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=density_atomic&page=10394",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10392",
"results": [
{
"id": "mp-5026",
"created_at": "2022-09-04T14:41:53.946188Z",
"structure_string": "Mg8 Si8 O24\n1.0\n5.380032 0.000000 0.000000\n0.000000 8.858710 0.000000\n0.000000 0.000000 9.366081\nMg Si O\n8 8 24\ndirect\n0.250000 0.901753 0.000000 Mg\n0.750000 0.598247 0.500000 Mg\n0.750000 0.098247 0.000000 Mg\n0.250000 0.401753 0.500000 Mg\n0.750000 0.738124 0.000000 Mg\n0.250000 0.761876 0.500000 Mg\n0.250000 0.261876 0.000000 Mg\n0.750000 0.238124 0.500000 Mg\n0.935597 0.909334 0.292040 Si\n0.435597 0.590666 0.207960 Si\n0.564403 0.909334 0.707960 Si\n0.064403 0.590666 0.792040 Si\n0.064403 0.090666 0.707960 Si\n0.564403 0.409334 0.792040 Si\n0.435597 0.090666 0.292040 Si\n0.935597 0.409334 0.207960 Si\n0.712368 0.525175 0.151491 O\n0.212368 0.974825 0.348509 O\n0.787632 0.525175 0.848509 O\n0.287632 0.974825 0.651491 O\n0.287632 0.474825 0.848509 O\n0.787632 0.025175 0.651491 O\n0.212368 0.474825 0.151491 O\n0.712368 0.025175 0.348509 O\n0.931939 0.252367 0.121880 O\n0.431939 0.247633 0.378120 O\n0.568061 0.252367 0.878120 O\n0.068061 0.247633 0.621880 O\n0.068061 0.747633 0.878120 O\n0.568061 0.752367 0.621880 O\n0.431939 0.747633 0.121880 O\n0.931939 0.752367 0.378120 O\n0.922923 0.906133 0.117998 O\n0.422923 0.593867 0.382002 O\n0.577077 0.906133 0.882002 O\n0.077077 0.593867 0.617998 O\n0.077077 0.093867 0.882002 O\n0.577077 0.406133 0.617998 O\n0.422923 0.093867 0.117998 O\n0.922923 0.406133 0.382002 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.98751890242804,
"density_atomic": 0.08960799053977068,
"volume": 446.38876242009707,
"volume_molar": 6.720539902440057,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -304.10555853,
"energy_per_atom": -7.6026389632499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.61755853,
"band_gap": 4.6626,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.889000Z",
"spacegroup": 60
},
{
"id": "mp-768109",
"created_at": "2022-09-04T14:42:56.963266Z",
"structure_string": "Li8 Ti6 V4 Fe8 O36\n1.0\n2.955298 0.000000 0.000000\n0.000000 9.177780 0.000000\n0.000000 0.000000 25.509418\nLi Ti V Fe O\n8 6 4 8 36\ndirect\n0.500000 0.949805 0.989374 Li\n0.500000 0.948035 0.183098 Li\n0.500000 0.051965 0.683098 Li\n0.500000 0.050195 0.489374 Li\n0.500000 0.444494 0.509351 Li\n0.500000 0.438232 0.311298 Li\n0.500000 0.561768 0.811298 Li\n0.500000 0.555506 0.009351 Li\n0.500000 0.750636 0.099156 Ti\n0.500000 0.249364 0.599156 Ti\n0.500000 0.244210 0.400322 Ti\n0.000000 0.403577 0.690315 Ti\n0.000000 0.596423 0.190315 Ti\n0.500000 0.755790 0.900322 Ti\n0.500000 0.748019 0.499922 V\n0.000000 0.904427 0.809356 V\n0.000000 0.095573 0.309356 V\n0.500000 0.251981 0.999922 V\n0.500000 0.753392 0.305990 Fe\n0.000000 0.896446 0.587248 Fe\n0.000000 0.103554 0.087248 Fe\n0.500000 0.246608 0.805990 Fe\n0.500000 0.253690 0.196247 Fe\n0.000000 0.403399 0.913087 Fe\n0.000000 0.596601 0.413087 Fe\n0.500000 0.746310 0.696247 Fe\n0.500000 0.742777 0.425721 O\n0.500000 0.752796 0.574532 O\n0.000000 0.812236 0.943575 O\n0.000000 0.795664 0.155251 O\n0.000000 0.873489 0.666076 O\n0.500000 0.845494 0.763291 O\n0.000000 0.896775 0.503936 O\n0.000000 0.896858 0.291297 O\n0.500000 0.937670 0.859311 O\n0.500000 0.952671 0.083985 O\n0.500000 0.047329 0.583985 O\n0.500000 0.062330 0.359311 O\n0.000000 0.103142 0.791297 O\n0.000000 0.103225 0.003936 O\n0.500000 0.154506 0.263291 O\n0.000000 0.126511 