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=94",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=92",
"results": [
{
"id": "mp-646059",
"created_at": "2022-09-04T14:48:09.536852Z",
"structure_string": "C156 Cl36\n1.0\n6.530465 -11.311097 0.000000\n6.530465 11.311097 0.000000\n0.000000 0.000000 18.770566\nC Cl\n156 36\ndirect\n0.897968 0.642629 0.825722 C\n0.672172 0.847442 0.212688 C\n0.476435 0.451714 0.250000 C\n0.699924 0.455143 0.959448 C\n0.637925 0.630446 0.750000 C\n0.175270 0.327828 0.212688 C\n0.580323 0.369319 0.959409 C\n0.244781 0.699924 0.459448 C\n0.517815 0.976134 0.683435 C\n0.486773 0.947991 0.376082 C\n0.952098 0.286308 0.816634 C\n0.975279 0.523565 0.250000 C\n0.630446 0.992520 0.250000 C\n0.538782 0.486773 0.876082 C\n0.023866 0.541681 0.683435 C\n0.665790 0.952098 0.316634 C\n0.613651 0.642102 0.287291 C\n0.886814 0.500811 0.918433 C\n0.947991 0.461218 0.876082 C\n0.263977 0.872129 0.402418 C\n0.386004 0.886814 0.081567 C\n0.513227 0.052009 0.623918 C\n0.024721 0.476435 0.750000 C\n0.086487 0.661881 0.123840 C\n0.052009 0.538782 0.123918 C\n0.613651 0.642102 0.212709 C\n0.486773 0.947991 0.123918 C\n0.327828 0.152558 0.787312 C\n0.744661 0.102032 0.825722 C\n0.713692 0.665790 0.816634 C\n0.642102 0.028451 0.787291 C\n0.175270 0.327828 0.287312 C\n0.461218 0.513227 0.123918 C\n0.461218 0.513227 0.376082 C\n0.755219 0.300076 0.540552 C\n0.357371 0.255339 0.674278 C\n0.847442 0.175270 0.787312 C\n0.386349 0.357898 0.712709 C\n0.127871 0.391848 0.097582 C\n0.255339 0.897968 0.325722 C\n0.263977 0.872129 0.097582 C\n0.736023 0.127871 0.902418 C\n0.661881 0.575394 0.876160 C\n0.127871 0.391848 0.402418 C\n0.736023 0.127871 0.597582 C\n0.642629 0.744661 0.174278 C\n0.086487 0.661881 0.376160 C\n0.455143 0.755219 0.459448 C\n0.847442 0.175270 0.712688 C\n0.357371 0.255339 0.825722 C\n0.755219 0.300076 0.959448 C\n0.211003 0.580323 0.040591 C\n0.369319 0.788997 0.040591 C\n0.211003 0.580323 0.459409 C\n0.642102 0.028451 0.712709 C\n0.744661 0.102032 0.674278 C\n0.327828 0.152558 0.712688 C\n0.047902 0.713692 0.183366 C\n0.992520 0.362075 0.750000 C\n0.007480 0.637925 0.250000 C\n0.500811 0.613996 0.081567 C\n0.559047 0.818455 0.081370 C\n0.028451 0.386349 0.212709 C\n0.947991 0.461218 0.623918 C\n0.152558 0.824730 0.287312 C\n0.886814 0.500811 0.581567 C\n0.023866 0.541681 0.816565 C\n0.538782 0.486773 0.623918 C\n0.152558 0.824730 0.212688 C\n0.300076 0.544857 0.040552 C\n0.913513 0.338119 0.623840 C\n0.499189 0.386004 0.918433 C\n0.952098 0.286308 0.683366 C\n0.386349 0.357898 0.787291 C\n0.028451 0.386349 0.287291 C\n0.517815 0.976134 0.816565 C\n0.286308 0.334210 0.316634 C\n0.580323 0.369319 0.540591 C\n0.971549 0.613651 0.712709 C\n0.047902 0.713692 0.316634 C\n0.300076 0.544857 0.459448 C\n0.699924 0.455143 0.540552 C\n0.286308 0.334210 0.183366 C\n0.513227 0.052009 0.876082 C\n0.897968 0.642629 0.674278 C\n0.523565 0.548286 0.750000 C\n0.976134 0.458319 0.183435 C\n0.661881 0.575394 0.623840 C\n0.391848 0.263977 0.597582 C\n0.357898 0.971549 0.212709 C\n0.575394 0.913513 0.376160 C\n0.369554 0.007480 0.750000 C\n0.913513 0.338119 0.876160 C\n0.541681 0.517815 0.183435 C\n0.458319 0.482185 0.816565 C\n0.113186 0.499189 0.081567 C\n0.255339 0.897968 0.174278 C\n0.672172 0.847442 0.287312 C\n0.788997 0.419677 0.959409 C\n0.102032 0.357371 0.325722 C\n0.440953 0.181545 0.581370 C\n0.575394 0.913513 0.123840 C\n0.818455 0.259408 0.581370 C\n0.482185 0.023866 0.316565 C\n0.544857 0.244781 0.959448 C\n0.548286 0.024721 0.250000 C\n0.642629 0.744661 0.325722 C\n0.181545 0.740592 0.081370 C\n0.608152 0.736023 0.402418 C\n0.541681 0.517815 0.316565 C\n0.740592 0.559047 0.581370 C\n0.259408 0.440953 0.081370 C\n0.824730 0.672172 0.712688 C\n0.440953 0.181545 0.918630 C\n0.613996 0.113186 0.918433 C\n0.424606 0.086487 0.623840 C\n0.334210 0.047902 0.816634 C\n0.872129 0.608152 0.597582 C\n0.872129 0.608152 0.902418 C\n0.181545 0.740592 0.418630 C\n0.424606 0.086487 0.876160 C\n0.976134 0.458319 0.316565 C\n0.613996 0.113186 0.581567 C\n0.102032 0.357371 0.174278 C\n0.971549 0.613651 0.787291 C\n0.824730 0.672172 0.787312 C\n0.740592 0.559047 0.918630 C\n0.713692 0.665790 0.683366 C\n0.500811 0.613996 0.418433 C\n0.499189 0.386004 0.581567 C\n0.419677 0.630681 0.459409 C\n0.544857 0.244781 0.540552 C\n0.608152 0.736023 0.097582 C\n0.419677 0.630681 0.040591 C\n0.818455 0.259408 0.918630 C\n0.357898 0.971549 0.287291 C\n0.559047 0.818455 0.418630 C\n0.362075 0.369554 0.250000 C\n0.259408 0.440953 0.418630 C\n0.788997 0.419677 0.540591 C\n0.334210 0.047902 0.683366 C\n0.338119 0.424606 0.376160 C\n0.113186 0.499189 0.418433 C\n0.630681 0.211003 0.959409 C\n0.458319 0.482185 0.683435 C\n0.386004 0.886814 0.418433 C\n0.451714 0.975279 0.750000 C\n0.455143 0.755219 0.040552 C\n0.244781 0.699924 0.040552 C\n0.369319 0.788997 0.459409 C\n0.338119 0.424606 0.123840 C\n0.391848 0.263977 0.902418 C\n0.665790 0.952098 0.183366 C\n0.482185 0.023866 0.183435 C\n0.052009 0.538782 0.376082 C\n0.630681 0.211003 0.540591 C\n0.733937 0.767397 0.040342 Cl\n0.033460 0.266063 0.040342 Cl\n0.232603 0.966540 0.459658 Cl\n0.744979 0.810926 0.650705 Cl\n0.767397 0.033460 0.540342 Cl\n0.934052 0.744979 0.150705 Cl\n0.359533 0.533427 0.849538 Cl\n0.359533 0.533427 0.650462 Cl\n0.255021 0.189074 0.150705 Cl\n0.640467 0.466573 0.349538 Cl\n0.767397 0.033460 0.959658 Cl\n0.640467 0.466573 0.150462 Cl\n0.826106 0.359533 0.349538 Cl\n0.065948 0.255021 0.650705 Cl\n0.533427 0.173894 0.349538 Cl\n0.466573 0.826106 0.849538 Cl\n0.810926 0.065948 0.349295 Cl\n0.533427 0.173894 0.150462 Cl\n0.966540 0.733937 0.959658 Cl\n0.826106 0.359533 0.150462 Cl\n0.173894 0.640467 0.650462 Cl\n0.266063 0.232603 0.959658 Cl\n0.934052 0.744979 0.349295 Cl\n0.189074 0.934052 0.849295 Cl\n0.189074 0.934052 0.650705 Cl\n0.810926 0.065948 0.150705 Cl\n0.255021 0.189074 0.349295 Cl\n0.266063 0.232603 0.540342 Cl\n0.173894 0.640467 0.849538 Cl\n0.033460 0.266063 0.459658 Cl\n0.232603 0.966540 0.040342 Cl\n0.966540 0.733937 0.540342 Cl\n0.744979 0.810926 0.849295 Cl\n0.466573 0.826106 0.650462 Cl\n0.733937 0.767397 0.459658 Cl\n0.065948 0.255021 0.849295 Cl\n",
"nsites": 192,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.886254595233897,
"density_atomic": 0.0692380824737147,
"volume": 2773.040401182257,
"volume_molar": 8.697728973482512,
"formula_full": "C156 Cl36",
"formula_reduced": "C13Cl3",
"formula_anonymous": "A3B13",
"energy": -1489.75827322,
"energy_per_atom": -7.759157673020834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1467.65427322,
"band_gap": 2.0155000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024365,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.196000Z",
"spacegroup": 176
},
{
"id": "mp-1195544",
"created_at": "2022-09-04T14:42:51.313464Z",
