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_gap_direct&page=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=57",
"results": [
{
"id": "mp-27887",
"created_at": "2022-09-04T14:41:35.098666Z",
"structure_string": "Ba6 Si8 P12\n1.0\n7.370542 0.000000 0.000000\n0.000000 7.592896 0.000000\n0.000000 1.897590 11.486354\nBa Si P\n6 8 12\ndirect\n0.750000 0.501802 0.492524 Ba\n0.250000 0.498198 0.507476 Ba\n0.750000 0.912278 0.851929 Ba\n0.250000 0.087722 0.148071 Ba\n0.750000 0.407923 0.864162 Ba\n0.250000 0.592077 0.135838 Ba\n0.421456 0.977170 0.590652 Si\n0.921456 0.022830 0.409348 Si\n0.578544 0.022830 0.409348 Si\n0.078544 0.977170 0.590652 Si\n0.750000 0.325561 0.203288 Si\n0.250000 0.177274 0.796598 Si\n0.250000 0.674439 0.796712 Si\n0.750000 0.822726 0.203402 Si\n0.001299 0.206732 0.682115 P\n0.501299 0.793268 0.317885 P\n0.250000 0.396465 0.912587 P\n0.750000 0.603535 0.087413 P\n0.250000 0.897300 0.912707 P\n0.750000 0.102700 0.087293 P\n0.498816 0.702132 0.682196 P\n0.998816 0.297868 0.317804 P\n0.501184 0.297868 0.317804 P\n0.001184 0.702132 0.682196 P\n0.498701 0.206732 0.682115 P\n0.998701 0.793268 0.317885 P\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ba",
"Si",
"P"
],
"chemical_system": "Ba-P-Si",
"density": 3.6690162401842694,
"density_atomic": 0.04044680996416525,
"volume": 642.819545547233,
"volume_molar": 14.88903764063334,
"formula_full": "Ba6 Si8 P12",
"formula_reduced": "Ba3(Si2P3)2",
"formula_anonymous": "A3B4C6",
"energy": -136.9574123,
"energy_per_atom": -5.26759278076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.9574123,
"band_gap": 0.4052999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003165,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.909000Z",
"spacegroup": 11
},
{
"id": "mp-38011",
"created_at": "2022-09-04T14:41:36.089169Z",
"structure_string": "K1 H1 S1\n1.0\n3.559692 -2.511878 0.000000\n3.559692 2.511878 0.000000\n1.787198 0.000000 3.973269\nK H S\n1 1 1\ndirect\n0.998932 0.998932 0.998932 K\n0.355705 0.355705 0.355705 H\n0.494363 0.494363 0.494363 S\n",
"nsites": 3,
"nelements": 3,
"elements": [
"K",
"H",
"S"
],
"chemical_system": "H-K-S",
"density": 1.686647532537042,
"density_atomic": 0.042221370411350295,
"volume": 71.0540650569105,
"volume_molar": 14.263252711430415,
"formula_full": "K1 H1 S1",
"formula_reduced": "KHS",
"formula_anonymous": "ABC",
"energy": -11.45314297,
"energy_per_atom": -3.8177143233333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.95014297,
"band_gap": 3.2248,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.344000Z",
"spacegroup": 160
},
{
"id": "mp-1228876",
"created_at": "2022-09-04T14:41:34.190724Z",
"structure_string": "Cs2 V2 Co2 F12\n1.0\n-3.737918 3.750591 5.375967\n3.737918 -3.750591 5.375967\n3.737918 3.750591 -5.375967\nCs V Co F\n2 2 2 12\ndirect\n0.370596 0.120596 0.250000 Cs\n0.629404 0.879404 0.750000 Cs\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.314062 0.564062 0.750000 F\n0.928392 0.178392 0.750000 F\n0.326856 0.187982 0.758866 F\n0.929116 0.567990 0.741134 F\n0.326856 0.567990 0.138873 F\n0.929116 0.187982 0.361127 F\n0.685938 0.435938 0.250000 F\n0.071608 0.821608 0.250000 F\n0.673144 0.812018 0.241134 F\n0.070884 0.432010 0.258866 F\n0.673144 0.432010 0.861127 F\n0.070884 0.812018 0.638873 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"V",
