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=38",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=36",
"results": [
{
"id": "mp-757124",
"created_at": "2022-09-04T14:47:18.557352Z",
"structure_string": "Li4 V4 O10 F4\n1.0\n3.634136 6.056782 0.000000\n-3.634136 6.056782 0.000000\n0.000000 3.604620 5.860001\nLi V O F\n4 4 10 4\ndirect\n0.407176 0.440356 0.577779 Li\n0.026956 0.565459 0.952921 Li\n0.440356 0.407176 0.077779 Li\n0.565459 0.026956 0.452921 Li\n0.011531 0.031411 0.972578 V\n0.948455 0.532669 0.522313 V\n0.031411 0.011531 0.472578 V\n0.532669 0.948455 0.022313 V\n0.064159 0.671226 0.571967 O\n0.314056 0.945002 0.314198 O\n0.054137 0.909251 0.769863 O\n0.679584 0.686481 0.561985 O\n0.671226 0.064159 0.071967 O\n0.945002 0.314056 0.814198 O\n0.291996 0.961800 0.942578 O\n0.909251 0.054137 0.269863 O\n0.686481 0.679584 0.061985 O\n0.961800 0.291996 0.442578 O\n0.329422 0.377244 0.894687 F\n0.055256 0.656053 0.189292 F\n0.377244 0.329422 0.394687 F\n0.656053 0.055256 0.689292 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.0093747312267904,
"density_atomic": 0.08528091997062642,
"volume": 257.9709506836644,
"volume_molar": 7.061533531854751,
"formula_full": "Li4 V4 O10 F4",
"formula_reduced": "Li2V2O5F2",
"formula_anonymous": "A2B2C2D5",
"energy": -157.04584899,
"energy_per_atom": -7.138447681363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.52784899,
"band_gap": 1.7973,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.327000Z",
"spacegroup": 9
},
{
"id": "mp-23662",
"created_at": "2022-09-04T14:47:03.744852Z",
"structure_string": "Li8 B8 H32 O32\n1.0\n7.844409 0.000000 0.000000\n0.000000 8.634831 0.000000\n0.000000 0.000000 9.266105\nLi B H O\n8 8 32 32\ndirect\n0.372165 0.374282 0.301254 Li\n0.872165 0.125718 0.698746 Li\n0.627835 0.874282 0.198746 Li\n0.127835 0.625718 0.801254 Li\n0.627835 0.625718 0.698746 Li\n0.127835 0.874282 0.301254 Li\n0.372165 0.125718 0.801254 Li\n0.872165 0.374282 0.198746 Li\n0.671718 0.159663 0.408791 B\n0.171718 0.340337 0.591209 B\n0.328282 0.659663 0.091209 B\n0.828282 0.840337 0.908791 B\n0.328282 0.840337 0.591209 B\n0.828282 0.659663 0.408791 B\n0.671718 0.340337 0.908791 B\n0.171718 0.159663 0.091209 B\n0.923056 0.212999 0.427348 H\n0.423056 0.287001 0.572652 H\n0.076944 0.712999 0.072652 H\n0.576944 0.787001 0.927348 H\n0.076944 0.787001 0.572652 H\n0.576944 0.712999 0.427348 H\n0.923056 0.287001 0.927348 H\n0.423056 0.212999 0.072652 H\n0.983659 0.115383 0.244536 H\n0.483659 0.384617 0.755464 H\n0.016341 0.615383 0.255464 H\n0.516341 0.884617 0.744536 H\n0.016341 0.884617 0.755464 H\n0.516341 0.615383 0.244536 H\n0.983659 0.384617 0.744536 H\n0.483659 0.115383 0.255464 H\n0.104881 0.469622 0.413572 H\n0.604881 0.030378 0.586428 H\n0.895119 0.969622 0.086428 H\n0.395119 0.530378 0.913572 H\n0.895119 0.530378 0.586428 H\n0.395119 0.969622 0.413572 H\n0.104881 0.030378 0.913572 H\n0.604881 0.469622 0.086428 H\n0.642574 0.388429 0.468229 H\n0.142574 0.111571 0.531771 H\n0.357426 0.888429 0.031771 H\n0.857426 0.611571 0.968229 H\n0.357426 0.611571 0.531771 H\n0.857426 0.888429 0.468229 H\n0.642574 0.111571 0.968229 H\n0.142574 0.388429 0.031771 H\n0.839132 0.205868 