0.166076 O\n0.000000 0.204336 0.655251 O\n0.000000 0.187764 0.443575 O\n0.500000 0.247204 0.074532 O\n0.500000 0.257223 0.925721 O\n0.000000 0.308525 0.556296 O\n0.000000 0.291361 0.343107 O\n0.000000 0.372843 0.834543 O\n0.500000 0.344858 0.738271 O\n0.000000 0.400814 0.996186 O\n0.000000 0.394463 0.211544 O\n0.500000 0.435678 0.641789 O\n0.500000 0.448158 0.415910 O\n0.500000 0.551842 0.915910 O\n0.500000 0.564322 0.141789 O\n0.000000 0.605537 0.711544 O\n0.000000 0.599186 0.496186 O\n0.500000 0.655142 0.238271 O\n0.000000 0.627157 0.334543 O\n0.000000 0.708639 0.843107 O\n0.000000 0.691475 0.056296 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti-V",
"density": 3.7661485339576064,
"density_atomic": 0.08960912081386224,
"volume": 691.8938545194252,
"volume_molar": 6.720455133701518,
"formula_full": "Li8 Ti6 V4 Fe8 O36",
"formula_reduced": "Li4Ti3V2(Fe2O9)2",
"formula_anonymous": "A2B3C4D4E18",
"energy": -496.60740003,
"energy_per_atom": -8.009796774677419,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.02740003,
"band_gap": 1.1092999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.9953597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.613000Z",
"spacegroup": 26
},
{
"id": "mp-603251",
"created_at": "2022-09-04T14:46:55.651271Z",
"structure_string": "Pd1 O1\n1.0\n2.815523 0.000000 0.000000\n0.000000 2.815523 0.000000\n0.000000 0.000000 2.815523\nPd O\n1 1\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pd",
"O"
],
"chemical_system": "O-Pd",
"density": 9.107980785669497,
"density_atomic": 0.08960923244131556,
"volume": 22.319128794120466,
"volume_molar": 6.720446761938126,
"formula_full": "Pd1 O1",
"formula_reduced": "PdO",
"formula_anonymous": "AB",
"energy": -10.06925403,
"energy_per_atom": -5.034627015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.38225403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.683000Z",
"spacegroup": 221
},
{
"id": "mp-763290",
"created_at": "2022-09-04T14:48:30.775422Z",
"structure_string": "V6 O8 F4\n1.0\n3.083080 0.000000 0.000000\n0.000000 4.670098 0.000000\n0.000000 0.000000 13.951030\nV O F\n6 8 4\ndirect\n0.500000 0.696378 0.007772 V\n0.500000 0.748833 0.332807 V\n0.500000 0.806223 0.660065 V\n0.000000 0.193777 0.160065 V\n0.000000 0.303622 0.507772 V\n0.000000 0.251167 0.832807 V\n0.000000 0.933578 0.268199 O\n0.000000 0.995254 0.594570 O\n0.500000 0.066422 0.768199 O\n0.500000 0.004746 0.094570 O\n0.500000 0.478891 0.566639 O\n0.500000 0.445851 0.903590 O\n0.000000 0.521109 0.066639 O\n0.000000 0.554149 0.403590 O\n0.000000 0.921707 0.936128 F\n0.500000 0.078293 0.436128 F\n0.500000 0.421630 0.230388 F\n0.000000 0.578370 0.730388 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.213021543487742,
"density_atomic": 0.08960978686512061,
"volume": 200.8709163329821,
"volume_molar": 6.7204051819300075,
"formula_full": "V6 O8 F4",
"formula_reduced": "V3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -150.56100873000003,
"energy_per_atom": -8.364500485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.01700873,
"band_gap": 0.439,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.621000Z",
"spacegroup": 31
},
{
"id": "mp-850830",
