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=volume&page=11499",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11497",
"results": [
{
"id": "mp-759958",
"created_at": "2022-09-04T14:39:19.854504Z",
"structure_string": "As6 H18 C6 S18 F36\n1.0\n8.212893 0.000000 0.000000\n-2.874464 11.470055 0.000000\n-2.438719 -5.441548 13.977532\nAs H C S F\n6 18 6 18 36\ndirect\n0.000000 0.500000 0.000000 As\n0.352057 0.809717 0.690386 As\n0.000000 0.000000 0.000000 As\n0.340840 0.292397 0.647504 As\n0.659160 0.707603 0.352496 As\n0.647943 0.190283 0.309614 As\n0.997879 0.530768 0.260175 H\n0.141109 0.832675 0.169458 H\n0.333194 0.788044 0.903873 H\n0.352409 0.850761 0.432908 H\n0.066226 0.068873 0.400527 H\n0.259291 0.504448 0.499232 H\n0.254866 0.281367 0.240024 H\n0.375898 0.142708 0.834533 H\n0.615624 0.563120 0.939299 H\n0.384376 0.436880 0.060701 H\n0.624102 0.857292 0.165467 H\n0.745134 0.718633 0.759976 H\n0.740709 0.495552 0.500768 H\n0.933774 0.931127 0.599473 H\n0.647591 0.149239 0.567092 H\n0.666806 0.211956 0.096127 H\n0.858891 0.167325 0.830542 H\n0.002121 0.469232 0.739825 H\n0.185258 0.917017 0.333411 C\n0.163626 0.436327 0.333095 C\n0.477722 0.264995 0.996603 C\n0.522278 0.735005 0.003397 C\n0.836374 0.563673 0.666905 C\n0.814742 0.082983 0.666589 C\n0.061882 0.548371 0.353197 S\n0.259297 0.932123 0.449058 S\n0.408124 0.836577 0.999674 S\n0.230215 0.811706 0.243095 S\n0.146209 0.344792 0.218812 S\n0.061475 0.005231 0.308542 S\n0.344015 0.244708 0.890902 S\n0.274033 0.410180 0.425777 S\n0.498392 0.610965 0.902666 S\n0.501608 0.389035 0.097334 S\n0.725967 0.589820 0.574223 S\n0.655985 0.755292 0.109098 S\n0.938525 0.994769 0.691458 S\n0.853791 0.655208 0.781188 S\n0.769785 0.188294 0.756905 S\n0.591876 0.163423 0.000326 S\n0.740703 0.067877 0.550942 S\n0.938118 0.451629 0.646803 S\n0.134115 0.945924 0.927064 F\n0.063896 0.509997 0.895245 F\n0.042968 0.355570 0.978515 F\n0.144352 0.829520 0.666318 F\n0.077106 0.933830 0.082316 F\n0.281976 0.722442 0.762222 F\n0.425187 0.949391 0.792945 F\n0.275624 0.669121 0.587961 F\n0.187166 0.312207 0.716631 F\n0.423408 0.895724 0.619299 F\n0.166273 0.204419 0.543198 F\n0.218274 0.580434 0.068908 F\n0.341085 0.432032 0.627183 F\n0.558523 0.787288 0.713853 F\n0.340870 0.152866 0.668383 F\n0.171391 0.142121 0.063922 F\n0.507240 0.728891 0.422674 F\n0.514238 0.380573 0.751344 F\n0.485762 0.619427 0.248656 F\n0.492760 0.271109 0.577326 F\n0.828609 0.857879 0.936078 F\n0.659130 0.847134 0.331617 F\n0.441477 0.212712 0.286147 F\n0.658915 0.567968 0.372817 F\n0.781726 0.419566 0.931092 F\n0.833727 0.795581 0.456802 F\n0.576592 0.104276 0.380701 F\n0.812834 0.687793 0.283369 F\n0.724376 0.330879 0.412039 F\n0.574813 0.050609 0.207055 F\n0.718024 0.277558 0.237778 F\n0.922894 0.066170 0.917684 F\n0.855648 0.170480 0.333682 F\n0.957032 0.644430 0.021485 F\n0.936104 0.490003 0.104755 F\n0.865885 0.054076 0.072936 F\n",
"nsites": 84,
"nelements": 5,
"elements": [
"As",
"H",
"C",
"S",
"F"
],
"chemical_system": "As-C-F-H-S",
"density": 2.271089727384659,
"density_atomic": 0.0637950710898387,
"volume": 1316.7161438178812,
"volume_molar": 9.439821379804387,
"formula_full": "As6 H18 C6 S18 F36",
"formula_reduced": "AsH3C(SF2)3",
"formula_anonymous": "ABC3D3E6",
"energy": -406.67338668,
"energy_per_atom": -4.841349841428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.98738668,
"band_gap": 2.7919,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010317,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.694000Z",
"spacegroup": 2
},
{
"id": "mp-1221765",
"created_at": "2022-09-04T14:41:24.610699Z",
"structure_string": "Na12 Al12 Si12 O56\n1.0\n5.278567 0.000000 0.000000\n0.000000 15.268407 0.000000\n0.000000 0.000000 16.337452\nNa Al Si O\n12 12 12 56\ndirect\n0.963679 0.245544 0.080189 Na\n0.463679 0.754456 0.919811 Na\n0.463679 0.745544 0.419811 Na\n0.963679 0.254456 0.580189 Na\n0.458224 0.255267 0.406773 Na\n0.958224 0.744733 0.593227 Na\n0.958224 0.755267 0.093227 Na\n0.458224 0.244733 0.906773 Na\n0.543562 0.488529 0.221148 Na\n0.043562 0.511471 0.778852 Na\n0.043562 0.988529 0.278852 Na\n0.543562 0.011471 0.721148 Na\n0.980580 0.245814 0.295183 Al\n0.480580 0.754186 0.704817 Al\n0.480580 0.745814 0.204817 Al\n0.980580 0.254186 0.795183 Al\n0.490348 0.391582 0.047163 Al\n0.990348 0.608418 0.952837 Al\n0.990348 0.891582 0.452837 Al\n0.490348 0.108418 0.547163 Al\n0.504093 0.104747 0.050491 Al\n0.004093 0.895253 0.949509 Al\n0.004093 0.604747 0.449509 Al\n0.504093 0.395253 0.550491 Al\n0.483748 0.253419 0.191805 Si\n0.983748 0.746581 0.808195 Si\n0.983748 0.753419 0.308195 