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=nsites&page=10131",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10129",
"results": [
{
"id": "mp-1190827",
"created_at": "2022-09-04T14:45:53.552092Z",
"structure_string": "Ba8 Co4 Ge8 O28\n1.0\n8.492882 0.002857 0.000230\n0.002857 8.495690 -0.001091\n0.000444 -0.001401 11.284451\nBa Co Ge O\n8 4 8 28\ndirect\n0.334135 0.165604 0.245607 Ba\n0.334446 0.165638 0.745742 Ba\n0.165885 0.665453 0.254300 Ba\n0.165919 0.665506 0.754091 Ba\n0.665580 0.834306 0.245944 Ba\n0.665864 0.834398 0.745844 Ba\n0.834117 0.334434 0.254057 Ba\n0.834227 0.334344 0.754264 Ba\n0.499911 0.499960 0.500100 Co\n0.000558 0.999703 0.000005 Co\n0.499860 0.499616 0.000093 Co\n0.000141 0.999780 0.500002 Co\n0.140597 0.359604 0.019128 Ge\n0.140586 0.359053 0.519315 Ge\n0.359515 0.859166 0.480575 Ge\n0.360023 0.858759 0.980778 Ge\n0.858590 0.640889 0.019161 Ge\n0.859042 0.640888 0.519399 Ge\n0.640830 0.140767 0.480683 Ge\n0.640858 0.140768 0.980930 Ge\n0.000068 0.500842 0.080860 O\n0.999693 0.499907 0.580949 O\n0.499924 0.000227 0.418977 O\n0.500277 0.999952 0.919129 O\n0.137733 0.361961 0.364786 O\n0.138180 0.362684 0.864483 O\n0.362569 0.861826 0.135425 O\n0.362234 0.862079 0.635126 O\n0.862113 0.637799 0.364863 O\n0.861868 0.637379 0.864514 O\n0.637064 0.138276 0.135561 O\n0.637733 0.137905 0.635226 O\n0.315980 0.420477 0.093250 O\n0.316179 0.420273 0.593046 O\n0.183701 0.919854 0.406759 O\n0.184069 0.919215 0.907217 O\n0.683515 0.579313 0.093362 O\n0.683380 0.580263 0.593320 O\n0.816601 0.079901 0.406852 O\n0.816823 0.080375 0.907194 O\n0.579917 0.316485 0.406954 O\n0.579579 0.316047 0.906778 O\n0.918551 0.816896 0.092758 O\n0.920419 0.816412 0.593271 O\n0.420937 0.683663 0.406586 O\n0.421409 0.683470 0.906564 O\n0.079241 0.184273 0.092905 O\n0.079559 0.183611 0.593265 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Ge",
"O"
],
"chemical_system": "Ba-Co-Ge-O",
"density": 4.820163332932449,
"density_atomic": 0.05895316308405735,
"volume": 814.2056759797609,
"volume_molar": 10.215127475710563,
"formula_full": "Ba8 Co4 Ge8 O28",
"formula_reduced": "Ba2CoGe2O7",
"formula_anonymous": "AB2C2D7",
"energy": -339.00876750000003,
"energy_per_atom": -7.062682656250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.2207675,
"band_gap": 2.124000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.507000Z",
"spacegroup": 113
},
{
"id": "mp-1208805",
"created_at": "2022-09-04T14:45:54.096806Z",
"structure_string": "Sr12 Fe3 Rh6 O27\n1.0\n4.868550 -8.432576 0.000000\n4.868550 8.432576 0.000000\n0.000000 0.000000 8.132205\nSr Fe Rh O\n12 3 6 27\ndirect\n0.673525 0.673525 0.500000 Sr\n0.326475 0.000000 0.500000 Sr\n0.000000 0.326475 0.500000 Sr\n0.694786 0.027402 0.245998 Sr\n0.972598 0.667384 0.245998 Sr\n0.305214 0.332616 0.754002 Sr\n0.332616 0.305214 0.245998 Sr\n0.027402 0.694786 0.754002 Sr\n0.667384 0.972598 0.754002 Sr\n0.636360 0.636360 0.000000 Sr\n0.363640 0.000000 0.000000 Sr\n0.000000 0.363640 0.000000 Sr\n0.666667 0.333333 0.765076 Fe\n0.333333 0.666667 0.234924 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.429318 Rh\n0.333333 0.666667 0.570682 Rh\n0.000000 0.000000 0.338340 Rh\n0.000000 0.000000 0.661660 Rh\n0.666667 0.333333 0.105323 Rh\n0.333333 0.666667 0.894677 Rh\n0.842534 0.349997 0.265876 O\n0.650003 0.492537 0.265876 O\n0.157466 0.507463 0.734124 O\n0.507463 