0.346171 O\n0.339132 0.294132 0.653829 O\n0.160868 0.705868 0.153829 O\n0.660868 0.794132 0.846171 O\n0.160868 0.794132 0.653829 O\n0.660868 0.705868 0.346171 O\n0.839132 0.294132 0.846171 O\n0.339132 0.205868 0.153829 O\n0.570054 0.058344 0.314132 O\n0.070054 0.441656 0.685868 O\n0.429946 0.558344 0.185868 O\n0.929946 0.941656 0.814132 O\n0.429946 0.941656 0.685868 O\n0.929946 0.558344 0.314132 O\n0.570054 0.441656 0.814132 O\n0.070054 0.058344 0.185868 O\n0.710136 0.075097 0.544256 O\n0.210136 0.424903 0.455744 O\n0.289864 0.575097 0.955744 O\n0.789864 0.924903 0.044256 O\n0.289864 0.924903 0.455744 O\n0.789864 0.575097 0.544256 O\n0.710136 0.424903 0.044256 O\n0.210136 0.075097 0.955744 O\n0.567719 0.304705 0.433377 O\n0.067719 0.195295 0.566623 O\n0.432281 0.804705 0.066623 O\n0.932281 0.695295 0.933377 O\n0.432281 0.695295 0.566623 O\n0.932281 0.804705 0.433377 O\n0.567719 0.195295 0.933377 O\n0.067719 0.304705 0.066623 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"O"
],
"chemical_system": "B-H-Li-O",
"density": 1.8156022963838903,
"density_atomic": 0.12746140416497845,
"volume": 627.6409751178699,
"volume_molar": 4.7246778736293376,
"formula_full": "Li8 B8 H32 O32",
"formula_reduced": "LiB(HO)4",
"formula_anonymous": "ABC4D4",
"energy": -484.98360552,
"energy_per_atom": -6.062295069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -462.9996055200001,
"band_gap": 5.4506,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.810000Z",
"spacegroup": 61
},
{
"id": "mp-1209229",
"created_at": "2022-09-04T14:47:08.433510Z",
"structure_string": "Rb2 Ho2 Be2 F12\n1.0\n5.876583 0.000000 0.000000\n0.000000 6.543845 0.000000\n0.000000 2.870750 6.596095\nRb Ho Be F\n2 2 2 12\ndirect\n0.250000 0.076379 0.790251 Rb\n0.750000 0.923621 0.209749 Rb\n0.250000 0.390290 0.181283 Ho\n0.750000 0.609710 0.818717 Ho\n0.250000 0.766014 0.466121 Be\n0.750000 0.233986 0.533879 Be\n0.465335 0.760754 0.596424 F\n0.534665 0.239246 0.403576 F\n0.965335 0.239246 0.403576 F\n0.034665 0.760754 0.596424 F\n0.250000 0.564969 0.401456 F\n0.750000 0.435031 0.598544 F\n0.499110 0.673098 0.032517 F\n0.500890 0.326902 0.967483 F\n0.999110 0.326902 0.967483 F\n0.000890 0.673098 0.032517 F\n0.250000 0.993205 0.268127 F\n0.750000 0.006795 0.731873 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Ho",
"Be",
"F"
],
"chemical_system": "Be-F-Ho-Rb",
"density": 4.888880988866763,
"density_atomic": 0.07096230679593075,
"volume": 253.65579013325123,
"volume_molar": 8.486393737619212,
"formula_full": "Rb2 Ho2 Be2 F12",
"formula_reduced": "RbHoBeF6",
"formula_anonymous": "ABCD6",
"energy": -111.69781407,
"energy_per_atom": -6.205434115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.15381406999998,
"band_gap": 7.4885,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.992000Z",
"spacegroup": 11
},
{
"id": "mp-1227150",
"created_at": "2022-09-04T14:46:59.738004Z",