Si\n0.483748 0.246581 0.691805 Si\n0.007886 0.391572 0.438473 Si\n0.507886 0.608428 0.561527 Si\n0.507886 0.891572 0.061527 Si\n0.007886 0.108428 0.938473 Si\n0.991276 0.111374 0.441052 Si\n0.491276 0.888626 0.558948 Si\n0.491276 0.611374 0.058948 Si\n0.991276 0.388626 0.941052 Si\n0.150406 0.484127 0.148864 O\n0.650406 0.515873 0.851136 O\n0.650406 0.984127 0.351136 O\n0.150406 0.015873 0.648864 O\n0.583092 0.175639 0.131369 O\n0.083092 0.824361 0.868631 O\n0.083092 0.675639 0.368631 O\n0.583092 0.324361 0.631369 O\n0.178052 0.245936 0.208140 O\n0.678052 0.754064 0.791860 O\n0.678052 0.745936 0.291860 O\n0.178052 0.254064 0.708140 O\n0.078345 0.332432 0.358520 O\n0.578345 0.667568 0.641480 O\n0.578345 0.832432 0.141480 O\n0.078345 0.167568 0.858520 O\n0.721174 0.146280 0.477484 O\n0.221174 0.853720 0.522516 O\n0.221174 0.646280 0.022516 O\n0.721174 0.353720 0.977484 O\n0.208316 0.147987 0.504100 O\n0.708316 0.852013 0.495900 O\n0.708316 0.647987 0.995900 O\n0.208316 0.352013 0.004100 O\n0.044281 0.146716 0.348529 O\n0.544281 0.853284 0.651471 O\n0.544281 0.646716 0.151471 O\n0.044281 0.353284 0.848529 O\n0.651524 0.252031 0.276186 O\n0.151524 0.747969 0.723814 O\n0.151524 0.752031 0.223814 O\n0.651524 0.247969 0.776186 O\n0.208384 0.362931 0.510582 O\n0.708384 0.637069 0.489418 O\n0.708384 0.862931 0.989418 O\n0.208384 0.137069 0.010582 O\n0.544390 0.347610 0.145124 O\n0.044390 0.652390 0.854876 O\n0.044390 0.847610 0.354876 O\n0.544390 0.152390 0.645124 O\n0.599679 0.486382 0.369916 O\n0.099679 0.513618 0.630084 O\n0.099679 0.986382 0.130084 O\n0.599679 0.013618 0.869916 O\n0.722679 0.365449 0.471635 O\n0.222679 0.634551 0.528365 O\n0.222679 0.865449 0.028365 O\n0.722679 0.134551 0.971635 O\n0.002017 0.004353 0.435163 O\n0.502017 0.995647 0.564837 O\n0.502017 0.504353 0.064837 O\n0.002017 0.495647 0.935163 O\n0.024462 0.495948 0.417168 O\n0.524462 0.504052 0.582832 O\n0.524462 0.995948 0.082832 O\n0.024462 0.004052 0.917168 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.311181678273702,
"density_atomic": 0.06987048151716684,
"volume": 1316.7219976492654,
"volume_molar": 8.619005664817681,
"formula_full": "Na12 Al12 Si12 O56",
"formula_reduced": "Na3Al3Si3O14",
"formula_anonymous": "A3B3C3D14",
"energy": -651.38773165,
"energy_per_atom": -7.080301430978261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -612.91573165,
"band_gap": 0.3687,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.4827633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.128000Z",
"spacegroup": 33
},
{
"id": "mp-530658",
"created_at": "2022-09-04T14:42:28.052008Z",
"structure_string": "Ta24 Cu13 O72\n1.0\n7.595537 0.000000 0.000000\n0.000000 10.752903 0.000000\n0.000000 5.287284 16.124243\nTa Cu O\n24 13 72\ndirect\n0.251494 0.083818 0.330885 Ta\n0.254018 0.415951 0.667078 Ta\n0.255210 0.749693 0.999462 Ta\n0.254945 0.416032 0.165610 Ta\n0.254366 0.916526 0.166457 Ta\n0.251442 0.747030 0.499417 Ta\n0.251442 0.252970 0.500583 Ta\n0.254366 0.083474 0.833543 Ta\n0.254945 0.583968 0.834390 Ta\n0.255210 0.250307 0.000538 Ta\n0.254018 0.584049 0.332922 Ta\n0.251494 0.916182 0.669115 Ta\n0.748506 0.083818 0.330885 Ta\n0.745982 0.415951 0.667078 Ta\n0.744790 0.749693 0.999462 Ta\n0.745055 0.416032 0.165610 Ta\n0.745634 0.916526 0.166457 Ta\n0.748558 0.747030 0.499417 Ta\n0.745634 0.083474 0.833543 Ta\n0.748558 0.252970 0.500583 Ta\n0.745055 0.583968 0.834390 Ta\n0.744790 0.250307 0.000538 Ta\n0.745982 0.584049 0.332922 Ta\n0.748506 0.916182 0.669115 Ta\n0.000000 0.167595 0.165431 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.665925 0.166742 Cu\n0.000000 0.832405 0.834569 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.334075 0.833258 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.334103 0.333108 Cu\n0.500000 0.665897 0.666892 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.833419 0.333085 Cu\n0.000000 0.166581 0.666915 Cu\n0.000000 0.222124 0.041707 O\n0.000000 0.350125 0.171830 O\n0.000000 0.685989 0.505466 O\n0.000000 0.887974 0.708491 O\n0.000000 0.016526 0.836883 O\n0.000000 0.777876 0.958293 O\n0.182227 0.540111 0.230226 O\n0.181979 0.792484 0.104222 O\n0.182493 0.874899 0.562665 O\n0.182493 0.125101 0.437335 O\n0.181979 0.207516 0.895778 O\n0.182227 0.459889 0.769774 O\n0.186857 0.562443 0.062883 O\n0.187010 0.770482 0.270933 O\n0.186346 0.896151 0.396151 O\n0.186346 0.103849 0.603849 O\n0.187010 0.229518 0.729067 O\n0.186857 0.437557 0.937117 O\n0.299406 0.304397 0.097644 O\n0.301391 0.639130 0.431307 O\n0.301811 0.971690 0.763413 O\n0.301811 0.028310 0.236587 O\n0.301391 0.360870 0.568693 O\n0.299406 