"created_at": "2022-09-04T14:40:13.096652Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.621669 0.094896 -0.011115\n0.103853 5.684271 -0.001954\n-0.032760 -0.009326 15.298133\nMn O F\n12 14 10\ndirect\n0.016682 0.153015 0.407368 Mn\n0.018739 0.837629 0.242619 Mn\n0.995750 0.153445 0.079002 Mn\n0.019571 0.167097 0.751551 Mn\n0.009286 0.825660 0.575504 Mn\n0.042197 0.847941 0.914933 Mn\n0.519597 0.375696 0.588816 Mn\n0.478776 0.350828 0.925098 Mn\n0.498725 0.364186 0.258860 Mn\n0.500285 0.648605 0.086575 Mn\n0.497711 0.654810 0.416391 Mn\n0.484074 0.637083 0.752775 Mn\n0.234363 0.115086 0.300835 O\n0.219737 0.112490 0.972103 O\n0.213057 0.881178 0.135045 O\n0.221175 0.886745 0.465619 O\n0.234888 0.882734 0.807544 O\n0.272666 0.605106 0.310648 O\n0.277903 0.608134 0.644944 O\n0.283557 0.394350 0.812966 O\n0.272377 0.614776 0.977033 O\n0.713939 0.377971 0.029110 O\n0.719650 0.609319 0.194885 O\n0.719607 0.380009 0.362366 O\n0.717041 0.620271 0.525804 O\n0.729461 0.394551 0.695225 O\n0.245440 0.111531 0.633699 F\n0.257371 0.379481 0.151594 F\n0.260157 0.380464 0.485673 F\n0.744465 0.622370 0.859120 F\n0.748005 0.124846 0.189673 F\n0.766578 0.131134 0.525386 F\n0.775053 0.878785 0.347612 F\n0.771442 0.871668 0.015156 F\n0.755988 0.115717 0.865056 F\n0.764686 0.885288 0.693416 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.436045549428213,
"density_atomic": 0.08960984316483635,
"volume": 401.741580261204,
"volume_molar": 6.720400959660578,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.92049946000003,
"energy_per_atom": -7.72001387388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.66649946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.000166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.919000Z",
"spacegroup": 1
},
{
"id": "mp-772997",
"created_at": "2022-09-04T14:48:28.238020Z",
"structure_string": "Li8 Ti7 Nb6 O30\n1.0\n2.597906 -4.499705 0.000000\n2.597906 4.499705 0.000000\n0.000000 0.000000 24.342573\nLi Ti Nb O\n8 7 6 30\ndirect\n0.666667 0.333333 0.077510 Li\n0.666667 0.333333 0.371266 Li\n0.666667 0.333333 0.630883 Li\n0.666667 0.333333 0.921699 Li\n0.000000 0.000000 0.794407 Li\n0.000000 0.000000 0.527832 Li\n0.333333 0.666667 0.207525 Li\n0.333333 0.666667 0.472458 Li\n0.000000 0.000000 0.290571 Ti\n0.000000 0.000000 0.894252 Ti\n0.000000 0.000000 0.011004 Ti\n0.000000 0.000000 0.690395 Ti\n0.333333 0.666667 0.983088 Ti\n0.333333 0.666667 0.712078 Ti\n0.333333 0.666667 0.310487 Ti\n0.000000 0.000000 0.404622 Nb\n0.666667 0.333333 0.203770 Nb\n0.666667 0.333333 0.500173 Nb\n0.666667 0.333333 0.801331 Nb\n0.333333 0.666667 0.105065 Nb\n0.333333 0.666667 0.595664 Nb\n0.588144 0.003789 0.151881 O\n0.675159 0.967577 0.347802 O\n0.676983 0.000519 0.746016 O\n0.959770 0.292682 0.450847 O\n0.648831 0.696062 0.045516 O\n0.047230 0.351169 0.045516 O\n0.707318 0.667087 0.450847 O\n0.999481 0.676464 0.746016 O\n0.292418 0.324841 0.347802 O\n0.996211 0.584355 0.151881 O\n0.323536 0.323017 0.746016 O\n0.032423 0.707582 0.347802 O\n0.001499 0.626639 0.549295 O\n0.415645 0.411856 0.151881 O\n0.031103 0.716715 0.951314 O\n0.303938 0.952770 0.045516 O\n0.916402 0.248932 0.848315 O\n0.332913 0.040230 0.450847 O\n0.297627 0.955296 0.652662 O\n0.010173 0.345925 0.254324 O\n0.332530 0.083598 0.848315 O\n0.044704 0.342332 0.652662 O\n0.335752 0.989827 0.254324 O\n0.625140 0.998501 0.549295 O\n0.283285 0.314388 0.951314 O\n0.685612 0.968897 0.951314 O\n0.373361 0.374860 0.549295 O\n0.654075 0.664248 0.254324 O\n0.657668 0.702373 0.652662 O\n0.751068 0.667470 0.848315 O\n",
"nsites": 51,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O-Ti",
"density": 4.166569285764478,
"density_atomic": 0.08961201109735255,
"volume": 569.1201366365353,
"volume_molar": 6.720238376814998,
"formula_full": "Li8 Ti7 Nb6 O30",
"formula_reduced": "Li8Ti7Nb6O30",
"formula_anonymous": "A6B7C8D30",
