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=-formation_energy_per_atom&page=11464",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=11462",
"results": [
{
"id": "mp-1372511",
"created_at": "2022-09-04T14:41:25.924478Z",
"structure_string": "Ca2 Co2 W2 O12\n1.0\n5.350119 0.000000 0.000000\n0.000000 5.299267 0.000000\n0.000000 5.308198 7.503455\nCa Co W O\n2 2 2 12\ndirect\n0.295823 0.260999 0.749355 Ca\n0.704177 0.260999 0.249355 Ca\n0.744866 0.502206 0.498360 Co\n0.255134 0.502206 0.998360 Co\n0.235379 0.999829 0.498943 W\n0.764621 0.999829 0.998943 W\n0.530466 0.752143 0.532681 O\n0.043355 0.252082 0.962584 O\n0.956645 0.252082 0.462584 O\n0.469534 0.752143 0.032681 O\n0.467605 0.321517 0.469141 O\n0.968474 0.671433 0.035698 O\n0.031526 0.671433 0.535698 O\n0.532395 0.321517 0.969141 O\n0.742379 0.190177 0.745559 O\n0.242313 0.817593 0.754045 O\n0.757687 0.817593 0.254045 O\n0.257621 0.190177 0.245559 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Co",
"W",
"O"
],
"chemical_system": "Ca-Co-O-W",
"density": 5.914296618213893,
"density_atomic": 0.08461200359270059,
"volume": 212.7357731256094,
"volume_molar": 7.117359835832472,
"formula_full": "Ca2 Co2 W2 O12",
"formula_reduced": "CaCoWO6",
"formula_anonymous": "ABCD6",
"energy": -139.44970326,
"energy_per_atom": -7.747205736666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.05370326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.225000Z",
"spacegroup": 7
},
{
"id": "mp-1210693",
"created_at": "2022-09-04T14:41:25.934814Z",
"structure_string": "Na14 Yb2 C8 O24 F8\n1.0\n15.295419 3.674545 0.000000\n-15.295419 3.674545 0.000000\n0.000000 2.643948 6.591274\nNa Yb C O F\n14 2 8 24 8\ndirect\n0.238963 0.480289 0.277523 Na\n0.480289 0.238963 0.777523 Na\n0.212194 0.273761 0.025365 Na\n0.273761 0.212194 0.525365 Na\n0.234661 0.979375 0.291186 Na\n0.979375 0.234661 0.791186 Na\n0.700684 0.267732 0.036540 Na\n0.267732 0.700684 0.536540 Na\n0.487072 0.745350 0.783027 Na\n0.745350 0.487072 0.283027 Na\n0.754086 0.993917 0.270130 Na\n0.993917 0.754086 0.770130 Na\n0.703737 0.767954 0.027197 Na\n0.767954 0.703736 0.527197 Na\n0.759808 0.206632 0.527056 Yb\n0.206632 0.759808 0.027056 Yb\n0.447757 0.056812 0.545183 C\n0.056812 0.447757 0.045183 C\n0.940363 0.052427 0.538131 C\n0.052427 0.940363 0.038131 C\n0.539043 0.926755 0.042046 C\n0.926755 0.539043 0.542046 C\n0.557427 0.441754 0.039354 C\n0.441754 0.557427 0.539354 C\n0.560832 0.865089 0.066215 O\n0.865089 0.560832 0.566215 O\n0.604723 0.704193 0.384104 O\n0.704193 0.604723 0.884104 O\n0.076105 0.657286 0.381154 O\n0.657286 0.076105 0.881154 O\n0.437586 0.385367 0.153738 O\n0.385367 0.437586 0.653738 O\n0.029254 0.341560 0.075861 O\n0.341560 0.029254 0.575861 O\n0.107721 0.198299 0.390013 O\n0.198299 0.107721 0.890013 O\n0.400670 0.841536 0.174743 O\n0.841536 0.400670 0.674743 O\n0.614856 0.206252 0.392252 O\n0.206252 0.614856 0.892252 O\n0.534857 0.340119 0.077098 O\n0.340119 0.534857 0.577098 O\n0.867514 