0.695603 0.902356 O\n0.305762 0.060387 0.060645 O\n0.307820 0.271238 0.272994 O\n0.307518 0.393580 0.394859 O\n0.307518 0.606420 0.605141 O\n0.307820 0.728762 0.727006 O\n0.305762 0.939613 0.939355 O\n0.500000 0.728913 0.033532 O\n0.500000 0.604368 0.301234 O\n0.500000 0.058105 0.375610 O\n0.500000 0.467334 0.164208 O\n0.500000 0.866237 0.170447 O\n0.500000 0.814784 0.497455 O\n0.500000 0.185216 0.502545 O\n0.500000 0.941895 0.624390 O\n0.500000 0.395632 0.698766 O\n0.500000 0.133763 0.829553 O\n0.500000 0.271087 0.966468 O\n0.500000 0.532666 0.835792 O\n0.694238 0.060387 0.060645 O\n0.692180 0.271238 0.272994 O\n0.692482 0.393580 0.394859 O\n0.692482 0.606420 0.605141 O\n0.692180 0.728762 0.727006 O\n0.694238 0.939613 0.939355 O\n0.700594 0.304397 0.097644 O\n0.698609 0.639130 0.431307 O\n0.698189 0.028310 0.236587 O\n0.698189 0.971690 0.763413 O\n0.698609 0.360870 0.568693 O\n0.700594 0.695603 0.902356 O\n0.813143 0.562443 0.062883 O\n0.812990 0.770482 0.270933 O\n0.813654 0.896151 0.396151 O\n0.813654 0.103849 0.603849 O\n0.812990 0.229518 0.729067 O\n0.813143 0.437557 0.937117 O\n0.817773 0.540111 0.230226 O\n0.818021 0.792484 0.104222 O\n0.817507 0.874899 0.562665 O\n0.818021 0.207516 0.895778 O\n0.817507 0.125101 0.437335 O\n0.817773 0.459889 0.769774 O\n0.000000 0.555509 0.376579 O\n0.000000 0.983474 0.163117 O\n0.000000 0.112026 0.291509 O\n0.000000 0.314011 0.494534 O\n0.000000 0.444491 0.623421 O\n0.000000 0.649875 0.828170 O\n",
"nsites": 109,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"O"
],
"chemical_system": "Cu-O-Ta",
"density": 7.969991702572015,
"density_atomic": 0.0827680934880241,
"volume": 1316.9325933038613,
"volume_molar": 7.275920594777695,
"formula_full": "Ta24 Cu13 O72",
"formula_reduced": "Ta24Cu13O72",
"formula_anonymous": "A13B24C72",
"energy": -994.50811239,
"energy_per_atom": -9.123927636605504,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -945.04411239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.3566175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.350000Z",
"spacegroup": 10
},
{
"id": "mp-1097661",
"created_at": "2022-09-04T14:44:58.974930Z",
"structure_string": "Li1 Y1 Cd2\n1.0\n-5.867786 6.314595 8.886582\n5.867786 -6.314595 8.886582\n5.867786 6.314595 -8.886582\nLi Y Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Y\n0.000000 0.236450 0.236450 Cd\n0.000000 0.763550 0.763550 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Y",
"Cd"
],
"chemical_system": "Cd-Li-Y",
"density": 0.40428847376284155,
"density_atomic": 0.0030370048072792507,
"volume": 1317.0871479730927,
"volume_molar": 198.29210495702281,
"formula_full": "Li1 Y1 Cd2",
"formula_reduced": "LiYCd2",
"formula_anonymous": "ABC2",
"energy": -4.69654496,
"energy_per_atom": -1.17413624,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.69654496,
"band_gap": 0.0977999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.109000Z",
"spacegroup": 71
},
{
"id": "mp-1203833",
"created_at": "2022-09-04T14:41:57.618006Z",
"structure_string": "Ga62 Mo12\n1.0\n9.583884 0.000000 0.000000\n0.752689 9.556224 0.000000\n0.762005 2.270661 14.381271\nGa Mo\n62 12\ndirect\n0.435761 0.472662 0.330392 Ga\n0.564239 0.527338 0.669608 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.110621 0.818389 0.608624 Ga\n0.889379 0.181611 0.391376 Ga\n0.160495 0.311611 0.083805 Ga\n0.839505 0.688389 0.916195 Ga\n0.070520 0.530542 0.672212 Ga\n0.929480 0.469458 0.327788 Ga\n0.278568 0.107495 0.707040 Ga\n0.721432 0.892505 0.292960 Ga\n0.210645 0.597638 0.020967 Ga\n0.789355 0.402362 0.979033 Ga\n0.074133 0.267050 0.917047 Ga\n0.925867 0.732950 0.082953 Ga\n0.018627 0.236401 0.737399 Ga\n0.981373 0.763599 0.262601 Ga\n0.269366 0.880792 0.962026 Ga\n0.730634 0.119208 0.037974 Ga\n0.343324 0.140127 0.881860 Ga\n0.656676 0.859873 0.118140 Ga\n0.434769 0.958708 0.326137 Ga\n0.565231 0.041292 0.673863 Ga\n0.149350 0.039231 0.362945 Ga\n0.850650 0.960769 0.637055 Ga\n0.201709 0.331616 0.402614 Ga\n0.798291 0.668384 0.597386 Ga\n0.106230 0.565299 0.852733 Ga\n0.893770 0.434701 0.147267 Ga\n0.628497 0.046205 0.858319 Ga\n0.371503 0.953795 0.141681 Ga\n0.834191 0.151520 0.212897 Ga\n0.165809 0.848480 0.787103 Ga\n0.401742 0.789226 0.647434 Ga\n0.598258 0.210774 0.352566 Ga\n0.439850 0.216866 0.050002 Ga\n0.560150 0.783134 0.949998 Ga\n0.328179 0.395481 0.734475 Ga\n0.671821 0.604519 0.265525 Ga\n0.089433 0.038524 0.175174 Ga\n0.910567 0.961476 0.824826 Ga\n0.341228 0.237451 0.242608 Ga\n0.658772 0.762549 0.757392 Ga\n0.278454 0.730006 0.309261 Ga\n0.721546 0.269994 0.690739 Ga\n0.214467 0.077850 0.535511 Ga\n0.785533 0.922150 