"structure_string": "Ca4 As12 F60\n1.0\n10.302916 0.000000 0.000000\n0.000000 10.659221 0.000000\n0.000000 0.000000 11.205096\nCa As F\n4 12 60\ndirect\n0.999800 0.128297 0.871281 Ca\n0.000200 0.628297 0.628719 Ca\n0.499800 0.371703 0.128719 Ca\n0.500200 0.871703 0.371281 Ca\n0.755630 0.067003 0.156629 As\n0.244370 0.567003 0.343371 As\n0.255630 0.432997 0.843371 As\n0.744370 0.932997 0.656629 As\n0.744265 0.433035 0.843519 As\n0.255735 0.933035 0.656481 As\n0.244265 0.066965 0.156481 As\n0.755735 0.566965 0.343519 As\n0.984855 0.753107 0.989529 As\n0.015145 0.253107 0.510471 As\n0.484855 0.746893 0.010471 As\n0.515145 0.246893 0.489529 As\n0.648256 0.002815 0.268344 F\n0.351744 0.502815 0.231656 F\n0.148256 0.497185 0.731656 F\n0.851744 0.997185 0.768344 F\n0.851510 0.497413 0.732086 F\n0.148490 0.997413 0.767914 F\n0.351510 0.002587 0.267914 F\n0.648490 0.502587 0.232086 F\n0.853819 0.934175 0.167889 F\n0.146181 0.434175 0.332111 F\n0.353819 0.565825 0.832111 F\n0.646181 0.065825 0.667889 F\n0.646794 0.565972 0.832921 F\n0.353206 0.065972 0.667079 F\n0.146794 0.934028 0.167079 F\n0.853206 0.434028 0.332921 F\n0.651470 0.203207 0.148437 F\n0.348530 0.703207 0.351563 F\n0.151470 0.296793 0.851563 F\n0.848530 0.796793 0.648437 F\n0.848082 0.296885 0.851457 F\n0.151918 0.796885 0.648543 F\n0.348082 0.203115 0.148543 F\n0.651918 0.703115 0.351457 F\n0.007672 0.915368 0.952004 F\n0.992328 0.415368 0.547996 F\n0.507672 0.584632 0.047996 F\n0.492328 0.084632 0.452004 F\n0.007464 0.702212 0.837741 F\n0.992536 0.202212 0.662259 F\n0.507464 0.797788 0.162259 F\n0.492536 0.297788 0.337741 F\n0.844760 0.143720 0.266202 F\n0.155240 0.643720 0.233798 F\n0.344760 0.356280 0.733798 F\n0.655240 0.856280 0.766202 F\n0.655452 0.356257 0.733177 F\n0.344548 0.856257 0.766823 F\n0.155452 0.143743 0.266823 F\n0.844548 0.643743 0.233177 F\n0.660414 0.999026 0.044692 F\n0.339586 0.499026 0.455308 F\n0.160414 0.500974 0.955308 F\n0.839586 0.000974 0.544692 F\n0.840232 0.499704 0.955880 F\n0.159768 0.999704 0.544120 F\n0.340232 0.000296 0.044120 F\n0.659768 0.500296 0.455880 F\n0.858124 0.133703 0.042846 F\n0.141876 0.633703 0.457154 F\n0.358124 0.366297 0.957154 F\n0.641876 0.866297 0.542846 F\n0.641885 0.365920 0.956815 F\n0.358115 0.865920 0.543185 F\n0.141885 0.134080 0.043185 F\n0.858115 0.634080 0.456815 F\n0.816303 0.760246 0.977802 F\n0.183697 0.260245 0.522198 F\n0.316303 0.739754 0.022198 F\n0.683697 0.239754 0.477802 F\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Ca",
"As",
"F"
],
"chemical_system": "As-Ca-F",
"density": 2.967751307317477,
"density_atomic": 0.06176072491985692,
"volume": 1230.55550430505,
"volume_molar": 9.750761131470783,
"formula_full": "Ca4 As12 F60",
"formula_reduced": "CaAs3F15",
"formula_anonymous": "AB3C15",
"energy": -388.1543201500001,
"energy_per_atom": -5.107293686184212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.43432015,
"band_gap": 5.0163,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.245000Z",
"spacegroup": 19
},
{
"id": "mp-976347",
"created_at": "2022-09-04T14:48:08.684692Z",
"structure_string": "Kr4\n1.0\n2.234396 -3.870087 0.000000\n2.234396 3.870087 0.000000\n0.000000 0.000000 15.054944\nKr\n4\ndirect\n0.000000 0.000000 0.000000 Kr\n0.333333 0.666667 0.250000 Kr\n0.000000 0.000000 0.500000 Kr\n0.666667 0.333333 0.750000 Kr\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Kr"
],
"chemical_system": "Kr",
"density": 2.1377293939629887,
"density_atomic": 0.015362785891887023,