0.919761 0.655386 O\n0.919761 0.867514 0.155386 O\n0.849094 0.041809 0.567989 O\n0.041809 0.849094 0.067989 O\n0.391168 0.937676 0.668836 O\n0.937676 0.391168 0.168836 O\n0.927056 0.072101 0.008812 F\n0.072101 0.927056 0.508812 F\n0.417975 0.568704 0.011545 F\n0.568704 0.417975 0.511545 F\n0.587466 0.942594 0.506418 F\n0.942594 0.587466 0.006418 F\n0.395230 0.038595 0.024599 F\n0.038595 0.395230 0.524599 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Yb",
"C",
"O",
"F"
],
"chemical_system": "C-F-Na-O-Yb",
"density": 2.9135772314172854,
"density_atomic": 0.07558292885068553,
"volume": 740.908044336682,
"volume_molar": 7.9675938093068215,
"formula_full": "Na14 Yb2 C8 O24 F8",
"formula_reduced": "Na7YbC4(O3F)4",
"formula_anonymous": "AB4C4D7E12",
"energy": -357.25894102,
"energy_per_atom": -6.379623946785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.07494102,
"band_gap": 0.0089,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.257000Z",
"spacegroup": 9
},
{
"id": "mp-773014",
"created_at": "2022-09-04T14:41:25.937016Z",
"structure_string": "Mn3 S6 O24\n1.0\n7.824861 -4.141309 0.000000\n7.824861 4.141309 0.000000\n5.633073 0.000000 6.829888\nMn S O\n3 6 24\ndirect\n0.352108 0.352108 0.352108 Mn\n0.644138 0.644138 0.644138 Mn\n0.848146 0.848146 0.848146 Mn\n0.035659 0.467045 0.747451 S\n0.467045 0.747451 0.035659 S\n0.747451 0.035659 0.467045 S\n0.254105 0.954571 0.536165 S\n0.536165 0.254105 0.954571 S\n0.954571 0.536165 0.254105 S\n0.105936 0.523571 0.295364 O\n0.295364 0.105936 0.523571 O\n0.005026 0.339232 0.947695 O\n0.523571 0.295364 0.105936 O\n0.022468 0.664449 0.707476 O\n0.235921 0.384906 0.613313 O\n0.384906 0.613313 0.235921 O\n0.339232 0.947695 0.005026 O\n0.613313 0.235921 0.384906 O\n0.047799 0.978387 0.681026 O\n0.289571 0.968937 0.351180 O\n0.351180 0.289571 0.968937 O\n0.664449 0.707476 0.022468 O\n0.707476 0.022468 0.664449 O\n0.947695 0.005026 0.339232 O\n0.379557 0.756179 0.642349 O\n0.681026 0.047799 0.978387 O\n0.642349 0.379557 0.756179 O\n0.756179 0.642349 0.379557 O\n0.968937 0.351180 0.289571 O\n0.498678 0.679262 0.894687 O\n0.978387 0.681026 0.047799 O\n0.679262 0.894687 0.498678 O\n0.894687 0.498678 0.679262 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Mn",
"S",
"O"
],
"chemical_system": "Mn-O-S",
"density": 2.7804855864320364,
"density_atomic": 0.07455144996284067,
"volume": 442.6473263289779,
"volume_molar": 8.077831836941696,
"formula_full": "Mn3 S6 O24",
"formula_reduced": "Mn(SO4)2",
"formula_anonymous": "AB2C8",
"energy": -226.96149321,
"energy_per_atom": -6.877621006363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.46949321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0007497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.471000Z",
"spacegroup": 146
},
{
"id": "mp-1041698",
"created_at": "2022-09-04T14:41:25.948766Z",