0.464489 Ga\n0.049140 0.782872 0.436819 Ga\n0.950860 0.217128 0.563181 Ga\n0.398349 0.629339 0.825494 Ga\n0.601651 0.370661 0.174506 Ga\n0.177174 0.521210 0.216469 Ga\n0.822826 0.478790 0.783531 Ga\n0.566723 0.339887 0.852893 Ga\n0.433277 0.660113 0.147107 Ga\n0.546447 0.697549 0.455816 Ga\n0.453553 0.302451 0.544184 Ga\n0.300121 0.566356 0.520235 Ga\n0.699879 0.433644 0.479765 Ga\n0.303210 0.841126 0.472196 Mo\n0.696790 0.158874 0.527804 Mo\n0.185306 0.328748 0.590561 Mo\n0.814694 0.671252 0.409439 Mo\n0.304290 0.393833 0.928116 Mo\n0.695710 0.606167 0.071884 Mo\n0.064066 0.271641 0.254737 Mo\n0.935934 0.728359 0.745263 Mo\n0.425215 0.907288 0.808386 Mo\n0.574785 0.092712 0.191614 Mo\n0.828562 0.209700 0.872170 Mo\n0.171438 0.790300 0.127830 Mo\n",
"nsites": 74,
"nelements": 2,
"elements": [
"Ga",
"Mo"
],
"chemical_system": "Ga-Mo",
"density": 6.901399378097166,
"density_atomic": 0.05618321402175586,
"volume": 1317.1193796664058,
"volume_molar": 10.718754462263483,
"formula_full": "Ga62 Mo12",
"formula_reduced": "Ga31Mo6",
"formula_anonymous": "A6B31",
"energy": -327.94725945,
"energy_per_atom": -4.431719722297297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.94725945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000965,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.346000Z",
"spacegroup": 2
},
{
"id": "mp-556764",
"created_at": "2022-09-04T14:39:05.980892Z",
"structure_string": "K8 U4 Mo4 I8 O48\n1.0\n7.401308 0.000000 0.000000\n0.000000 11.546731 0.000000\n0.000000 4.823123 15.413137\nK U Mo I O\n8 4 4 8 48\ndirect\n0.257711 0.740814 0.142415 K\n0.245149 0.498546 0.452636 K\n0.757711 0.259186 0.357585 K\n0.742289 0.259186 0.857585 K\n0.254851 0.498546 0.952636 K\n0.754851 0.501454 0.547364 K\n0.745149 0.501454 0.047364 K\n0.242289 0.740814 0.642415 K\n0.492542 0.169460 0.140547 U\n0.992542 0.830540 0.359453 U\n0.007458 0.169460 0.640547 U\n0.507458 0.830540 0.859453 U\n0.245977 0.081083 0.446095 Mo\n0.254023 0.081083 0.946095 Mo\n0.754023 0.918917 0.553905 Mo\n0.745977 0.918917 0.053905 Mo\n0.286378 0.404096 0.228173 I\n0.512485 0.177907 0.610394 I\n0.987515 0.177907 0.110394 I\n0.012485 0.822093 0.889606 I\n0.487515 0.822093 0.389606 I\n0.213622 0.404096 0.728173 I\n0.713622 0.595904 0.771827 I\n0.786378 0.595904 0.271827 I\n0.681731 0.780525 0.331265 O\n0.200896 0.782705 0.827150 O\n0.795921 0.915825 0.441817 O\n0.204079 0.084175 0.558183 O\n0.476160 0.108517 0.423276 O\n0.181731 0.219475 0.168735 O\n0.685740 0.489272 0.879058 O\n0.686861 0.068415 0.067741 O\n0.818269 0.780525 0.831265 O\n0.523840 0.891483 0.576724 O\n0.387392 0.490390 0.294094 O\n0.486921 0.035259 0.234967 O\n0.299104 0.782705 0.327150 O\n0.513079 0.964741 0.765033 O\n0.814260 0.489272 0.379058 O\n0.379252 0.198333 0.874625 O\n0.186861 0.931585 0.432259 O\n0.112608 0.490390 0.794094 O\n0.001608 0.303514 0.545388 O\n0.887392 0.509610 0.205906 O\n0.620748 0.801667 0.125375 O\n0.986921 0.964741 0.265033 O\n0.700896 0.217295 0.672850 O\n0.704079 0.915825 0.941817 O\n0.120748 0.198333 0.374625 O\n0.498392 0.303514 0.045388 O\n0.318269 0.219475 0.668735 O\n0.185740 0.510728 0.620942 O\n0.813139 0.068415 0.567741 O\n0.013079 0.035259 0.734967 O\n0.018942 0.300319 0.728312 O\n0.879252 0.801667 0.625375 O\n0.518942 0.699681 0.771688 O\n0.018297 0.688397 0.983015 O\n0.314260 0.510728 0.120942 O\n0.799104 0.217295 0.172850 O\n0.501608 0.696486 0.954612 O\n0.981058 0.699681 0.271688 O\n0.976160 0.891483 0.076724 O\n0.998392 0.696486 0.454612 O\n0.481703 0.688397 0.483015 O\n0.313139 0.931585 0.932259 O\n0.023840 0.108517 0.923276 O\n0.981703 0.311603 0.016985 O\n0.295921 0.084175 0.058183 O\n0.612608 0.509610 0.705906 O\n0.518297 0.311603 0.516985 O\n0.481058 0.300319 0.228312 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"K",
"U",
"Mo",
"I",
"O"
],
"chemical_system": "I-K-Mo-O-U",
"density": 4.326345856224067,
"density_atomic": 0.054660541782835984,
"volume": 1317.220752879709,
"volume_molar": 11.017345535881642,
"formula_full": "K8 U4 Mo4 I8 O48",
"formula_reduced": "K2UMo(IO6)2",
"formula_anonymous": "ABC2D2E12",
"energy": -491.88086195,
"energy_per_atom": -6.831678638194444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.09686195,
"band_gap": 2.1943,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.447000Z",
"spacegroup": 14
},
{
"id": "mp-15543",
"created_at": "2022-09-04T14:39:20.099621Z",