0.157466 0.265876 O\n0.349997 0.842534 0.734124 O\n0.492537 0.650003 0.734124 O\n0.163745 0.163745 0.500000 O\n0.836255 0.000000 0.500000 O\n0.000000 0.836255 0.500000 O\n0.007306 0.161861 0.175781 O\n0.838139 0.845446 0.175781 O\n0.992694 0.154554 0.824219 O\n0.154554 0.992694 0.175781 O\n0.161861 0.007306 0.824219 O\n0.845446 0.838139 0.824219 O\n0.318041 0.504498 0.408725 O\n0.495502 0.813543 0.408725 O\n0.681959 0.186457 0.591275 O\n0.186457 0.681959 0.408725 O\n0.504498 0.318041 0.591275 O\n0.813543 0.495502 0.591275 O\n0.318440 0.499890 0.055438 O\n0.500110 0.818550 0.055438 O\n0.681560 0.181450 0.944562 O\n0.181450 0.681560 0.055438 O\n0.499890 0.318440 0.944562 O\n0.818550 0.500110 0.944562 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"Rh",
"O"
],
"chemical_system": "Fe-O-Rh-Sr",
"density": 5.64116696395755,
"density_atomic": 0.07188578590916263,
"volume": 667.72588478972,
"volume_molar": 8.377373473540077,
"formula_full": "Sr12 Fe3 Rh6 O27",
"formula_reduced": "Sr4FeRh2O9",
"formula_anonymous": "AB2C4D9",
"energy": -334.54027986,
"energy_per_atom": -6.96958916375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.22327986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.8015127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.894000Z",
"spacegroup": 150
},
{
"id": "mp-736665",
"created_at": "2022-09-04T14:45:42.079686Z",
"structure_string": "Hg8 H8 C8 N4 Cl20\n1.0\n7.432868 0.000000 0.000000\n0.000000 10.865500 0.000000\n0.000000 7.162894 16.996012\nHg H C N Cl\n8 8 8 4 20\ndirect\n0.864601 0.675104 0.902531 Hg\n0.635399 0.675104 0.402531 Hg\n0.135399 0.324896 0.097469 Hg\n0.364601 0.324896 0.597469 Hg\n0.626140 0.502056 0.155981 Hg\n0.873860 0.502056 0.655981 Hg\n0.373860 0.497944 0.844019 Hg\n0.126140 0.497944 0.344019 Hg\n0.823982 0.019313 0.838670 H\n0.676018 0.019313 0.338670 H\n0.176018 0.980687 0.161330 H\n0.323982 0.980687 0.661330 H\n0.628067 0.203112 0.798331 H\n0.871933 0.203112 0.298331 H\n0.371933 0.796888 0.201669 H\n0.128067 0.796888 0.701669 H\n0.528545 0.012178 0.882154 C\n0.971455 0.012178 0.382154 C\n0.471455 0.987822 0.117846 C\n0.028545 0.987822 0.617846 C\n0.715463 0.278016 0.429048 C\n0.784537 0.278016 0.929048 C\n0.284537 0.721984 0.570952 C\n0.215463 0.721984 0.070952 C\n0.607491 0.104196 0.836691 N\n0.892509 0.104196 0.336691 N\n0.392509 0.895804 0.163309 N\n0.107491 0.895804 0.663309 N\n0.563381 0.401700 0.736079 Cl\n0.936619 0.401700 0.236079 Cl\n0.436619 0.598300 0.263921 Cl\n0.063381 0.598300 0.763921 Cl\n0.517351 0.964680 0.340138 Cl\n0.982649 0.964680 0.840138 Cl\n0.482649 0.035320 0.659862 Cl\n0.017351 0.035320 0.159862 Cl\n0.789279 0.364544 0.981356 Cl\n0.710721 0.364544 0.481356 Cl\n0.210721 0.635456 0.018644 Cl\n0.289279 0.635456 0.518644 Cl\n0.718091 0.714726 0.062761 Cl\n0.781909 0.714726 0.562761 Cl\n0.281909 0.285274 0.937239 Cl\n0.218091 0.285274 0.437239 Cl\n0.973463 0.708543 0.308847 Cl\n0.526537 0.708543 0.808847 Cl\n0.026537 0.291457 0.691153 Cl\n0.473463 0.291457 0.191153 Cl\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Hg-N",
"density": 2.9928702501897746,
"density_atomic": 0.03496939123336575,
"volume": 1372.6289851509111,
"volume_molar": 17.221176999655704,
"formula_full": "Hg8 H8 C8 N4 Cl20",
"formula_reduced": "Hg2H2C2NCl5",
"formula_anonymous": "AB2C2D2E5",
"energy": -173.71176559999998,