"Co",
"F"
],
"chemical_system": "Co-Cs-F-V",
"density": 3.930266938647898,
"density_atomic": 0.05970716389594608,
"volume": 301.47136165049267,
"volume_molar": 10.086127638711849,
"formula_full": "Cs2 V2 Co2 F12",
"formula_reduced": "CsVCoF6",
"formula_anonymous": "ABCD6",
"energy": -108.28171023,
"energy_per_atom": -6.015650568333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.06171023,
"band_gap": 2.2164,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0012886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.423000Z",
"spacegroup": 74
},
{
"id": "mp-760299",
"created_at": "2022-09-04T14:41:36.098177Z",
"structure_string": "Li8 V8 O8 F16\n1.0\n5.275487 0.000000 0.000000\n0.000000 8.824178 0.000000\n0.000000 8.256873 9.546737\nLi V O F\n8 8 8 16\ndirect\n0.072245 0.830268 0.001199 Li\n0.092909 0.952817 0.214451 Li\n0.907091 0.952817 0.714451 Li\n0.927755 0.830268 0.501199 Li\n0.573053 0.634623 0.005960 Li\n0.587829 0.153938 0.196480 Li\n0.412171 0.153938 0.696480 Li\n0.426947 0.634623 0.505960 Li\n0.077488 0.321963 0.190957 V\n0.041429 0.437411 0.420270 V\n0.958571 0.437411 0.920270 V\n0.922512 0.321963 0.690957 V\n0.604332 0.790230 0.195689 V\n0.610344 0.238631 0.434408 V\n0.389656 0.238631 0.934408 V\n0.395668 0.790230 0.695689 V\n0.204307 0.416766 0.562979 O\n0.237861 0.259473 0.068056 O\n0.075849 0.336553 0.826879 O\n0.093800 0.699336 0.795916 O\n0.906200 0.699336 0.295916 O\n0.924151 0.336553 0.326879 O\n0.762139 0.259473 0.568056 O\n0.795693 0.416766 0.062979 O\n0.240414 0.593226 0.074003 F\n0.080108 0.038844 0.804034 F\n0.919892 0.038844 0.304034 F\n0.759586 0.593226 0.574003 F\n0.724947 0.773348 0.057192 F\n0.722495 0.939416 0.566861 F\n0.711306 0.097386 0.063637 F\n0.579328 0.513604 0.822013 F\n0.571274 0.852833 0.802967 F\n0.579064 0.208114 0.807271 F\n0.420936 0.208114 0.307271 F\n0.428726 0.852833 0.302967 F\n0.420672 0.513604 0.322013 F\n0.288694 0.097386 0.563637 F\n0.277505 0.939416 0.066861 F\n0.275053 0.773348 0.557192 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3442192692806065,
"density_atomic": 0.09000532731790635,
"volume": 444.4181382588239,
"volume_molar": 6.690871462229447,
"formula_full": "Li8 V8 O8 F16",
"formula_reduced": "LiVOF2",
"formula_anonymous": "ABCD2",
"energy": -274.72262719,
"energy_per_atom": -6.868065679750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.23462719,
"band_gap": 1.13,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.627000Z",
"spacegroup": 7
},
{
"id": "mp-1211743",
"created_at": "2022-09-04T14:42:02.326521Z",
