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=10161",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10159",
"results": [
{
"id": "mp-1193917",
"created_at": "2022-09-04T14:42:48.582322Z",
"structure_string": "Sr4 Tb8 Se16\n1.0\n0.000000 -4.162655 0.000000\n-12.748506 0.000000 0.000000\n0.000000 0.000000 -15.024066\nSr Tb Se\n4 8 16\ndirect\n0.750000 0.739004 0.168280 Sr\n0.750000 0.239004 0.331720 Sr\n0.250000 0.260996 0.831720 Sr\n0.250000 0.760996 0.668280 Sr\n0.750000 0.058998 0.111022 Tb\n0.750000 0.558998 0.388978 Tb\n0.250000 0.941002 0.888978 Tb\n0.250000 0.441002 0.611022 Tb\n0.750000 0.087016 0.596051 Tb\n0.750000 0.587016 0.903949 Tb\n0.250000 0.912984 0.403950 Tb\n0.250000 0.412984 0.096050 Tb\n0.750000 0.298103 0.673180 Se\n0.750000 0.798103 0.826820 Se\n0.250000 0.701897 0.326820 Se\n0.250000 0.201897 0.173180 Se\n0.750000 0.371898 0.965845 Se\n0.750000 0.871898 0.534155 Se\n0.250000 0.628102 0.034155 Se\n0.250000 0.128102 0.465845 Se\n0.750000 0.466574 0.215198 Se\n0.750000 0.966574 0.284802 Se\n0.250000 0.533426 0.784802 Se\n0.250000 0.033426 0.715198 Se\n0.750000 0.092083 0.923215 Se\n0.750000 0.592083 0.576785 Se\n0.250000 0.907917 0.076785 Se\n0.250000 0.407917 0.423215 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Tb",
"Se"
],
"chemical_system": "Se-Sr-Tb",
"density": 6.009166947459493,
"density_atomic": 0.035118894609926746,
"volume": 797.2916092890205,
"volume_molar": 17.147865349662162,
"formula_full": "Sr4 Tb8 Se16",
"formula_reduced": "Sr(TbSe2)2",
"formula_anonymous": "AB2C4",
"energy": -161.83940293,
"energy_per_atom": -5.779978676071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.28740293,
"band_gap": 1.4432,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012134,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.171000Z",
"spacegroup": 62
},
{
"id": "mp-774753",
"created_at": "2022-09-04T14:45:54.736521Z",
"structure_string": "Li40 Ga8 O32\n1.0\n9.098802 0.000000 0.000000\n0.000000 9.110797 0.000000\n0.000000 0.000000 9.617968\nLi Ga O\n40 8 32\ndirect\n0.393228 0.167771 0.129005 Li\n0.893228 0.167771 0.370995 Li\n0.105711 0.117632 0.867599 Li\n0.605711 0.117632 0.632401 Li\n0.374510 0.151211 0.866825 Li\n0.874510 0.151211 0.633175 Li\n0.167919 0.117056 0.394004 Li\n0.667919 0.117056 0.105996 Li\n0.143911 0.096606 0.628704 Li\n0.643911 0.096606 0.871296 Li\n0.143911 0.403394 0.128704 Li\n0.643911 0.403394 0.371296 Li\n0.167919 0.382944 0.894004 Li\n0.667919 0.382944 0.605996 Li\n0.374510 0.348789 0.366825 Li\n0.874510 0.348789 0.133175 Li\n0.105711 0.382368 0.367599 Li\n0.605711 0.382368 0.132401 Li\n0.393228 0.332229 0.629005 Li\n0.893228 0.332229 0.870995 Li\n0.106772 0.667771 0.129005 Li\n0.606772 0.667771 0.370995 Li\n0.894289 0.617632 0.632401 Li\n0.394289 0.617632 0.867599 Li\n0.625490 0.651211 0.633175 Li\n0.125490 0.651211 0.866825 Li\n0.332081 0.617056 0.394004 Li\n0.832081 0.617056 0.105996 Li\n0.356089 0.596606 0.628704 Li\n0.856089 0.596606 0.871296 Li\n0.356089 0.903394 0.128704 Li\n0.856089 0.903394 0.371296 Li\n0.832081 0.882944 0.605996 Li\n0.332081 0.882944 0.894004 Li\n0.625490 0.848789 0.133175 Li\n0.125490 0.848789 0.366825 Li\n0.894289 0.882368 0.132401 Li\n0.394289 0.882368 0.367599 Li\n0.106772 0.832229 0.629005 Li\n0.606772 0.832229 0.870995 Li\n0.114246 0.121764 0.131027 Ga\n0.614246 0.121764 0.368973 Ga\n0.114246 0.378236 0.631027 Ga\n0.614246 0.378236 0.868973 Ga\n0.385754 0.621764 0.131027 Ga\n0.885754 