"energy_per_atom": -3.618995116666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.9877656,
"band_gap": 0.5335000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.233000Z",
"spacegroup": 14
},
{
"id": "mp-777804",
"created_at": "2022-09-04T14:45:36.991472Z",
"structure_string": "Li8 Fe8 F32\n1.0\n8.614165 0.000000 0.000000\n0.000000 8.675455 0.000000\n0.000000 0.000000 8.819320\nLi Fe F\n8 8 32\ndirect\n0.283075 0.192903 0.969690 Li\n0.283075 0.192903 0.530310 Li\n0.216925 0.692903 0.030310 Li\n0.216925 0.692903 0.469690 Li\n0.783075 0.307097 0.969690 Li\n0.783075 0.307097 0.530310 Li\n0.716925 0.807097 0.469690 Li\n0.716925 0.807097 0.030310 Li\n0.937231 0.614756 0.750000 Fe\n0.112507 0.994444 0.750000 Fe\n0.387493 0.494444 0.250000 Fe\n0.562769 0.114756 0.250000 Fe\n0.437231 0.885244 0.750000 Fe\n0.612507 0.505556 0.750000 Fe\n0.887493 0.005556 0.250000 Fe\n0.062769 0.385244 0.250000 Fe\n0.925839 0.869116 0.090443 F\n0.925839 0.869116 0.409557 F\n0.078422 0.591451 0.905172 F\n0.078422 0.591451 0.594828 F\n0.054689 0.152590 0.250000 F\n0.160691 0.602580 0.250000 F\n0.249047 0.865956 0.606688 F\n0.249047 0.865956 0.893312 F\n0.250953 0.365956 0.106688 F\n0.250953 0.365956 0.393312 F\n0.339309 0.102580 0.750000 F\n0.445311 0.652590 0.750000 F\n0.421578 0.091451 0.094828 F\n0.421578 0.091451 0.405172 F\n0.574161 0.369116 0.909557 F\n0.574161 0.369116 0.590443 F\n0.425839 0.630884 0.090443 F\n0.425839 0.630884 0.409557 F\n0.578422 0.908549 0.594828 F\n0.578422 0.908549 0.905172 F\n0.554689 0.347410 0.250000 F\n0.660691 0.897420 0.250000 F\n0.749047 0.634044 0.606688 F\n0.749047 0.634044 0.893312 F\n0.750953 0.134044 0.106688 F\n0.750953 0.134044 0.393312 F\n0.839309 0.397420 0.750000 F\n0.945311 0.847410 0.750000 F\n0.921578 0.408549 0.094828 F\n0.921578 0.408549 0.405172 F\n0.074161 0.130884 0.590443 F\n0.074161 0.130884 0.909557 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.797204430660653,
"density_atomic": 0.07282838659896639,
"volume": 659.0836656085038,
"volume_molar": 8.268947097731626,
"formula_full": "Li8 Fe8 F32",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -276.03407397,
"energy_per_atom": -5.7507098743750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.20207397,
"band_gap": 3.127,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0012446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.466000Z",
"spacegroup": 62
},
{
"id": "mp-775946",
"created_at": "2022-09-04T14:45:42.026810Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.198100 0.000137 0.012987\n1.345975 8.141613 -6.504124\n1.701222 7.847636 6.732417\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.001125 0.268008 0.081759 Li\n0.332477 0.399291 0.586398 Li\n0.666472 0.063873 0.255154 Li\n0.331722 0.935194 0.745589 Li\n0.668275 0.602652 0.411826 Li\n0.999215 0.731289 0.919271 Li\n0.000346 0.999700 0.999915 Mn\n0.499442 0.500422 0.000617 Mn\n0.331505 0.667410 0.667249 Mn\n0.166462 0.833199 0.333546 V\n0.668894 0.332578 0.333410 V\n0.834666 0.166489 0.665282 V\n0.187087 0.134205 0.371908 P\n0.150298 0.531666 0.293414 P\n0.521049 0.802258 0.039041 P\n0.480110 0.197821 0.960076 P\n0.851921 0.470435 0.707710 P\n0.810058 0.863645 0.627613 P\n0.253464 0.110858 0.025576 O\n0.025755 0.667504 0.321372 O\n0.118617 0.133416 0.519509 O\n0.219573 0.532646 0.145088 O\n0.076652 0.558050 0.641885 O\n0.055574 0.815568 0.701498 O\n0.409387 