"structure_string": "Na4 Li4 Zr4 Si24 O60\n1.0\n7.282649 -8.775065 0.000000\n7.282649 8.775065 0.000000\n0.000000 0.000000 10.306044\nNa Li Zr Si O\n4 4 4 24 60\ndirect\n0.534379 0.965621 0.750000 Na\n0.965621 0.534379 0.250000 Na\n0.465621 0.034379 0.250000 Na\n0.034379 0.465621 0.750000 Na\n0.753220 0.753220 0.000000 Li\n0.253220 0.253220 0.500000 Li\n0.246780 0.246780 0.000000 Li\n0.746780 0.746780 0.500000 Li\n0.838435 0.661565 0.750000 Zr\n0.661565 0.838435 0.250000 Zr\n0.161565 0.338435 0.250000 Zr\n0.338435 0.161565 0.750000 Zr\n0.236178 0.979628 0.481825 Si\n0.800657 0.415405 0.541007 Si\n0.084595 0.699343 0.958993 Si\n0.415405 0.800657 0.458993 Si\n0.183177 0.036178 0.189018 Si\n0.316823 0.463822 0.689018 Si\n0.036178 0.183177 0.810982 Si\n0.463822 0.316823 0.310982 Si\n0.816823 0.963822 0.810982 Si\n0.683177 0.536178 0.310982 Si\n0.963822 0.816823 0.189018 Si\n0.536178 0.683177 0.689018 Si\n0.699343 0.084595 0.041007 Si\n0.263822 0.520372 0.981825 Si\n0.584595 0.199343 0.541007 Si\n0.520372 0.263822 0.018175 Si\n0.763822 0.020372 0.518175 Si\n0.736178 0.479628 0.018175 Si\n0.020372 0.763822 0.481825 Si\n0.479628 0.736178 0.981825 Si\n0.300657 0.915405 0.958993 Si\n0.199343 0.584595 0.458993 Si\n0.915405 0.300657 0.041007 Si\n0.979628 0.236178 0.518175 Si\n0.751782 0.593370 0.922839 O\n0.321174 0.678826 0.425872 O\n0.178826 0.821174 0.925872 O\n0.678826 0.321174 0.574128 O\n0.943514 0.056486 0.817059 O\n0.556486 0.443514 0.317059 O\n0.056486 0.943514 0.182941 O\n0.443514 0.556486 0.682941 O\n0.892899 0.107101 0.498422 O\n0.607101 0.392899 0.998422 O\n0.107101 0.892899 0.501578 O\n0.392899 0.607101 0.001578 O\n0.346057 0.996086 0.833890 O\n0.153943 0.503914 0.333890 O\n0.996086 0.346057 0.166110 O\n0.503914 0.153943 0.666110 O\n0.653943 0.003914 0.166110 O\n0.846057 0.496086 0.666110 O\n0.003914 0.653943 0.833890 O\n0.496086 0.846057 0.333890 O\n0.278990 0.997401 0.084932 O\n0.221010 0.502599 0.584932 O\n0.997401 0.278990 0.915068 O\n0.831366 0.828534 0.840023 O\n0.721010 0.002599 0.915068 O\n0.778990 0.497401 0.415068 O\n0.002599 0.721010 0.084932 O\n0.497401 0.778990 0.584932 O\n0.168634 0.171466 0.159977 O\n0.331366 0.328534 0.659977 O\n0.171466 0.168634 0.840023 O\n0.328534 0.331366 0.340023 O\n0.405768 0.844438 0.006708 O\n0.094232 0.655562 0.506708 O\n0.844438 0.405768 0.993292 O\n0.655562 0.094232 0.493292 O\n0.594232 0.155562 0.993292 O\n0.905768 0.344438 0.493292 O\n0.155562 0.594232 0.006708 O\n0.344438 0.905768 0.506708 O\n0.593370 0.751782 0.077161 O\n0.906630 0.748218 0.577161 O\n0.821174 0.178826 0.074128 O\n0.748218 0.906630 0.422839 O\n0.406630 0.248218 0.922839 O\n0.093370 0.251782 0.422839 O\n0.248218 0.406630 0.077161 O\n0.251782 0.093370 0.577161 O\n0.524854 0.749865 0.829325 O\n0.975146 0.750135 0.329325 O\n0.749865 0.524854 0.170675 O\n0.750135 0.975146 0.670675 O\n0.475146 0.250135 0.170675 O\n0.024854 0.249865 0.670675 O\n0.250135 0.475146 0.829325 O\n0.249865 0.024854 0.329325 O\n0.671466 0.668634 0.659977 O\n0.828534 0.831366 0.159977 O\n0.668634 0.671466 0.340023 O\n0.502599 0.221010 0.415068 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Na",
"Li",
"Zr",
"Si",
"O"
],
"chemical_system": "Li-Na-O-Si-Zr",
"density": 2.6708134024851065,
"density_atomic": 0.0728801946848105,
"volume": 1317.2302902753918,
"volume_molar": 8.263068980597989,
"formula_full": "Na4 Li4 Zr4 Si24 O60",
"formula_reduced": "NaLiZr(Si2O5)3",
"formula_anonymous": "ABCD6E15",
"energy": -785.6426943399999,
"energy_per_atom": -8.183778066041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -744.42269434,
"band_gap": 4.928100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.829000Z",
"spacegroup": 64
},
{
"id": "mp-685970",
"created_at": "2022-09-04T14:47:04.530161Z",
"structure_string": "Ce14 Gd18 O55\n1.0\n8.978535 -0.005747 -3.176948\n-4.474113 7.709541 -3.119873\n-0.025613 0.095093 18.988881\nCe Gd O\n14 18 55\ndirect\n0.496387 0.247587 0.873588 Ce\n0.489733 0.737768 0.620833 Ce\n0.724451 0.481976 0.616376 Ce\n0.758884 0.754451 0.502676 Ce\n0.495403 0.248197 0.371533 Ce\n0.702214 0.232782 0.740160 Ce\n0.485326 0.996002 0.496123 Ce\n0.759086 0.008247 0.874450 Ce\n0.978552 0.250187 0.615630 Ce\n0.755042 0.756336 0.005506 Ce\n0.706945 0.239087 0.241953 Ce\n0.490398 0.994038 0.001290 Ce\n0.758314 0.009344 0.375864 Ce\n0.982454 0.254150 0.117811 Ce\n0.006388 0.772549 0.890568 Gd\n0.240152 0.973640 0.625463 Gd\n0.010096 0.777688 0.390356 Gd\n0.294116 0.523402 0.871335 Gd\n0.275231 0.752056 0.753166 Gd\n0.245891 0.233055 0.989132 Gd\n0.242267 0.961878 0.124849 Gd\n0.533319 0.526938 0.760445 Gd\n0.270270 0.739119 0.248097 Gd\n0.293872 0.525618 0.383276 Gd\n0.243032 0.247888 0.482773 Gd\n0.528184 0.525217 0.260377 Gd\n0.529322 0.766409 0.137183 Gd\n0.715310 0.478185 0.117166 Gd\n0.001175 0.504425 0.512672 Gd\n0.008164 0.001819 0.247168 