"structure_string": "Yb8 H96 C24 N72\n1.0\n14.047671 0.000000 0.000000\n-0.000000 14.047671 0.000000\n0.000000 -0.000000 14.047671\nYb H C N\n8 96 24 72\ndirect\n-0.000000 0.500000 0.500000 Yb\n0.500000 0.500000 -0.000000 Yb\n0.500000 -0.000000 0.500000 Yb\n-0.000000 0.000000 -0.000000 Yb\n0.500000 0.000000 -0.000000 Yb\n-0.000000 -0.000000 0.500000 Yb\n-0.000000 0.500000 -0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.825342 0.045840 0.880730 H\n0.674658 0.045840 0.619270 H\n0.674658 0.454160 0.880730 H\n0.825342 0.454160 0.619270 H\n0.880730 0.825342 0.045840 H\n0.619270 0.674658 0.045840 H\n0.880730 0.674658 0.454160 H\n0.619270 0.825342 0.454160 H\n0.045840 0.880730 0.825342 H\n0.045840 0.619270 0.674658 H\n0.454160 0.880730 0.674658 H\n0.454160 0.619270 0.825342 H\n0.174658 0.954160 0.119270 H\n0.325342 0.954160 0.380730 H\n0.325342 0.545840 0.119270 H\n0.174658 0.545840 0.380730 H\n0.119270 0.174658 0.954160 H\n0.380730 0.325342 0.954160 H\n0.119270 0.325342 0.545840 H\n0.380730 0.174658 0.545840 H\n0.954160 0.119270 0.174658 H\n0.954160 0.380730 0.325342 H\n0.545840 0.119270 0.325342 H\n0.545840 0.380730 0.174658 H\n0.674881 0.029326 0.879400 H\n0.825119 0.029326 0.620600 H\n0.825119 0.470674 0.879400 H\n0.674881 0.470674 0.620600 H\n0.879400 0.674881 0.029326 H\n0.620600 0.825119 0.029326 H\n0.879400 0.825119 0.470674 H\n0.620600 0.674881 0.470674 H\n0.029326 0.879400 0.674881 H\n0.029326 0.620600 0.825119 H\n0.470674 0.879400 0.825119 H\n0.470674 0.620600 0.674881 H\n0.325119 0.970674 0.120600 H\n0.174881 0.970674 0.379400 H\n0.174881 0.529326 0.120600 H\n0.325119 0.529326 0.379400 H\n0.120600 0.325119 0.970674 H\n0.379400 0.174881 0.970674 H\n0.120600 0.174881 0.529326 H\n0.379400 0.325119 0.529326 H\n0.970674 0.120600 0.325119 H\n0.970674 0.379400 0.174881 H\n0.529326 0.120600 0.174881 H\n0.529326 0.379400 0.325119 H\n0.811135 0.028003 0.128074 H\n0.688865 0.028003 0.371926 H\n0.688865 0.471997 0.128074 H\n0.811135 0.471997 0.371926 H\n0.128074 0.811135 0.028003 H\n0.371926 0.688865 0.028003 H\n0.128074 0.688865 0.471997 H\n0.371926 0.811135 0.471997 H\n0.028003 0.128074 0.811135 H\n0.028003 0.371926 0.688865 H\n0.471997 0.128074 0.688865 H\n0.471997 0.371926 0.811135 H\n0.188865 0.971997 0.871926 H\n0.311135 0.971997 0.628074 H\n0.311135 0.528003 0.871926 H\n0.188865 0.528003 0.628074 H\n0.871926 0.188865 0.971997 H\n0.628074 0.311135 0.971997 H\n0.871926 0.311135 0.528003 H\n0.628074 0.188865 0.528003 H\n0.971997 0.871926 0.188865 H\n0.971997 0.628074 0.311135 H\n0.528003 0.871926 0.311135 H\n0.528003 0.628074 0.188865 H\n0.685989 0.013409 0.124147 H\n0.814011 0.013409 0.375853 H\n0.814011 0.486591 0.124147 H\n0.685989 0.486591 0.375853 H\n0.124147 0.685989 0.013409 H\n0.375853 0.814011 0.013409 H\n0.124147 0.814011 0.486591 H\n0.375853 0.685989 0.486591 H\n0.013409 0.124147 0.685989 H\n0.013409 0.375853 0.814011 H\n0.486591 0.124147 0.814011 H\n0.486591 0.375853 0.685989 H\n0.314011 0.986591 0.875853 H\n0.185989 0.986591 0.624147 H\n0.185989 0.513409 0.875853 H\n0.314011 0.513409 0.624147 H\n0.875853 0.314011 0.986591 H\n0.624147 0.185989 0.986591 H\n0.875853 0.185989 0.513409 H\n0.624147 0.314011 0.513409 H\n0.986591 0.875853 0.314011 H\n0.986591 0.624147 0.185989 H\n0.513409 0.875853 0.185989 H\n0.513409 0.624147 0.314011 H\n0.750549 0.027884 0.994988 C\n0.749451 0.027884 0.505012 C\n0.749451 0.472116 0.994988 C\n0.750549 0.472116 0.505012 C\n0.994988 0.750549 0.027884 C\n0.505012 0.749451 0.027884 C\n0.994988 0.749451 0.472116 C\n0.505012 0.750549 0.472116 C\n0.027884 0.994988 0.750549 C\n0.027884 0.505012 0.749451 C\n0.472116 0.994988 0.749451 C\n0.472116 0.505012 0.750549 C\n0.249451 0.972116 0.005012 C\n0.250549 0.972116 0.494988 C\n0.250549 0.527884 0.005012 C\n0.249451 0.527884 0.494988 C\n0.005012 0.249451 0.972116 C\n0.494988 0.250549 0.972116 C\n0.005012 0.250549 0.527884 C\n0.494988 0.249451 0.527884 C\n0.972116 0.005012 0.249451 C\n0.972116 0.494988 0.250549 C\n0.527884 0.005012 0.250549 C\n0.527884 0.494988 0.249451 C\n0.835671 0.042765 0.952799 N\n0.664329 0.042765 0.547201 N\n0.664329 0.457235 0.952799 N\n0.835671 0.457235 0.547201 N\n0.952799 0.835671 0.042765 N\n0.547201 0.664329 0.042765 N\n0.952799 0.664329 0.457235 N\n0.547201 0.835671 0.457235 N\n0.042765 0.952799 0.835671 N\n0.042765 0.547201 0.664329 N\n0.457235 0.952799 0.664329 N\n0.457235 0.547201 0.835671 N\n0.164329 0.957235 0.047201 N\n0.335671 0.957235 0.452799 N\n0.335671 0.542765 0.047201 N\n0.164329 0.542765 0.452799 N\n0.047201 0.164329 0.957235 N\n0.452799 0.335671 0.957235 N\n0.047201 0.335671 0.542765 N\n0.452799 0.164329 0.542765 N\n0.957235 0.047201 0.164329 N\n0.957235 0.452799 0.335671 N\n0.542765 0.047201 0.335671 N\n0.542765 0.452799 0.164329 N\n0.664947 0.028539 0.951765 N\n0.835053 0.028539 0.548235 N\n0.835053 0.471461 0.951765 N\n0.664947 0.471461 0.548235 N\n0.951765 0.664947 0.028539 N\n0.548235 0.835053 0.028539 N\n0.951765 0.835053 0.471461 N\n0.548235 0.664947 0.471461 N\n0.028539 0.951765 0.664947 N\n0.028539 0.548235 0.835053 N\n0.471461 0.951765 0.835053 N\n0.471461 0.548235 0.664947 N\n0.335053 0.971461 0.048235 N\n0.164947 0.971461 0.451765 N\n0.164947 0.528539 0.048235 N\n0.335053 0.528539 0.451765 N\n0.048235 0.335053 0.971461 N\n0.451765 0.164947 0.971461 N\n0.048235 0.164947 0.528539 N\n0.451765 0.335053 0.528539 N\n0.971461 0.048235 0.335053 N\n0.971461 0.451765 0.164947 N\n0.528539 0.048235 0.164947 N\n0.528539 0.451765 0.335053 N\n0.750341 0.012093 0.090998 N\n0.749659 0.012093 0.409002 N\n0.749659 0.487907 0.090998 N\n0.750341 0.487907 0.409002 N\n0.090998 0.750341 0.012093 N\n0.409002 0.749659 0.012093 N\n0.090998 0.749659 0.487907 N\n0.409002 0.750341 0.487907 N\n0.012093 0.090998 0.750341 N\n0.012093 0.409002 0.749659 N\n0.487907 0.090998 0.749659 N\n0.487907 0.409002 0.750341 N\n0.249659 0.987907 0.909002 N\n0.250341 0.987907 0.590998 N\n0.250341 0.512093 0.909002 N\n0.249659 0.512093 0.590998 N\n0.909002 0.249659 0.987907 N\n0.590998 0.250341 0.987907 N\n0.909002 0.250341 0.512093 N\n0.590998 0.249659 0.512093 N\n0.987907 0.909002 0.249659 N\n0.987907 0.590998 0.250341 N\n0.512093 0.909002 0.250341 N\n0.512093 0.590998 0.249659 N\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Yb",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Yb",
"density": 1.6639506468504732,
"density_atomic": 0.07214679008661902,
"volume": 2772.1261023516245,
"volume_molar": 8.347066796415824,
"formula_full": "Yb8 H96 C24 N72",
"formula_reduced": "YbH12(CN3)3",
"formula_anonymous": "AB3C9D12",
"energy": -1240.74173593,
"energy_per_atom": -6.20370867965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1214.74973593,
"band_gap": 0.0060999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.9999995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.688000Z",
"spacegroup": 201
},
{
"id": "mp-704102",
"created_at": "2022-09-04T14:39:16.060507Z",
"structure_string": "Mo24 S24 O144\n1.0\n8.799899 0.000000 0.000000\n0.000000 12.375577 0.000000\n0.000000 0.000000 25.444965\nMo S O\n24 24 144\ndirect\n0.499523 0.745330 0.338384 Mo\n0.015927 0.238647 0.491732 Mo\n0.479839 0.490305 0.171537 Mo\n0.001277 0.489833 0.321196 Mo\n0.009616 0.478838 0.004866 Mo\n0.000477 0.745330 0.838384 Mo\n0.023357 0.248953 0.845628 Mo\n0.976643 0.748953 0.154372 Mo\n0.984073 0.738647 0.508268 Mo\n0.498723 0.489833 0.821196 Mo\n0.490384 0.478838 0.504866 Mo\n0.979839 0.990305 0.328463 Mo\n0.509616 0.978838 0.495134 Mo\n0.990384 0.978838 0.995134 Mo\n0.515927 0.738647 0.008268 Mo\n0.998723 0.989833 0.678804 Mo\n0.501277 0.989833 0.178804 Mo\n0.523357 0.748953 0.654372 Mo\n0.500477 0.245330 0.661616 Mo\n0.999523 0.245330 0.161616 Mo\n0.520161 0.990305 0.828463 Mo\n0.476643 0.248953 0.345628 Mo\n0.020161 0.490305 0.671537 Mo\n0.484073 0.238647 0.991732 Mo\n0.879514 0.226808 0.976798 S\n0.093007 0.738402 0.366988 S\n0.138330 0.736619 0.706045 S\n0.883880 0.488816 0.463338 S\n0.616120 0.488816 0.963338 S\n0.403434 0.996614 0.690534 S\n0.638330 0.236619 0.793955 S\n0.861670 0.236619 0.293955 S\n0.865691 0.503039 0.131813 S\n0.903434 0.496614 0.809466 S\n0.120486 0.726808 0.023202 S\n0.383880 0.988816 0.036662 S\n0.593007 0.238402 0.133012 S\n0.361670 0.736619 0.206045 S\n0.365691 0.003039 0.368187 S\n0.379514 0.726808 