"energy": -432.27076056,
"energy_per_atom": -8.475897265882352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.66076056,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5577816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:22.361000Z",
"spacegroup": 143
},
{
"id": "mp-1245323",
"created_at": "2022-09-04T14:39:09.222168Z",
"structure_string": "Al40 O60\n1.0\n10.193517 0.412527 -0.595361\n0.379613 10.307666 0.113041\n-0.557371 0.107069 10.670602\nAl O\n40 60\ndirect\n0.350269 0.571433 0.381950 Al\n0.433958 0.007669 0.635566 Al\n0.920634 0.707970 0.555256 Al\n0.972450 0.630858 0.943606 Al\n0.373182 0.864414 0.874118 Al\n0.945001 0.135063 0.660603 Al\n0.337183 0.296475 0.538077 Al\n0.942160 0.971305 0.969701 Al\n0.191663 0.763920 0.054301 Al\n0.070464 0.393929 0.688122 Al\n0.785416 0.670261 0.199832 Al\n0.700851 0.228615 0.085184 Al\n0.718009 0.967472 0.229965 Al\n0.453186 0.708466 0.625635 Al\n0.093219 0.863506 0.771518 Al\n0.975758 0.180124 0.105121 Al\n0.863562 0.371816 0.886476 Al\n0.845296 0.205630 0.382269 Al\n0.463217 0.043067 0.361502 Al\n0.415165 0.309267 0.014334 Al\n0.480136 0.302771 0.291745 Al\n0.787948 0.830820 0.769767 Al\n0.497420 0.774064 0.323376 Al\n0.225250 0.915077 0.242621 Al\n0.179011 0.593819 0.614042 Al\n0.142625 0.125514 0.440949 Al\n0.723319 0.988655 0.522319 Al\n0.473622 0.536988 0.163482 Al\n0.719704 0.518733 0.387512 Al\n0.672818 0.610881 0.943533 Al\n0.128156 0.448282 0.098475 Al\n0.778406 0.546240 0.700676 Al\n0.308210 0.556898 0.840498 Al\n0.203508 0.293106 0.291400 Al\n0.176058 0.127175 0.872413 Al\n0.040825 0.573213 0.375739 Al\n0.475950 0.261621 0.795428 Al\n0.986997 0.871733 0.278915 Al\n0.608500 0.033396 0.927986 Al\n0.643355 0.258620 0.542822 Al\n0.573351 0.926865 0.287208 O\n0.319828 0.203973 0.918464 O\n0.795968 0.844056 0.601498 O\n0.622951 0.668274 0.695261 O\n0.986485 0.452624 0.969793 O\n0.078179 0.219362 0.740509 O\n0.308004 0.118645 0.546666 O\n0.587813 0.220212 0.931851 O\n0.953421 0.007226 0.136264 O\n0.378400 0.660569 0.236829 O\n0.505038 0.087945 0.764186 O\n0.108090 0.986857 0.348878 O\n0.763152 0.134610 0.614426 O\n0.754837 0.341906 0.454331 O\n0.550300 0.978819 0.525632 O\n0.564754 0.580194 0.046930 O\n0.824577 0.832019 0.209666 O\n0.835213 0.249165 0.990504 O\n0.718398 0.480826 0.846692 O\n0.358702 0.175814 0.267248 O\n0.820809 0.652590 0.034621 O\n0.224332 0.965842 0.818723 O\n0.129581 0.609939 0.039079 O\n0.550580 0.295082 0.142742 O\n0.403249 0.854500 0.695867 O\n0.347633 0.605511 0.687219 O\n0.771279 0.592209 0.538325 O\n0.124479 0.468382 0.267591 O\n0.221385 0.381092 0.613998 O\n0.301499 0.715655 0.914813 O\n0.679797 0.059762 0.093172 O\n0.331461 0.426524 0.113114 O\n0.017281 0.534270 0.550098 O\n0.891948 0.394219 0.721513 O\n0.635593 0.743092 0.817338 O\n0.208155 0.615865 0.451222 O\n0.844713 0.235548 0.219897 O\n0.468558 0.673694 0.468081 O\n0.268812 0.909306 0.087207 O\n0.646869 0.673924 0.290721 O\n0.116505 0.785929 0.207931 O\n0.116142 0.273659 0.135192 O\n0.033259 0.817629 0.929111 O\n0.504660 0.307862 0.629533 O\n0.985738 0.164387 0.502453 O\n0.362779 0.903360 0.355693 O\n0.790803 0.036125 0.378700 O\n0.554084 0.460402 0.312408 O\n0.144088 0.522081 0.782681 O\n0.082521 0.750722 0.650672 O\n0.879012 0.669544 0.784960 O\n0.962987 0.981621 0.734195 O\n0.866233 0.539268 0.300025 O\n0.515863 0.904361 0.956514 O\n0.418649 0.414706 0.872526 O\n0.041895 0.105410 0.958392 O\n0.970178 0.746246 0.404127 O\n0.563711 0.188062 0.407817 O\n0.354120 0.386529 0.393490 O\n0.775785 0.953064 0.885967 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0344871697116456,