0.621764 0.368973 Ga\n0.385754 0.878236 0.631027 Ga\n0.885754 0.878236 0.868973 Ga\n0.011243 0.008832 0.260159 O\n0.511243 0.008832 0.239841 O\n0.252423 0.037063 0.009380 O\n0.752423 0.037063 0.490620 O\n0.229424 0.249755 0.247048 O\n0.729424 0.249755 0.252952 O\n0.526283 0.241068 0.988358 O\n0.026283 0.241068 0.511642 O\n0.026283 0.258932 0.011642 O\n0.526283 0.258932 0.488358 O\n0.229424 0.250245 0.747048 O\n0.729424 0.250245 0.752952 O\n0.252423 0.462937 0.509380 O\n0.752423 0.462937 0.990620 O\n0.011243 0.491168 0.760159 O\n0.511243 0.491168 0.739841 O\n0.488757 0.508832 0.260159 O\n0.988757 0.508832 0.239841 O\n0.247577 0.537063 0.009380 O\n0.747577 0.537063 0.490620 O\n0.270576 0.749755 0.247048 O\n0.770576 0.749755 0.252952 O\n0.473717 0.741068 0.511642 O\n0.973717 0.741068 0.988358 O\n0.973717 0.758932 0.488358 O\n0.473717 0.758932 0.011642 O\n0.270576 0.750245 0.747048 O\n0.770576 0.750245 0.752952 O\n0.247577 0.962937 0.509380 O\n0.747577 0.962937 0.990620 O\n0.488757 0.991168 0.760159 O\n0.988757 0.991168 0.739841 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Ga",
"O"
],
"chemical_system": "Ga-Li-O",
"density": 2.8062300785370415,
"density_atomic": 0.10033814659847451,
"volume": 797.3039438344208,
"volume_molar": 6.0018457228425195,
"formula_full": "Li40 Ga8 O32",
"formula_reduced": "Li5GaO4",
"formula_anonymous": "AB4C5",
"energy": -435.28586004,
"energy_per_atom": -5.4410732505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.30186004,
"band_gap": 3.7251,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.475000Z",
"spacegroup": 61
},
{
"id": "mp-779022",
"created_at": "2022-09-04T14:44:28.584503Z",
"structure_string": "Li40 Co8 O32\n1.0\n5.083052 0.000000 0.000000\n0.000000 9.720757 0.000000\n0.000000 0.000000 16.136451\nLi Co O\n40 8 32\ndirect\n0.918868 0.940375 0.429696 Li\n0.581132 0.940375 0.929696 Li\n0.030322 0.956311 0.272842 Li\n0.469678 0.956311 0.772842 Li\n0.398862 0.804063 0.481438 Li\n0.101138 0.804063 0.981438 Li\n0.595368 0.814462 0.321280 Li\n0.904632 0.814462 0.821280 Li\n0.395236 0.808832 0.165816 Li\n0.104764 0.808832 0.665816 Li\n0.895236 0.691168 0.165816 Li\n0.604764 0.691168 0.665816 Li\n0.404632 0.685538 0.821280 Li\n0.095368 0.685538 0.321280 Li\n0.898862 0.695937 0.481438 Li\n0.601138 0.695937 0.981438 Li\n0.530322 0.543689 0.272842 Li\n0.969678 0.543689 0.772842 Li\n0.081132 0.559625 0.929696 Li\n0.418868 0.559625 0.429696 Li\n0.918868 0.440375 0.070304 Li\n0.581132 0.440375 0.570304 Li\n0.469678 0.456311 0.727158 Li\n0.030322 0.456311 0.227158 Li\n0.398862 0.304063 0.018562 Li\n0.101138 0.304063 0.518562 Li\n0.595368 0.314462 0.178720 Li\n0.904632 0.314462 0.678720 Li\n0.104764 0.308832 0.834184 Li\n0.395236 0.308832 0.334184 Li\n0.895236 0.191168 0.334184 Li\n0.604764 0.191168 0.834184 Li\n0.404632 0.185538 0.678720 Li\n0.095368 0.185538 0.178720 Li\n0.601138 0.195937 0.518562 Li\n0.898862 0.195937 0.018562 Li\n0.969678 0.043689 0.727158 Li\n0.530322 0.043689 0.227158 Li\n0.081132 0.059625 0.570304 Li\n0.418868 0.059625 0.070304 Li\n0.875296 0.952898 0.115941 Co\n0.624704 0.952898 0.615941 Co\n0.375296 0.547102 0.115941 Co\n0.124704 0.547102 0.615941 Co\n0.875296 0.452898 0.384059 Co\n0.624704 0.452898 0.884059 Co\n0.375296 0.047102 0.384059 Co\n0.124704 0.047102 0.884059 Co\n0.211931 0.977740 0.151656 O\n0.288069 0.977740 0.651656 O\n0.731893 0.853540 0.208593 O\n0.768107 0.853540 0.708593 O\n0.753198 0.865685 0.023639 O\n0.746802 0.865685 