0.523202 S\n0.620486 0.226808 0.476798 S\n0.906993 0.238402 0.633012 S\n0.116120 0.988816 0.536662 S\n0.096566 0.996614 0.190534 S\n0.406993 0.738402 0.866988 S\n0.596566 0.496614 0.309466 S\n0.134309 0.003039 0.868187 S\n0.634309 0.503039 0.631813 S\n0.798873 0.773050 0.498390 O\n0.648492 0.256537 0.737371 O\n0.429307 0.824908 0.492685 O\n0.494932 0.227937 0.925156 O\n0.593327 0.745245 0.716768 O\n0.032509 0.077778 0.508467 O\n0.851508 0.256537 0.237371 O\n0.497840 0.504448 0.754702 O\n0.083282 0.889595 0.504059 O\n0.581877 0.335557 0.822449 O\n0.696525 0.962795 0.804396 O\n0.866923 0.251714 0.920746 O\n0.005068 0.227937 0.425156 O\n0.780067 0.510063 0.963780 O\n0.479588 0.650470 0.195050 O\n0.148492 0.756537 0.762629 O\n0.496718 0.144323 0.486326 O\n0.665366 0.489901 0.575523 O\n0.633077 0.251714 0.420746 O\n0.104134 0.476875 0.946393 O\n0.351508 0.756537 0.262629 O\n0.918123 0.335557 0.322449 O\n0.395866 0.476875 0.446393 O\n0.071004 0.900768 0.845459 O\n0.906673 0.745245 0.216768 O\n0.262939 0.688023 0.000240 O\n0.737061 0.188023 0.999760 O\n0.053405 0.504884 0.606042 O\n0.345165 0.266891 0.700110 O\n0.418123 0.835557 0.177551 O\n0.003282 0.144323 0.986326 O\n0.762939 0.188023 0.499760 O\n0.916718 0.389595 0.495941 O\n0.943357 0.403471 0.845263 O\n0.181100 0.268455 0.883291 O\n0.443357 0.903471 0.654737 O\n0.818900 0.768455 0.116709 O\n0.024574 0.753527 0.418615 O\n0.845165 0.766891 0.799890 O\n0.219933 0.010063 0.036220 O\n0.165366 0.989901 0.924477 O\n0.349469 0.460723 0.549986 O\n0.604134 0.976875 0.553607 O\n0.237061 0.688023 0.500240 O\n0.946595 0.004884 0.393958 O\n0.895866 0.976875 0.053607 O\n0.253321 0.036094 0.675086 O\n0.196525 0.462795 0.695604 O\n0.834634 0.489901 0.075523 O\n0.744395 0.213670 0.630610 O\n0.150531 0.460723 0.049986 O\n0.020735 0.582921 0.820529 O\n0.784161 0.205070 0.816362 O\n0.731117 0.535496 0.161672 O\n0.701127 0.773050 0.998390 O\n0.967491 0.577778 0.491533 O\n0.931345 0.337113 0.666568 O\n0.086998 0.962405 0.245330 O\n0.186327 0.461659 0.335304 O\n0.284161 0.705070 0.683638 O\n0.246679 0.036094 0.175086 O\n0.490118 0.085339 0.359810 O\n0.255605 0.713670 0.369390 O\n0.576806 0.727392 0.399191 O\n0.571004 0.400768 0.654541 O\n0.556643 0.403471 0.345263 O\n0.586998 0.462405 0.254670 O\n0.945331 0.476051 0.410594 O\n0.081877 0.835557 0.677551 O\n0.979588 0.150470 0.304950 O\n0.849469 0.960723 0.950014 O\n0.244395 0.713670 0.869390 O\n0.553405 0.004884 0.893958 O\n0.568655 0.337113 0.166568 O\n0.406673 0.245245 0.283232 O\n0.997840 0.004448 0.745298 O\n0.681100 0.768455 0.616709 O\n0.431345 0.837113 0.833432 O\n0.215839 0.705070 0.183638 O\n0.423194 0.227392 0.600809 O\n0.508098 0.151115 0.161991 O\n0.991902 0.151115 0.661991 O\n0.996718 0.644323 0.013674 O\n0.928996 0.400768 0.154541 O\n0.505068 0.727937 0.074844 O\n0.803475 0.962795 0.304396 O\n0.929307 0.324908 0.007315 O\n0.002160 0.504448 0.254702 O\n0.979265 0.082921 0.179471 O\n0.054669 0.976051 0.589406 O\n0.746679 0.536094 0.324914 O\n0.366923 0.751714 0.579254 O\n0.509882 0.585339 0.640190 O\n0.467491 0.077778 0.008467 O\n0.318900 0.268455 0.383291 O\n0.093327 0.245245 0.783232 O\n0.070693 0.824908 0.992685 O\n0.753321 0.536094 0.824914 O\n0.654835 0.766891 0.299890 O\n0.201127 0.273050 0.501610 O\n0.133077 0.751714 0.079254 O\n0.715839 0.205070 0.316362 O\n0.154835 0.266891 0.200110 O\n0.990118 0.585339 0.140190 O\n0.520735 0.082921 0.679471 O\n0.650531 0.960723 0.450014 O\n0.280067 0.010063 0.536220 O\n0.768883 0.535496 0.661672 O\n0.994932 0.727937 0.574844 O\n0.416718 0.889595 0.004059 O\n0.491902 0.651115 0.838009 O\n0.686327 0.961659 0.164696 O\n0.502160 0.004448 0.245298 O\n0.719933 0.510063 0.463780 O\n0.020412 0.650470 0.695050 O\n0.755605 0.213670 0.130610 O\n0.975426 0.253527 0.581385 O\n0.554669 0.476051 0.910594 O\n0.475426 0.753527 0.918615 O\n0.303475 0.462795 0.195604 O\n0.570693 0.324908 0.507315 O\n0.813673 0.961659 0.664696 O\n0.008098 0.651115 0.338009 O\n0.413002 0.962405 0.745330 O\n0.479265 0.582921 0.320529 O\n0.445331 0.976051 0.089406 O\n0.520412 0.150470 0.804950 O\n0.913002 0.462405 0.754670 O\n0.076806 0.227392 0.100809 O\n0.334634 0.989901 0.424477 O\n0.524574 0.253527 0.081385 O\n0.231117 0.035496 0.338328 O\n0.313673 0.461659 0.835304 O\n0.056643 0.903471 0.154737 O\n0.532509 0.577778 0.991533 O\n0.923194 0.727392 0.899191 O\n0.268883 0.035496 0.838328 O\n0.428996 0.900768 0.345459 O\n0.298873 0.273050 0.001610 O\n0.068655 0.837113 0.333432 O\n0.503282 0.644323 0.513674 O\n0.009882 0.085339 0.859810 O\n0.446595 0.504884 0.106042 O\n0.583282 0.389595 0.995941 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Mo",
"S",
"O"
],
"chemical_system": "Mo-O-S",
"density": 3.221558853653101,
"density_atomic": 0.06928771298760697,
"volume": 2771.0540833457985,
"volume_molar": 8.691498824729777,
"formula_full": "Mo24 S24 O144",
"formula_reduced": "MoSO6",
"formula_anonymous": "ABC6",
"energy": -1416.0053869,
"energy_per_atom": -7.375028056770834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1240.2293869,
"band_gap": 2.6943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025833,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.401000Z",
"spacegroup": 33
},
{
"id": "mp-1229199",
"created_at": "2022-09-04T14:41:51.815789Z",
"structure_string": "Ba17 Sr1 Sm12 Cl68\n1.0\n11.313831 0.000000 0.000000\n0.000000 11.313831 0.000000\n0.000000 0.000000 21.647286\nBa Sr Sm Cl\n17 1 12 68\ndirect\n0.500000 0.500000 0.500000 Ba\n0.363187 0.816972 0.342177 Ba\n0.863668 0.315665 0.842879 Ba\n0.636813 0.183028 0.342177 Ba\n0.136332 0.684335 0.842879 Ba\n0.816972 0.636813 0.342177 Ba\n0.315665 0.136332 0.842879 Ba\n0.183028 0.363187 0.342177 Ba\n0.684335 0.863668 0.842879 Ba\n0.136332 0.684335 0.157121 Ba\n0.636813 0.183028 0.657823 Ba\n0.863668 0.315665 0.157121 Ba\n0.363187 0.816972 0.657823 Ba\n0.684335 0.863668 0.157121 Ba\n0.183028 0.363187 0.657823 Ba\n0.315665 0.136332 0.157121 Ba\n0.816972 0.636813 0.657823 Ba\n0.000000 0.000000 0.000000 Sr\n0.893083 0.320233 0.500000 Sm\n0.390950 0.820965 0.000000 Sm\n0.609050 0.179035 0.000000 Sm\n0.106917 0.679767 0.500000 Sm\n0.320233 0.106917 0.500000 Sm\n0.820965 0.609050 0.000000 Sm\n0.179035 0.390950 0.000000 Sm\n0.679767 0.893083 0.500000 Sm\n0.500000 0.500000 0.186277 Sm\n0.000000 0.000000 0.686307 Sm\n0.000000 0.000000 0.313693 Sm\n0.500000 0.500000 0.813723 Sm\n0.724446 0.139227 0.500000 Cl\n0.224681 0.638493 0.000000 Cl\n0.775319 0.361507 0.000000 Cl\n0.275554 0.860773 0.500000 Cl\n0.139227 0.275554 0.500000 Cl\n0.638493 0.775319 0.000000 Cl\n0.361507 0.224681 0.000000 Cl\n0.860773 0.724446 0.500000 Cl\n0.411798 0.308645 0.259159 Cl\n0.911869 0.808629 0.759669 Cl\n0.588202 0.691355 0.259159 Cl\n0.088131 0.191371 0.759669 Cl\n0.308645 0.588202 0.259159 Cl\n0.808629 0.088131 0.759669 Cl\n0.691355 0.411798 0.259159 Cl\n0.191371 0.911869 0.759669 Cl\n0.088131 0.191371 0.240331 Cl\n0.588202 0.691355 0.740841 Cl\n0.911869 0.808629 0.240331 Cl\n0.411798 0.308645 0.740841 Cl\n0.191371 0.911869 0.240331 Cl\n0.691355 0.411798 0.740841 Cl\n0.808629 0.088131 0.240331 Cl\n0.308645 0.588202 0.740841 Cl\n0.500000 0.000000 0.075479 Cl\n0.000000 0.500000 0.575500 Cl\n0.000000 0.500000 0.075479 Cl\n0.500000 0.000000 0.575500 Cl\n0.000000 0.500000 0.424500 Cl\n0.500000 0.000000 0.924521 Cl\n0.500000 0.000000 0.424500 Cl\n0.000000 0.500000 0.924521 Cl\n0.427921 0.710191 0.120745 Cl\n0.928871 0.209215 0.621211 Cl\n0.572079 0.289809 0.120745 Cl\n0.071129 0.790785 0.621211 Cl\n0.710191 0.572079 0.120745 Cl\n0.209215 0.071129 0.621211 Cl\n0.289809 0.427921 0.120745 Cl\n0.790785 0.928871 0.621211 Cl\n0.071129 0.790785 0.378789 Cl\n0.572079 0.289809 0.879255 Cl\n0.928871 0.209215 0.378789 Cl\n0.427921 0.710191 0.879255 Cl\n0.790785 0.928871 0.378789 Cl\n0.289809 0.427921 0.879255 Cl\n0.209215 0.071129 0.378789 Cl\n0.710191 0.572079 0.879255 Cl\n0.500000 0.000000 0.249805 Cl\n0.000000 0.500000 0.750195 Cl\n0.000000 0.500000 0.249805 Cl\n0.500000 0.000000 0.750195 Cl\n0.411755 0.285199 0.419684 Cl\n0.914711 0.791882 0.922323 Cl\n0.588245 0.714801 0.419684 Cl\n0.085289 0.208118 0.922323 Cl\n0.285199 0.588245 0.419684 Cl\n0.791882 0.085289 0.922323 Cl\n0.714801 0.411755 0.419684 Cl\n0.208118 0.914711 0.922323 Cl\n0.085289 0.208118 0.077677 Cl\n0.588245 0.714801 0.580316 Cl\n0.914711 0.791882 0.077677 Cl\n0.411755 0.285199 0.580316 Cl\n0.208118 0.914711 0.077677 Cl\n0.714801 0.411755 0.580316 Cl\n0.791882 0.085289 0.077677 Cl\n0.285199 0.588245 0.580316 Cl\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Sm",
