705 -4.589424 0.000000\n2.649705 4.589424 0.000000\n0.000000 0.000000 14.448296\nMg Ta Mn O\n4 4 4 18\ndirect\n0.333333 0.666667 0.808027 Mg\n0.666667 0.333333 0.191973 Mg\n0.666667 0.333333 0.691973 Mg\n0.333333 0.666667 0.308027 Mg\n0.000000 0.000000 0.645499 Ta\n0.000000 0.000000 0.354501 Ta\n0.000000 0.000000 0.854501 Ta\n0.000000 0.000000 0.145499 Ta\n0.333333 0.666667 0.519559 Mn\n0.666667 0.333333 0.480441 Mn\n0.666667 0.333333 0.980441 Mn\n0.333333 0.666667 0.019559 Mn\n0.286965 0.000000 0.750000 O\n0.713035 0.000000 0.250000 O\n0.000000 0.286965 0.750000 O\n0.000000 0.713035 0.250000 O\n0.713035 0.713035 0.750000 O\n0.286965 0.286965 0.250000 O\n0.342537 0.308556 0.588273 O\n0.657463 0.691444 0.411727 O\n0.691444 0.033981 0.588273 O\n0.308556 0.342537 0.911727 O\n0.308556 0.966019 0.411727 O\n0.691444 0.657463 0.088273 O\n0.966019 0.657463 0.588273 O\n0.033981 0.691444 0.911727 O\n0.033981 0.342537 0.411727 O\n0.966019 0.308556 0.088273 O\n0.657463 0.966019 0.911727 O\n0.342537 0.033981 0.088273 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Mg",
"Ta",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Ta",
"density": 6.279007316634083,
"density_atomic": 0.08537268119657403,
"volume": 351.4004665136825,
"volume_molar": 7.053943574916874,
"formula_full": "Mg4 Ta4 Mn4 O18",
"formula_reduced": "Mg2Ta2Mn2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -268.46158945,
"energy_per_atom": -8.948719648333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.42358945,
"band_gap": 2.9985,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.003175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.016000Z",
"spacegroup": 165
},
{
"id": "mp-757870",
"created_at": "2022-09-04T14:40:59.078918Z",
"structure_string": "Li8 Cu8 Si24 O60\n1.0\n7.203854 -8.602872 0.000000\n7.203854 8.602872 0.000000\n0.000000 0.000000 10.186001\nLi Cu Si O\n8 8 24 60\ndirect\n0.003811 0.496189 0.250000 Li\n0.496189 0.003811 0.750000 Li\n0.402867 0.597133 0.742969 Li\n0.097133 0.902867 0.242969 Li\n0.597133 0.402867 0.257031 Li\n0.902867 0.097133 0.757031 Li\n0.503811 0.996189 0.250000 Li\n0.996189 0.503811 0.750000 Li\n0.247675 0.247675 0.000000 Cu\n0.342135 0.157865 0.250000 Cu\n0.157865 0.342135 0.750000 Cu\n0.252325 0.252325 0.500000 Cu\n0.747675 0.747675 0.500000 Cu\n0.657865 0.842135 0.750000 Cu\n0.842135 0.657865 0.250000 Cu\n0.752325 0.752325 0.000000 Cu\n0.041928 0.181063 0.187073 Si\n0.181063 0.041928 0.812927 Si\n0.194712 0.579795 0.543969 Si\n0.579795 0.194712 0.456031 Si\n0.694712 0.079795 0.956031 Si\n0.079795 0.694712 0.043969 Si\n0.458072 0.318937 0.687073 Si\n0.318937 0.458072 0.312927 Si\n0.017599 0.760737 0.515733 Si\n0.260737 0.517599 0.015733 Si\n0.760737 0.017599 0.484267 Si\n0.517599 0.260737 0.984267 Si\n0.239263 0.982401 0.515733 Si\n0.482401 0.739263 0.015733 Si\n0.982401 0.239263 0.484267 Si\n0.739263 0.482401 0.984267 Si\n0.541928 0.681063 0.312927 Si\n0.681063 0.541928 0.687073 Si\n0.305288 