0.523639 O\n0.268615 0.861090 0.875103 O\n0.231385 0.861090 0.375103 O\n0.731385 0.638910 0.375103 O\n0.768615 0.638910 0.875103 O\n0.253198 0.634315 0.023639 O\n0.246802 0.634315 0.523639 O\n0.231893 0.646460 0.208593 O\n0.268107 0.646460 0.708593 O\n0.711931 0.522260 0.151656 O\n0.788069 0.522260 0.651656 O\n0.211931 0.477740 0.348344 O\n0.288069 0.477740 0.848344 O\n0.768107 0.353540 0.791407 O\n0.731893 0.353540 0.291407 O\n0.746802 0.365685 0.976361 O\n0.753198 0.365685 0.476361 O\n0.268615 0.361090 0.624897 O\n0.231385 0.361090 0.124897 O\n0.768615 0.138910 0.624897 O\n0.731385 0.138910 0.124897 O\n0.253198 0.134315 0.476361 O\n0.246802 0.134315 0.976361 O\n0.268107 0.146460 0.791407 O\n0.231893 0.146460 0.291407 O\n0.788069 0.022260 0.848344 O\n0.711931 0.022260 0.348344 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 2.6264023780354293,
"density_atomic": 0.10033612491626,
"volume": 797.3200087881366,
"volume_molar": 6.001966654608245,
"formula_full": "Li40 Co8 O32",
"formula_reduced": "Li5CoO4",
"formula_anonymous": "AB4C5",
"energy": -441.4026671900001,
"energy_per_atom": -5.517533339875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.31466719,
"band_gap": 1.5192,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9996019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.506000Z",
"spacegroup": 61
},
{
"id": "mp-1246246",
"created_at": "2022-09-04T14:40:14.524588Z",
"structure_string": "Ca20 Cu8 N16\n1.0\n8.013407 0.000000 0.000000\n0.000000 8.013407 0.000000\n0.000000 0.000000 12.416637\nCa Cu N\n20 8 16\ndirect\n0.750000 0.750000 0.362320 Ca\n0.750000 0.750000 0.862320 Ca\n0.250000 0.250000 0.637680 Ca\n0.250000 0.250000 0.137680 Ca\n0.132707 0.577911 0.410378 Ca\n0.367293 0.577911 0.910378 Ca\n0.132707 0.922089 0.910378 Ca\n0.367293 0.922089 0.410378 Ca\n0.577911 0.132707 0.910378 Ca\n0.922089 0.132707 0.410378 Ca\n0.577911 0.367293 0.410378 Ca\n0.922089 0.367293 0.910378 Ca\n0.867293 0.422089 0.589622 Ca\n0.632707 0.422089 0.089622 Ca\n0.867293 0.077911 0.089622 Ca\n0.632707 0.077911 0.589622 Ca\n0.422089 0.867293 0.089622 Ca\n0.077911 0.867293 0.589622 Ca\n0.422089 0.632707 0.589622 Ca\n0.077911 0.632707 0.089622 Ca\n0.092676 0.907324 0.250000 Cu\n0.407324 0.907324 0.750000 Cu\n0.092676 0.592676 0.750000 Cu\n0.407324 0.592676 0.250000 Cu\n0.907324 0.092676 0.750000 Cu\n0.592676 0.092676 0.250000 Cu\n0.907324 0.407324 0.250000 Cu\n0.592676 0.407324 0.750000 Cu\n0.636810 0.051678 0.395644 N\n0.863190 0.051678 0.895644 N\n0.636810 0.448322 0.895644 N\n0.863190 0.448322 0.395644 N\n0.051678 0.636810 0.895644 N\n0.448322 0.636810 0.395644 N\n0.051678 0.863190 0.395644 N\n0.448322 0.863190 0.895644 N\n0.363190 0.948322 0.604356 N\n0.136810 0.948322 0.104356 N\n0.363190 0.551678 0.104356 N\n0.136810 0.551678 0.604356 N\n0.948322 0.363190 0.104356 N\n0.551678 0.363190 0.604356 N\n0.948322 0.136810 0.604356 N\n0.551678 0.136810 0.104356 N\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"Cu",
"N"
],
"chemical_system": "Ca-Cu-N",
"density": 3.1948173602268772,
"density_atomic": 0.05518414137477252,
"volume": 797.3305174974533,
"volume_molar": 10.912810474121152,
"formula_full": "Ca20 Cu8 N16",
"formula_reduced": "Ca5(CuN2)2",
"formula_anonymous": "A2B4C5",
"energy": -241.24989119,
"energy_per_atom": -5.4829520725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.47389119,
"band_gap": 0.3138999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.788000Z",