Gd\n0.003674 0.007631 0.750834 Gd\n0.975609 0.501384 0.014984 Gd\n0.231665 0.979708 0.755509 O\n0.231950 0.743709 0.872075 O\n0.227155 0.278464 0.873494 O\n0.009903 0.034159 0.630047 O\n0.242714 0.465260 0.736664 O\n0.016057 0.250953 0.508416 O\n0.257157 0.740511 0.629466 O\n0.223949 0.957008 0.244268 O\n0.741934 0.008288 0.000069 O\n0.235965 0.745329 0.373593 O\n0.524525 0.762956 0.751625 O\n0.520734 0.513863 0.877841 O\n0.485764 0.226544 0.989947 O\n0.235365 0.508640 0.488921 O\n0.520375 0.760029 0.506283 O\n0.248701 0.258260 0.362833 O\n0.480381 0.476875 0.620234 O\n0.474456 0.242655 0.740712 O\n0.010624 0.035501 0.128653 O\n0.235816 0.458683 0.237484 O\n0.254507 0.024970 0.512949 O\n0.517053 0.008588 0.871547 O\n0.761609 0.776543 0.885645 O\n0.017427 0.260122 0.005321 O\n0.253596 0.713286 0.114549 O\n0.759436 0.278432 0.873493 O\n0.987193 0.733569 -0.000254 O\n0.488115 0.984037 0.622419 O\n0.744325 0.013681 0.499623 O\n0.781991 0.513716 0.761465 O\n0.528315 0.769571 0.259269 O\n0.998288 0.979998 0.863083 O\n0.524587 0.518229 0.381057 O\n0.492514 0.239514 0.492492 O\n0.765485 0.744415 0.638192 O\n0.735896 0.495175 0.502077 O\n0.499675 0.743317 0.002615 O\n0.465588 0.476984 0.117393 O\n0.473198 0.241834 0.241234 O\n0.742837 0.239812 0.627831 O\n0.249889 0.016799 0.012911 O\n0.775200 0.042242 0.752816 O\n0.766459 0.778151 0.387878 O\n0.510961 0.011021 0.374377 O\n0.985968 0.510596 0.634282 O\n0.763261 0.279126 0.374564 O\n0.995256 0.735668 0.499581 O\n0.493745 0.994466 0.124788 O\n0.777482 0.515308 0.261641 O\n0.001540 0.987146 0.363613 O\n0.772635 0.749423 0.134607 O\n0.723899 0.487799 0.998169 O\n0.748253 0.237261 0.129985 O\n0.775607 0.039296 0.252031 O\n0.985560 0.511458 0.135888 O\n",
"nsites": 87,
"nelements": 3,
"elements": [
"Ce",
"Gd",
"O"
],
"chemical_system": "Ce-Gd-O",
"density": 7.149933480370597,
"density_atomic": 0.06604333057549368,
"volume": 1317.3169681464035,
"volume_molar": 9.118469204269056,
"formula_full": "Ce14 Gd18 O55",
"formula_reduced": "Ce14Gd18O55",
"formula_anonymous": "A14B18C55",
"energy": -944.09293128,
"energy_per_atom": -10.851642888275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -906.30793128,
"band_gap": 1.4543,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 126.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.287000Z",
"spacegroup": 1
},
{
"id": "mp-557781",
"created_at": "2022-09-04T14:41:57.341829Z",
"structure_string": "Rb10 Ce2 Ni4 N24 O48\n1.0\n10.962195 0.000000 0.000000\n0.000000 10.962195 0.000000\n0.000000 0.000000 10.962195\nRb Ce Ni N O\n10 2 4 24 48\ndirect\n0.250000 0.250000 0.750000 Rb\n0.250000 0.750000 0.250000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.750000 0.250000 0.250000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.250000 Ni\n0.250000 0.750000 0.750000 Ni\n0.750000 0.250000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.256697 0.257578 0.441525 N\n0.558475 0.743303 0.257578 N\n0.441525 0.743303 0.742422 N\n0.257578 0.558475 0.743303 N\n0.743303 0.742422 0.441525 N\n0.757578 0.058475 0.756697 N\n0.058475 0.756697 0.757578 N\n0.558475 0.256697 0.742422 N\n0.257578 0.441525 0.256697 N\n0.756697 0.242422 0.941525 N\n0.742422 0.558475 0.256697 N\n0.243303 0.242422 0.058475 N\n0.256697 0.742422 0.558475 N\n0.757578 0.941525 0.243303 N\n0.441525 0.256697 0.257578 N\n0.242422 0.941525 0.756697 N\n0.242422 0.058475 0.243303 N\n0.941525 0.756697 0.242422 N\n0.742422 0.441525 0.743303 N\n0.743303 0.257578 0.558475 N\n0.243303 0.757578 0.941525 N\n0.756697 0.757578 0.058475 N\n0.941525 0.243303 0.757578 N\n0.058475 0.243303 0.242422 N\n0.266267 0.000112 0.661493 O\n0.766267 0.500112 0.838507 O\n0.161493 0.766267 0.499888 O\n0.999888 0.338507 0.266267 O\n0.661493 0.266267 0.000112 O\n0.997787 0.850707 0.789263 O\n0.149293 0.789263 0.002213 O\n0.289263 0.502213 0.350707 O\n0.338507 0.733733 0.000112 O\n0.210737 0.997787 0.149293 O\n0.838507 0.766267 0.500112 O\n0.149293 0.210737 0.997787 O\n0.499888 0.161493 0.766267 O\n0.649293 0.289263 0.497787 O\n0.210737 0.002213 0.850707 O\n0.661493 0.733733 0.999888 O\n0.649293 0.710737 0.502213 O\n0.000112 0.661493 0.266267 O\n0.838507 0.233733 0.499888 O\n0.850707 0.210737 0.002213 O\n0.710737 0.502213 0.649293 O\n0.000112 0.338507 0.733733 O\n0.997787 0.149293 0.210737 O\n0.499888 0.838507 0.233733 O\n0.766267 0.499888 0.161493 O\n0.002213 0.149293 0.789263 O\n0.161493 0.233733 0.500112 O\n0.733733 0.000112 0.338507 O\n0.338507 0.266267 0.999888 O\n0.710737 0.497787 0.350707 O\n0.502213 0.350707 0.289263 O\n0.350707 0.289263 0.502213 O\n0.999888 0.661493 0.733733 O\n0.497787 0.649293 0.289263 O\n0.500112 0.838507 0.766267 O\n0.266267 0.999888 0.338507 O\n0.502213 0.649293 0.710737 O\n0.500112 0.161493 0.233733 O\n0.733733 0.999888 0.661493 O\n0.233733 0.499888 0.838507 O\n0.850707 0.789263 0.997787 O\n0.002213 0.850707 0.210737 O\n0.789263 0.002213 0.149293 O\n0.350707 0.710737 0.497787 O\n0.233733 0.500112 0.161493 O\n0.289263 0.497787 0.649293 O\n0.497787 0.350707 0.710737 O\n0.789263 0.997787 0.850707 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Rb",