0.920205 0.043969 Si\n0.805288 0.420205 0.456031 Si\n0.420205 0.805288 0.543969 Si\n0.920205 0.305288 0.956031 Si\n0.818937 0.958072 0.187073 Si\n0.958072 0.818937 0.812927 Si\n0.023128 0.244767 0.328774 O\n0.244767 0.023128 0.671226 O\n0.175887 0.154714 0.155349 O\n0.154714 0.175887 0.844651 O\n0.236241 0.093478 0.416937 O\n0.093478 0.236241 0.583063 O\n0.406522 0.263759 0.083063 O\n0.263759 0.406522 0.916937 O\n0.324113 0.345286 0.655349 O\n0.345286 0.324113 0.344651 O\n0.012544 0.656763 0.180365 O\n0.656763 0.012544 0.819635 O\n0.512544 0.156763 0.319635 O\n0.156763 0.512544 0.680365 O\n0.494509 0.222623 0.579313 O\n0.722623 0.994509 0.079313 O\n0.994509 0.722623 0.920687 O\n0.222623 0.494509 0.420687 O\n0.583427 0.143703 0.010651 O\n0.083427 0.643703 0.489349 O\n0.643703 0.083427 0.510651 O\n0.143703 0.583427 0.989349 O\n0.255233 0.476872 0.171226 O\n0.476872 0.255233 0.828774 O\n0.381837 0.618163 0.982386 O\n0.049080 0.950920 0.818139 O\n0.118163 0.881837 0.482386 O\n0.679589 0.320411 0.428022 O\n0.950920 0.049080 0.181861 O\n0.820411 0.179589 0.928022 O\n0.549080 0.450920 0.681861 O\n0.881837 0.118163 0.517614 O\n0.618163 0.381837 0.017614 O\n0.179589 0.820411 0.071978 O\n0.450920 0.549080 0.318139 O\n0.320411 0.679589 0.571978 O\n0.523128 0.744767 0.171226 O\n0.744767 0.523128 0.828774 O\n0.416573 0.856297 0.989349 O\n0.856297 0.416573 0.010651 O\n0.916573 0.356297 0.510651 O\n0.356297 0.916573 0.489349 O\n0.277377 0.005491 0.920687 O\n0.505491 0.777377 0.420687 O\n0.777377 0.505491 0.579313 O\n0.005491 0.277377 0.079313 O\n0.343237 0.987456 0.180365 O\n0.843237 0.487456 0.319635 O\n0.987456 0.343237 0.819635 O\n0.487456 0.843237 0.680365 O\n0.675887 0.654714 0.344651 O\n0.654714 0.675887 0.655349 O\n0.736241 0.593478 0.083063 O\n0.593478 0.736241 0.916937 O\n0.906522 0.763759 0.416937 O\n0.763759 0.906522 0.583063 O\n0.845286 0.824113 0.155349 O\n0.824113 0.845286 0.844651 O\n0.755233 0.976872 0.328774 O\n0.976872 0.755233 0.671226 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Li-O-Si",
"density": 2.89079519295825,
"density_atomic": 0.07920597169651034,
"volume": 1262.5310675205794,
"volume_molar": 7.603139802481994,
"formula_full": "Li8 Cu8 Si24 O60",
"formula_reduced": "Li2Cu2(Si2O5)3",
"formula_anonymous": "A2B2C6D15",
"energy": -744.49024741,
"energy_per_atom": -7.444902474100001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -703.27024741,
"band_gap": 2.4508,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.141000Z",
"spacegroup": 64
},
{
"id": "mp-695157",
"created_at": "2022-09-04T14:40:59.082425Z",