"volume": 260.3694426355555,
"volume_molar": 39.199535828851516,
"formula_full": "Kr4",
"formula_reduced": "Kr",
"formula_anonymous": "A",
"energy": -0.22298219,
"energy_per_atom": -0.0557455475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -0.22298219,
"band_gap": 7.56,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.266000Z",
"spacegroup": 194
},
{
"id": "mp-1023953",
"created_at": "2022-09-04T14:47:23.065088Z",
"structure_string": "Mo2 Se2 S2\n1.0\n1.628045 -2.819857 0.000000\n1.628045 2.819857 0.000000\n0.000000 0.000000 22.986058\nMo Se S\n2 2 2\ndirect\n0.000000 0.000000 0.150436 Mo\n0.333333 0.666667 0.451442 Mo\n0.000000 0.000000 0.525313 Se\n0.000000 0.000000 0.377546 Se\n0.333333 0.666667 0.083283 S\n0.333333 0.666667 0.217585 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mo",
"Se",
"S"
],
"chemical_system": "Mo-S-Se",
"density": 3.256776961693817,
"density_atomic": 0.02842911017904919,
"volume": 211.05127674455656,
"volume_molar": 21.183008268890568,
"formula_full": "Mo2 Se2 S2",
"formula_reduced": "MoSeS",
"formula_anonymous": "ABC",
"energy": -43.44100581,
"energy_per_atom": -7.240167635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.49100581,
"band_gap": 0.6802999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.695000Z",
"spacegroup": 156
},
{
"id": "mp-1522360",
"created_at": "2022-09-04T14:48:14.555005Z",
"structure_string": "Ba4 Sr4 Tb4 Nb4 O24\n1.0\n8.465423 0.000000 0.000000\n0.000000 8.463364 0.000000\n0.000000 0.000000 8.465684\nBa Sr Tb Nb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.247362 0.249594 0.249280 Tb\n0.752638 0.750406 0.249280 Tb\n0.752638 0.249594 0.750720 Tb\n0.247362 0.750406 0.750720 Tb\n0.754450 0.751084 0.749136 Nb\n0.245550 0.248916 0.749136 Nb\n0.245550 0.751084 0.250864 Nb\n0.754450 0.248916 0.250864 Nb\n0.986490 0.211239 0.281552 O\n0.013510 0.788761 0.281552 O\n0.013510 0.211239 0.718448 O\n0.986490 0.788761 0.718448 O\n0.278378 0.985562 0.213103 O\n0.278378 0.014438 0.786897 O\n0.721622 0.014438 0.213103 O\n0.721622 0.985562 0.786897 O\n0.213181 0.283763 0.984710 O\n0.786819 0.283763 0.015290 O\n0.213181 0.716237 0.015290 O\n0.786819 0.716237 0.984710 O\n0.514815 0.273866 0.229029 O\n0.485185 0.726134 0.229029 O\n0.485185 0.273866 0.770971 O\n0.514815 0.726134 0.770971 O\n0.218085 0.513914 0.279856 O\n0.218085 0.486086 0.720144 O\n0.781915 0.486086 0.279856 O\n0.781915 0.513914 0.720144 O\n0.271432 0.226038 0.513101 O\n0.728568 0.226038 0.486899 O\n0.271432 0.773962 0.486899 O\n0.728568 0.773962 0.513101 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Tb",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Sr-Tb",
"density": 6.272483163940429,
"density_atomic": 0.06594870231365182,
"volume": 606.5320256001418,
"volume_molar": 9.131553084029944,
"formula_full": "Ba4 Sr4 Tb4 Nb4 O24",
"formula_reduced": "BaSrTbNbO6",
"formula_anonymous": "ABCDE6",
"energy": -329.84900528,
"energy_per_atom": -8.246225132,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.36100528,
"band_gap": 2.9826,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.154000Z",
"spacegroup": 16
},
{
"id": "mp-1205394",
"created_at": "2022-09-04T14:47:18.874563Z",