"density_atomic": 0.089612985334067,
"volume": 1115.909704684108,
"volume_molar": 6.72016531705773,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -747.6701858,
"energy_per_atom": -7.476701858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -719.7701858,
"band_gap": 1.705699999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0089086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.766000Z",
"spacegroup": 1
},
{
"id": "mp-641710",
"created_at": "2022-09-04T14:42:59.499967Z",
"structure_string": "Cu40 Si8 Sb16 O96\n1.0\n9.550813 -0.000268 -0.000002\n-0.000265 9.715834 -0.000001\n-0.000003 -0.000003 19.241023\nCu Si Sb O\n40 8 16 96\ndirect\n0.743843 0.502364 0.377199 Cu\n0.979032 0.727733 0.375866 Cu\n0.500011 0.459874 0.749999 Cu\n0.499989 0.040126 0.249999 Cu\n0.020975 0.727768 0.124144 Cu\n0.979025 0.272232 0.875856 Cu\n0.245859 0.754828 0.250118 Cu\n0.743855 0.497623 0.877204 Cu\n0.256144 0.002377 0.377204 Cu\n0.220603 0.749981 0.499987 Cu\n0.743856 0.997623 0.622796 Cu\n0.245936 0.745207 0.749885 Cu\n0.256145 0.502377 0.122796 Cu\n0.020968 0.772267 0.875866 Cu\n0.723524 0.750003 0.499994 Cu\n0.754141 0.245172 0.749882 Cu\n0.276476 0.249997 0.500006 Cu\n0.245936 0.245207 0.750115 Cu\n0.256158 0.997635 0.877199 Cu\n0.754141 0.745173 0.750118 Cu\n0.979025 0.772231 0.624144 Cu\n0.743842 0.002365 0.122801 Cu\n0.754064 0.754793 0.249885 Cu\n0.723524 0.250003 0.000006 Cu\n0.779397 0.250019 0.500013 Cu\n0.245859 0.254827 0.249882 Cu\n0.276476 0.749997 -0.000006 Cu\n0.779397 0.750019 0.999987 Cu\n0.754064 0.254793 0.250115 Cu\n0.500000 0.500000 -0.000000 Cu\n0.220603 0.249981 0.000013 Cu\n0.499989 0.540126 0.250001 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.256157 0.497636 0.622801 Cu\n0.020975 0.227769 0.375856 Cu\n0.020968 0.272267 0.624134 Cu\n0.500000 -0.000000 0.500000 Cu\n0.500011 0.959874 0.750001 Cu\n0.979032 0.227733 0.124134 Cu\n0.253179 0.992708 0.626974 Si\n0.746821 0.007292 0.373026 Si\n0.253179 0.492708 0.873026 Si\n0.253161 0.507239 0.373007 Si\n0.746839 0.992761 0.873007 Si\n0.746839 0.492761 0.626993 Si\n0.746821 0.507292 0.126974 Si\n0.253161 0.007239 0.126993 Si\n0.000020 0.036432 0.749985 Sb\n0.515284 0.227556 0.624660 Sb\n0.515236 0.772427 0.124677 Sb\n0.484716 0.272444 0.124660 Sb\n0.484764 0.227573 0.875323 Sb\n0.000000 0.500000 -0.000000 Sb\n0.484764 0.727573 0.624677 Sb\n0.515236 0.272427 0.375323 Sb\n0.000000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.484716 0.772444 0.375340 Sb\n0.999980 0.963568 0.250015 Sb\n0.515284 0.727556 0.875340 Sb\n0.000000 -0.000000 0.500000 Sb\n0.999980 0.463568 0.249985 Sb\n0.000020 0.536432 0.750015 Sb\n0.855441 0.438225 0.568672 O\n0.144554 0.938229 0.568659 O\n0.602032 0.314789 0.802534 O\n0.069190 0.156556 0.944452 O\n0.641980 0.866889 0.053930 O\n0.641943 0.133147 0.553976 O\n0.141105 0.375598 0.553930 O\n0.641943 0.633147 0.946024 O\n0.855441 0.938225 0.931328 O\n0.906031 0.314866 0.306433 O\n0.601997 0.185279 0.197417 O\n0.889589 0.899626 0.691567 O\n0.110449 0.399716 0.691575 O\n0.169923 0.072265 0.688893 O\n0.930810 0.343444 0.444452 O\n0.830114 0.072332 0.811096 O\n0.607384 0.410150 0.310074 O\n0.830076 0.427735 0.188893 O\n0.641980 0.366889 0.446070 O\n0.426367 0.647468 0.054826 O\n0.392561 0.910146 0.310056 O\n0.069116 0.843429 0.444487 O\n0.930884 0.656571 0.944487 O\n0.666114 0.359269 0.658765 O\n0.362899 0.098531 0.591521 O\n0.362783 0.901339 0.091534 O\n0.169886 0.427668 0.311096 O\n0.358019 