"structure_string": "Zn2 Cu2 P4 O14\n1.0\n5.604668 0.000000 0.000000\n-2.118172 5.982527 0.000000\n-0.032425 -0.870545 7.447812\nZn Cu P O\n2 2 4 14\ndirect\n0.673762 0.676377 0.356197 Zn\n0.326238 0.323623 0.643803 Zn\n0.727997 0.140458 0.818458 Cu\n0.272003 0.859542 0.181542 Cu\n0.827977 0.671304 0.891374 P\n0.172023 0.328696 0.108626 P\n0.780173 0.215978 0.388422 P\n0.219827 0.784022 0.611578 P\n0.920138 0.720555 0.090556 O\n0.079862 0.279445 0.909444 O\n0.715758 0.836028 0.825806 O\n0.284242 0.163972 0.174194 O\n0.643546 0.425722 0.845304 O\n0.356454 0.574278 0.154696 O\n0.374349 0.630395 0.556882 O\n0.625651 0.369605 0.443118 O\n0.962038 0.209632 0.536639 O\n0.037962 0.790368 0.463361 O\n0.921385 0.320338 0.216305 O\n0.390248 0.029014 0.682953 O\n0.609752 0.970986 0.317047 O\n0.078615 0.679662 0.783695 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-Zn",
"density": 4.028215524848197,
"density_atomic": 0.08809665451202683,
"volume": 249.7257145786006,
"volume_molar": 6.835833657199623,
"formula_full": "Zn2 Cu2 P4 O14",
"formula_reduced": "ZnCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -150.18678636,
"energy_per_atom": -6.826672107272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.56878636,
"band_gap": 0.3405,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.153000Z",
"spacegroup": 2
},
{
"id": "mp-567939",
"created_at": "2022-09-04T14:41:26.895287Z",
"structure_string": "Cs1 Sm1 Cl3\n1.0\n5.499794 0.000000 0.000000\n0.000000 5.499794 0.000000\n0.000000 0.000000 5.499794\nCs Sm Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Sm\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Sm",
"Cl"
],
"chemical_system": "Cl-Cs-Sm",
"density": 3.889161994881095,
"density_atomic": 0.03005596910755664,
"volume": 166.35630620018523,
"volume_molar": 20.036421845023526,
"formula_full": "Cs1 Sm1 Cl3",
"formula_reduced": "CsSmCl3",
"formula_anonymous": "ABC3",
"energy": -22.6066367,
"energy_per_atom": -4.52132734,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.7646367,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.145000Z",
"spacegroup": 221
},
{
"id": "mp-861904",
"created_at": "2022-09-04T14:41:25.902957Z",
"structure_string": "La6 Al2 Cr2 S14\n1.0\n5.107026 -8.845629 0.000000\n5.107026 8.845629 0.000000\n0.000000 0.000000 6.050382\nLa Al Cr S\n6 2 2 14\ndirect\n0.141568 0.374065 0.245908 La\n0.858432 0.625935 0.745908 La\n0.625935 0.767503 0.245908 La\n0.232497 0.858432 0.245908 La\n0.767503 0.141568 0.745908 La\n0.374065 0.232497 0.745908 La\n0.333333 0.666667 0.665141 Al\n0.666667 0.333333 0.165141 Al\n0.000000 0.000000 0.026764 Cr\n0.000000 0.000000 0.526764 Cr\n0.333333 0.666667 0.033278 S\n0.666667 0.333333 0.533278 S\n0.419580 0.519452 0.521630 S\n0.580420 0.480548 0.021630 S\n0.480548 0.900129 0.521630 S\n0.099871 0.580420 0.521630 S\n0.900129 0.419580 0.021630 S\n0.519452 0.099871 0.021630 S\n0.087661 0.229183 0.778749 S\n0.912339 0.770817 0.278749 S\n0.770817 0.858478 0.778749 S\n0.141522 0.912339 0.778749 S\n0.858478 0.087661 0.278749 S\n0.229183 0.141522 0.278749 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Al",