"structure_string": "K8 Al8 Se16\n1.0\n5.520107 5.518020 0.000000\n-5.520107 5.518020 0.000000\n0.000000 2.763344 15.388961\nK Al Se\n8 8 16\ndirect\n0.654373 0.777270 0.885226 K\n0.345627 0.222730 0.114774 K\n0.222730 0.345627 0.614774 K\n0.777270 0.654373 0.385226 K\n0.225162 0.848009 0.608247 K\n0.774838 0.151991 0.391753 K\n0.151991 0.774838 0.891753 K\n0.848009 0.225162 0.108247 K\n0.709964 0.087628 0.663116 Al\n0.290036 0.912372 0.336884 Al\n0.912372 0.290036 0.836884 Al\n0.087628 0.709964 0.163116 Al\n0.419749 0.289946 0.837382 Al\n0.580251 0.710054 0.162618 Al\n0.710054 0.580251 0.662618 Al\n0.289946 0.419749 0.337382 Al\n0.431310 0.055411 0.750819 Se\n0.568690 0.944589 0.249181 Se\n0.944589 0.568690 0.749181 Se\n0.055411 0.431310 0.250819 Se\n0.641778 0.266447 0.932396 Se\n0.358222 0.733553 0.067604 Se\n0.733553 0.358222 0.567604 Se\n0.266447 0.641778 0.432396 Se\n0.431507 0.568493 0.750000 Se\n0.568493 0.431507 0.250000 Se\n0.731993 0.857733 0.570671 Se\n0.268007 0.142267 0.429329 Se\n0.142267 0.268007 0.929329 Se\n0.857733 0.731993 0.070671 Se\n0.944536 0.055464 0.750000 Se\n0.055464 0.944536 0.250000 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Al",
"Se"
],
"chemical_system": "Al-K-Se",
"density": 3.1740716705307546,
"density_atomic": 0.03413342886019416,
"volume": 937.4973762837484,
"volume_molar": 17.64294113159818,
"formula_full": "K8 Al8 Se16",
"formula_reduced": "KAlSe2",
"formula_anonymous": "ABC2",
"energy": -139.02946749999998,
"energy_per_atom": -4.344670859374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.4774675,
"band_gap": 2.4189,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.860000Z",
"spacegroup": 15
},
{
"id": "mp-769171",
"created_at": "2022-09-04T14:42:02.335384Z",
"structure_string": "Si16 Ge16 O48\n1.0\n5.420948 0.000000 0.000000\n0.000000 9.432472 0.000000\n0.000000 0.000000 20.061840\nSi Ge O\n16 16 48\ndirect\n0.734376 0.349614 0.002867 Si\n0.234376 0.150386 0.002867 Si\n0.515218 0.348941 0.247691 Si\n0.015218 0.151059 0.247691 Si\n0.515218 0.848941 0.252309 Si\n0.015218 0.651059 0.252309 Si\n0.734376 0.849614 0.497133 Si\n0.234376 0.650386 0.497133 Si\n0.765624 0.349614 0.502867 Si\n0.265624 0.150386 0.502867 Si\n0.984782 0.348941 0.747691 Si\n0.484782 0.151059 0.747691 Si\n0.984782 0.848941 0.752309 Si\n0.484782 0.651059 0.752309 Si\n0.765624 0.849614 0.997133 Si\n0.265624 0.650386 0.997133 Si\n0.633030 0.084597 0.124789 Ge\n0.133030 0.415403 0.124789 Ge\n0.629213 0.598128 0.125391 Ge\n0.129213 0.901872 0.125391 Ge\n0.129213 0.401872 0.374609 Ge\n0.629213 0.098128 0.374609 Ge\n0.133030 0.915403 0.375211 Ge\n0.633030 0.584597 0.375211 Ge\n0.366970 0.415403 0.624789 Ge\n0.866970 0.084597 0.624789 Ge\n0.370787 0.901872 0.625391 Ge\n0.870787 0.598128 0.625391 Ge\n0.370787 0.401872 0.874609 Ge\n0.870787 0.098128 0.874609 Ge\n0.366970 0.915403 0.875211 Ge\n0.866970 0.584597 0.875211 Ge\n0.970901 0.238554 0.005522 O\n0.470901 0.261446 0.005522 O\n0.784005 0.936778 0.067763 O\n0.284005 0.563222 0.067763 O\n0.778842 0.454751 0.066715 O\n0.278842 0.045249 0.066715 O\n0.484534 0.940466 0.183405 O\n0.984534 0.559534 0.183405 O\n0.980246 0.051125 0.181427 O\n0.480246 0.448875 0.181427 O\n0.780877 0.263983 0.245648 O\n0.280877 0.236017 0.245648 O\n0.280877 0.736017 0.254352 O\n0.780877 0.763983 0.254352 O\n0.980246 0.551125 0.318573 O\n0.480246 0.948875 0.318573 O\n0.484534 0.440466 0.316595 O\n0.984534 0.059534 0.316595 O\n0.778842 0.954751 0.433285 O\n0.278842 0.545249 0.433285 O\n0.784005 0.436778 0.432237 O\n0.284005 0.063222 0.432237 O\n0.470901 0.761446 0.494478 O\n0.970901 0.738554 0.494478 O\n0.029099 0.261446 0.505522 O\n0.529099 