"structure_string": "K8 Sb4 F20\n1.0\n6.583387 0.000000 0.000000\n0.000000 7.788884 0.000000\n0.000000 5.383244 11.660543\nK Sb F\n8 4 20\ndirect\n0.745497 0.151072 0.455181 K\n0.245497 0.848928 0.044819 K\n0.254503 0.848928 0.544819 K\n0.754503 0.151072 0.955181 K\n0.261981 0.492428 0.380490 K\n0.761981 0.507572 0.119510 K\n0.738019 0.507572 0.619510 K\n0.238019 0.492428 0.880490 K\n0.227619 0.182993 0.702019 Sb\n0.727619 0.817007 0.797981 Sb\n0.772381 0.817007 0.297981 Sb\n0.272381 0.182993 0.202019 Sb\n0.301252 0.453404 0.611388 F\n0.801252 0.546596 0.888612 F\n0.698748 0.546596 0.388612 F\n0.198748 0.453404 0.111388 F\n0.424403 0.161548 0.573455 F\n0.924403 0.838452 0.926545 F\n0.575597 0.838452 0.426545 F\n0.075597 0.161548 0.073455 F\n0.005942 0.253398 0.573623 F\n0.505942 0.746602 0.926377 F\n0.994058 0.746602 0.426377 F\n0.494058 0.253398 0.073623 F\n0.453778 0.222865 0.809576 F\n0.953778 0.777135 0.690424 F\n0.546222 0.777135 0.190424 F\n0.046222 0.222865 0.309576 F\n0.021633 0.297598 0.780443 F\n0.521633 0.702402 0.719557 F\n0.978367 0.702402 0.219557 F\n0.478367 0.297598 0.280443 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 3.276514205058891,
"density_atomic": 0.05351882648419811,
"volume": 597.9204347735142,
"volume_molar": 11.252378192145317,
"formula_full": "K8 Sb4 F20",
"formula_reduced": "K2SbF5",
"formula_anonymous": "AB2C5",
"energy": -157.25798526,
"energy_per_atom": -4.914312039375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.01798526,
"band_gap": 4.6217,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.545000Z",
"spacegroup": 14
},
{
"id": "mp-5259",
"created_at": "2022-09-04T14:46:59.182512Z",
"structure_string": "Rb2 Al2 F8\n1.0\n5.214932 0.000000 0.000000\n0.000000 5.214932 0.000000\n0.000000 0.000000 6.409506\nRb Al F\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.278503 F\n0.000000 0.000000 0.721497 F\n0.500000 0.500000 0.721497 F\n0.000000 0.000000 0.278503 F\n0.215170 0.715170 0.000000 F\n0.284830 0.215170 0.000000 F\n0.715170 0.784830 0.000000 F\n0.784830 0.284830 0.000000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Al",
"F"
],
"chemical_system": "Al-F-Rb",
"density": 3.590352855536938,
"density_atomic": 0.06884293666900194,
"volume": 174.30982146645215,
"volume_molar": 8.747652339345372,
"formula_full": "Rb2 Al2 F8",
"formula_reduced": "RbAlF4",
"formula_anonymous": "ABC4",
"energy": -68.40635335,
"energy_per_atom": -5.700529445833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.71035335,
"band_gap": 6.9442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.951000Z",
"spacegroup": 127
},
{
"id": "mp-1031931",
"created_at": "2022-09-04T14:47:19.106298Z",
"structure_string": "Y1 Mg6 B1 O8\n1.0\n8.896936 0.000000 0.000000\n0.000000 4.377725 0.000000\n0.000000 0.000000 4.377725\nY Mg B O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.261738 0.000000 0.500000 Mg\n0.738262 0.000000 0.500000 Mg\n0.261738 0.500000 0.000000 Mg\n0.738262 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 B\n0.259970 0.000000 0.000000 O\n0.740030 0.000000 0.000000 O\n0.270948 0.500000 0.500000 O\n0.729052 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Y",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Y",