"Cr",
"S"
],
"chemical_system": "Al-Cr-La-S",
"density": 4.375139491803844,
"density_atomic": 0.043903754520712955,
"volume": 546.6502867921525,
"volume_molar": 13.716687389819633,
"formula_full": "La6 Al2 Cr2 S14",
"formula_reduced": "La3AlCrS7",
"formula_anonymous": "ABC3D7",
"energy": -162.46410477,
"energy_per_atom": -6.76933769875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.42210477,
"band_gap": 0.0401000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.015205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.669000Z",
"spacegroup": 173
},
{
"id": "mp-776274",
"created_at": "2022-09-04T14:41:25.904502Z",
"structure_string": "Na10 Bi4 As2 C8 O32\n1.0\n0.000000 7.378279 7.498955\n7.342587 0.000000 7.498955\n7.342587 7.378279 0.000000\nNa Bi As C O\n10 4 2 8 32\ndirect\n0.553808 0.946192 0.553808 Na\n0.694943 0.305057 0.305057 Na\n0.305551 0.694449 0.305551 Na\n0.553621 0.553621 0.946379 Na\n0.946379 0.946379 0.553621 Na\n0.946458 0.553542 0.553542 Na\n0.305057 0.694943 0.694943 Na\n0.946192 0.553808 0.946192 Na\n0.553542 0.946458 0.946458 Na\n0.694449 0.305551 0.694449 Na\n0.130247 0.128977 0.116683 Bi\n0.624093 0.116683 0.128977 Bi\n0.116683 0.624093 0.130247 Bi\n0.128977 0.130247 0.624093 Bi\n0.750000 0.750000 0.750000 As\n0.500000 0.500000 0.500000 As\n0.342831 0.965074 0.344508 C\n0.344508 0.347587 0.342831 C\n0.347587 0.344508 0.965074 C\n0.965074 0.342831 0.347587 C\n0.906260 0.907403 0.291088 C\n0.291088 0.895249 0.906260 C\n0.895249 0.291088 0.907403 C\n0.907403 0.906260 0.895249 C\n0.920902 0.024291 0.289557 O\n0.334896 0.961997 0.475325 O\n0.475325 0.227782 0.334896 O\n0.765250 0.289557 0.024291 O\n0.222386 0.338855 0.466095 O\n0.682715 0.682971 0.951759 O\n0.951759 0.682556 0.682715 O\n0.336419 0.477464 0.224808 O\n0.224808 0.961309 0.336419 O\n0.477464 0.336419 0.961309 O\n0.961309 0.224808 0.477464 O\n0.682556 0.951759 0.682971 O\n0.682971 0.682715 0.682556 O\n0.023813 0.774814 0.292724 O\n0.292724 0.908648 0.023813 O\n0.972664 0.466095 0.338855 O\n0.289557 0.765250 0.920902 O\n0.961997 0.334896 0.227782 O\n0.227782 0.475325 0.961997 O\n0.583964 0.297486 0.559172 O\n0.559172 0.559378 0.583964 O\n0.294295 0.009286 0.775444 O\n0.775444 0.920975 0.294295 O\n0.009286 0.294295 0.920975 O\n0.920975 0.775444 0.009286 O\n0.297486 0.583964 0.559378 O\n0.559378 0.559172 0.297486 O\n0.024291 0.920902 0.765250 O\n0.466095 0.972664 0.222386 O\n0.774814 0.023813 0.908648 O\n0.908648 0.292724 0.774814 O\n0.338855 0.222386 0.972664 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Bi",
"As",
"C",
"O"
],
"chemical_system": "As-Bi-C-Na-O",
"density": 3.7271292912472123,
"density_atomic": 0.06892124426294094,
"volume": 812.5216048966673,
"volume_molar": 8.737713348622922,
"formula_full": "Na10 Bi4 As2 C8 O32",
"formula_reduced": "Na5Bi2As(CO4)4",
"formula_anonymous": "AB2C4D5E16",
"energy": -374.47559813,
"energy_per_atom": -6.687064252321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.49159813,