0.222331 0.307063 O\n0.392038 0.483528 0.368495 O\n0.310300 0.998471 0.343309 O\n0.455390 0.800618 0.185965 O\n0.362333 0.333010 0.993713 O\n0.724693 0.146929 0.034618 O\n0.276336 0.853247 0.964602 O\n0.638770 0.666784 0.006242 O\n0.547118 0.200129 0.812749 O\n0.690325 0.999274 0.658374 O\n0.608172 0.519056 0.632708 O\n0.586369 0.775518 0.693975 O\n0.943951 0.181777 0.297715 O\n0.927370 0.443857 0.358660 O\n0.781953 0.467650 0.856042 O\n0.876901 0.865630 0.480399 O\n0.972596 0.334860 0.677244 O\n0.747712 0.889068 0.972980 O\n0.070354 0.065860 0.793055 F\n0.253043 0.604057 0.869726 F\n0.402816 0.732063 0.459569 F\n0.600407 0.270343 0.532929 F\n0.740719 0.393484 0.138464 F\n0.930193 0.934277 0.206701 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1481640989267494,
"density_atomic": 0.08724131703789223,
"volume": 550.1980211870457,
"volume_molar": 6.902854019712191,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.15856188,
"energy_per_atom": -7.5033033725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.79456188,
"band_gap": 0.3408000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.704000Z",
"spacegroup": 1
},
{
"id": "mp-24193",
"created_at": "2022-09-04T14:45:36.545571Z",
"structure_string": "Na8 H24 O16\n1.0\n6.163825 0.000000 0.000000\n0.000000 6.211340 0.000000\n0.000000 0.000000 11.508067\nNa H O\n8 24 16\ndirect\n0.139812 0.301890 0.561598 Na\n0.860188 0.801890 0.938402 Na\n0.639812 0.198110 0.438402 Na\n0.360188 0.698110 0.061598 Na\n0.860188 0.698110 0.438402 Na\n0.139812 0.198110 0.061598 Na\n0.360188 0.801890 0.561598 Na\n0.639812 0.301890 0.938402 Na\n0.438037 0.124589 0.708916 H\n0.561963 0.624589 0.791084 H\n0.938037 0.375411 0.291084 H\n0.061963 0.875411 0.208916 H\n0.561963 0.875411 0.291084 H\n0.438037 0.375411 0.208916 H\n0.061963 0.624589 0.708916 H\n0.938037 0.124589 0.791084 H\n0.278489 0.570670 0.864781 H\n0.721511 0.070670 0.635219 H\n0.778489 0.929330 0.135219 H\n0.221511 0.429330 0.364781 H\n0.721511 0.429330 0.135219 H\n0.278489 0.929330 0.364781 H\n0.221511 0.070670 0.864781 H\n0.778489 0.570670 0.635219 H\n0.570032 0.397187 0.633203 H\n0.429968 0.897187 0.866797 H\n0.070032 0.102813 0.366797 H\n0.070032 0.397187 0.866797 H\n0.429968 0.602813 0.366797 H\n0.570032 0.102813 0.133203 H\n0.929968 0.897187 0.633203 H\n0.929968 0.602813 0.133203 H\n0.886180 0.445278 0.129373 O\n0.970516 0.147095 0.874101 O\n0.529484 0.852905 0.374101 O\n0.470516 0.352905 0.125899 O\n0.970516 0.352905 0.374101 O\n0.029484 0.852905 0.125899 O\n0.470516 0.147095 0.625899 O\n0.529484 0.647095 0.874101 O\n0.113820 0.554722 0.870627 O\n0.886180 0.054722 0.629373 O\n0.613820 0.945278 0.129373 O\n0.386180 0.445278 0.370627 O\n0.613820 0.554722 0.629373 O\n0.113820 0.945278 0.370627 O\n0.386180 0.054722 0.870627 O\n0.029484 0.647095 0.625899 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"H",
"O"
],
"chemical_system": "H-Na-O",
"density": 1.7491290502613817,
"density_atomic": 0.1089439840260202,
"volume": 440.59339695651,
"volume_molar": 5.527740529997206,
"formula_full": "Na8 H24 O16",
"formula_reduced": "NaH3O2",
"formula_anonymous": "AB2C3",
"energy": -240.39350686999995,
"energy_per_atom": -5.008198059791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.40150687,
"band_gap": 4.3479,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.143000Z",
"spacegroup": 61
},
{
"id": "mp-555133",