"Ce",
"Ni",
"N",
"O"
],
"chemical_system": "Ce-N-Ni-O-Rb",
"density": 3.118342772379065,
"density_atomic": 0.06680209804369744,
"volume": 1317.3238951632375,
"volume_molar": 9.014897639982385,
"formula_full": "Rb10 Ce2 Ni4 N24 O48",
"formula_reduced": "Rb5CeNi2(NO2)12",
"formula_anonymous": "AB2C5D12E24",
"energy": -577.93062562,
"energy_per_atom": -6.567393472954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.79062562,
"band_gap": 0.0100999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.3761727,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.686000Z",
"spacegroup": 201
},
{
"id": "mp-556001",
"created_at": "2022-09-04T14:48:07.920251Z",
"structure_string": "Na8 Be8 Si24 H8 O64\n1.0\n7.441328 0.000000 0.000000\n0.000000 12.845619 0.000000\n0.000000 0.000000 13.781323\nNa Be Si H O\n8 8 24 8 64\ndirect\n0.501351 0.101745 0.070821 Na\n0.501351 0.101745 0.429179 Na\n0.001351 0.398255 0.570821 Na\n0.998649 0.601745 0.429179 Na\n0.498649 0.898255 0.929179 Na\n0.998649 0.601745 0.070821 Na\n0.498649 0.898255 0.570821 Na\n0.001351 0.398255 0.929179 Na\n0.656074 0.505374 0.499660 Be\n0.656074 0.505374 0.000340 Be\n0.156074 0.994626 0.999660 Be\n0.843926 0.005374 0.000340 Be\n0.343926 0.494626 0.500340 Be\n0.343926 0.494626 0.999660 Be\n0.843926 0.005374 0.499660 Be\n0.156074 0.994626 0.500340 Be\n0.983972 0.840857 0.861938 Si\n0.483972 0.659143 0.138062 Si\n0.193943 0.832076 0.362154 Si\n0.306057 0.332076 0.137846 Si\n0.806057 0.167924 0.862154 Si\n0.269165 0.656573 0.863374 Si\n0.730835 0.343427 0.136626 Si\n0.730835 0.343427 0.363374 Si\n0.269165 0.656573 0.636626 Si\n0.016028 0.159143 0.361938 Si\n0.806057 0.167924 0.637846 Si\n0.983972 0.840857 0.638062 Si\n0.693943 0.667924 0.862154 Si\n0.769165 0.843427 0.363374 Si\n0.230835 0.156573 0.636626 Si\n0.516028 0.340857 0.638062 Si\n0.016028 0.159143 0.138062 Si\n0.516028 0.340857 0.861938 Si\n0.306057 0.332076 0.362154 Si\n0.193943 0.832076 0.137846 Si\n0.483972 0.659143 0.361938 Si\n0.769165 0.843427 0.136626 Si\n0.230835 0.156573 0.863374 Si\n0.693943 0.667924 0.637846 Si\n0.116827 0.508814 0.250000 H\n0.883173 0.491186 0.750000 H\n0.383173 0.008814 0.250000 H\n0.588588 0.001592 0.250000 H\n0.911412 0.501592 0.250000 H\n0.088588 0.498408 0.750000 H\n0.616827 0.991186 0.750000 H\n0.411412 0.998408 0.750000 H\n0.771703 0.584710 0.562161 O\n0.289291 0.717113 0.376597 O\n0.765592 0.381230 0.250000 O\n0.271703 0.915290 0.062161 O\n0.234408 0.618770 0.750000 O\n0.499488 0.618509 0.250000 O\n0.478824 0.696119 0.874807 O\n0.768417 0.127306 0.750000 O\n0.000512 0.118509 0.250000 O\n0.731583 0.627306 0.750000 O\n0.710709 0.282887 0.876597 O\n0.349487 0.261750 0.884473 O\n0.978824 0.803881 0.374807 O\n0.506599 0.438974 0.934457 O\n0.849487 0.238250 0.384473 O\n0.288085 0.064975 0.563631 O\n0.006599 0.061026 0.065543 O\n0.978824 0.803881 0.125193 O\n0.728297 0.084710 0.562161 O\n0.999488 0.881491 0.750000 O\n0.021176 0.196119 0.625193 O\n0.021176 0.196119 0.874807 O\n0.228297 0.415290 0.437839 O\n0.728297 0.084710 0.937839 O\n0.288085 0.064975 0.936369 O\n0.506599 0.438974 0.565543 O\n0.490549 0.053365 0.250000 O\n0.349487 0.261750 0.615527 O\n0.788085 0.435025 0.436369 O\n0.710709 0.282887 0.623403 O\n0.990549 0.446635 0.750000 O\n0.478824 0.696119 0.625193 O\n0.521176 0.303881 0.125193 O\n0.228297 0.415290 0.062161 O\n0.231583 0.872694 0.250000 O\n0.771703 0.584710 0.937839 O\n0.993401 0.938974 0.565543 O\n0.788085 0.435025 0.063631 O\n0.150513 0.761750 0.615527 O\n0.210709 0.217113 0.376597 O\n0.734408 0.881230 0.250000 O\n0.493401 0.561026 0.065543 O\n0.789291 0.782887 0.876597 O\n0.650513 0.738250 0.115527 O\n0.509451 0.946635 0.750000 O\n0.211915 0.564975 0.563631 O\n0.271703 0.915290 0.437839 O\n0.268417 0.372694 0.250000 O\n0.211915 0.564975 0.936369 O\n0.006599 0.061026 0.434457 O\n0.789291 0.782887 0.623403 O\n0.711915 0.935025 0.063631 O\n0.289291 0.717113 0.123403 O\n0.521176 0.303881 0.374807 O\n0.009451 0.553365 0.250000 O\n0.493401 0.561026 0.434457 O\n0.650513 0.738250 0.384473 O\n0.210709 0.217113 0.123403 O\n0.500512 0.381491 0.750000 O\n0.711915 0.935025 0.436369 O\n0.150513 0.761750 0.884473 O\n0.993401 0.938974 0.934457 O\n0.849487 0.238250 0.115527 O\n0.265592 0.118770 0.750000 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Na",