"structure_string": "K8 Ba8 In16 P24 O96\n1.0\n-10.336035 0.000000 0.000000\n-0.004055 10.339229 0.000000\n-0.008284 0.009433 -20.673587\nK Ba In P O\n8 8 16 24 96\ndirect\n0.951264 0.950606 0.974422 K\n0.949401 0.949907 0.475880 K\n0.687138 0.812478 0.656372 K\n0.312438 0.686842 0.906220 K\n0.049789 0.549995 0.225595 K\n0.550813 0.451897 0.525024 K\n0.813276 0.313238 0.843157 K\n0.450420 0.049201 0.275363 K\n0.687959 0.813801 0.156543 Ba\n0.313775 0.688695 0.407042 Ba\n0.043114 0.549039 0.727556 Ba\n0.547451 0.453656 0.021429 Ba\n0.812516 0.312106 0.344851 Ba\n0.185882 0.184508 0.592877 Ba\n0.185050 0.186457 0.092665 Ba\n0.456469 0.044246 0.773845 Ba\n0.092327 0.905066 0.798526 In\n0.093247 0.906480 0.296923 In\n0.331454 0.828993 0.585799 In\n0.328580 0.828612 0.084186 In\n0.670905 0.669798 0.834362 In\n0.670995 0.671968 0.336471 In\n0.902114 0.596298 0.546641 In\n0.909031 0.594493 0.046135 In\n0.409536 0.408409 0.702634 In\n0.405088 0.406530 0.204770 In\n0.169372 0.331051 0.914253 In\n0.170548 0.329023 0.414579 In\n0.827848 0.169371 0.665562 In\n0.829909 0.170685 0.164529 In\n0.597020 0.093013 0.952256 In\n0.593688 0.092365 0.453531 In\n0.781189 0.987314 0.812349 P\n0.780903 0.987824 0.312317 P\n0.012628 0.875153 0.640045 P\n0.012483 0.874856 0.140581 P\n0.624956 0.780874 0.993543 P\n0.624361 0.781206 0.494024 P\n0.374592 0.719852 0.743927 P\n0.375239 0.719432 0.243628 P\n0.987284 0.624546 0.890547 P\n0.987912 0.624807 0.390494 P\n0.219314 0.512273 0.062685 P\n0.219092 0.512476 0.562585 P\n0.719695 0.487307 0.687455 P\n0.719709 0.487719 0.187432 P\n0.487299 0.374972 0.859948 P\n0.487758 0.374850 0.359683 P\n0.875060 0.281079 0.506394 P\n0.874905 0.280265 0.006187 P\n0.125679 0.219527 0.756275 P\n0.124798 0.218788 0.256147 P\n0.512452 0.125321 0.609391 P\n0.512358 0.125237 0.109838 P\n0.280321 0.012925 0.937467 P\n0.280966 0.012322 0.437546 P\n0.929418 0.997786 0.636163 O\n0.925088 0.995288 0.135648 O\n0.920011 0.987712 0.840701 O\n0.920244 0.987537 0.340345 O\n0.187674 0.952940 0.887812 O\n0.188415 0.949015 0.388171 O\n0.272149 0.929124 0.998592 O\n0.271450 0.925514 0.497952 O\n0.681146 0.919885 0.994661 O\n0.680873 0.920373 0.492953 O\n0.152468 0.914476 0.619322 O\n0.151055 0.914382 0.119042 O\n0.737343 0.848987 0.794036 O\n0.738072 0.849172 0.292466 O\n0.015558 0.816142 0.709968 O\n0.012618 0.818804 0.210244 O\n0.276895 0.816558 0.773900 O\n0.276468 0.811699 0.275368 O\n0.953351 0.775547 0.593719 O\n0.948591 0.776363 0.094325 O\n0.501389 0.770802 0.535333 O\n0.506335 0.769321 0.039004 O\n0.412042 0.761984 0.674609 O\n0.414487 0.762079 0.174118 O\n0.587861 0.736863 0.924942 O\n0.584845 0.738585 0.424091 O\n0.496024 0.728186 0.287076 O\n0.495056 0.729694 0.786995 O\n0.048335 0.720894 0.841649 O\n0.051105 0.723349 0.344000 O\n0.722451 0.686786 0.523667 O\n0.721783 0.684827 0.025937 O\n0.987617 0.681525 0.960032 O\n0.987589 0.680555 0.460118 O\n0.261449 0.650688 0.542698 O\n0.263040 0.649867 0.043923 O\n0.848682 0.587860 0.869089 O\n0.849359 0.585145 0.368663 O\n0.315356 0.580542 0.742985 O\n0.318765 0.580050 0.243513 O\n0.731416 0.573105 0.747894 O\n0.726723 0.575057 0.247486 O\n0.811353 0.550860 0.137569 O\n0.817230 0.547654 0.639111 O\n0.080243 0.511456 0.090906 O\n0.079806 0.513617 0.592017 O\n0.073832 0.504004 0.884444 O\n0.075054 0.504076 0.385527 O\n0.573308 0.495499 0.865061 O\n0.574995 