"Cl"
],
"chemical_system": "Ba-Cl-Sm-Sr",
"density": 3.977570739864151,
"density_atomic": 0.035367409125159927,
"volume": 2770.9126120376186,
"volume_molar": 17.027373248316135,
"formula_full": "Ba17 Sr1 Sm12 Cl68",
"formula_reduced": "Ba17SrSm12Cl68",
"formula_anonymous": "AB12C17D68",
"energy": -490.32691771,
"energy_per_atom": -5.003335894999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.57491771,
"band_gap": 0.0061999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0204474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.291000Z",
"spacegroup": 83
},
{
"id": "mp-1097032",
"created_at": "2022-09-04T14:47:55.378505Z",
"structure_string": "Cr32 N64\n1.0\n13.873228 -0.000000 0.000000\n0.000000 13.873228 0.000000\n0.000000 0.000000 14.393114\nCr N\n32 64\ndirect\n0.377282 0.118953 0.616028 Cr\n0.622718 0.881047 0.616028 Cr\n0.881047 0.377282 0.116028 Cr\n0.118953 0.622718 0.116028 Cr\n0.622718 0.118953 0.383972 Cr\n0.377282 0.881047 0.383972 Cr\n0.118953 0.377282 0.883972 Cr\n0.881047 0.622718 0.883972 Cr\n0.622718 0.881047 0.383972 Cr\n0.377282 0.118953 0.383972 Cr\n0.118953 0.622718 0.883972 Cr\n0.881047 0.377282 0.883972 Cr\n0.377282 0.881047 0.616028 Cr\n0.622718 0.118953 0.616028 Cr\n0.881047 0.622718 0.116028 Cr\n0.118953 0.377282 0.116028 Cr\n0.376056 0.500000 0.617204 Cr\n0.623944 0.500000 0.617204 Cr\n0.500000 0.376056 0.117204 Cr\n0.500000 0.623944 0.117204 Cr\n0.623944 0.500000 0.382796 Cr\n0.376056 0.500000 0.382796 Cr\n0.500000 0.376056 0.882796 Cr\n0.500000 0.623944 0.882796 Cr\n0.309512 0.309512 0.750000 Cr\n0.690488 0.690488 0.750000 Cr\n0.690488 0.309512 0.250000 Cr\n0.309512 0.690488 0.250000 Cr\n0.690488 0.690488 0.250000 Cr\n0.309512 0.309512 0.250000 Cr\n0.309512 0.690488 0.750000 Cr\n0.690488 0.309512 0.750000 Cr\n0.325886 0.400759 0.670827 N\n0.674114 0.599241 0.670827 N\n0.599241 0.325886 0.170827 N\n0.400759 0.674114 0.170827 N\n0.674114 0.400759 0.329173 N\n0.325886 0.599241 0.329173 N\n0.400759 0.325886 0.829173 N\n0.599241 0.674114 0.829173 N\n0.674114 0.599241 0.329173 N\n0.325886 0.400759 0.329173 N\n0.400759 0.674114 0.829173 N\n0.599241 0.325886 0.829173 N\n0.325886 0.599241 0.670827 N\n0.674114 0.400759 0.670827 N\n0.599241 0.674114 0.170827 N\n0.400759 0.325886 0.170827 N\n0.325907 0.201037 0.691997 N\n0.674093 0.798963 0.691997 N\n0.798963 0.325907 0.191997 N\n0.201037 0.674093 0.191997 N\n0.674093 0.201037 0.308003 N\n0.325907 0.798963 0.308003 N\n0.201037 0.325907 0.808003 N\n0.798963 0.674093 0.808003 N\n0.674093 0.798963 0.308003 N\n0.325907 0.201037 0.308003 N\n0.201037 0.674093 0.808003 N\n0.798963 0.325907 0.808003 N\n0.325907 0.798963 0.691997 N\n0.674093 0.201037 0.691997 N\n0.798963 0.674093 0.191997 N\n0.201037 0.325907 0.191997 N\n0.351620 0.140967 0.500000 N\n0.648380 0.859033 0.500000 N\n0.859033 0.351620 0.000000 N\n0.140967 0.648380 -0.000000 N\n0.648380 0.140967 0.500000 N\n0.351620 0.859033 0.500000 N\n0.140967 0.351620 -0.000000 N\n0.859033 0.648380 0.000000 N\n0.130602 0.500000 0.128239 N\n0.869398 0.500000 0.128239 N\n0.500000 0.130602 0.628239 N\n0.500000 0.869398 0.628239 N\n0.869398 0.500000 0.871761 N\n0.130602 0.500000 0.871761 N\n0.500000 0.130602 0.371761 N\n0.500000 0.869398 0.371761 N\n0.348558 0.000000 0.641125 N\n0.651442 -0.000000 0.641125 N\n-0.000000 0.348558 0.141125 N\n0.000000 0.651442 0.141125 N\n0.651442 -0.000000 0.358875 N\n0.348558 0.000000 0.358875 N\n-0.000000 0.348558 0.858875 N\n0.000000 0.651442 0.858875 N\n0.351544 0.500000 0.500000 N\n0.648456 0.500000 0.500000 N\n0.500000 0.351544 0.000000 N\n0.500000 0.648456 -0.000000 N\n0.500000 0.500000 0.631972 N\n0.500000 0.500000 0.131972 N\n0.500000 0.500000 0.368028 N\n0.500000 0.500000 0.868028 N\n",
"nsites": 96,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.5347258898343923,
"density_atomic": 0.03465464228545204,
"volume": 2770.1916300056755,
"volume_molar": 17.37758742507085,
"formula_full": "Cr32 N64",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -850.63617737,
"energy_per_atom": -8.860793514270833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -827.53217737,
"band_gap": 0.0718,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.8822412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.527000Z",
"spacegroup": 131
},
{
"id": "mp-600060",
"created_at": "2022-09-04T14:40:39.954521Z",
"structure_string": "Si48 O96\n1.0\n9.768834 0.000000 0.000000\n0.000000 12.322808 0.000000\n0.000000 0.000000 23.000470\nSi O\n48 96\ndirect\n0.334208 0.876318 0.862924 Si\n0.834208 0.623682 0.637076 Si\n0.665792 0.376318 0.137076 Si\n0.165792 0.123682 0.362924 Si\n0.665792 0.123682 0.137076 Si\n0.165792 0.376318 0.362924 Si\n0.334208 0.623682 0.862924 Si\n0.834208 0.876318 0.637076 Si\n0.652176 0.876995 0.527931 Si\n0.152176 0.623005 0.972069 Si\n0.347824 0.376995 0.472069 Si\n0.847824 0.123005 0.027931 Si\n0.347824 0.123005 0.472069 Si\n0.847824 0.376995 0.027931 Si\n0.652176 0.623005 0.527931 Si\n0.152176 0.876995 0.972069 Si\n0.883381 0.527729 0.922278 Si\n0.383381 0.972271 0.577722 Si\n0.116619 0.027729 0.077722 Si\n0.616619 0.472271 0.422278 Si\n0.116619 0.472271 0.077722 Si\n0.616619 0.027729 0.422278 Si\n0.883381 0.972271 0.922278 Si\n0.383381 0.527729 0.577722 Si\n0.145768 0.873899 0.654734 Si\n0.645768 0.626101 0.845266 Si\n0.854232 0.373899 0.345266 Si\n0.354232 0.126101 0.154734 Si\n0.854232 0.126101 0.345266 Si\n0.354232 0.373899 0.154734 Si\n0.145768 0.626101 0.654734 Si\n0.645768 0.873899 0.845266 Si\n0.974321 0.125464 0.818396 Si\n0.474321 0.374536 0.681604 Si\n0.025679 0.625464 0.181604 Si\n0.525679 0.874536 0.318396 Si\n0.025679 0.874536 0.181604 Si\n0.525679 0.625464 0.318396 Si\n0.974321 0.374536 0.818396 Si\n0.474321 0.125464 0.681604 Si\n0.232610 0.470910 0.758088 Si\n0.732610 0.029090 0.741912 Si\n0.767390 0.970910 0.241912 Si\n0.267390 0.529090 0.258088 Si\n0.767390 0.529090 0.241912 Si\n0.267390 0.970910 0.258088 Si\n0.232610 0.029090 0.758088 Si\n0.732610 0.470910 0.741912 Si\n0.294592 0.750000 0.849648 O\n0.794592 0.750000 0.650352 O\n0.705408 0.250000 0.150352 O\n0.205408 0.250000 0.349648 O\n0.249232 0.919130 0.919085 O\n0.749232 0.580870 0.580915 O\n0.750768 0.419130 0.080915 O\n0.250768 0.080870 0.419085 O\n0.750768 0.080870 0.080915 O\n0.250768 0.419130 0.419085 O\n0.249232 0.580870 0.919085 O\n0.749232 0.919130 0.580915 O\n0.497284 0.886353 0.876798 O\n0.997284 0.613647 0.623202 O\n0.502716 0.386353 0.123202 O\n0.002716 0.113647 0.376798 O\n0.502716 0.113647 0.123202 O\n0.002716 0.386353 0.376798 O\n0.497284 0.613647 0.876798 