"Be",
"Si",
"H",
"O"
],
"chemical_system": "Be-H-Na-O-Si",
"density": 2.473273987897994,
"density_atomic": 0.08502010293913485,
"volume": 1317.3355021715254,
"volume_molar": 7.0831962698412605,
"formula_full": "Na8 Be8 Si24 H8 O64",
"formula_reduced": "NaBeSi3HO8",
"formula_anonymous": "ABCD3E8",
"energy": -842.5047368099999,
"energy_per_atom": -7.5223637215178565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -798.53673681,
"band_gap": 5.2827,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.986000Z",
"spacegroup": 62
},
{
"id": "mp-1199775",
"created_at": "2022-09-04T14:47:39.204077Z",
"structure_string": "Mg4 Te4 Br24 O24\n1.0\n10.962294 0.000000 0.000000\n0.000000 10.962294 0.000000\n0.000000 0.000000 10.962294\nMg Te Br O\n4 4 24 24\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.530482 0.724943 0.152067 Br\n0.469518 0.224943 0.347933 Br\n0.969518 0.275057 0.652067 Br\n0.030482 0.775057 0.847933 Br\n0.152067 0.530482 0.724943 Br\n0.347933 0.469518 0.224943 Br\n0.652067 0.969518 0.275057 Br\n0.847933 0.030482 0.775057 Br\n0.724943 0.152067 0.530482 Br\n0.224943 0.347933 0.469518 Br\n0.275057 0.652067 0.969518 Br\n0.775057 0.847933 0.030482 Br\n0.469518 0.275057 0.847933 Br\n0.530482 0.775057 0.652067 Br\n0.030482 0.724943 0.347933 Br\n0.969518 0.224943 0.152067 Br\n0.847933 0.469518 0.275057 Br\n0.652067 0.530482 0.775057 Br\n0.347933 0.030482 0.724943 Br\n0.152067 0.969518 0.224943 Br\n0.275057 0.847933 0.469518 Br\n0.775057 0.652067 0.530482 Br\n0.724943 0.347933 0.030482 Br\n0.224943 0.152067 0.969518 Br\n0.437959 0.654758 0.600735 O\n0.562041 0.154758 0.899265 O\n0.062041 0.345242 0.100735 O\n0.937959 0.845242 0.399265 O\n0.600735 0.437959 0.654758 O\n0.899265 0.562041 0.154758 O\n0.100735 0.062041 0.345242 O\n0.399265 0.937959 0.845242 O\n0.654758 0.600735 0.437959 O\n0.154758 0.899265 0.562041 O\n0.345242 0.100735 0.062041 O\n0.845242 0.399265 0.937959 O\n0.562041 0.345242 0.399265 O\n0.437959 0.845242 0.100735 O\n0.937959 0.654758 0.899265 O\n0.062041 0.154758 0.600735 O\n0.399265 0.562041 0.345242 O\n0.100735 0.437959 0.845242 O\n0.899265 0.937959 0.654758 O\n0.600735 0.062041 0.154758 O\n0.345242 0.399265 0.562041 O\n0.845242 0.100735 0.437959 O\n0.654758 0.899265 0.937959 O\n0.154758 0.600735 0.062041 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Mg",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Te",
"density": 3.667190807322464,
"density_atomic": 0.04250927430878685,
"volume": 1317.3595858921676,
"volume_molar": 14.166651531746329,
"formula_full": "Mg4 Te4 Br24 O24",
"formula_reduced": "MgTe(BrO)6",
"formula_anonymous": "ABC6D6",
"energy": -198.45320164,
"energy_per_atom": -3.543807172142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.96520164,
"band_gap": 0.6633,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010377,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.246000Z",
"spacegroup": 205
},
{
"id": "mp-752682",
"created_at": "2022-09-04T14:40:35.131199Z",
"structure_string": "Ba2 Sr7 I18\n1.0\n10.745936 0.000000 0.000000\n1.245681 11.455380 0.000000\n5.368052 1.689745 10.701909\nBa Sr I\n2 7 18\ndirect\n0.530112 0.389418 0.780522 Ba\n0.469888 0.610582 0.219478 Ba\n0.326653 0.824503 0.880540 Sr\n0.000000 0.500000 0.000000 Sr\n0.816530 0.779138 0.384448 Sr\n0.114268 0.112044 0.294618 Sr\n0.885732 0.887956 0.705382 Sr\n0.183470 0.220862 0.615552 Sr\n0.673347 0.175497 0.119460 Sr\n0.385652 0.098914 0.748133 I\n0.518867 0.690142 0.635025 I\n0.769637 0.551386 0.278460 I\n0.987966 0.211478 0.086827 I\n0.794912 0.029594 0.486484 I\n0.588297 0.816795 0.946438 I\n0.942641 0.653805 0.578999 I\n0.160113 0.844076 0.197460 I\n0.708282 0.459662 0.971521 I\n0.291718 0.540338 0.028479 I\n0.839887 0.155924 0.802540 I\n0.057359 0.346195 0.421001 I\n0.411703 0.183205 0.053562 I\n0.205088 0.970406 0.513516 I\n0.012034 0.788522 0.913173 I\n0.230363 0.448614 0.721540 I\n0.481133 0.309858 0.364975 I\n0.614348 0.901086 0.251867 I\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.9985713364551536,
"density_atomic": 0.020495039535595727,
"volume": 1317.391945163437,
"volume_molar": 29.383406406905255,
"formula_full": "Ba2 Sr7 I18",
"formula_reduced": "Ba2Sr7I18",
"formula_anonymous": "A2B7C18",
"energy": -95.16135074,
"energy_per_atom": -3.524494471851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.33935074,
"band_gap": 3.2106,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.979000Z",
"spacegroup": 2
}
]
}