"spacegroup": 130
},
{
"id": "mp-1096005",
"created_at": "2022-09-04T14:43:24.174576Z",
"structure_string": "Ti2 Mn1 Zn1\n1.0\n-4.992235 5.546555 7.198801\n4.992235 -5.546555 7.198801\n4.992235 5.546555 -7.198801\nTi Mn Zn\n2 1 1\ndirect\n0.744405 0.000000 0.744405 Ti\n0.255595 0.000000 0.255595 Ti\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"Zn"
],
"chemical_system": "Mn-Ti-Zn",
"density": 0.45001528466385476,
"density_atomic": 0.00501673876916643,
"volume": 797.3307329822619,
"volume_molar": 120.0409476573289,
"formula_full": "Ti2 Mn1 Zn1",
"formula_reduced": "Ti2MnZn",
"formula_anonymous": "ABC2",
"energy": -13.83033247,
"energy_per_atom": -3.4575831175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.83033247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0402512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.833000Z",
"spacegroup": 71
},
{
"id": "mp-1184038",
"created_at": "2022-09-04T14:42:29.668462Z",
"structure_string": "Cs6 I2\n1.0\n6.728161 -11.653516 0.000000\n6.728161 11.653516 0.000000\n0.000000 0.000000 5.084614\nCs I\n6 2\ndirect\n0.204457 0.408914 0.250000 Cs\n0.591086 0.795543 0.250000 Cs\n0.204457 0.795543 0.250000 Cs\n0.795543 0.591086 0.750000 Cs\n0.408914 0.204457 0.750000 Cs\n0.795543 0.204457 0.750000 Cs\n0.333333 0.666667 0.750000 I\n0.666667 0.333333 0.250000 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"I"
],
"chemical_system": "Cs-I",
"density": 2.1893254250890606,
"density_atomic": 0.010033412101836673,
"volume": 797.3359330606538,
"volume_molar": 60.02086527371494,
"formula_full": "Cs6 I2",
"formula_reduced": "Cs3I",
"formula_anonymous": "AB3",
"energy": -14.20686355,
"energy_per_atom": -1.77585794375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.44886355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0294697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.431000Z",
"spacegroup": 194
},
{
"id": "mp-561205",
"created_at": "2022-09-04T14:39:15.299231Z",
"structure_string": "Ag4 C16 O4 F36\n1.0\n6.987795 0.000000 0.000000\n0.356323 10.392495 0.000000\n0.123464 0.982319 10.979481\nAg C O F\n4 16 4 36\ndirect\n0.798515 0.908786 0.582961 Ag\n0.201485 0.091214 0.417039 Ag\n0.689032 0.029963 0.323608 Ag\n0.310968 0.970037 0.676392 Ag\n0.545576 0.357158 0.231396 C\n0.454424 0.642842 0.768604 C\n0.931496 0.166089 0.797672 C\n0.838600 0.272045 0.586351 C\n0.790692 0.702741 0.829865 C\n0.422370 0.244594 0.189343 C\n0.577630 0.755406 0.810657 C\n0.820935 0.707200 0.334125 C\n0.179065 0.292800 0.665875 C\n0.498239 0.796650 0.936802 C\n0.994213 0.800805 0.337437 C\n0.005787 0.199195 0.662563 C\n0.161400 0.727955 0.413649 C\n0.068504 0.833911 0.202328 C\n0.209308 0.297259 0.170135 C\n0.501761 0.203350 0.063198 C\n0.058091 0.086822 0.609720 O\n0.427420 0.139835 0.275319 O\n0.572580 0.860165 0.724681 O\n0.941909 0.913178 0.390280 O\n0.295966 0.813211 0.441579 F\n0.747545 0.364986 0.645142 F\n0.377822 0.125406 0.014055 F\n0.185363 0.379165 0.068779 F\n0.466921 0.694828 0.019026 F\n0.814637 0.620835 0.931221 F\n0.148799 0.360417 0.267365 F\n0.753085 0.117710 0.797298 F\n0.622178 0.874594 0.985945 F\n0.875543 0.586484 0.309292 F\n0.671255 0.134982 0.078653 F\n0.047293 0.074322 0.857111 F\n0.909568 0.802744 0.837455 F\n0.264017 0.674434 0.777629 F\n0.308004 0.244836 0.751516 F\n0.735983 0.325566 0.222371 F\n0.906665 0.326723 0.478712 F\n0.513438 0.471755 0.165244 F\n0.725931 0.697651 0.442838 F\n0.491037 0.625415 0.650054 F\n0.533079 0.305172 0.980974 F\n0.328745 0.865018 0.921347 F\n0.075967 0.729757 0.136920 F\n0.508963 0.374585 0.349946 F\n0.851201 0.639583 0.732635 F\n0.486562 0.528245 0.834756 F\n0.090432 0.197256 0.162545 F\n0.252455 0.635014 0.354858 F\n0.952707 0.925678 0.142889 F\n0.124457 0.413516 0.690708 F\n0.691996 0.755164 0.248484 F\n0.704034 0.186789 0.558421 F\n0.274069 0.302349 0.557162 F\n0.246915 0.882290 0.202702 F\n0.924033 0.270243 0.863080 F\n0.093335 0.673277 0.521288 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ag",