O\n0.997284 0.886353 0.623202 O\n0.296881 0.948868 0.806811 O\n0.796881 0.551132 0.693189 O\n0.703119 0.448868 0.193189 O\n0.203119 0.051132 0.306811 O\n0.703119 0.051132 0.193189 O\n0.203119 0.448868 0.306811 O\n0.296881 0.551132 0.806811 O\n0.796881 0.948868 0.693189 O\n0.683168 0.750000 0.514437 O\n0.183168 0.750000 0.985563 O\n0.316832 0.250000 0.485563 O\n0.816832 0.250000 0.014437 O\n0.686239 0.947776 0.470197 O\n0.186239 0.552224 0.029803 O\n0.313761 0.447776 0.529803 O\n0.813761 0.052224 0.970197 O\n0.313761 0.052224 0.529803 O\n0.813761 0.447776 0.970197 O\n0.686239 0.552224 0.470197 O\n0.186239 0.947776 0.029803 O\n0.491673 0.891579 0.545837 O\n0.991673 0.608421 0.954163 O\n0.508327 0.391579 0.454163 O\n0.008327 0.108421 0.045837 O\n0.508327 0.108421 0.454163 O\n0.008327 0.391579 0.045837 O\n0.491673 0.608421 0.545837 O\n0.991673 0.891579 0.954163 O\n0.963261 0.456204 0.873531 O\n0.463261 0.043796 0.626469 O\n0.036739 0.956204 0.126469 O\n0.536739 0.543796 0.373531 O\n0.036739 0.543796 0.126469 O\n0.536739 0.956204 0.373531 O\n0.963261 0.043796 0.873531 O\n0.463261 0.456204 0.626469 O\n0.765191 0.600692 0.892194 O\n0.265191 0.899308 0.607806 O\n0.234809 0.100692 0.107806 O\n0.734809 0.399308 0.392194 O\n0.234809 0.399308 0.107806 O\n0.734809 0.100692 0.392194 O\n0.765191 0.899308 0.892194 O\n0.265191 0.600692 0.607806 O\n0.163578 0.750000 0.678739 O\n0.663578 0.750000 0.821261 O\n0.836422 0.250000 0.321261 O\n0.336422 0.250000 0.178739 O\n0.154187 0.542662 0.708967 O\n0.654187 0.957338 0.791033 O\n0.845813 0.042662 0.291033 O\n0.345813 0.457338 0.208967 O\n0.845813 0.457338 0.291033 O\n0.345813 0.042662 0.208967 O\n0.154187 0.957338 0.708967 O\n0.654187 0.542662 0.791033 O\n0.958598 0.250000 0.841018 O\n0.458598 0.250000 0.658982 O\n0.041402 0.750000 0.158982 O\n0.541402 0.750000 0.341018 O\n0.353994 0.400646 0.728407 O\n0.853994 0.099354 0.771593 O\n0.646006 0.900646 0.271593 O\n0.146006 0.599354 0.228407 O\n0.646006 0.599354 0.271593 O\n0.146006 0.900646 0.228407 O\n0.353994 0.099354 0.728407 O\n0.853994 0.400646 0.771593 O\n0.123577 0.388708 0.787979 O\n0.623577 0.111292 0.712021 O\n0.876423 0.888708 0.212021 O\n0.376423 0.611292 0.287979 O\n0.876423 0.611292 0.212021 O\n0.376423 0.888708 0.287979 O\n0.123577 0.111292 0.787979 O\n0.623577 0.388708 0.712021 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7296658799735356,
"density_atomic": 0.05200838522161136,
"volume": 2768.7842909639658,
"volume_molar": 11.57917273212625,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1204.19365325,
"energy_per_atom": -8.362455925347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.24165325,
"band_gap": 5.683199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.690000Z",
"spacegroup": 62
},
{
"id": "mp-686487",
"created_at": "2022-09-04T14:44:22.363309Z",
"structure_string": "Th8 Mo60 S80\n1.0\n6.515681 0.004545 0.166520\n-0.083074 45.661086 46.404145\n-0.023220 -0.008837 9.289416\nTh Mo S\n8 60 80\ndirect\n0.000000 0.100000 0.000000 Th\n0.998599 0.399273 0.004227 Th\n0.999940 0.499914 0.000468 Th\n0.000060 0.700086 0.999532 Th\n0.001401 0.800727 0.995773 Th\n0.000434 0.900933 0.995054 Th\n0.999565 0.299067 0.004946 Th\n0.000000 0.600000 0.000000 Th\n0.212577 0.084657 0.564936 Mo\n0.225175 0.185818 0.560515 Mo\n0.223717 0.285541 0.561562 Mo\n0.224325 0.385954 0.561642 Mo\n0.224467 0.485970 0.561596 Mo\n0.224442 0.585934 0.561881 Mo\n0.224543 0.685891 0.562166 Mo\n0.224545 0.785845 0.562434 Mo\n0.222471 0.885513 0.564144 Mo\n0.413673 0.034090 0.219387 Mo\n0.225241 0.985964 0.560186 Mo\n0.419800 0.133747 0.223303 Mo\n0.444912 0.019749 0.580447 Mo\n0.414977 0.234019 0.219038 Mo\n0.434380 0.119131 0.584986 Mo\n0.421451 0.333739 0.224567 Mo\n0.444401 0.219388 0.581770 Mo\n0.421087 0.433810 0.224415 Mo\n0.438012 0.319647 0.579002 Mo\n0.421282 0.533798 0.224422 Mo\n0.437976 0.419748 0.578429 Mo\n0.421303 0.633753 0.224658 Mo\n0.438047 0.519774 0.578186 Mo\n0.421128 0.733712 0.224907 Mo\n0.437999 0.619731 0.578360 Mo\n0.565620 0.080869 0.415014 Mo\n0.420491 0.833699 0.225250 Mo\n0.437897 0.719682 0.578521 Mo\n0.555088 0.180251 0.419553 Mo\n0.416932 0.933936 0.224485 Mo\n0.580200 0.066253 0.776697 Mo\n0.438124 0.819633 0.579212 Mo\n0.567610 0.280483 0.418931 Mo\n0.586327 0.165910 0.780613 Mo\n0.432390 0.919517 0.581069 Mo\n0.561876 0.380367 0.420788 Mo\n0.583068 0.266064 0.775515 Mo\n0.562103 0.480318 0.421479 Mo\n0.579509 0.366301 0.774750 Mo\n0.562001 0.580269 0.421640 Mo\n0.578872 0.466288 0.775093 Mo\n0.561953 0.680226 0.421814 Mo\n0.578697 0.566247 0.775342 Mo\n0.562024 0.780252 0.421571 Mo\n0.578718 0.666202 0.775578 Mo\n0.561988 0.880353 0.420998 Mo\n0.578913 0.766190 0.775585 Mo\n0.555599 0.980612 0.418230 Mo\n0.578549 0.866261 0.775433 Mo\n0.774825 0.014182 0.439485 Mo\n0.585023 0.965981 0.780962 Mo\n0.787423 0.115343 0.435064 Mo\n0.774759 0.214036 0.439814 Mo\n0.777529 0.314487 0.435856 Mo\n0.775455 0.414155 0.437566 Mo\n0.775457 0.514109 0.437834 Mo\n0.775558 0.614066 0.438119 Mo\n0.775533 0.714030 0.438404 Mo\n0.775675 0.814046 0.438358 Mo\n0.776283 0.914459 0.438438 Mo\n0.126347 0.038231 0.376151 S\n0.131116 0.135399 0.380058 S\n0.126701 0.237957 0.376565 S\n0.127965 0.338525 0.368827 S\n0.127525 0.438509 0.368422 S\n0.127543 0.538553 0.368015 S\n0.127548 0.638540 0.367902 S\n0.240415 0.099508 0.242429 S\n0.127510 0.738552 0.367701 S\n0.234874 0.200765 0.234101 S\n0.237818 0.074856 0.875127 S\n0.127552 0.838445 0.368910 S\n0.242183 0.299792 0.241936 S\n0.265418 0.174741 0.874083 S\n0.125515 0.936559 0.375468 S\n0.240852 0.400117 0.241016 S\n0.244265 0.275808 0.870584 S\n0.241320 0.500033 0.241232 S\n0.247468 0.375927 0.871990 S\n0.241332 0.599960 0.241630 S\n0.247155 0.476025 0.871566 S\n0.241257 0.699885 0.242010 S\n0.247062 0.576005 0.871729 S\n0.383485 0.038823 0.739181 S\n0.241329 0.799821 0.242376 S\n0.247047 0.675954 0.872006 S\n0.371903 0.137195 0.755279 S\n0.241839 0.899592 0.242943 S\n0.246912 0.775886 0.872187 S\n0.379507 0.238642 0.740368 S\n0.235781 0.000736 0.234192 S\n0.244780 0.875286 0.875527 S\n0.368558 0.337482 0.752663 S\n0.264440 0.975012 0.872572 S\n0.367759 0.437466 0.753093 S\n0.368087 0.537430 0.753235 S\n0.368456 0.637383 0.753410 S\n0.368885 0.737367 0.753422 S\n0.371527 0.837094 0.754206 S\n0.371428 0.937291 0.756558 S\n0.628097 0.062805 0.244721 S\n0.616515 0.161177 0.260819 S\n0.628572 0.262709 0.243442 S\n0.628473 0.362906 0.245794 S\n0.631115 0.462633 0.246578 S\n0.631544 0.562617 0.246590 S\n0.734582 0.025259 0.125917 S\n0.631913 0.662570 0.246765 S\n0.762182 0.125144 0.124873 S\n0.765126 0.999235 0.765899 S\n0.632241 0.762534 0.246907 S\n0.735560 0.224988 0.127428 S\n0.759585 0.100492 0.757571 S\n0.631442 0.862518 0.247337 S\n0.755220 0.324714 0.124473 S\n0.764219 0.199264 0.765808 S\n0.620493 0.961358 0.259632 S\n0.753088 0.424114 0.127813 S\n0.758161 0.300408 0.757057 S\n0.752953 0.524046 0.127994 S\n0.758671 0.400179 0.757624 S\n0.752938 0.623995 0.128271 S\n0.758743 0.500116 0.757990 S\n0.752845 0.723975 0.128434 S\n0.758668 0.600040 0.758370 S\n0.868884 0.064601 0.619942 S\n0.752532 0.824073 0.128010 S\n0.758680 0.699967 0.758768 S\n0.873653 0.161769 0.623849 S\n0.755735 0.924192 0.129416 S\n0.759148 0.799883 0.758984 S\n0.874485 0.263441 0.624532 S\n0.757817 0.900208 0.758064 S\n0.872448 0.361555 0.631090 S\n0.872490 0.461448 0.632299 S\n0.872452 0.561460 0.632098 S\n0.872457 0.661447 0.631985 S\n0.872475 0.761491 0.631578 S\n0.872035 0.861475 0.631173 S\n0.873299 0.962043 0.623435 S\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Th",