"created_at": "2022-09-04T14:45:55.564421Z",
"structure_string": "As4 C8 N4 O8 F24\n1.0\n5.417949 0.000000 0.000000\n0.000000 8.823677 0.000000\n0.000000 2.776486 15.143397\nAs C N O F\n4 8 4 8 24\ndirect\n0.760731 0.793003 0.901518 As\n0.739269 0.793003 0.401518 As\n0.239269 0.206997 0.098482 As\n0.260731 0.206997 0.598482 As\n0.351134 0.862781 0.641534 C\n0.851134 0.137219 0.858466 C\n0.648866 0.137219 0.358466 C\n0.148866 0.862781 0.141534 C\n0.412453 0.649550 0.166652 C\n0.912453 0.350450 0.333348 C\n0.587547 0.350450 0.833348 C\n0.087547 0.649550 0.666652 C\n0.208144 0.713151 0.159179 N\n0.708144 0.286849 0.340821 N\n0.291856 0.713151 0.659179 N\n0.791856 0.286849 0.840821 N\n0.589360 0.574126 0.176791 O\n0.701719 0.029030 0.875691 O\n0.910640 0.574126 0.676791 O\n0.798281 0.029030 0.375691 O\n0.201719 0.970970 0.624309 O\n0.410640 0.425874 0.823209 O\n0.089360 0.425874 0.323209 O\n0.298281 0.970970 0.124309 O\n0.428253 0.201861 0.006655 F\n0.944610 0.820672 0.805670 F\n0.502540 0.209338 0.164164 F\n0.997460 0.209338 0.664164 F\n0.590887 0.887385 0.644127 F\n0.444610 0.179328 0.694330 F\n0.204031 0.406013 0.077649 F\n0.071747 0.201861 0.506655 F\n0.555390 0.820672 0.305670 F\n0.409113 0.112615 0.355873 F\n0.295969 0.406013 0.577649 F\n0.571747 0.798139 0.993345 F\n0.018779 0.826685 0.964145 F\n0.518779 0.173315 0.535855 F\n0.055390 0.179328 0.194330 F\n0.497460 0.790662 0.835836 F\n0.704031 0.593987 0.422351 F\n0.481221 0.826685 0.464145 F\n0.981221 0.173315 0.035855 F\n0.002540 0.790662 0.335836 F\n0.795969 0.593987 0.922351 F\n0.928253 0.798139 0.493345 F\n0.909113 0.887385 0.144127 F\n0.090887 0.112615 0.855873 F\n",
"nsites": 48,
"nelements": 5,
"elements": [
"As",
"C",
"N",
"O",
"F"
],
"chemical_system": "As-C-F-N-O",
"density": 2.3757382894292074,
"density_atomic": 0.06630303596080744,
"volume": 723.9487499241121,
"volume_molar": 9.08275265639384,
"formula_full": "As4 C8 N4 O8 F24",
"formula_reduced": "AsC2N(OF3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -299.35131088,
"energy_per_atom": -6.236485643333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.32331088,
"band_gap": 4.6508,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.206000Z",
"spacegroup": 14
},
{
"id": "mp-1645663",
"created_at": "2022-09-04T14:45:59.267015Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.955082 0.091177 -0.144299\n0.901446 7.224357 2.840463\n-0.547511 -7.525815 17.546247\nLi Mn Co O\n14 8 2 24\ndirect\n0.665829 0.751048 0.082759 Li\n0.667500 0.248949 0.583907 Li\n0.786691 0.396108 0.044495 Li\n0.785683 0.896348 0.544686 Li\n0.547652 0.103656 0.121981 Li\n0.546642 0.603894 0.622170 Li\n0.151258 0.881811 0.201314 Li\n0.156625 0.378050 0.702894 Li\n0.182065 0.118190 0.465352 Li\n0.176702 0.621951 0.963770 Li\n0.494681 0.373333 0.375657 Li\n0.497244 0.876336 0.875899 Li\n0.838640 0.626669 0.291010 Li\n0.836094 0.123664 0.790765 Li\n0.022657 0.992861 0.002316 Mn\n0.019782 0.489992 0.503376 Mn\n0.313550 0.510004 0.163293 Mn\n0.310681 0.007140 0.664351 Mn\n0.337266 0.749778 0.417325 Mn\n0.348578 0.250000 0.915209 Mn\n0.996060 0.250216 0.249345 Mn\n0.984779 0.750009 0.751459 Mn\n0.666677 0.500000 0.833331 Co\n0.666655 0.999998 0.333334 Co\n0.467581 0.166287 0.013785 O\n0.464191 0.661439 0.515406 O\n0.869137 0.338559 0.151261 O\n0.865753 0.833718 0.652881 O\n0.770957 0.666079 0.184604 O\n0.768305 