"band_gap": 0.4722999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.624000Z",
"spacegroup": 22
},
{
"id": "mp-763324",
"created_at": "2022-09-04T14:41:25.906888Z",
"structure_string": "Li2 Mn2 P4 H3 O16\n1.0\n4.880230 0.000000 0.000000\n1.904592 7.276729 0.000000\n0.339396 0.081507 8.101279\nLi Mn P H O\n2 2 4 3 16\ndirect\n0.396315 0.149283 0.876671 Li\n0.591152 0.848377 0.121069 Li\n0.497636 0.999043 0.500079 Mn\n0.000218 0.501807 0.997669 Mn\n0.108945 0.747492 0.330916 P\n0.376952 0.760866 0.842493 P\n0.620442 0.246046 0.158971 P\n0.887069 0.251123 0.668813 P\n0.463236 0.526715 0.398051 H\n0.538204 0.480307 0.616052 H\n0.960194 0.018783 0.012369 H\n0.999075 0.304399 0.834043 O\n0.136387 0.157137 0.556245 O\n0.178453 0.629138 0.831249 O\n0.257943 0.562202 0.422087 O\n0.366546 0.338256 0.051279 O\n0.250540 0.937590 0.941169 O\n0.323693 0.862768 0.302103 O\n0.540470 0.191876 0.331835 O\n0.458259 0.804072 0.664941 O\n0.673395 0.135353 0.698777 O\n0.750844 0.061555 0.058922 O\n0.636317 0.660484 0.947040 O\n0.736315 0.435821 0.576494 O\n0.828157 0.368677 0.166918 O\n0.860345 0.843161 0.443622 O\n0.992912 0.696085 0.166396 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.924434795816581,
"density_atomic": 0.09384987175910713,
"volume": 287.69352044831044,
"volume_molar": 6.416781021776533,
"formula_full": "Li2 Mn2 P4 H3 O16",
"formula_reduced": "Li2Mn2P4H3O16",
"formula_anonymous": "A2B2C3D4E16",
"energy": -194.20961251,
"energy_per_atom": -7.192948611481482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.88161251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0014004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.173000Z",
"spacegroup": 1
},
{
"id": "mp-1187530",
"created_at": "2022-09-04T14:41:25.913171Z",
"structure_string": "Tl1 Hg1 O3\n1.0\n4.261040 0.000000 0.000000\n0.000000 4.261040 0.000000\n0.000000 0.000000 4.261040\nTl Hg O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tl",
"Hg",
"O"
],
"chemical_system": "Hg-O-Tl",
"density": 9.722392326750954,
"density_atomic": 0.06462836528994834,
"volume": 77.36541033597288,
"volume_molar": 9.318107819967752,
"formula_full": "Tl1 Hg1 O3",
"formula_reduced": "TlHgO3",
"formula_anonymous": "ABC3",
"energy": -18.52273648,
"energy_per_atom": -3.704547296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.46173648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.415000Z",
"spacegroup": 221
},
{
"id": "mp-1245389",
"created_at": "2022-09-04T14:41:25.915174Z",
"structure_string": "Ba28 Si4 N24\n1.0\n12.507414 0.000000 0.000000\n0.000000 7.012537 0.000000\n0.000000 0.000000 14.393720\nBa Si N\n28 4 24\ndirect\n0.038638 0.744108 0.983188 Ba\n0.461362 0.755892 0.483188 Ba\n0.538638 0.755892 0.016812 Ba\n0.961362 0.744108 0.516812 Ba\n0.961362 0.255892 0.016812 Ba\n0.538638 0.244108 0.516812 Ba\n0.461362 0.244108 0.983188 Ba\n0.038638 0.255892 0.483188 Ba\n0.217371 0.855977 0.625696 Ba\n0.282629 0.644023 0.125696 Ba\n0.717371 0.644023 0.374304 