0.238554 0.505522 O\n0.715995 0.936778 0.567763 O\n0.215995 0.563222 0.567763 O\n0.721158 0.454751 0.566715 O\n0.221158 0.045249 0.566715 O\n0.015466 0.940466 0.683405 O\n0.515466 0.559534 0.683405 O\n0.519754 0.051125 0.681427 O\n0.019754 0.448875 0.681427 O\n0.219123 0.236017 0.745648 O\n0.719123 0.263983 0.745648 O\n0.219123 0.736017 0.754352 O\n0.719123 0.763983 0.754352 O\n0.519754 0.551125 0.818573 O\n0.019754 0.948875 0.818573 O\n0.015466 0.440466 0.816595 O\n0.515466 0.059534 0.816595 O\n0.721158 0.954751 0.933285 O\n0.221158 0.545249 0.933285 O\n0.715995 0.436778 0.932237 O\n0.215995 0.063222 0.932237 O\n0.029099 0.761446 0.994478 O\n0.529099 0.738554 0.994478 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Si",
"Ge",
"O"
],
"chemical_system": "Ge-O-Si",
"density": 3.851924206836593,
"density_atomic": 0.07798632557701848,
"volume": 1025.8208654925386,
"volume_molar": 7.722047058176368,
"formula_full": "Si16 Ge16 O48",
"formula_reduced": "SiGeO3",
"formula_anonymous": "ABC3",
"energy": -596.46734799,
"energy_per_atom": -7.455841849875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.49134799,
"band_gap": 2.8185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.009000Z",
"spacegroup": 61
},
{
"id": "mp-1200093",
"created_at": "2022-09-04T14:41:36.106425Z",
"structure_string": "Cs8 P4 H12 Se4 O32\n1.0\n12.483018 0.000000 0.000000\n0.000000 8.031399 0.000000\n-0.148019 0.000000 10.363862\nCs P H Se O\n8 4 12 4 32\ndirect\n0.553990 0.164922 0.835009 Cs\n0.446010 0.664922 0.664991 Cs\n0.446010 0.835078 0.164991 Cs\n0.553990 0.335078 0.335009 Cs\n0.061562 0.161642 0.325371 Cs\n0.938438 0.661642 0.174629 Cs\n0.938438 0.838358 0.674629 Cs\n0.061562 0.338358 0.825371 Cs\n0.325240 0.167871 0.574078 P\n0.674760 0.667871 0.925922 P\n0.674760 0.832129 0.425922 P\n0.325240 0.332129 0.074078 P\n0.202417 0.376835 0.570015 H\n0.797583 0.876835 0.929985 H\n0.797583 0.623165 0.429985 H\n0.202417 0.123165 0.070015 H\n0.742431 0.994845 0.265802 H\n0.257569 0.494845 0.234198 H\n0.257569 0.005155 0.734198 H\n0.742431 0.505155 0.765802 H\n0.310652 0.949725 0.437693 H\n0.689348 0.449725 0.062307 H\n0.689348 0.050275 0.562307 H\n0.310652 0.550275 0.937693 H\n0.823603 0.166306 0.067925 Se\n0.176397 0.666306 0.432075 Se\n0.176397 0.833694 0.932075 Se\n0.823603 0.333694 0.567925 Se\n0.414719 0.291041 0.588109 O\n0.585281 0.791041 0.911891 O\n0.585281 0.708959 0.411891 O\n0.414719 0.208959 0.088109 O\n0.327491 0.029466 0.682091 O\n0.672509 0.529466 0.817909 O\n0.672509 0.970534 0.317909 O\n0.327491 0.470534 0.182091 O\n0.332970 0.073392 0.440089 O\n0.667030 0.573392 0.059911 O\n0.667030 0.926608 0.559911 O\n0.332970 0.426608 0.940089 O\n0.209495 0.247981 0.579007 O\n0.790505 0.747981 0.920993 O\n0.790505 0.752019 0.420993 O\n0.209495 0.252019 0.079007 O\n0.923124 0.303062 0.072471 O\n0.076876 0.803062 0.427529 O\n0.076876 0.696938 0.927529 O\n0.923124 0.196938 0.572471 O\n0.704157 0.261310 0.082622 O\n0.295843 0.761310 0.417378 O\n0.295843 0.738690 0.917378 O\n0.704157 0.238690 0.582622 O\n0.840019 0.029064 0.190546 O\n0.159981 0.529064 0.309454 O\n0.159981 0.970936 0.809454 O\n0.840019 0.470936 0.690546 O\n0.823947 0.060328 0.927516 O\n0.176053 0.560328 0.572484 O\n0.176053 0.939672 0.072484 O\n0.823947 0.439672 0.427516 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Cs",