0.163304 0.685120 O\n0.562373 0.333918 0.482064 O\n0.565032 0.836695 0.981546 O\n0.082657 0.182902 0.348517 O\n0.049379 0.680132 0.849549 O\n0.250661 0.817093 0.318150 O\n0.283975 0.319871 0.817115 O\n0.732904 0.927427 0.437477 O\n0.719066 0.438183 0.931784 O\n0.600421 0.072571 0.229191 O\n0.614282 0.561820 0.734880 O\n0.085937 0.947277 0.096104 O\n0.085833 0.445456 0.597576 O\n0.247500 0.554543 0.069092 O\n0.247392 0.052726 0.570563 O\n0.385549 0.432280 0.264478 O\n0.370213 0.933660 0.765796 O\n0.947779 0.567717 0.402190 O\n0.963132 0.066340 0.900868 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.950051858890768,
"density_atomic": 0.10994506602185476,
"volume": 436.5816651604776,
"volume_molar": 5.477408835065801,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.89827189,
"energy_per_atom": -6.893713997708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.79027189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0004024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.532000Z",
"spacegroup": 2
},
{
"id": "mp-18628",
"created_at": "2022-09-04T14:45:38.711291Z",
"structure_string": "Dy20 B8 C20\n1.0\n8.159928 0.000000 0.000000\n0.000000 8.159928 0.000000\n0.000000 0.000000 10.766771\nDy B C\n20 8 20\ndirect\n0.500000 0.000000 0.638949 Dy\n0.000000 0.500000 0.861051 Dy\n0.000000 0.500000 0.361051 Dy\n0.500000 0.000000 0.138949 Dy\n0.286673 0.406599 0.600262 Dy\n0.713327 0.593401 0.600262 Dy\n0.406599 0.286673 0.899738 Dy\n0.906599 0.213327 0.600262 Dy\n0.093401 0.786673 0.600262 Dy\n0.213327 0.906599 0.899738 Dy\n0.786673 0.093401 0.899738 Dy\n0.593401 0.713327 0.899738 Dy\n0.213327 0.093401 0.399738 Dy\n0.786673 0.906599 0.399738 Dy\n0.093401 0.213327 0.100262 Dy\n0.593401 0.286673 0.399738 Dy\n0.406599 0.713327 0.399738 Dy\n0.286673 0.593401 0.100262 Dy\n0.713327 0.406599 0.100262 Dy\n0.906599 0.786673 0.100262 Dy\n0.343917 0.343917 0.250000 B\n0.843917 0.843917 0.750000 B\n0.656083 0.343917 0.750000 B\n0.343917 0.656083 0.750000 B\n0.156083 0.156083 0.750000 B\n0.156083 0.843917 0.250000 B\n0.843917 0.156083 0.250000 B\n0.656083 0.656083 0.250000 B\n0.000000 0.500000 0.597005 C\n0.000000 0.500000 0.097005 C\n0.500000 0.000000 0.402995 C\n0.500000 0.000000 0.902995 C\n0.302163 0.398128 0.375815 C\n0.697837 0.601872 0.375815 C\n0.398128 0.302163 0.124185 C\n0.898128 0.197837 0.375815 C\n0.101872 0.802163 0.375815 C\n0.197837 0.898128 0.124185 C\n0.802163 0.101872 0.124185 C\n0.601872 0.697837 0.124185 C\n0.898128 0.802163 0.875815 C\n0.697837 0.398128 0.875815 C\n0.302163 0.601872 0.875815 C\n0.398128 0.697837 0.624185 C\n0.601872 0.302163 0.624185 C\n0.101872 0.197837 0.875815 C\n0.802163 0.898128 0.624185 C\n0.197837 0.101872 0.624185 C\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Dy",
"B",
"C"
],
"chemical_system": "B-C-Dy",
"density": 8.284641604535535,
"density_atomic": 0.06695501440946204,
"volume": 716.8992557668192,
"volume_molar": 8.994308810347974,
"formula_full": "Dy20 B8 C20",
"formula_reduced": "Dy5B2C5",
"formula_anonymous": "A2B5C5",
"energy": -350.94276762,
"energy_per_atom": -7.31130765875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.94276762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0313738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.809000Z",
"spacegroup": 130
},
{
"id": "mp-683942",
"created_at": "2022-09-04T14:45:59.246591Z",