Ba\n0.782629 0.855977 0.874304 Ba\n0.782629 0.144023 0.374304 Ba\n0.717371 0.355977 0.874304 Ba\n0.282629 0.355977 0.625696 Ba\n0.217371 0.144023 0.125696 Ba\n0.289492 0.604094 0.867130 Ba\n0.210508 0.895906 0.367130 Ba\n0.789492 0.895906 0.132870 Ba\n0.710508 0.604094 0.632870 Ba\n0.710508 0.395906 0.132870 Ba\n0.789492 0.104094 0.632870 Ba\n0.210508 0.104094 0.867130 Ba\n0.289492 0.395906 0.367130 Ba\n0.000000 0.432093 0.750000 Ba\n0.500000 0.067907 0.250000 Ba\n0.000000 0.567907 0.250000 Ba\n0.500000 0.932093 0.750000 Ba\n0.000000 0.913545 0.750000 Si\n0.500000 0.586455 0.250000 Si\n0.000000 0.086455 0.250000 Si\n0.500000 0.413545 0.750000 Si\n0.111327 0.762742 0.787078 N\n0.388673 0.737258 0.287078 N\n0.611327 0.737258 0.212922 N\n0.888673 0.762742 0.712922 N\n0.888673 0.237258 0.212922 N\n0.611327 0.262742 0.712922 N\n0.388673 0.262742 0.787078 N\n0.111327 0.237258 0.287078 N\n0.162631 0.609226 0.495600 N\n0.337369 0.890774 0.995600 N\n0.662631 0.890774 0.504400 N\n0.837369 0.609226 0.004400 N\n0.837369 0.390774 0.504400 N\n0.662631 0.109226 0.004400 N\n0.337369 0.109226 0.495600 N\n0.162631 0.390774 0.995600 N\n0.462007 0.561160 0.651923 N\n0.037993 0.938840 0.151923 N\n0.962007 0.938840 0.348077 N\n0.537993 0.561160 0.848077 N\n0.537993 0.438840 0.348077 N\n0.962007 0.061160 0.848077 N\n0.037993 0.061160 0.651923 N\n0.462007 0.438840 0.151923 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Si",
"N"
],
"chemical_system": "Ba-N-Si",
"density": 5.647560421921371,
"density_atomic": 0.04435803362152228,
"volume": 1262.4545190125177,
"volume_molar": 13.576212172484782,
"formula_full": "Ba28 Si4 N24",
"formula_reduced": "Ba7SiN6",
"formula_anonymous": "AB6C7",
"energy": -315.18960883,
"energy_per_atom": -5.628385871964285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.52560883,
"band_gap": 0.8496000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0347669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.681000Z",
"spacegroup": 60
},
{
"id": "mp-721300",
"created_at": "2022-09-04T14:41:25.918492Z",
"structure_string": "Ca6 B15 H6 Cl3 O30\n1.0\n6.335008 0.000000 0.000000\n-3.157346 -5.739251 0.000000\n-3.159373 0.379872 -17.407258\nCa B H Cl O\n6 15 6 3 30\ndirect\n0.996786 0.996636 0.001413 Ca\n0.535262 0.566967 0.815414 Ca\n0.338021 0.005825 0.667178 Ca\n0.301644 0.429821 0.484310 Ca\n0.655876 0.974895 0.334654 Ca\n0.185699 0.530817 0.154258 Ca\n0.523419 0.002522 0.959216 B\n0.195925 0.895722 0.849432 B\n0.620430 0.118311 0.825975 B\n0.921719 0.045798 0.775403 B\n0.020520 0.450792 0.818440 B\n0.860951 0.010964 0.625777 B\n0.633281 0.106140 0.516215 B\n0.834635 0.881754 0.492926 B\n0.203258 0.944941 0.442189 B\n0.900970 0.546897 0.486343 B\n0.169032 0.961499 0.292620 B\n0.842688 0.856719 0.182167 B\n0.268304 0.078850 0.160507 B\n0.571120 0.011422 0.109223 B\n0.668348 0.412046 0.154318 B\n0.009632 0.467063 0.988834 H\n0.282196 0.508854 0.996432 H\n0.879816 0.560031 0.665137 H\n0.062783 0.478809 0.646637 H\n0.646043 