0.495361 0.363920 O\n0.580558 0.487207 0.659108 O\n0.580124 0.485965 0.157861 O\n0.315529 0.448701 0.111209 O\n0.311262 0.448751 0.612109 O\n0.227415 0.424898 0.502543 O\n0.230828 0.422702 0.003226 O\n0.819230 0.420473 0.506153 O\n0.815655 0.419874 0.007906 O\n0.348575 0.411902 0.881157 O\n0.348939 0.414418 0.380920 O\n0.762651 0.348388 0.705963 O\n0.761483 0.349092 0.207181 O\n0.485685 0.315263 0.790419 O\n0.487457 0.318760 0.289874 O\n0.223555 0.314853 0.724459 O\n0.223009 0.311689 0.224245 O\n0.547542 0.277548 0.908451 O\n0.551143 0.275828 0.405728 O\n0.997508 0.272313 0.964780 O\n0.995549 0.271324 0.462424 O\n0.087862 0.262341 0.824984 O\n0.085412 0.261966 0.325394 O\n0.914280 0.238825 0.076088 O\n0.914584 0.237934 0.575619 O\n0.007173 0.229231 0.711287 O\n0.004306 0.228765 0.212533 O\n0.448090 0.221929 0.657675 O\n0.449445 0.224808 0.155678 O\n0.775434 0.187431 0.976625 O\n0.776456 0.188749 0.474304 O\n0.511110 0.181818 0.539939 O\n0.513998 0.183978 0.040061 O\n0.238829 0.152422 0.957243 O\n0.237924 0.151078 0.457195 O\n0.649726 0.087735 0.631358 O\n0.650939 0.085568 0.130869 O\n0.184731 0.080426 0.756349 O\n0.181089 0.079557 0.256225 O\n0.768360 0.073981 0.752168 O\n0.771378 0.074817 0.251842 O\n0.683067 0.048141 0.860607 O\n0.688240 0.051389 0.361487 O\n0.420209 0.015213 0.908126 O\n0.420238 0.013055 0.409312 O\n0.422292 0.006769 0.615355 O\n0.425342 0.004783 0.113710 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"K",
"Ba",
"In",
"P",
"O"
],
"chemical_system": "Ba-In-K-O-P",
"density": 4.15473855198033,
"density_atomic": 0.0687995545189713,
"volume": 2209.3166309396147,
"volume_molar": 8.75316824666272,
"formula_full": "K8 Ba8 In16 P24 O96",
"formula_reduced": "KBaIn2(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1084.85983845,
"energy_per_atom": -7.137235779276317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.90783845,
"band_gap": 3.4535,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.458000Z",
"spacegroup": 1
},
{
"id": "mp-731671",
"created_at": "2022-09-04T14:40:59.094482Z",
"structure_string": "Mo2 H4 Cl4 O6\n1.0\n3.929883 0.000000 0.000000\n0.000000 7.889991 0.000000\n0.000000 0.000000 9.263968\nMo H Cl O\n2 4 4 6\ndirect\n0.661799 0.794933 0.500000 Mo\n0.338201 0.294933 0.000000 Mo\n0.842825 0.452642 0.584886 H\n0.842825 0.452642 0.415114 H\n0.157175 0.952642 0.915114 H\n0.157175 0.952642 0.084886 H\n0.749895 0.736170 0.746424 Cl\n0.749895 0.736170 0.253576 Cl\n0.250105 0.236170 0.753576 Cl\n0.250105 0.236170 0.246424 Cl\n0.724313 0.495609 0.500000 O\n0.275687 0.995609 0.000000 O\n0.699552 0.009793 0.500000 O\n0.300448 0.509793 0.000000 O\n0.214851 0.764841 0.500000 O\n0.785149 0.264841 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mo",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mo-O",
"density": 2.5072955618490007,
"density_atomic": 0.055701489386505654,
"volume": 287.24546105002696,
"volume_molar": 10.81145374446475,
"formula_full": "Mo2 H4 Cl4 O6",