0.633111 0.553930 O\n0.889589 0.399626 0.808433 O\n0.573633 0.852533 0.554826 O\n0.601997 0.685279 0.302583 O\n0.392561 0.410146 0.189944 O\n0.637101 0.401469 0.091521 O\n0.573595 0.647437 0.445220 O\n0.602032 0.814789 0.697465 O\n0.169886 0.927668 0.188904 O\n0.362783 0.401339 0.408466 O\n0.889551 0.600284 0.308425 O\n0.930884 0.156571 0.555513 O\n0.358057 0.866853 0.446024 O\n0.830114 0.572332 0.688904 O\n0.855446 0.061771 0.431341 O\n0.141014 0.124418 0.446027 O\n0.573633 0.352532 0.945174 O\n0.144554 0.438229 0.931341 O\n0.110411 0.600374 0.191567 O\n0.093969 0.185134 0.806433 O\n0.607384 0.910150 0.189926 O\n0.169924 0.572265 0.811107 O\n0.110449 0.899716 0.808425 O\n0.141105 0.875598 0.946070 O\n0.392616 0.089850 0.810074 O\n0.398003 0.314721 0.697417 O\n0.855446 0.561771 0.068659 O\n0.069116 0.343429 0.055513 O\n0.397968 0.185211 0.302535 O\n0.930810 0.843444 0.055548 O\n0.093969 0.685134 0.693567 O\n0.830077 0.927735 0.311107 O\n0.637217 0.098661 0.908466 O\n0.398003 0.814721 0.802583 O\n0.141014 0.624418 0.053973 O\n0.362899 0.598531 0.908479 O\n0.666155 0.640812 0.158752 O\n0.666114 0.859269 0.841235 O\n0.905967 0.185107 0.693550 O\n0.392616 0.589850 0.689926 O\n0.094033 0.314893 0.193550 O\n0.858895 0.624402 0.446070 O\n0.637101 0.901469 0.408479 O\n0.069190 0.656556 0.555548 O\n0.333885 0.640731 0.341235 O\n0.905967 0.685107 0.806450 O\n0.858986 0.375582 0.946027 O\n0.858986 0.875582 0.553973 O\n0.858895 0.124402 0.053930 O\n0.094033 0.814893 0.306450 O\n0.426367 0.147467 0.445174 O\n0.637217 0.598661 0.591534 O\n0.144559 0.561775 0.431328 O\n0.397968 0.685211 0.197466 O\n0.666155 0.140812 0.341248 O\n0.889551 0.100284 0.191575 O\n0.607439 0.589854 0.810056 O\n0.333885 0.140731 0.158765 O\n0.607439 0.089854 0.689944 O\n0.333844 0.859188 0.658752 O\n0.144559 0.061775 0.068672 O\n0.358057 0.366853 0.053976 O\n0.906031 0.814866 0.193567 O\n0.358020 0.133111 0.946070 O\n0.426405 0.352563 0.554780 O\n0.573595 0.147437 0.054780 O\n0.333844 0.359188 0.841248 O\n0.110411 0.100374 0.308433 O\n0.426405 0.852563 0.945220 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Cu",
"Si",
"Sb",
"O"
],
"chemical_system": "Cu-O-Sb-Si",
"density": 5.813317633829719,
"density_atomic": 0.08961307835799864,
"volume": 1785.453674081031,
"volume_molar": 6.7201583411094585,
"formula_full": "Cu40 Si8 Sb16 O96",
"formula_reduced": "Cu5Si(SbO6)2",
"formula_anonymous": "AB2C5D12",
"energy": -996.07889044,
"energy_per_atom": -6.22549306525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -930.12689044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.741000Z",
"spacegroup": 54
},
{
"id": "mp-1101703",
"created_at": "2022-09-04T14:43:05.393120Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.669728 0.000000 0.000000\n-0.022585 8.627030 0.000000\n-0.015907 -0.352481 10.084579\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.241945 0.916015 0.377585 Na\n0.997056 0.747204 0.626894 Na\n0.502042 0.743541 0.124724 Na\n0.501912 0.254914 0.375649 Na\n0.255317 0.913155 0.874788 Li\n0.475333 0.724780 0.616546 Li\n0.023074 0.723892 0.108954 Li\n0.517298 0.267282 0.884237 Li\n0.984378 0.267705 0.883703 Li\n0.974166 0.276135 0.390060 Li\n0.743480 0.094087 0.630194 Li\n0.771138 0.095770 0.123194 Li\n0.752579 0.651093 0.886512 Fe\n0.746291 0.643983 0.389859 Fe\n0.243434 0.349812 0.615091 Fe\n0.250275 0.345406 0.107422 Fe\n0.256446 0.591185 0.851606 P\n0.237584 0.581850 0.353021 P\n0.742378 0.406842 0.649773 P\n0.761583 0.407870 0.140595 P\n0.749126 0.960459 0.866947 C\n0.760801 