"C",
"O",
"F"
],
"chemical_system": "Ag-C-F-O",
"density": 2.8564705628286124,
"density_atomic": 0.0752505119655165,
"volume": 797.3367679876378,
"volume_molar": 8.00279041657503,
"formula_full": "Ag4 C16 O4 F36",
"formula_reduced": "AgC4OF9",
"formula_anonymous": "ABC4D9",
"energy": -346.09516762,
"energy_per_atom": -5.768252793666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.71516762,
"band_gap": 2.5123,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.192000Z",
"spacegroup": 2
},
{
"id": "mp-1179638",
"created_at": "2022-09-04T14:48:07.239677Z",
"structure_string": "Sb8 C16 O4\n1.0\n6.317765 0.000000 0.000000\n0.000000 7.821553 0.000000\n0.000000 0.000000 16.135683\nSb C O\n8 16 4\ndirect\n0.590718 0.321539 0.553100 Sb\n0.909282 0.678461 0.053100 Sb\n0.090718 0.178461 0.446900 Sb\n0.409282 0.821539 0.946900 Sb\n0.701634 0.136712 0.835880 Sb\n0.798366 0.863288 0.335880 Sb\n0.201634 0.363288 0.164120 Sb\n0.298366 0.636712 0.664120 Sb\n0.836091 0.500830 0.580811 C\n0.663909 0.499170 0.080811 C\n0.336091 0.999170 0.419189 C\n0.163909 0.000830 0.919189 C\n0.985660 0.574297 0.614858 C\n0.514340 0.425703 0.114858 C\n0.485660 0.925703 0.385142 C\n0.014340 0.074297 0.885142 C\n0.726061 0.142741 0.637461 C\n0.773939 0.857259 0.137461 C\n0.226061 0.357259 0.362539 C\n0.273939 0.642741 0.862539 C\n0.759735 0.092687 0.708944 C\n0.740265 0.907313 0.208944 C\n0.259735 0.407313 0.291056 C\n0.240265 0.592687 0.791056 C\n0.395490 0.400413 0.641806 O\n0.104510 0.599587 0.141806 O\n0.895490 0.099587 0.358194 O\n0.604510 0.900413 0.858194 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sb",
"C",
"O"
],
"chemical_system": "C-O-Sb",
"density": 2.5621127302697144,
"density_atomic": 0.0351167420996564,
"volume": 797.3404799494189,
"volume_molar": 17.14891644250485,
"formula_full": "Sb8 C16 O4",
"formula_reduced": "Sb2C4O",
"formula_anonymous": "AB2C4",
"energy": -181.17075763,
"energy_per_atom": -6.470384201071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.42275763,
"band_gap": 2.2912,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.642000Z",
"spacegroup": 19
},
{
"id": "mp-720829",
"created_at": "2022-09-04T14:47:00.912129Z",
"structure_string": "V4 H32 C8 N8 O24 F4\n1.0\n9.583824 0.000000 0.000000\n0.000000 7.298523 0.000000\n0.000000 1.002212 11.399539\nV H C N O F\n4 32 8 8 24 4\ndirect\n0.531782 0.152917 0.263370 V\n0.031782 0.347083 0.736630 V\n0.468218 0.847083 0.736630 V\n0.968218 0.652917 0.263370 V\n0.960790 0.137810 0.165222 H\n0.460790 0.362190 0.834778 H\n0.039210 0.862190 0.834778 H\n0.539210 0.637810 0.165222 H\n0.804191 0.247384 0.135991 H\n0.304191 0.252616 0.864009 H\n0.195809 0.752616 0.864009 H\n0.695809 0.747384 0.135991 H\n0.957509 0.344437 0.091407 H\n0.457509 0.155563 0.908593 H\n0.042491 0.655563 0.908593 H\n0.542491 0.844437 0.091407 H\n0.895718 0.158231 0.027996 H\n0.395718 0.341769 0.972004 H\n0.104282 0.841769 0.972004 H\n0.604282 0.658231 0.027996 