"P",
"H",
"Se",
"O"
],
"chemical_system": "Cs-H-O-P-Se",
"density": 3.2395311070666453,
"density_atomic": 0.05774559092301034,
"volume": 1039.0403672549712,
"volume_molar": 10.42874557821922,
"formula_full": "Cs8 P4 H12 Se4 O32",
"formula_reduced": "Cs2PH3SeO8",
"formula_anonymous": "ABC2D3E8",
"energy": -354.63879049,
"energy_per_atom": -5.910646508166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.65479049,
"band_gap": 4.1818,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1605113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.001000Z",
"spacegroup": 14
},
{
"id": "mp-1194795",
"created_at": "2022-09-04T14:42:02.695525Z",
"structure_string": "Ba28 Ge4 B12 Br4 O52\n1.0\n7.567049 0.000000 0.000000\n0.000000 11.332078 0.000000\n0.000000 0.000000 20.660189\nBa Ge B Br O\n28 4 12 4 52\ndirect\n0.532317 0.500000 0.725655 Ba\n0.467683 0.500000 0.274345 Ba\n0.967683 0.500000 0.225655 Ba\n0.032317 0.500000 0.774345 Ba\n0.617746 0.000000 0.627649 Ba\n0.382254 0.000000 0.372351 Ba\n0.882254 0.000000 0.127649 Ba\n0.117746 0.000000 0.872351 Ba\n0.865947 0.500000 0.583488 Ba\n0.134053 0.500000 0.416512 Ba\n0.634053 0.500000 0.083488 Ba\n0.365947 0.500000 0.916512 Ba\n0.000000 0.811677 0.500000 Ba\n0.500000 0.188323 0.000000 Ba\n0.000000 0.188323 0.500000 Ba\n0.500000 0.811677 0.000000 Ba\n0.500000 0.730781 0.500000 Ba\n0.000000 0.269219 0.000000 Ba\n0.500000 0.269219 0.500000 Ba\n0.000000 0.730781 0.000000 Ba\n0.208775 0.764492 0.684100 Ba\n0.791225 0.764492 0.315900 Ba\n0.291225 0.235508 0.184100 Ba\n0.708775 0.235508 0.815900 Ba\n0.791225 0.235508 0.315900 Ba\n0.208775 0.235508 0.684100 Ba\n0.708775 0.764492 0.815900 Ba\n0.291225 0.764492 0.184100 Ba\n0.291031 0.500000 0.582931 Ge\n0.708969 0.500000 0.417069 Ge\n0.208969 0.500000 0.082931 Ge\n0.791031 0.500000 0.917069 Ge\n0.726008 0.721744 0.659583 B\n0.273992 0.721744 0.340417 B\n0.773992 0.278256 0.159583 B\n0.226008 0.278256 0.840417 B\n0.273992 0.278256 0.340417 B\n0.726008 0.278256 0.659583 B\n0.226008 0.721744 0.840417 B\n0.773992 0.721744 0.159583 B\n0.280523 0.000000 0.548700 B\n0.719477 0.000000 0.451300 B\n0.219477 0.000000 0.048700 B\n0.780523 0.000000 0.951300 B\n0.953364 0.000000 0.721385 Br\n0.046636 0.000000 0.278615 Br\n0.546636 0.000000 0.221385 Br\n0.453364 0.000000 0.778615 Br\n0.777030 0.000000 0.515137 O\n0.222970 0.000000 0.484863 O\n0.722970 0.000000 0.015137 O\n0.277030 0.000000 0.984863 O\n0.333078 0.355467 0.804036 O\n0.666922 0.355467 0.195964 O\n0.166922 0.644533 0.304035 O\n0.833078 0.644533 0.695964 O\n0.666922 0.644533 0.195964 O\n0.333078 0.644533 0.804036 O\n0.833078 0.355467 0.695964 O\n0.166922 0.355467 0.304035 O\n0.566976 0.758306 0.686897 O\n0.433024 0.758306 0.313103 O\n0.933024 0.241694 0.186897 O\n0.066976 0.241694 0.813103 O\n0.433024 0.241694 0.313103 O\n0.566976 0.241694 0.686897 O\n0.066976 0.758306 0.813103 O\n0.933024 0.758306 0.186897 O\n0.311032 0.893137 0.580174 O\n0.688968 0.893137 0.419826 O\n0.188968 0.106863 0.080174 O\n0.811032 0.106863 0.919826 O\n0.688968 