0.954558 0.364436 C\n0.257070 0.053433 0.645914 C\n0.239965 0.043076 0.127527 C\n0.280956 0.906395 0.663452 O\n0.216719 0.897102 0.146467 O\n0.750131 0.919351 0.989343 O\n0.752771 0.920417 0.488736 O\n0.750913 0.853722 0.772095 O\n0.745712 0.843876 0.273547 O\n0.071450 0.690699 0.895043 O\n0.440190 0.688998 0.898178 O\n0.057592 0.682650 0.400530 O\n0.428773 0.672655 0.400816 O\n0.262080 0.572744 0.696397 O\n0.724366 0.571039 0.591987 O\n0.234870 0.567334 0.197750 O\n0.774180 0.572626 0.084342 O\n0.253716 0.426225 0.908444 O\n0.757098 0.425278 0.804596 O\n0.228439 0.417174 0.409234 O\n0.771539 0.424170 0.295455 O\n0.560111 0.302210 0.612488 O\n0.925982 0.314737 0.594298 O\n0.568862 0.317031 0.096940 O\n0.935940 0.302144 0.088760 O\n0.237794 0.148997 0.747518 O\n0.251347 0.141612 0.228805 O\n0.250483 0.109662 0.527924 O\n0.253673 0.095334 0.008600 O\n0.747183 0.105393 0.835535 O\n0.782459 0.096379 0.327491 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.835323949549845,
"density_atomic": 0.0896140571191736,
"volume": 580.2661063637327,
"volume_molar": 6.720084943806788,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.66601238,
"energy_per_atom": -7.147423314999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.40601238,
"band_gap": 2.0243999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.892000Z",
"spacegroup": 1
},
{
"id": "mp-754769",
"created_at": "2022-09-04T14:48:23.246105Z",
"structure_string": "Ti8 O16\n1.0\n2.980932 0.000000 0.000000\n0.000000 4.802450 0.000000\n0.000000 0.000000 18.707623\nTi O\n8 16\ndirect\n0.250000 0.090823 0.569344 Ti\n0.750000 0.590538 0.688098 Ti\n0.250000 0.090538 0.811902 Ti\n0.750000 0.590823 0.930656 Ti\n0.250000 0.409177 0.069344 Ti\n0.750000 0.909462 0.188098 Ti\n0.250000 0.409462 0.311902 Ti\n0.750000 0.909177 0.430656 Ti\n0.750000 0.213695 0.513499 O\n0.250000 0.384889 0.636617 O\n0.750000 0.877591 0.619119 O\n0.750000 0.242481 0.760220 O\n0.250000 0.742481 0.739780 O\n0.250000 0.377591 0.880881 O\n0.750000 0.884889 0.863383 O\n0.250000 0.713695 0.986501 O\n0.750000 0.286305 0.013499 O\n0.250000 0.115111 0.136617 O\n0.750000 0.622409 0.119119 O\n0.750000 0.257519 0.260220 O\n0.250000 0.757519 0.239780 O\n0.250000 0.122409 0.380881 O\n0.750000 0.615111 0.363383 O\n0.250000 0.786305 0.486501 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 3.9615614806005066,
"density_atomic": 0.08961438140160655,
"volume": 267.8141568867622,
"volume_molar": 6.720060626220021,
"formula_full": "Ti8 O16",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -225.10837502,
"energy_per_atom": -9.379515625833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.11637502,
"band_gap": 2.2943,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0072296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.293000Z",
"spacegroup": 62
},
{
"id": "mp-705336",
"created_at": "2022-09-04T14:45:08.149179Z",
"structure_string": "Li4 Co6 P8 O28\n1.0\n5.303040 0.000000 0.000000\n1.940407 6.110000 0.000000\n2.308975 1.864856 15.842138\nLi Co P O\n4 6 8 28\ndirect\n0.928078 0.771586 0.007217 Li\n0.352795 0.689889 0.119131 Li\n0.071922 0.228414 0.992783 Li\n0.647205 0.310111 0.880869 Li\n0.802329 0.720792 0.409063 Co\n0.043457 0.628359 0.810781 Co\n0.956543 0.371641 0.189219 Co\n0.234550 0.966683 0.335896 Co\n0.765450 0.033317 0.664104 Co\n0.197671 0.279208 0.590937 Co\n0.175991 0.098065 0.789622 P\n0.363768 0.430718 0.319643 P\n0.636232 0.569282 0.680357 P\n0.294112 0.781125 0.541316 P\n0.438839 0.752843 0.925622 P\n0.824009 0.901935 