"formula_reduced": "MoH2Cl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -95.465413,
"energy_per_atom": -5.9665883125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.483413,
"band_gap": 2.6314,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.085000Z",
"spacegroup": 31
},
{
"id": "mp-1027815",
"created_at": "2022-09-04T14:40:59.098041Z",
"structure_string": "K1 Mg14 Co1\n1.0\n6.333494 0.000000 -0.000000\n-3.166747 5.484966 0.000000\n0.000000 0.000000 10.486640\nK Mg Co\n1 14 1\ndirect\n0.166667 0.333333 0.625000 K\n0.156716 0.828358 0.125000 Mg\n0.173985 0.836992 0.625000 Mg\n0.671642 0.343284 0.125000 Mg\n0.663008 0.326015 0.625000 Mg\n0.671642 0.828358 0.125000 Mg\n0.663008 0.836992 0.625000 Mg\n0.329238 0.170762 0.345784 Mg\n0.329238 0.170762 0.904216 Mg\n0.329238 0.658478 0.345784 Mg\n0.329238 0.658478 0.904216 Mg\n0.841522 0.170762 0.345784 Mg\n0.841522 0.170762 0.904216 Mg\n0.833333 0.666667 0.383957 Mg\n0.833333 0.666667 0.866043 Mg\n0.166667 0.333333 0.125000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Co"
],
"chemical_system": "Co-K-Mg",
"density": 1.997875342749328,
"density_atomic": 0.04392040338033536,
"volume": 364.2953791076459,
"volume_molar": 13.711487820023791,
"formula_full": "K1 Mg14 Co1",
"formula_reduced": "KMg14Co",
"formula_anonymous": "ABC14",
"energy": -27.60214569,
"energy_per_atom": -1.725134105625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.60214569,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1362367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.478000Z",
"spacegroup": 187
},
{
"id": "mp-998536",
"created_at": "2022-09-04T14:40:59.100986Z",
"structure_string": "Rb4 Ca4 Br12\n1.0\n4.419521 0.000000 0.000000\n0.000000 9.846748 0.000000\n0.000000 0.000000 16.384025\nRb Ca Br\n4 4 12\ndirect\n0.250000 0.569749 0.678723 Rb\n0.750000 0.430251 0.321277 Rb\n0.250000 0.069749 0.821277 Rb\n0.750000 0.930251 0.178723 Rb\n0.750000 0.669124 0.944669 Ca\n0.250000 0.330876 0.055331 Ca\n0.750000 0.169124 0.555331 Ca\n0.250000 0.830876 0.444669 Ca\n0.250000 0.832499 0.008792 Br\n0.750000 0.167501 0.991208 Br\n0.250000 0.332499 0.491208 Br\n0.750000 0.667501 0.508792 Br\n0.750000 0.518181 0.101143 Br\n0.250000 0.481819 0.898857 Br\n0.750000 0.018181 0.398857 Br\n0.250000 0.981819 0.601143 Br\n0.750000 0.790407 0.788501 Br\n0.250000 0.209593 0.211499 Br\n0.750000 0.290407 0.711499 Br\n0.250000 0.709593 0.288501 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Ca",
"Br"
],
"chemical_system": "Br-Ca-Rb",
"density": 3.4026710053883096,
"density_atomic": 0.028050549175815682,
"volume": 712.998518305067,
"volume_molar": 21.46888719452275,
"formula_full": "Rb4 Ca4 Br12",
"formula_reduced": "RbCaBr3",
"formula_anonymous": "ABC3",
"energy": -77.25466001,
"energy_per_atom": -3.8627330004999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.84666001,
"band_gap": 4.2996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.308000Z",
"spacegroup": 62
}
]
}