0.106863 0.419826 O\n0.311032 0.106863 0.580174 O\n0.811032 0.893137 0.919826 O\n0.188968 0.893137 0.080174 O\n0.778283 0.756029 0.597991 O\n0.221717 0.756029 0.402009 O\n0.721717 0.243971 0.097991 O\n0.278283 0.243971 0.902009 O\n0.221717 0.243971 0.402009 O\n0.778283 0.243971 0.597991 O\n0.278283 0.756029 0.902009 O\n0.721717 0.756029 0.097991 O\n0.193762 0.625664 0.545580 O\n0.806238 0.625664 0.454420 O\n0.306238 0.374336 0.045580 O\n0.693762 0.374336 0.954420 O\n0.806238 0.374336 0.454420 O\n0.193762 0.374336 0.545580 O\n0.693762 0.625664 0.954420 O\n0.306238 0.625664 0.045580 O\n0.218021 0.500000 0.665251 O\n0.781979 0.500000 0.334749 O\n0.281979 0.500000 0.165251 O\n0.718021 0.500000 0.834749 O\n0.523331 0.500000 0.580751 O\n0.476669 0.500000 0.419249 O\n0.976669 0.500000 0.080751 O\n0.023331 0.500000 0.919249 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Ba",
"Ge",
"B",
"Br",
"O"
],
"chemical_system": "B-Ba-Br-Ge-O",
"density": 5.077385882950114,
"density_atomic": 0.05644553691926903,
"volume": 1771.6192538486175,
"volume_molar": 10.668940519802549,
"formula_full": "Ba28 Ge4 B12 Br4 O52",
"formula_reduced": "Ba7GeB3BrO13",
"formula_anonymous": "ABC3D7E13",
"energy": -720.66109199,
"energy_per_atom": -7.2066109199,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -682.80109199,
"band_gap": 3.5639000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0276212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.763000Z",
"spacegroup": 55
},
{
"id": "mp-12160",
"created_at": "2022-09-04T14:41:35.049685Z",
"structure_string": "Li24 Ho4 B12 O36\n1.0\n16.509782 0.000000 0.000000\n0.000000 6.702113 0.000000\n0.000000 1.916988 6.986001\nLi Ho B O\n24 4 12 36\ndirect\n0.030095 0.329960 0.546147 Li\n0.530095 0.170040 0.453853 Li\n0.969905 0.670040 0.453853 Li\n0.469905 0.829960 0.546147 Li\n0.204889 0.045451 0.437347 Li\n0.704889 0.454549 0.562653 Li\n0.795111 0.954549 0.562653 Li\n0.295111 0.545451 0.437347 Li\n0.946765 0.413638 0.136713 Li\n0.446765 0.086362 0.863287 Li\n0.053235 0.586362 0.863287 Li\n0.553235 0.913638 0.136713 Li\n0.205878 0.634939 0.715233 Li\n0.705878 0.865061 0.284767 Li\n0.794122 0.365061 0.284767 Li\n0.294122 0.134939 0.715233 Li\n0.035243 0.055916 0.306289 Li\n0.535243 0.444084 0.693711 Li\n0.964757 0.944084 0.693711 Li\n0.464757 0.555916 0.306289 Li\n0.995577 0.823801 0.071580 Li\n0.495577 0.676199 0.928420 Li\n0.004423 0.176199 0.928420 Li\n0.504423 0.323801 0.071580 Li\n0.309988 0.347169 0.079521 Ho\n0.809988 0.152831 0.920479 Ho\n0.690012 0.652831 0.920479 Ho\n0.190012 0.847169 0.079521 Ho\n0.878861 0.001334 0.285405 B\n0.378861 0.498666 0.714595 B\n0.121139 0.998666 0.714595 B\n0.621139 0.501334 0.285405 B\n0.135991 0.338387 0.083670 B\n0.635991 0.161613 0.916330 B\n0.864009 0.661613 0.916330 B\n0.364009 0.838387 0.083670 B\n0.384418 0.189864 0.438467 B\n0.884418 0.310136 0.561533 B\n0.615582 0.810136 0.561533 B\n0.115582 0.689864 0.438467 B\n0.925600 0.043479 0.119156 O\n0.425600 0.456521 0.880844 O\n0.074400 0.956521 0.880844 O\n0.574400 0.543479 0.119156 O\n0.797347 0.058320 0.258836 O\n0.297347 0.441680 0.741164 O\n0.202653 0.941680 0.741164 O\n0.702653 0.558320 0.258836 