"Mo",
"S"
],
"chemical_system": "Mo-S-Th",
"density": 6.108939516536903,
"density_atomic": 0.05349584754594303,
"volume": 2766.569870173482,
"volume_molar": 11.257211608486239,
"formula_full": "Th8 Mo60 S80",
"formula_reduced": "Th2(Mo3S4)5",
"formula_anonymous": "A2B15C20",
"energy": -1210.5540236,
"energy_per_atom": -8.179419078378379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1170.3140236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.088197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.555000Z",
"spacegroup": 2
},
{
"id": "mp-685353",
"created_at": "2022-09-04T14:39:29.806198Z",
"structure_string": "Bi60 P4 O100\n1.0\n15.516008 -7.313125 0.000000\n15.516008 7.313125 0.000000\n12.069130 0.000000 12.188701\nBi P O\n60 4 100\ndirect\n0.272929 0.117643 0.420866 Bi\n0.200097 0.022784 0.722438 Bi\n0.516030 0.173403 0.321066 Bi\n0.412651 0.112507 0.607189 Bi\n0.207290 0.076577 0.907839 Bi\n0.696196 0.200989 0.353419 Bi\n0.505123 0.013090 0.812550 Bi\n0.472736 0.318285 0.618453 Bi\n0.976533 0.112306 0.317600 Bi\n0.750776 0.094799 0.599769 Bi\n0.409742 0.207993 0.915425 Bi\n0.717655 0.017460 0.870785 Bi\n0.719244 0.373658 0.518489 Bi\n0.994163 0.154684 0.503797 Bi\n0.612587 0.308837 0.816821 Bi\n0.420866 0.272929 0.117643 Bi\n0.921914 0.098764 0.790434 Bi\n0.897647 0.393484 0.556327 Bi\n0.722438 0.200097 0.022784 Bi\n0.679169 0.514822 0.815660 Bi\n0.173403 0.321066 0.516030 Bi\n0.969594 0.279403 0.801938 Bi\n0.607189 0.412651 0.112507 Bi\n0.907839 0.207290 0.076577 Bi\n0.917361 0.569122 0.718061 Bi\n0.200989 0.353419 0.696196 Bi\n0.812550 0.505123 0.013090 Bi\n0.618453 0.472736 0.318285 Bi\n0.112306 0.317600 0.976533 Bi\n0.094799 0.599769 0.750776 Bi\n0.915425 0.409742 0.207993 Bi\n0.870785 0.717655 0.017460 Bi\n0.373658 0.518489 0.719244 Bi\n0.154684 0.503797 0.994163 Bi\n0.816821 0.612587 0.308837 Bi\n0.117643 0.420866 0.272929 Bi\n0.098764 0.790434 0.921914 Bi\n0.393484 0.556327 0.897647 Bi\n0.022784 0.722438 0.200097 Bi\n0.815660 0.679169 0.514822 Bi\n0.321066 0.516030 0.173403 Bi\n0.279403 0.801938 0.969594 Bi\n0.112507 0.607189 0.412651 Bi\n0.076577 0.907839 0.207290 Bi\n0.569122 0.718061 0.917361 Bi\n0.353419 0.696196 0.200989 Bi\n0.013090 0.812550 0.505123 Bi\n0.318285 0.618453 0.472736 Bi\n0.317600 0.976533 0.112306 Bi\n0.599769 0.750776 0.094799 Bi\n0.207993 0.915425 0.409742 Bi\n0.017460 0.870785 0.717655 Bi\n0.518489 0.719244 0.373658 Bi\n0.503797 0.994163 0.154684 Bi\n0.308837 0.816821 0.612587 Bi\n0.790434 0.921914 0.098764 Bi\n0.556327 0.897647 0.393484 Bi\n0.514822 0.815660 0.679169 Bi\n0.801938 0.969594 0.279403 Bi\n0.718061 0.917361 0.569122 Bi\n0.200143 0.200143 0.200143 P\n0.400179 0.400179 0.400179 P\n0.599984 0.599984 0.599984 P\n0.799544 0.799544 0.799544 P\n0.074535 0.074535 0.074535 O\n0.164840 0.164840 0.164840 O\n0.037070 0.039758 0.443482 O\n0.443482 0.037070 0.039758 O\n0.268398 0.094609 0.271838 O\n0.281174 0.281174 0.281174 O\n0.445516 0.070472 0.330463 O\n0.273913 0.160185 0.517940 O\n0.650399 0.030971 0.275231 O\n0.838138 0.108005 0.108315 O\n0.108005 0.108315 0.838138 O\n0.365151 0.365151 0.365151 O\n0.243845 0.243892 0.634303 O\n0.634303 0.243845 0.243892 O\n0.671607 0.057659 0.427646 O\n0.470462 0.295103 0.470163 O\n0.867525 0.129994 0.248353 O\n0.382208 0.126396 0.739437 O\n0.637342 0.041900 0.638524 O\n0.323132 0.074194 0.951630 O\n0.828533 0.074551 0.452836 O\n0.480364 0.480364 0.480364 O\n0.645321 0.268924 0.530627 O\n0.521585 0.143911 0.782961 O\n0.471714 0.358208 0.717715 O\n0.852712 0.229451 0.475880 O\n0.094609 0.271838 0.268398 O\n0.271838 0.268398 0.094609 O\n0.928401 0.042658 0.672800 O\n0.545202 0.181242 0.921846 O\n0.564932 0.564932 0.564932 O\n0.439382 0.437961 0.842036 O\n0.842036 0.439382 0.437961 O\n0.755730 0.116468 0.874004 O\n0.875842 0.250381 0.626971 O\n0.670479 0.494580 0.669746 O\n0.070472 0.330463 0.445516 O\n0.580208 0.320403 0.949907 O\n0.850145 0.224418 0.850447 O\n0.517940 0.273913 0.160185 O\n0.030971 0.275231 0.650399 O\n0.680791 0.680791 0.680791 O\n0.849777 0.470525 0.729793 O\n0.721570 0.345357 0.984466 O\n0.671524 0.556629 0.919817 O\n0.057659 0.427646 0.671607 O\n0.295103 0.470163 0.470462 O\n0.470163 0.470462 0.295103 O\n0.129994 0.248353 0.867525 O\n0.739437 0.382208 0.126396 O\n0.764779 0.764779 0.764779 O\n0.638524 0.637342 0.041900 O\n0.041900 0.638524 0.637342 O\n0.951630 0.323132 0.074194 O\n0.074551 0.452836 0.828533 O\n0.871488 0.694655 0.868626 O\n0.268924 0.530627 0.645321 O\n0.782961 0.521585 0.143911 O\n0.039758 0.443482 0.037070 O\n0.717715 0.471714 0.358208 O\n0.229451 0.475880 0.852712 O\n0.878196 0.878196 0.878196 O\n0.042658 0.672800 0.928401 O\n0.921846 0.545202 0.181242 O\n0.874004 0.755730 0.116468 O\n0.250381 0.626971 0.875842 O\n0.494580 0.669746 0.670479 O\n0.669746 0.670479 0.494580 O\n0.330463 0.445516 0.070472 O\n0.949907 0.580208 0.320403 O\n0.945981 0.945981 0.945981 O\n0.850447 0.850145 0.224418 O\n0.224418 0.850447 0.850145 O\n0.160185 0.517940 0.273913 O\n0.275231 0.650399 0.030971 O\n0.108315 0.838138 0.108005 O\n0.470525 0.729793 0.849777 O\n0.984466 0.721570 0.345357 O\n0.243892 0.634303 0.243845 O\n0.919817 0.671524 0.556629 O\n0.427646 0.671607 0.057659 O\n0.248353 0.867525 0.129994 O\n0.126396 0.739437 0.382208 O\n0.074194 0.951630 0.323132 O\n0.452836 0.828533 0.074551 O\n0.694655 0.868626 0.871488 O\n0.868626 0.871488 0.694655 O\n0.530627 0.645321 0.268924 O\n0.143911 0.782961 0.521585 O\n0.358208 0.717715 0.471714 O\n0.475880 0.852712 0.229451 O\n0.672800 0.928401 0.042658 O\n0.181242 0.921846 0.545202 O\n0.437961 0.842036 0.439382 O\n0.116468 0.874004 0.755730 O\n0.626971 0.875842 0.250381 O\n0.320403 0.949907 0.580208 O\n0.729793 0.849777 0.470525 O\n0.345357 0.984466 0.721570 O\n0.556629 0.919817 0.671524 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 8.562078142737068,
"density_atomic": 0.05928890606826851,
"volume": 2766.116140027299,
"volume_molar": 10.15728094740992,
"formula_full": "Bi60 P4 O100",
"formula_reduced": "Bi15PO25",
"formula_anonymous": "AB15C25",
"energy": -1036.94975475,
"energy_per_atom": -6.3228643582317074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.24975475,
"band_gap": 2.092199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.451000Z",
"spacegroup": 146
},
{
"id": "mp-581457",
"created_at": "2022-09-04T14:48:16.967506Z",
"structure_string": "Rb30 Hg32\n1.0\n-8.606566 8.606566 9.332750\n8.606566 -8.606566 9.332750\n8.606566 8.606566 -9.332750\nRb Hg\n30 32\ndirect\n0.512769 0.518402 0.456681 Rb\n0.204020 0.977232 0.265855 Rb\n0.806089 0.762769 0.494367 Rb\n0.688166 0.454020 0.726788 Rb\n0.506731 0.711692 0.746262 Rb\n0.784569 0.489530 0.246262 Rb\n0.288308 0.034569 0.795039 Rb\n0.243821 0.243821 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.510470 0.756731 0.295039 Rb\n0.545980 0.272768 0.234145 Rb\n0.756179 0.756179 0.000000 Rb\n0.237231 0.731598 0.043319 Rb\n0.061721 0.056089 0.543319 Rb\n0.688279 0.193911 0.956681 Rb\n0.243269 0.538308 0.753738 Rb\n0.993821 0.493821 0.500000 Rb\n0.965431 0.760470 0.253738 Rb\n0.022768 0.288623 0.226788 Rb\n0.943911 0.487231 0.005633 Rb\n0.711377 0.938166 0.734145 Rb\n0.506179 0.006179 0.500000 Rb\n0.461692 0.215431 0.704961 Rb\n0.750000 0.250000 0.500000 Rb\n0.481598 0.938279 0.994367 Rb\n0.268402 0.311721 0.505633 Rb\n0.727232 0.961377 0.273212 Rb\n0.239530 0.493269 0.204961 Rb\n0.038623 0.311834 0.765855 Rb\n0.061834 0.795980 0.773212 Rb\n0.793494 0.540150 0.568070 Hg\n0.262060 0.752501 0.674547 Hg\n0.487940 0.497499 0.825452 Hg\n0.959169 0.217131 0.931525 Hg\n0.672046 0.662487 0.174547 Hg\n0.956506 0.709850 0.931930 Hg\n0.290150 0.222079 0.246656 Hg\n0.459850 0.027921 0.253344 Hg\n0.777921 0.024577 0.068070 Hg\n0.077008 0.762866 0.512790 Hg\n0.782869 0.714395 0.742038 Hg\n0.285605 0.027644 0.068475 Hg\n0.237134 0.749924 0.314141 Hg\n0.499924 0.685783 0.012790 Hg\n0.972079 0.225423 0.431930 Hg\n0.412487 0.737940 0.490441 Hg\n0.512866 0.500076 0.185859 Hg\n0.435783 0.922992 0.685859 Hg\n0.077954 0.587513 0.325452 Hg\n0.972356 0.040831 0.257962 Hg\n0.250076 0.564217 0.487210 Hg\n0.967131 0.535605 0.757962 Hg\n0.337513 0.512060 0.009559 Hg\n0.314217 0.327008 0.814141 Hg\n0.774577 0.206506 0.746656 Hg\n0.502501 0.327954 0.990441 Hg\n0.464395 0.222356 0.431525 Hg\n0.777644 0.209169 0.242038 Hg\n0.247499 0.922046 0.509559 Hg\n0.672992 0.487134 0.987210 Hg\n0.975423 0.043494 0.753344 Hg\n0.790831 0.032869 0.568475 Hg\n",