"structure_string": "Ba4 U4 Se8 O32\n1.0\n9.017914 0.000000 0.000000\n0.000000 7.835189 0.000000\n0.000000 4.053110 13.218712\nBa U Se O\n4 4 8 32\ndirect\n0.931104 0.324807 0.185917 Ba\n0.568896 0.324807 0.685917 Ba\n0.068896 0.675193 0.814083 Ba\n0.431104 0.675193 0.314083 Ba\n0.090008 0.236275 0.711294 U\n0.909992 0.763725 0.288706 U\n0.409992 0.236275 0.211294 U\n0.590008 0.763725 0.788706 U\n0.209292 0.959093 0.116222 Se\n0.709292 0.040907 0.383778 Se\n0.083781 0.345228 0.443695 Se\n0.416219 0.345228 0.943695 Se\n0.583781 0.654772 0.056305 Se\n0.916219 0.654772 0.556305 Se\n0.290708 0.959093 0.616222 Se\n0.790708 0.040907 0.883778 Se\n0.519345 0.281052 0.057126 O\n0.052613 0.546656 0.016446 O\n0.447387 0.546656 0.516446 O\n0.105379 0.943629 0.635585 O\n0.187782 0.166792 0.141055 O\n0.394621 0.943629 0.135585 O\n0.148404 0.791557 0.226979 O\n0.687782 0.833208 0.358945 O\n0.980655 0.281052 0.557126 O\n0.102895 0.021404 0.819132 O\n0.711457 0.644719 0.714433 O\n0.648404 0.208443 0.273021 O\n0.351596 0.791557 0.726979 O\n0.602895 0.978596 0.680868 O\n0.605379 0.056371 0.864415 O\n0.552613 0.453344 0.483554 O\n0.947387 0.453344 0.983554 O\n0.894621 0.056371 0.364415 O\n0.949692 0.454195 0.354193 O\n0.449692 0.545805 0.145807 O\n0.480655 0.718948 0.942874 O\n0.397105 0.021404 0.319132 O\n0.897105 0.978596 0.180868 O\n0.019345 0.718948 0.442874 O\n0.211457 0.355281 0.785567 O\n0.788543 0.644719 0.214433 O\n0.288543 0.355281 0.285567 O\n0.812218 0.833208 0.858945 O\n0.550308 0.454195 0.854193 O\n0.312218 0.166792 0.641055 O\n0.050308 0.545805 0.645807 O\n0.851596 0.208443 0.773021 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"U",
"Se",
"O"
],
"chemical_system": "Ba-O-Se-U",
"density": 4.702663797935959,
"density_atomic": 0.05139211966706975,
"volume": 933.9953345173404,
"volume_molar": 11.718023695097315,
"formula_full": "Ba4 U4 Se8 O32",
"formula_reduced": "BaU(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -327.32895789,
"energy_per_atom": -6.819353289375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.17695789,
"band_gap": 0.3845999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.025251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.124000Z",
"spacegroup": 14
},
{
"id": "mp-1201964",
"created_at": "2022-09-04T14:45:38.137987Z",
"structure_string": "Na4 B4 H32 N8\n1.0\n6.756717 0.000000 0.000000\n0.000000 7.660302 0.000000\n0.000000 2.776462 8.701996\nNa B H N\n4 4 32 8\ndirect\n0.248062 0.402274 0.643283 Na\n0.748062 0.597726 0.856717 Na\n0.751938 0.597726 0.356717 Na\n0.251938 0.402274 0.143283 Na\n0.290133 0.677657 0.310510 B\n0.790133 0.322343 0.189490 B\n0.709867 0.322343 0.689490 B\n0.209867 0.677657 0.810510 B\n0.190326 0.536542 0.341727 H\n0.690326 0.463458 0.158273 H\n0.809674 0.463458 0.658273 H\n0.309674 0.536542 0.841727 H\n0.436326 0.650554 0.394285 H\n0.936326 0.349446 0.105715 H\n0.563674 0.349446 0.605715 H\n0.063674 0.650554 0.894285 H\n0.191549 0.800047 0.335426 H\n0.691549 0.199953 0.164574 H\n0.808451 0.199953 0.664574 H\n0.308451 0.800047 0.835426 H\n0.339793 0.722692 0.174077 H\n0.839793 0.277308 0.325923 H\n0.660207 0.277308 0.825923 H\n0.160207 0.722692 0.674077 H\n0.318779 0.042165 0.102002 H\n0.818779 0.957835 0.397998 H\n0.681221 0.957835 0.897998 H\n0.181221 0.042165 0.602002 H\n0.454797 0.191322 0.973057 H\n0.954797 0.808678 0.526943 H\n0.545203 0.808678 