0.210378 P\n0.561161 0.247157 0.074378 P\n0.705888 0.218875 0.458684 P\n0.257541 0.327533 0.073848 O\n0.115199 0.986139 0.581835 O\n0.282267 0.853714 0.005145 O\n0.606668 0.452721 0.263178 O\n0.440738 0.300869 0.410392 O\n0.345543 0.142787 0.707395 O\n0.975350 0.699903 0.163617 O\n0.742459 0.672467 0.926152 O\n0.838642 0.400024 0.451611 O\n0.654457 0.857213 0.292605 O\n0.399132 0.954858 0.850182 O\n0.175756 0.657969 0.338943 O\n0.322895 0.577124 0.904168 O\n0.824244 0.342031 0.661057 O\n0.586506 0.156533 0.548899 O\n0.161358 0.599976 0.548389 O\n0.024650 0.300097 0.836383 O\n0.884801 0.013861 0.418165 O\n0.015845 0.034953 0.217865 O\n0.600868 0.045142 0.149818 O\n0.393332 0.547279 0.736822 O\n0.209891 0.292357 0.288848 O\n0.984155 0.965047 0.782135 O\n0.559262 0.699131 0.589608 O\n0.413494 0.843467 0.451101 O\n0.790109 0.707643 0.711152 O\n0.717733 0.146286 0.994855 O\n0.677105 0.422876 0.095832 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.484495605849536,
"density_atomic": 0.08961442579837757,
"volume": 513.3102130620672,
"volume_molar": 6.7200572969681724,
"formula_full": "Li4 Co6 P8 O28",
"formula_reduced": "Li2Co3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -340.34758192000004,
"energy_per_atom": -7.39886047652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.28358192,
"band_gap": 2.4546999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9996602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.799000Z",
"spacegroup": 2
},
{
"id": "mp-752718",
"created_at": "2022-09-04T14:46:36.743950Z",
"structure_string": "Li6 Fe6 Si6 O24\n1.0\n3.749715 -6.494697 0.000000\n3.749715 6.494697 0.000000\n0.000000 0.000000 9.622407\nLi Fe Si O\n6 6 6 24\ndirect\n0.204780 0.947290 0.252136 Li\n0.052710 0.257490 0.252136 Li\n0.257490 0.052710 0.752136 Li\n0.742510 0.795220 0.252136 Li\n0.795220 0.742510 0.752136 Li\n0.947290 0.204780 0.752136 Li\n0.059445 0.601157 0.472254 Fe\n0.541712 0.940555 0.472254 Fe\n0.398843 0.458288 0.472254 Fe\n0.458288 0.398843 0.972254 Fe\n0.601157 0.059445 0.972254 Fe\n0.940555 0.541712 0.972254 Fe\n0.333333 0.666667 0.169358 Si\n0.000000 0.000000 0.006398 Si\n0.000000 0.000000 0.506398 Si\n0.333333 0.666667 0.777021 Si\n0.666667 0.333333 0.669358 Si\n0.666667 0.333333 0.277021 Si\n0.109540 0.871585 0.442029 O\n0.137916 0.688739 0.116974 O\n0.405713 0.900645 0.829427 O\n0.099355 0.505069 0.829427 O\n0.311261 0.449177 0.116974 O\n0.333333 0.666667 0.345459 O\n0.000000 0.000000 0.173491 O\n0.000000 0.000000 0.673491 O\n0.333333 0.666667 0.599502 O\n0.128415 0.237955 0.442029 O\n0.550823 0.862084 0.116974 O\n0.237955 0.128415 0.942029 O\n0.494931 0.594287 0.829427 O\n0.762045 0.890460 0.442029 O\n0.449177 0.311261 0.616974 O\n0.505069 0.099355 0.329427 O\n0.594287 0.494931 0.329427 O\n0.862084 0.550823 0.616974 O\n0.666667 0.333333 0.845459 O\n0.666667 0.333333 0.099502 O\n0.890460 0.762045 0.942029 O\n0.688739 0.137916 0.616974 O\n0.900645 0.405713 0.329427 O\n0.871585 0.109540 0.942029 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.29226094172533,
"density_atomic": 0.0896145271819891,
"volume": 468.6740121354034,
"volume_molar": 6.7200496943651125,
"formula_full": "Li6 Fe6 Si6 O24",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -316.44302248,
"energy_per_atom": -7.534357678095239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.41902248,
"band_gap": 2.3334,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0015406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.329000Z",
"spacegroup": 159
}
]
}