O\n0.911283 0.913859 0.462436 O\n0.411283 0.586141 0.537564 O\n0.088717 0.086141 0.537564 O\n0.588717 0.413859 0.462436 O\n0.053590 0.324138 0.088193 O\n0.553590 0.175862 0.911807 O\n0.946410 0.675862 0.911807 O\n0.446410 0.824138 0.088193 O\n0.325574 0.028455 0.009079 O\n0.825574 0.471545 0.990921 O\n0.674426 0.971545 0.990921 O\n0.174426 0.528455 0.009079 O\n0.185870 0.165661 0.143793 O\n0.685870 0.334339 0.856207 O\n0.814130 0.834339 0.856207 O\n0.314130 0.665661 0.143793 O\n0.420898 0.077477 0.605070 O\n0.920898 0.422523 0.394930 O\n0.579102 0.922523 0.394930 O\n0.079102 0.577477 0.605070 O\n0.301602 0.229560 0.419741 O\n0.801602 0.270440 0.580259 O\n0.698398 0.770440 0.580259 O\n0.198398 0.729560 0.419741 O\n0.431010 0.271535 0.275327 O\n0.931010 0.228465 0.724673 O\n0.568990 0.728465 0.724673 O\n0.068990 0.771535 0.275327 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Ho",
"B",
"O"
],
"chemical_system": "B-Ho-Li-O",
"density": 3.291020439727113,
"density_atomic": 0.09831773482619525,
"volume": 773.0039766920155,
"volume_molar": 6.125182573261943,
"formula_full": "Li24 Ho4 B12 O36",
"formula_reduced": "Li6Ho(BO3)3",
"formula_anonymous": "AB3C6D9",
"energy": -537.9909696,
"energy_per_atom": -7.0788285473684205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.2589696,
"band_gap": 4.5376,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.131000Z",
"spacegroup": 14
},
{
"id": "mp-1239267",
"created_at": "2022-09-04T14:41:36.113835Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n7.305060 0.000000 0.000000\n0.000000 7.331305 0.000000\n0.000000 0.000000 10.211185\nNb Cr Ag S\n2 6 4 16\ndirect\n0.500000 0.703734 0.250000 Nb\n0.500000 0.296266 0.750000 Nb\n0.000000 0.743531 0.250000 Cr\n0.736685 0.500000 0.500000 Cr\n0.263315 0.500000 0.000000 Cr\n0.745578 0.000000 0.500000 Cr\n0.000000 0.256469 0.750000 Cr\n0.254422 0.000000 0.000000 Cr\n0.768911 0.778120 0.883775 Ag\n0.231089 0.221880 0.383775 Ag\n0.768911 0.221880 0.116225 Ag\n0.231089 0.778120 0.616225 Ag\n0.954782 0.744945 0.483507 S\n0.760349 0.502981 0.261445 S\n0.520846 0.752826 0.488548 S\n0.239651 0.497019 0.761445 S\n0.520846 0.247174 0.511452 S\n0.750292 0.042372 0.736749 S\n0.954782 0.255055 0.516493 S\n0.760349 0.497019 0.738555 S\n0.479154 0.247174 0.988548 S\n0.249708 0.042372 0.763251 S\n0.045218 0.255055 0.983507 S\n0.750292 0.957628 0.263251 S\n0.045218 0.744945 0.016493 S\n0.239651 0.502981 0.238555 S\n0.479154 0.752826 0.011452 S\n0.249708 0.957628 0.236749 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nb",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-Nb-S",
"density": 4.379495978629393,
"density_atomic": 0.05120080767317744,
"volume": 546.8663732558335,
"volume_molar": 11.761808130919032,
"formula_full": "Nb2 Cr6 Ag4 S16",
"formula_reduced": "NbCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -180.66693219,
"energy_per_atom": -6.4523904353571435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.61893219,
"band_gap": 0.1297000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0017686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.480000Z",
"spacegroup": 17
},
{
"id": "mp-1202073",
"created_at": "2022-09-04T14:42:02.457650Z",