0.425252 0.319575 H\n0.922631 0.493752 0.319613 H\n0.646710 0.530567 0.974109 Cl\n0.466663 0.480858 0.649649 Cl\n0.309931 0.496708 0.318518 Cl\n0.679004 0.050693 0.906271 O\n0.627749 0.993194 0.033016 O\n0.282202 0.949307 0.935337 O\n0.203276 0.673021 0.836080 O\n0.957369 0.879650 0.829462 O\n0.372647 0.077763 0.806570 O\n0.777645 0.376661 0.819137 O\n0.664826 0.991558 0.770032 O\n0.094852 0.293820 0.802778 O\n0.970832 0.013221 0.699580 O\n0.969840 0.967811 0.571866 O\n0.672135 0.063002 0.602500 O\n0.624207 0.917429 0.473588 O\n0.408669 0.118901 0.496516 O\n0.861404 0.325617 0.502502 O\n0.999786 0.998348 0.436301 O\n0.733603 0.622210 0.488201 O\n0.280165 0.967126 0.366535 O\n0.130177 0.700474 0.469760 O\n0.319140 0.997709 0.239099 O\n0.927728 0.908797 0.268884 O\n0.851105 0.636737 0.167790 O\n0.603594 0.839736 0.161573 O\n0.021356 0.041720 0.140866 O\n0.427450 0.338115 0.157795 O\n0.314485 0.959084 0.102862 O\n0.744094 0.255509 0.139908 O\n0.129147 0.422955 0.017633 O\n0.051403 0.611582 0.663169 O\n0.766188 0.368556 0.329041 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Ca",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Ca-Cl-H-O",
"density": 2.610651319592247,
"density_atomic": 0.09480221793345528,
"volume": 632.8965852055901,
"volume_molar": 6.352320537718996,
"formula_full": "Ca6 B15 H6 Cl3 O30",
"formula_reduced": "Ca2B5H2ClO10",
"formula_anonymous": "AB2C2D5E10",
"energy": -452.73146704,
"energy_per_atom": -7.545524450666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.27946704,
"band_gap": 5.0989,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.77e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.036000Z",
"spacegroup": 1
},
{
"id": "mp-1026457",
"created_at": "2022-09-04T14:41:25.918695Z",
"structure_string": "Mg14 Bi1 Mo1\n1.0\n6.300676 0.000000 0.000000\n-3.150338 5.456545 -0.000000\n0.000000 0.000000 10.323725\nMg Bi Mo\n14 1 1\ndirect\n0.164638 0.832319 0.125000 Mg\n0.166873 0.833436 0.625000 Mg\n0.667681 0.335362 0.125000 Mg\n0.666564 0.333127 0.625000 Mg\n0.667681 0.832319 0.125000 Mg\n0.666564 0.833436 0.625000 Mg\n0.328921 0.171079 0.358893 Mg\n0.328921 0.171079 0.891107 Mg\n0.328921 0.657843 0.358893 Mg\n0.328921 0.657843 0.891107 Mg\n0.842157 0.171079 0.358893 Mg\n0.842157 0.171079 0.891107 Mg\n0.833333 0.666667 0.373274 Mg\n0.833333 0.666667 0.876726 Mg\n0.166667 0.333333 0.625000 Bi\n0.166667 0.333333 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"Mo"
],
"chemical_system": "Bi-Mg-Mo",
"density": 3.0185312627580387,
"density_atomic": 0.04507945600944191,
"volume": 354.9288615339279,
"volume_molar": 13.358947274649147,
"formula_full": "Mg14 Bi1 Mo1",
"formula_reduced": "Mg14BiMo",
"formula_anonymous": "ABC14",
"energy": -35.93498101,
"energy_per_atom": -2.245936313125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.93498101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5946157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.953000Z",
"spacegroup": 187
}
]
}