H\n0.879907 0.242158 0.386641 H\n0.379907 0.257842 0.613359 H\n0.120093 0.757842 0.613359 H\n0.620093 0.742158 0.386641 H\n0.739496 0.150730 0.454854 H\n0.239496 0.349270 0.545146 H\n0.260504 0.849270 0.545146 H\n0.760504 0.650730 0.454854 H\n0.869142 0.008132 0.417817 H\n0.369142 0.491868 0.582183 H\n0.130858 0.991868 0.582183 H\n0.630858 0.508132 0.417817 H\n0.894207 0.150057 0.525782 H\n0.394207 0.349943 0.474218 H\n0.105793 0.849943 0.474218 H\n0.605793 0.650057 0.525782 H\n0.774275 0.450183 0.844393 C\n0.274275 0.049817 0.155607 C\n0.225725 0.549817 0.155607 C\n0.725725 0.950183 0.844393 C\n0.730577 0.376239 0.726526 C\n0.230577 0.123761 0.273474 C\n0.269423 0.623761 0.273474 C\n0.769423 0.876239 0.726526 C\n0.904377 0.221596 0.104834 N\n0.404377 0.278404 0.895166 N\n0.095623 0.778404 0.895166 N\n0.595623 0.721596 0.104834 N\n0.846050 0.135457 0.446584 N\n0.346050 0.364543 0.553416 N\n0.153950 0.864543 0.553416 N\n0.653950 0.635457 0.446584 N\n0.617219 0.294680 0.167538 O\n0.117219 0.205320 0.832462 O\n0.382781 0.705320 0.832462 O\n0.882781 0.794680 0.167538 O\n0.873588 0.463953 0.292190 O\n0.373588 0.036047 0.707810 O\n0.126412 0.536047 0.707810 O\n0.626412 0.963953 0.292190 O\n0.909167 0.448520 0.859819 O\n0.409167 0.051480 0.140181 O\n0.090833 0.551480 0.140181 O\n0.590833 0.948520 0.859819 O\n0.837391 0.327558 0.665902 O\n0.337391 0.172442 0.334098 O\n0.162609 0.672442 0.334098 O\n0.662609 0.827558 0.665902 O\n0.813069 0.005171 0.912896 O\n0.313069 0.494829 0.087104 O\n0.186931 0.994829 0.087104 O\n0.686931 0.505171 0.912896 O\n0.607041 0.368702 0.696419 O\n0.107041 0.131298 0.303581 O\n0.392959 0.631298 0.303581 O\n0.892959 0.868702 0.696419 O\n0.574222 0.270772 0.403193 F\n0.074222 0.229228 0.596807 F\n0.425778 0.729228 0.596807 F\n0.925778 0.770772 0.403193 F\n",
"nsites": 80,
"nelements": 6,
"elements": [
"V",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-V",
"density": 1.8828813660457646,
"density_atomic": 0.10032955539377021,
"volume": 797.3722168509427,
"volume_molar": 6.002359659987025,
"formula_full": "V4 H32 C8 N8 O24 F4",
"formula_reduced": "VH8C2N2O6F",
"formula_anonymous": "ABC2D2E6F8",
"energy": -515.75225882,
"energy_per_atom": -6.44690323525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.72825882,
"band_gap": 3.1362,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.460000Z",
"spacegroup": 14
},
{
"id": "mp-1211786",
"created_at": "2022-09-04T14:42:20.938061Z",
"structure_string": "Li24 Eu4 B12 O36\n1.0\n16.610091 0.000000 0.000000\n0.000000 6.781391 0.000000\n0.000000 1.949764 7.079158\nLi Eu B O\n24 4 12 36\ndirect\n0.964545 0.947085 0.193968 Li\n0.035455 0.052915 0.806032 Li\n0.464545 0.552915 0.806032 Li\n0.535455 0.447085 0.193968 Li\n0.554603 0.911664 0.638934 Li\n0.445397 0.088336 0.361066 Li\n0.054603 0.588336 0.361066 Li\n0.945397 0.411664 0.638934 Li\n0.469035 0.832066 0.043161 Li\n0.530965 0.167934 0.956839 Li\n0.969035 0.667934 0.956839 Li\n0.030965 0.332066 0.043161 Li\n0.706087 0.867288 0.788858 Li\n0.293913 0.132712 0.211142 Li\n0.206087 0.632712 0.211142 Li\n0.793913 0.367288 0.788858 Li\n0.796286 0.954694 0.062834 Li\n0.203714 0.045306 0.937166 Li\n0.296286 0.545306 0.937166 Li\n0.703714 0.454694 0.062834 Li\n0.997116 0.822669 0.574411 Li\n0.002884 0.177331 0.425589 Li\n0.497116 0.677331 0.425589 Li\n0.502884 0.322669 0.574411 Li\n0.691485 0.653494 0.423604 Eu\n0.308515 0.346506 0.576396 Eu\n0.191485 0.846506 0.576396 Eu\n0.808515 0.153494 