"nsites": 62,
"nelements": 2,
"elements": [
"Rb",
"Hg"
],
"chemical_system": "Hg-Rb",
"density": 5.394322517309715,
"density_atomic": 0.022421375846955444,
"volume": 2765.2183533785624,
"volume_molar": 26.858926058356655,
"formula_full": "Rb30 Hg32",
"formula_reduced": "Rb15Hg16",
"formula_anonymous": "A15B16",
"energy": -53.01478373,
"energy_per_atom": -0.8550771569354838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.01478373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.236266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:56.550000Z",
"spacegroup": 88
},
{
"id": "mp-568335",
"created_at": "2022-09-04T14:48:23.924598Z",
"structure_string": "Cs6 Hg81\n1.0\n-8.841352 8.841352 8.841352\n8.841352 -8.841352 8.841352\n8.841352 8.841352 -8.841352\nCs Hg\n6 81\ndirect\n0.304143 0.804143 0.500000 Cs\n0.500000 0.304143 0.804143 Cs\n0.195857 0.500000 0.695857 Cs\n0.804143 0.500000 0.304143 Cs\n0.695857 0.195857 0.500000 Cs\n0.500000 0.695857 0.195857 Cs\n0.587778 0.905783 0.493560 Hg\n0.725382 0.734220 0.459602 Hg\n0.493560 0.587778 0.905783 Hg\n0.265780 0.991162 0.725382 Hg\n0.412222 0.905783 0.318005 Hg\n0.167197 0.894887 0.062084 Hg\n0.105113 0.272310 0.167197 Hg\n0.274618 0.265780 0.540398 Hg\n0.384940 0.100235 0.284705 Hg\n0.274618 0.734220 0.008838 Hg\n0.105113 0.937916 0.832803 Hg\n0.175829 0.495583 0.967324 Hg\n0.680246 0.471741 0.504417 Hg\n0.824171 0.791495 0.319754 Hg\n0.175829 0.208505 0.680246 Hg\n0.032676 0.824171 0.504417 Hg\n0.000000 0.649557 0.000000 Hg\n0.318005 0.412222 0.905783 Hg\n0.284705 0.384940 0.100235 Hg\n0.319754 0.528259 0.495583 Hg\n0.506440 0.412222 0.094217 Hg\n0.991162 0.725382 0.265780 Hg\n0.967324 0.175829 0.495583 Hg\n0.350443 0.000000 0.000000 Hg\n0.905783 0.493560 0.587778 Hg\n0.540398 0.274618 0.265780 Hg\n0.680246 0.175829 0.208505 Hg\n0.649557 0.000000 0.000000 Hg\n0.459602 0.725382 0.734220 Hg\n0.208505 0.032676 0.528259 Hg\n0.734220 0.008838 0.274618 Hg\n0.815531 0.100235 0.715295 Hg\n0.471741 0.791495 0.967324 Hg\n0.649557 0.649557 0.649557 Hg\n0.100235 0.284705 0.384940 Hg\n0.000000 0.000000 0.350443 Hg\n0.937916 0.832803 0.105113 Hg\n0.587778 0.094217 0.681995 Hg\n0.094217 0.506440 0.412222 Hg\n0.319754 0.824171 0.791495 Hg\n0.008838 0.274618 0.734220 Hg\n0.062084 0.167197 0.894887 Hg\n0.791495 0.967324 0.471741 Hg\n0.094217 0.681995 0.587778 Hg\n0.734220 0.459602 0.725382 Hg\n0.894887 0.062084 0.167197 Hg\n0.032676 0.528259 0.208505 Hg\n0.967324 0.471741 0.791495 Hg\n0.832803 0.894887 0.727690 Hg\n0.727690 0.832803 0.894887 Hg\n0.495583 0.319754 0.528259 Hg\n0.350443 0.350443 0.350443 Hg\n0.184469 0.899765 0.284705 Hg\n0.899765 0.715295 0.615060 Hg\n0.100235 0.715295 0.815531 Hg\n0.000000 0.000000 0.649557 Hg\n0.715295 0.615060 0.899765 Hg\n0.832803 0.105113 0.937916 Hg\n0.894887 0.727690 0.832803 Hg\n0.471741 0.504417 0.680246 Hg\n0.504417 0.032676 0.824171 Hg\n0.412222 0.094217 0.506440 Hg\n0.528259 0.495583 0.319754 Hg\n0.725382 0.265780 0.991162 Hg\n0.791495 0.319754 0.824171 Hg\n0.824171 0.504417 0.032676 Hg\n0.000000 0.350443 0.000000 Hg\n0.615060 0.899765 0.715295 Hg\n0.284705 0.184469 0.899765 Hg\n0.681995 0.587778 0.094217 Hg\n0.504417 0.680246 0.471741 Hg\n0.528259 0.208505 0.032676 Hg\n0.495583 0.967324 0.175829 Hg\n0.000000 0.000000 0.000000 Hg\n0.272310 0.167197 0.105113 Hg\n0.905783 0.318005 0.412222 Hg\n0.208505 0.680246 0.175829 Hg\n0.265780 0.540398 0.274618 Hg\n0.899765 0.284705 0.184469 Hg\n0.715295 0.815531 0.100235 Hg\n0.167197 0.105113 0.272310 Hg\n",
"nsites": 87,
"nelements": 2,
"elements": [
"Cs",
"Hg"
],
"chemical_system": "Cs-Hg",
"density": 10.238486025653664,
"density_atomic": 0.03147046912821459,
"volume": 2764.496444128342,
"volume_molar": 19.135846801218793,
"formula_full": "Cs6 Hg81",
"formula_reduced": "Cs2Hg27",
"formula_anonymous": "A2B27",
"energy": -38.04247484,
"energy_per_atom": -0.4372698257471264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.04247484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7164073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:57.075000Z",
"spacegroup": 204
},
{
"id": "mp-727834",
"created_at": "2022-09-04T14:40:21.446558Z",
"structure_string": "Sr8 Cd8 I32 O64\n1.0\n8.622421 0.000000 0.000000\n0.000000 15.412165 0.000000\n0.000000 0.000000 20.784638\nSr Cd I O\n8 8 32 64\ndirect\n0.265837 0.519559 0.949703 Sr\n0.765837 0.980441 0.550297 Sr\n0.734163 0.480441 0.449703 Sr\n0.234163 0.019559 0.050297 Sr\n0.734163 0.480441 0.050297 Sr\n0.234163 0.019559 0.449703 Sr\n0.265837 0.519559 0.550297 Sr\n0.765837 0.980441 0.949703 Sr\n0.652214 0.784155 0.250000 Cd\n0.152214 0.715845 0.250000 Cd\n0.347786 0.215845 0.750000 Cd\n0.847786 0.284155 0.750000 Cd\n0.343823 0.282513 0.250000 Cd\n0.843823 0.217487 0.250000 Cd\n0.656177 0.717487 0.750000 Cd\n0.156177 0.782513 0.750000 Cd\n0.561272 0.080816 0.250000 I\n0.061272 0.419184 0.250000 I\n0.438728 0.919184 0.750000 I\n0.938728 0.580816 0.750000 I\n0.860555 0.644957 0.250000 I\n0.360555 0.855043 0.250000 I\n0.139445 0.355043 0.750000 I\n0.639445 0.144957 0.750000 I\n0.489766 0.652269 0.089802 I\n0.989766 0.847731 0.410198 I\n0.510234 0.347731 0.589802 I\n0.010234 0.152269 0.910198 I\n0.510234 0.347731 0.910198 I\n0.010234 0.152269 0.589802 I\n0.489766 0.652269 0.410198 I\n0.989766 0.847731 0.089802 I\n0.422556 0.577091 0.250000 I\n0.922556 0.922909 0.250000 I\n0.577444 0.422909 0.750000 I\n0.077444 0.077091 0.750000 I\n0.495153 0.166922 0.100705 I\n0.995153 0.333078 0.399295 I\n0.504847 0.833078 0.600705 I\n0.004847 0.666922 0.899295 I\n0.504847 0.833078 0.899295 I\n0.004847 0.666922 0.600705 I\n0.495153 0.166922 0.399295 I\n0.995153 0.333078 0.100705 I\n0.132784 0.141303 0.250000 I\n0.632784 0.358697 0.250000 I\n0.867216 0.858697 0.750000 I\n0.367216 0.641303 0.750000 I\n0.195524 0.368063 0.315582 O\n0.695524 0.131937 0.184418 O\n0.804476 0.631937 0.815582 O\n0.304476 0.868063 0.684418 O\n0.804476 0.631937 0.684418 O\n0.304476 0.868063 0.815582 O\n0.195524 0.368063 0.184418 O\n0.695524 0.131937 0.315582 O\n0.492598 0.956399 0.493618 O\n0.992598 0.543601 0.006382 O\n0.507402 0.043601 0.993618 O\n0.007402 0.456399 0.506382 O\n0.507402 0.043601 0.506382 O\n0.007402 0.456399 0.993618 O\n0.492598 0.956399 0.006382 O\n0.992598 0.543601 0.493618 O\n0.028058 0.091172 0.513706 O\n0.528058 0.408828 0.986294 O\n0.971942 0.908828 0.013706 O\n0.471942 0.591172 0.486294 O\n0.971942 0.908828 0.486294 O\n0.471942 0.591172 0.013706 O\n0.028058 0.091172 0.986294 O\n0.528058 0.408828 0.513706 O\n0.788115 0.875546 0.184765 O\n0.288115 0.624454 0.315235 O\n0.211885 0.124454 0.684765 O\n0.711885 0.375546 0.815235 O\n0.211885 0.124454 0.815235 O\n0.711885 0.375546 0.684765 O\n0.788115 0.875546 0.315235 O\n0.288115 0.624454 0.184765 O\n0.059745 0.943705 0.136220 O\n0.559745 0.556295 0.363780 O\n0.940255 0.056295 0.636220 O\n0.440255 0.443705 0.863780 O\n0.940255 0.056295 0.863780 O\n0.440255 0.443705 0.636220 O\n0.059745 0.943705 0.363780 O\n0.559745 0.556295 0.136220 O\n0.824036 0.204222 0.578841 O\n0.324036 0.295778 0.921159 O\n0.175964 0.795778 0.078841 O\n0.675964 0.704222 0.421159 O\n0.175964 0.795778 0.421159 O\n0.675964 0.704222 0.078841 O\n0.824036 0.204222 0.921159 O\n0.324036 0.295778 0.578841 O\n0.303051 0.185730 0.061450 O\n0.803051 0.314270 0.438550 O\n0.696949 0.814270 0.561450 O\n0.196949 0.685730 0.938550 O\n0.696949 0.814270 0.938550 O\n0.196949 0.685730 0.561450 O\n0.303051 0.185730 0.438550 O\n0.803051 0.314270 0.061450 O\n0.928321 0.436494 0.357561 O\n0.428321 0.063506 0.142439 O\n0.071679 0.563506 0.857561 O\n0.571679 0.936494 0.642439 O\n0.071679 0.563506 0.642439 O\n0.571679 0.936494 0.857561 O\n0.928321 0.436494 0.142439 O\n0.428321 0.063506 0.357561 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Sr",