"structure_string": "Be4 Co2 N4 O12 F16\n1.0\n5.513248 0.000000 0.000000\n0.000000 12.835313 0.000000\n-3.051816 0.000000 9.514888\nBe Co N O F\n4 2 4 12 16\ndirect\n0.252115 0.130002 0.669489 Be\n0.747885 0.630002 0.830511 Be\n0.747885 0.869998 0.330511 Be\n0.252115 0.369998 0.169489 Be\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.514960 0.819577 0.553880 N\n0.485040 0.319577 0.946120 N\n0.485040 0.180423 0.446120 N\n0.514960 0.680423 0.053880 N\n0.102904 0.585642 0.388521 O\n0.897096 0.085642 0.111479 O\n0.897096 0.414358 0.611479 O\n0.102904 0.914358 0.888521 O\n0.127357 0.607133 0.612843 O\n0.872643 0.107133 0.887157 O\n0.872643 0.392867 0.387157 O\n0.127357 0.892867 0.112843 O\n0.281374 0.437418 0.490146 O\n0.718626 0.937418 0.009854 O\n0.718626 0.562582 0.509854 O\n0.281374 0.062582 0.990146 O\n0.397333 0.217567 0.560030 F\n0.602667 0.717567 0.939970 F\n0.602667 0.782433 0.439970 F\n0.397333 0.282433 0.060030 F\n0.023489 0.181445 0.664612 F\n0.976511 0.681445 0.835388 F\n0.976511 0.818555 0.335388 F\n0.023489 0.318555 0.164612 F\n0.414454 0.042995 0.709473 F\n0.585546 0.542995 0.790527 F\n0.585546 0.957005 0.290527 F\n0.414454 0.457005 0.209473 F\n0.309219 0.107784 0.383879 F\n0.690781 0.607784 0.116121 F\n0.690781 0.892216 0.616121 F\n0.309219 0.392216 0.883879 F\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Be",
"Co",
"N",
"O",
"F"
],
"chemical_system": "Be-Co-F-N-O",
"density": 1.7409257445153272,
"density_atomic": 0.05643726037217804,
"volume": 673.3140437612899,
"volume_molar": 10.670505124250758,
"formula_full": "Be4 Co2 N4 O12 F16",
"formula_reduced": "Be2CoN2(O3F4)2",
"formula_anonymous": "AB2C2D6E8",
"energy": -185.80946686,
"energy_per_atom": -4.889722812105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.89746686,
"band_gap": 1.0082,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.9978619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.092000Z",
"spacegroup": 14
},
{
"id": "mp-858582",
"created_at": "2022-09-04T14:42:14.523961Z",
"structure_string": "Li3 Cu3 P2 O8\n1.0\n6.242873 0.000000 0.000000\n-0.014191 5.405618 0.000000\n-0.006783 -0.028913 5.115608\nLi Cu P O\n3 3 2 8\ndirect\n0.506300 0.000073 0.154641 Li\n0.003986 0.751745 0.326883 Li\n0.506844 0.254033 0.674105 Li\n0.507120 0.739370 0.663998 Cu\n0.006094 0.500235 0.817352 Cu\n0.994543 0.250843 0.332044 Cu\n0.001266 0.000460 0.830857 P\n0.501908 0.500498 0.180510 P\n0.110740 0.987861 0.098846 O\n0.698263 0.011494 0.830882 O\n0.094142 0.799553 0.679223 O\n0.617823 0.708622 0.298999 O\n0.199071 0.512211 0.189572 O\n0.595527 0.487788 0.904710 O\n0.592638 0.293603 0.318142 O\n0.121143 0.201612 0.699236 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.8610318552913863,
"density_atomic": 0.09268146129882526,
"volume": 172.63430869321868,
"volume_molar": 6.497675668474091,
"formula_full": "Li3 Cu3 P2 O8",
"formula_reduced": "Li3Cu3(PO4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -94.40824391,
"energy_per_atom": -5.900515244375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.91224391,
"band_gap": 0.3847000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.642000Z",
"spacegroup": 1
}
]
}