0.423604 Eu\n0.881818 0.999300 0.790762 B\n0.118182 0.000700 0.209238 B\n0.381818 0.500700 0.209238 B\n0.618182 0.499300 0.790762 B\n0.614553 0.812638 0.059499 B\n0.385447 0.187362 0.940501 B\n0.114553 0.687362 0.940501 B\n0.885447 0.312638 0.059499 B\n0.866200 0.662055 0.419004 B\n0.133800 0.337945 0.580996 B\n0.366200 0.837945 0.580996 B\n0.633800 0.162055 0.419004 B\n0.948033 0.675634 0.414242 O\n0.051967 0.324366 0.585758 O\n0.448033 0.824366 0.585758 O\n0.551967 0.175634 0.414242 O\n0.697065 0.774413 0.075641 O\n0.302935 0.225587 0.924359 O\n0.197065 0.725587 0.924359 O\n0.802935 0.274413 0.075641 O\n0.817537 0.831287 0.344141 O\n0.182463 0.168713 0.655859 O\n0.317537 0.668713 0.655859 O\n0.682463 0.331287 0.344141 O\n0.567382 0.732588 0.218545 O\n0.432618 0.267412 0.781455 O\n0.067382 0.767412 0.781455 O\n0.932618 0.232588 0.218545 O\n0.414009 0.585826 0.035096 O\n0.585991 0.414174 0.964904 O\n0.914009 0.914174 0.964904 O\n0.085991 0.085826 0.035096 O\n0.578981 0.925028 0.894670 O\n0.421019 0.074972 0.105330 O\n0.078981 0.574972 0.105330 O\n0.921019 0.425028 0.894670 O\n0.428386 0.460744 0.373016 O\n0.571614 0.539256 0.626984 O\n0.928386 0.039256 0.626984 O\n0.071614 0.960744 0.373016 O\n0.671682 0.977102 0.507275 O\n0.328318 0.022898 0.492725 O\n0.171682 0.522898 0.492725 O\n0.828318 0.477102 0.507275 O\n0.199475 0.946132 0.231921 O\n0.800525 0.053868 0.768079 O\n0.699475 0.553868 0.768079 O\n0.300525 0.446132 0.231921 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Eu",
"B",
"O"
],
"chemical_system": "B-Eu-Li-O",
"density": 3.082354189669174,
"density_atomic": 0.09531059691414792,
"volume": 797.3929705681924,
"volume_molar": 6.318437776047621,
"formula_full": "Li24 Eu4 B12 O36",
"formula_reduced": "Li6Eu(BO3)3",
"formula_anonymous": "AB3C6D9",
"energy": -551.1268153899999,
"energy_per_atom": -7.25166862355263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.39481539,
"band_gap": 0.1316,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.962000Z",
"spacegroup": 14
},
{
"id": "mp-556083",
"created_at": "2022-09-04T14:46:10.197534Z",
"structure_string": "As8 H12 C4 F36\n1.0\n9.153212 0.000000 0.000000\n0.000000 8.056567 0.000000\n0.000000 6.655479 10.813301\nAs H C F\n8 12 4 36\ndirect\n0.801796 0.195515 0.044862 As\n0.151505 0.352696 0.396118 As\n0.651505 0.647304 0.103882 As\n0.348495 0.352696 0.896118 As\n0.848495 0.647304 0.603882 As\n0.198204 0.804485 0.955138 As\n0.698204 0.195515 0.544862 As\n0.301796 0.804485 0.455138 As\n0.138746 0.030554 0.586953 H\n0.861254 0.969446 0.413047 H\n0.299861 0.170563 0.582151 H\n0.200139 0.170563 0.082151 H\n0.618846 0.770864 0.883378 H\n0.118846 0.229136 0.616622 H\n0.361254 0.030554 0.086953 H\n0.881154 0.770864 0.383378 H\n0.638746 0.969446 0.913047 H\n0.381154 0.229136 0.116622 H\n0.799861 0.829437 0.917849 H\n0.700139 0.829437 0.417849 H\n0.318886 0.169246 0.070365 C\n0.181114 0.169246 0.570365 C\n0.818886 0.830754 0.429635 C\n0.681114 0.830754 0.929635 C\n0.282888 0.878533 0.812144 F\n0.305416 0.466161 0.315270 F\n0.717112 0.121467 0.187856 F\n0.920979 0.725822 0.693825 F\n0.733476 0.444483 0.494906 F\n0.233476 0.555517 0.005094 F\n0.037467 0.543227 0.359212 F\n0.880216 0.269718 0.900596 F\n0.619784 0.269718 0.400596 F\n0.766524 0.444483 0.994906 F\n0.625405 0.183808 0.985147 F\n0.170266 0.053774 0.907559 F\n0.420979 0.274178 0.806175 F\n0.380216 0.730282 0.599404 F\n0.027386 0.796485 0.894049 F\n0.329734 0.053774 0.407559 F\n0.782888 