0.026943 H\n0.045203 0.191322 0.473057 H\n0.190345 0.024433 0.882902 H\n0.690345 0.975567 0.617098 H\n0.809655 0.975567 0.117098 H\n0.309655 0.024433 0.382902 H\n0.046361 0.180497 0.919221 H\n0.546361 0.819503 0.580779 H\n0.953639 0.819503 0.080779 H\n0.453639 0.180497 0.419221 H\n0.187984 0.154735 0.892708 N\n0.687984 0.845265 0.607292 N\n0.812016 0.845265 0.107292 N\n0.312016 0.154735 0.392708 N\n0.314450 0.165573 0.016862 N\n0.814450 0.834427 0.483138 N\n0.685550 0.834427 0.983138 N\n0.185550 0.165573 0.516862 N\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"N"
],
"chemical_system": "B-H-N-Na",
"density": 1.030497930437686,
"density_atomic": 0.10657141624581826,
"volume": 450.4021968637718,
"volume_molar": 5.6508029752643,
"formula_full": "Na4 B4 H32 N8",
"formula_reduced": "NaB(H4N)2",
"formula_anonymous": "ABC2D8",
"energy": -219.96728925,
"energy_per_atom": -4.582651859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.07928925,
"band_gap": 5.144,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.386000Z",
"spacegroup": 14
},
{
"id": "mp-1201960",
"created_at": "2022-09-04T14:45:36.938270Z",
"structure_string": "Cs24 Ga8 P16\n1.0\n8.856182 0.000000 0.000000\n0.000000 11.379077 0.000000\n0.000000 3.473046 18.973027\nCs Ga P\n24 8 16\ndirect\n0.080338 0.623254 0.110461 Cs\n0.580338 0.376746 0.389539 Cs\n0.919662 0.376746 0.889539 Cs\n0.419662 0.623254 0.610461 Cs\n0.621032 0.710849 0.159988 Cs\n0.121032 0.289151 0.340012 Cs\n0.378968 0.289151 0.840012 Cs\n0.878968 0.710849 0.659988 Cs\n0.468131 0.850368 0.968089 Cs\n0.968131 0.149632 0.531911 Cs\n0.531869 0.149632 0.031911 Cs\n0.031869 0.850368 0.468089 Cs\n0.596433 0.738813 0.423415 Cs\n0.096433 0.261187 0.076585 Cs\n0.403567 0.261187 0.576585 Cs\n0.903567 0.738813 0.923415 Cs\n0.948493 0.920472 0.241355 Cs\n0.448493 0.079528 0.258645 Cs\n0.051507 0.079528 0.758645 Cs\n0.551507 0.920472 0.741355 Cs\n0.252317 0.637746 0.292024 Cs\n0.752317 0.362254 0.207976 Cs\n0.747683 0.362254 0.707976 Cs\n0.247683 0.637746 0.792024 Cs\n0.117821 0.954441 0.055967 Ga\n0.617821 0.045559 0.444033 Ga\n0.882179 0.045559 0.944033 Ga\n0.382179 0.954441 0.555967 Ga\n0.944935 0.538743 0.424587 Ga\n0.444935 0.461257 0.075413 Ga\n0.055065 0.461257 0.575413 Ga\n0.555065 0.538743 0.924587 Ga\n0.292427 0.895260 0.139906 P\n0.792427 0.104740 0.360094 P\n0.707573 0.104740 0.860094 P\n0.207573 0.895260 0.639906 P\n0.151040 0.047191 0.936747 P\n0.651040 0.952809 0.563253 P\n0.848960 0.952809 0.063253 P\n0.348960 0.047191 0.436747 P\n0.197827 0.505052 0.468899 P\n0.697827 0.494948 0.031101 P\n0.802173 0.494948 0.531101 P\n0.302173 0.505052 0.968899 P\n0.859900 0.598450 0.312383 P\n0.359900 0.401550 0.187617 P\n0.140100 0.401550 0.687617 P\n0.640100 0.598450 0.812383 P\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Cs",
"Ga",
"P"
],
"chemical_system": "Cs-Ga-P",
"density": 3.685035387833381,
"density_atomic": 0.02510446921085423,
"volume": 1912.010152329634,
"volume_molar": 23.988321399746038,
"formula_full": "Cs24 Ga8 P16",
"formula_reduced": "Cs3GaP2",
"formula_anonymous": "AB2C3",
"energy": -151.5013249,
"energy_per_atom": -3.156277602083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.5013249,
"band_gap": 0.9444999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0175595,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.741000Z",
"spacegroup": 14
}
]
}