"density": 3.637903508641468,
"density_atomic": 0.0938388254084175,
"volume": 170.50511800806038,
"volume_molar": 6.41753638090594,
"formula_full": "Y1 Mg6 B1 O8",
"formula_reduced": "YMg6BO8",
"formula_anonymous": "ABC6D8",
"energy": -103.93645349,
"energy_per_atom": -6.496028343125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.44045349,
"band_gap": 6.106400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.134000Z",
"spacegroup": 123
},
{
"id": "mp-1522133",
"created_at": "2022-09-04T14:48:12.260209Z",
"structure_string": "Ba2 Sr2 Nd2 Sb2 O12\n1.0\n6.058589 -0.000576 -0.016000\n-0.004254 6.071955 -0.011650\n-0.027257 -0.020435 8.567382\nBa Sr Nd Sb O\n2 2 2 2 12\ndirect\n0.504414 0.519977 0.249984 Ba\n0.495586 0.480023 0.750016 Ba\n0.993946 0.029916 0.252572 Sr\n0.006054 0.970084 0.747428 Sr\n-0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.238670 0.199829 0.957441 O\n0.260812 0.703208 0.525838 O\n0.761330 0.800171 0.042559 O\n0.739188 0.296792 0.474162 O\n0.296440 0.740320 0.965955 O\n0.194432 0.232870 0.540534 O\n0.703560 0.259680 0.034045 O\n0.805568 0.767130 0.459466 O\n0.421574 0.998021 0.230361 O\n0.057047 0.465933 0.269115 O\n0.578426 0.001979 0.769639 O\n0.942953 0.534067 0.730885 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Nd-O-Sb-Sr",
"density": 6.184922985340235,
"density_atomic": 0.06345816292341656,
"volume": 315.1682790460964,
"volume_molar": 9.489938697512756,
"formula_full": "Ba2 Sr2 Nd2 Sb2 O12",
"formula_reduced": "BaSrNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -144.54334643,
"energy_per_atom": -7.2271673215000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.29934643,
"band_gap": 3.6367,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.108000Z",
"spacegroup": 2
},
{
"id": "mp-1521162",
"created_at": "2022-09-04T14:39:20.933699Z",
"structure_string": "Ba2 Sr2 Pr2 V2 O12\n1.0\n5.966096 -0.013124 -0.026783\n-0.016323 5.961770 -0.035369\n-0.042023 -0.053555 8.425526\nBa Sr Pr V O\n2 2 2 2 12\ndirect\n0.503856 0.518571 0.249620 Ba\n0.496144 0.481429 0.750380 Ba\n0.994248 0.032579 0.254529 Sr\n0.005752 0.967421 0.745471 Sr\n0.000000 0.500000 0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.500000 -0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.248610 0.196662 0.959657 O\n0.250206 0.697889 0.525221 O\n0.751390 0.803338 0.040343 O\n0.749794 0.302111 0.474779 O\n0.301961 0.749614 0.966899 O\n0.189753 0.240290 0.536463 O\n0.698039 0.250386 0.033101 O\n0.810247 0.759710 0.463537 O\n0.426141 0.000430 0.223709 O\n0.052755 0.470917 0.276158 O\n0.573859 -0.000430 0.776291 O\n0.947245 0.529083 0.723842 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"V",
"O"
],
"chemical_system": "Ba-O-Pr-Sr-V",
"density": 5.683123610505093,
"density_atomic": 0.06674155143394413,
"volume": 299.6633966442109,
"volume_molar": 9.023075776055748,
"formula_full": "Ba2 Sr2 Pr2 V2 O12",
"formula_reduced": "BaSrPrVO6",
"formula_anonymous": "ABCDE6",
"energy": -155.39920703,
"energy_per_atom": -7.769960351500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.75520703,
"band_gap": 1.8192,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.278000Z",
"spacegroup": 2
}
]
}