0.121467 0.687856 F\n0.527386 0.203515 0.605951 F\n0.670266 0.946226 0.592441 F\n0.119784 0.730282 0.099404 F\n0.079021 0.274178 0.306175 F\n0.829734 0.946226 0.092441 F\n0.374595 0.816192 0.014853 F\n0.579021 0.725822 0.193825 F\n0.194584 0.466161 0.815270 F\n0.962533 0.456773 0.640788 F\n0.462533 0.543227 0.859212 F\n0.972614 0.203515 0.105951 F\n0.266524 0.555517 0.505094 F\n0.805416 0.533839 0.184730 F\n0.694584 0.533839 0.684730 F\n0.874595 0.183808 0.485147 F\n0.537467 0.456773 0.140788 F\n0.125405 0.816192 0.514853 F\n0.472614 0.796485 0.394049 F\n0.217112 0.878533 0.312144 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"As",
"H",
"C",
"F"
],
"chemical_system": "As-C-F-H",
"density": 2.7976273565142513,
"density_atomic": 0.07524357361843406,
"volume": 797.4102918644535,
"volume_molar": 8.00352836846737,
"formula_full": "As8 H12 C4 F36",
"formula_reduced": "As2H3CF9",
"formula_anonymous": "AB2C3D9",
"energy": -293.38586501000003,
"energy_per_atom": -4.889764416833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.75386501,
"band_gap": 4.2415,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.335000Z",
"spacegroup": 14
},
{
"id": "mp-557367",
"created_at": "2022-09-04T14:48:03.020938Z",
"structure_string": "K8 Ca4 As8 O28\n1.0\n5.931710 0.000000 0.000000\n0.000000 9.371011 0.000000\n0.000000 4.096237 14.345683\nK Ca As O\n8 4 8 28\ndirect\n0.232932 0.466225 0.335837 K\n0.753850 0.967240 0.113559 K\n0.246150 0.032760 0.886441 K\n0.732932 0.533775 0.164163 K\n0.267068 0.466225 0.835837 K\n0.253850 0.032760 0.386441 K\n0.746150 0.967240 0.613559 K\n0.767068 0.533775 0.664163 K\n0.271897 0.265725 0.137423 Ca\n0.728103 0.734275 0.862577 Ca\n0.771897 0.734275 0.362577 Ca\n0.228103 0.265725 0.637423 Ca\n0.706867 0.314844 0.472349 As\n0.260436 0.824457 0.198198 As\n0.293133 0.685156 0.527651 As\n0.739564 0.175543 0.801802 As\n0.239564 0.824457 0.698198 As\n0.760436 0.175543 0.301802 As\n0.793133 0.314844 0.972349 As\n0.206867 0.685156 0.027651 As\n0.988642 0.273406 0.249403 O\n0.511358 0.273406 0.749403 O\n0.247953 0.525178 0.612480 O\n0.252047 0.525178 0.112480 O\n0.429811 0.275419 0.499167 O\n0.265813 0.006718 0.194425 O\n0.130170 0.715244 0.430761 O\n0.929811 0.724581 0.000833 O\n0.800562 0.163233 0.425574 O\n0.011358 0.726594 0.750597 O\n0.007749 0.738605 0.228583 O\n0.570189 0.724581 0.500833 O\n0.992251 0.261395 0.771417 O\n0.747953 0.474822 0.887520 O\n0.869830 0.284756 0.569239 O\n0.234187 0.006718 0.694425 O\n0.070189 0.275419 0.999167 O\n0.488642 0.726594 0.250597 O\n0.492251 0.738605 0.728583 O\n0.507749 0.261395 0.271417 O\n0.765813 0.993282 0.305575 O\n0.734187 0.993282 0.805575 O\n0.199438 0.836767 0.574426 O\n0.369830 0.715244 0.930761 O\n0.300562 0.836767 0.074426 O\n0.699438 0.163233 0.925574 O\n0.630170 0.284756 0.069239 O\n0.752047 0.474822 0.387520 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Ca",
"As",
"O"
],
"chemical_system": "As-Ca-K-O",
"density": 3.1661749556767487,
"density_atomic": 0.06019406175562677,
"volume": 797.4208518253563,
"volume_molar": 10.004542947190414,
"formula_full": "K8 Ca4 As8 O28",
"formula_reduced": "K2CaAs2O7",
"formula_anonymous": "AB2C2D7",
"energy": -302.42554027,
"energy_per_atom": -6.300532088958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.18954027,
"band_gap": 3.3949,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00253,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.527000Z",
"spacegroup": 14
}
]
}