"Cd",
"I",
"O"
],
"chemical_system": "Cd-I-O-Sr",
"density": 4.0190655226006085,
"density_atomic": 0.04054923674296741,
"volume": 2762.0741842797947,
"volume_molar": 14.851428149370628,
"formula_full": "Sr8 Cd8 I32 O64",
"formula_reduced": "SrCd(IO2)4",
"formula_anonymous": "ABC4D8",
"energy": -466.83101788,
"energy_per_atom": -4.168134088214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.5270178800001,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.2585336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.360000Z",
"spacegroup": 62
},
{
"id": "mp-643670",
"created_at": "2022-09-04T14:39:59.841517Z",
"structure_string": "Mn16 In8 C72 O72\n1.0\n-6.923065 6.923065 14.392782\n6.923065 -6.923065 14.392782\n6.923065 6.923065 -14.392782\nMn In C O\n16 8 72 72\ndirect\n0.330045 0.293203 0.679447 Mn\n0.793203 0.613756 0.963159 Mn\n0.669955 0.706797 0.320553 Mn\n0.278651 0.028651 0.250000 Mn\n0.471349 0.221349 0.250000 Mn\n0.164554 0.914554 0.250000 Mn\n0.721349 0.971349 0.750000 Mn\n0.585446 0.335446 0.250000 Mn\n0.528651 0.778651 0.750000 Mn\n0.835446 0.085446 0.750000 Mn\n0.886244 0.349403 0.179447 Mn\n0.206797 0.386244 0.036841 Mn\n0.414554 0.664554 0.750000 Mn\n0.849403 0.169955 0.463159 Mn\n0.113756 0.650597 0.820553 Mn\n0.150597 0.830045 0.536841 Mn\n0.835764 0.166496 0.945483 In\n0.390281 0.335764 0.169268 In\n0.333504 0.778987 0.669268 In\n0.278987 0.109719 0.445483 In\n0.666496 0.221013 0.330732 In\n0.721013 0.890281 0.554517 In\n0.609719 0.664236 0.830732 In\n0.164236 0.833504 0.054517 In\n0.340967 0.220467 0.202513 C\n0.023626 0.860487 0.438467 C\n0.396831 0.969469 0.315226 C\n0.712761 0.478539 0.838240 C\n0.077980 0.414841 0.938467 C\n0.287239 0.521461 0.161760 C\n0.482047 0.861547 0.702513 C\n0.091103 0.691687 0.431675 C\n0.638453 0.840967 0.620500 C\n0.530531 0.345756 0.427361 C\n0.906420 0.219178 0.871562 C\n0.191687 0.260012 0.600584 C\n0.361547 0.159033 0.379500 C\n0.746335 0.311075 0.092688 C\n0.534859 0.406420 0.187243 C\n0.846352 0.753665 0.064740 C\n0.021461 0.359700 0.234221 C\n0.153648 0.246335 0.935260 C\n0.195591 0.433452 0.162058 C\n0.908897 0.308313 0.568325 C\n0.771394 0.033533 0.337942 C\n0.603169 0.030531 0.684774 C\n0.659033 0.779533 0.797487 C\n0.374521 0.212761 0.734221 C\n0.933452 0.271394 0.237860 C\n0.140300 0.874521 0.661760 C\n0.533533 0.695591 0.262140 C\n0.469469 0.654244 0.572639 C\n0.152384 0.965141 0.371562 C\n0.066548 0.728606 0.762140 C\n0.625479 0.787239 0.265779 C\n0.960103 0.039711 0.834036 C\n0.418395 0.103169 0.072639 C\n0.922020 0.585159 0.061533 C\n0.718388 0.653648 0.407312 C\n0.239988 0.340572 0.931675 C\n0.360487 0.422020 0.836861 C\n0.228606 0.966467 0.662058 C\n0.808313 0.739988 0.399416 C\n0.294325 0.873933 0.334036 C\n0.373933 0.539897 0.579607 C\n0.279533 0.982047 0.120500 C\n0.039897 0.960289 0.165964 C\n0.465141 0.593580 0.812757 C\n0.720467 0.017953 0.879500 C\n0.845756 0.918395 0.815226 C\n0.085159 0.523626 0.663139 C\n0.760012 0.659428 0.068325 C\n0.914841 0.476374 0.336861 C\n0.466467 0.304409 0.737860 C\n0.811075 0.218388 0.564740 C\n0.705675 0.126067 0.665964 C\n0.626067 0.460103 0.420393 C\n0.460289 0.794325 0.920393 C\n0.639513 0.577980 0.163139 C\n0.581605 0.896831 0.927361 C\n0.188925 0.781612 0.435260 C\n0.840572 0.408897 0.100584 C\n0.859700 0.125479 0.338240 C\n0.847616 0.034859 0.628438 C\n0.804409 0.566548 0.837942 C\n0.253665 0.688925 0.907312 C\n0.093580 0.780822 0.128438 C\n0.978539 0.640300 0.765779 C\n0.281612 0.346352 0.592688 C\n0.280822 0.652384 0.687243 C\n0.539711 0.205675 0.079607 C\n0.517953 0.138453 0.297487 C\n0.159428 0.591103 0.899416 C\n0.976374 0.139513 0.561533 C\n0.719178 0.347616 0.312757 C\n0.154244 0.081605 0.184774 C\n0.457614 0.915030 0.673291 O\n0.433568 0.578640 0.460107 O\n0.566432 0.421360 0.539893 O\n0.415030 0.241739 0.457417 O\n0.622449 0.495421 0.064182 O\n0.804573 0.360641 0.351941 O\n0.381467 0.026539 0.960107 O\n0.284322 0.957614 0.042583 O\n0.715678 0.042386 0.957417 O\n0.004579 0.568761 0.127028 O\n0.814502 0.448008 0.054080 O\n0.596318 0.835830 0.229703 O\n0.747516 0.619689 0.460521 O\n0.260421 0.314502 0.866493 O\n0.040429 0.013550 0.886703 O\n0.195427 0.639359 0.648059 O\n0.252484 0.380311 0.539479 O\n0.893873 0.633384 0.729703 O\n0.139359 0.991300 0.443932 O\n0.473461 0.933568 0.354928 O\n0.187858 0.466188 0.240587 O\n0.335830 0.606127 0.239511 O\n0.921360 0.881467 0.854928 O\n0.725601 0.947270 0.259413 O\n0.033812 0.774399 0.721670 O\n0.119689 0.159168 0.872172 O\n0.526539 0.066432 0.645072 O\n0.664170 0.393873 0.760489 O\n0.866616 0.096318 0.260489 O\n0.258261 0.215678 0.173291 O\n0.542386 0.084970 0.326709 O\n0.941733 0.877551 0.372972 O\n0.860641 0.008700 0.556068 O\n0.346274 0.459571 0.473120 O\n0.213004 0.752484 0.372172 O\n0.659168 0.286996 0.039479 O\n0.893928 0.760421 0.445920 O\n0.377551 0.504579 0.935818 O\n0.653726 0.540429 0.526880 O\n0.051992 0.606072 0.366493 O\n0.741739 0.784322 0.826709 O\n0.786996 0.247516 0.627828 O\n0.931239 0.558267 0.435818 O\n0.047368 0.695427 0.056068 O\n0.966188 0.225601 0.278330 O\n0.552730 0.312142 0.778330 O\n0.812142 0.533812 0.759413 O\n0.373153 0.846274 0.386703 O\n0.618533 0.973461 0.039893 O\n0.133384 0.903682 0.739511 O\n0.403682 0.164170 0.770297 O\n0.995421 0.431239 0.872972 O\n0.078640 0.118533 0.145072 O\n0.491300 0.547368 0.851941 O\n0.274399 0.052730 0.740587 O\n0.340832 0.713004 0.960521 O\n0.106127 0.366616 0.270297 O\n0.486450 0.873153 0.026880 O\n0.739579 0.685498 0.133507 O\n0.058267 0.122449 0.627028 O\n0.626847 0.153726 0.613297 O\n0.508700 0.452632 0.148059 O\n0.952632 0.304573 0.943932 O\n0.959571 0.986450 0.113297 O\n0.513550 0.126847 0.973120 O\n0.948008 0.393928 0.633507 O\n0.584970 0.758261 0.542583 O\n0.185498 0.551992 0.945920 O\n0.447270 0.687858 0.221670 O\n0.880311 0.840832 0.127828 O\n0.068761 0.441733 0.564182 O\n0.106072 0.239579 0.554080 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Mn",
"In",
"C",
"O"
],
"chemical_system": "C-In-Mn-O",
"density": 2.2954091155336473,
"density_atomic": 0.06088463749801832,
"volume": 2759.316748916639,
"volume_molar": 9.891067775834273,
"formula_full": "Mn16 In8 C72 O72",
"formula_reduced": "Mn2In(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1311.28164116,
"energy_per_atom": -7.805247864047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1235.12964116,
"band_gap": 2.4416,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.953000Z",
"spacegroup": 88
}
]
}