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&page=10237",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10235",
"results": [
{
"id": "mp-726670",
"created_at": "2022-09-04T14:46:16.432622Z",
"structure_string": "Sr2 As4 O16\n1.0\n6.513216 0.000000 0.000000\n-1.167671 7.538760 0.000000\n-2.853351 -3.491635 6.677060\nSr As O\n2 4 16\ndirect\n0.727887 0.111892 0.907126 Sr\n0.272113 0.888108 0.092874 Sr\n0.083055 0.826715 0.572368 As\n0.916945 0.173285 0.427632 As\n0.646813 0.550248 0.804985 As\n0.353187 0.449752 0.195015 As\n0.303213 0.880034 0.792629 O\n0.696787 0.119966 0.207371 O\n0.250196 0.012455 0.531935 O\n0.749804 0.987545 0.468065 O\n0.918829 0.611139 0.373643 O\n0.081171 0.388861 0.626357 O\n0.903605 0.981316 0.649736 O\n0.096395 0.018684 0.350264 O\n0.519443 0.590593 0.984867 O\n0.480557 0.409407 0.015133 O\n0.823210 0.783358 0.893177 O\n0.176790 0.216642 0.106823 O\n0.752900 0.364781 0.797841 O\n0.247100 0.635219 0.202159 O\n0.423545 0.481557 0.550718 O\n0.576455 0.518443 0.449282 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"As",
"O"
],
"chemical_system": "As-O-Sr",
"density": 3.7019995719583987,
"density_atomic": 0.0671030102902199,
"volume": 327.8541440220074,
"volume_molar": 8.974471836590187,
"formula_full": "Sr2 As4 O16",
"formula_reduced": "Sr(AsO4)2",
"formula_anonymous": "AB2C8",
"energy": -128.51862561,
"energy_per_atom": -5.8417557095454535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.94262561,
"band_gap": 2.0151,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.010000Z",
"spacegroup": 2
},
{
"id": "mp-541001",
"created_at": "2022-09-04T14:46:16.369167Z",
"structure_string": "Li4 In4 I16\n1.0\n7.880475 0.000000 0.000000\n0.000000 8.389932 0.000000\n0.000000 0.749134 15.435255\nLi In I\n4 4 16\ndirect\n0.012496 0.852249 0.375679 Li\n0.512496 0.147751 0.124321 Li\n0.987504 0.147751 0.624321 Li\n0.487504 0.852249 0.875679 Li\n0.174643 0.699167 0.599677 In\n0.674643 0.300833 0.900323 In\n0.825357 0.300833 0.400323 In\n0.325357 0.699167 0.099677 In\n0.315911 0.687355 0.437107 I\n0.815911 0.312645 0.062893 I\n0.684089 0.312645 0.562893 I\n0.184089 0.687355 0.937107 I\n0.147812 0.175425 0.436365 I\n0.647812 0.824575 0.063635 I\n0.852188 0.824575 0.563635 I\n0.352188 0.175425 0.936365 I\n0.324065 0.941346 0.690267 I\n0.824065 0.058654 0.809733 I\n0.675935 0.058654 0.309733 I\n0.175935 0.941346 0.190267 I\n0.180381 0.415885 0.696215 I\n0.680381 0.584115 0.803785 I\n0.819619 0.584115 0.303785 I\n0.319619 0.415885 0.196215 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"In",
"I"
],
"chemical_system": "I-In-Li",
"density": 4.096332760256358,
"density_atomic": 0.02351725327811987,
"volume": 1020.5273428903907,
"volume_molar": 25.607330451311327,
"formula_full": "Li4 In4 I16",
"formula_reduced": "LiInI4",
"formula_anonymous": "ABC4",
"energy": -67.05550739,
"energy_per_atom": -2.7939794745833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.99150739000001,
"band_gap": 2.2465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.906000Z",
"spacegroup": 14
},
{
"id": "mp-1205843",
"created_at": "2022-09-04T14:46:16.393767Z",
"structure_string": "Er6 Mn1 Sb2\n1.0\n4.044550 -7.005366 0.000000\n4.044550 7.005366 0.000000\n0.000000 0.000000 4.207365\nEr Mn Sb\n6 1 2\ndirect\n0.235541 0.000000 0.500000 Er\n0.000000 0.235541 0.500000 Er\n0.764459 0.764459 0.500000 Er\n0.601665 0.000000 0.000000 Er\n0.000000 0.601665 0.000000 Er\n0.398335 0.398335 0.000000 Er\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Er",
"Mn",
"Sb"
],
"chemical_system": "Er-Mn-Sb",
"density": 9.068237272300328,
"density_atomic": 0.03774863786760808,
"volume": 238.4191989010246,
"volume_molar": 15.953266396315641,
"formula_full": "Er6 Mn1 Sb2",
"formula_reduced": "Er6MnSb2",
"formula_anonymous": "AB2C6",
"energy": -50.02658979,
"energy_per_atom": -5.558509976666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.64258979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1147496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.089000Z",
"spacegroup": 189
},
{
"id": "mp-1093546",
"created_at": "2022-09-04T14:46:16.400298Z",
"structure_string": "Y2 Al1 Hg1\n1.0\n-5.997329 6.307839 8.779695\n5.997329 -6.307839 8.779695\n5.997329 6.307839 -8.779695\nY Al Hg\n2 1 1\ndirect\n0.000000 0.234963 0.234963 Y\n0.000000 0.765037 0.765037 Y\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Al",
"Hg"
],
"chemical_system": "Al-Hg-Y",
"density": 0.5066837674646046,
"density_atomic": 0.0030108013148952414,
"volume": 1328.549971135899,
"volume_molar": 200.01787332185805,
"formula_full": "Y2 Al1 Hg1",
"formula_reduced": "Y2AlHg",
"formula_anonymous": "ABC2",
"energy": -8.73374735,
"energy_per_atom": -2.1834368375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.73374735,
"band_gap": 0.1492,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.9996146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.095000Z",
"spacegroup": 71
},
{
"id": "mp-23093",
"created_at": "2022-09-04T14:46:16.440363Z",
"structure_string": "Sr4 Nd2 Bi2 O12\n1.0\n6.196978 0.000000 0.000000\n0.000000 6.022121 0.000000\n0.000000 5.978959 8.617001\nSr Nd Bi O\n4 2 2 12\ndirect\n0.047403 0.762879 0.751063 Sr\n0.547403 0.237121 0.748937 Sr\n0.952597 0.237121 0.248937 Sr\n0.452597 0.762879 0.251063 Sr\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.193944 0.232859 0.052906 O\n0.693944 0.767141 0.447094 O\n0.806056 0.767141 0.947094 O\n0.306056 0.232859 0.552906 O\n0.715973 0.129663 0.059680 O\n0.215973 0.870337 0.440320 O\n0.284027 0.870337 0.940320 O\n0.784027 0.129663 0.559680 O\n0.543543 0.341851 0.262995 O\n0.043543 0.658149 0.237005 O\n0.456457 0.658149 0.737005 O\n0.956457 0.341851 0.762995 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Bi",
"O"
],
"chemical_system": "Bi-Nd-O-Sr",
"density": 6.449073226776376,
"density_atomic": 0.06219341733452399,
"volume": 321.5774411048139,
"volume_molar": 9.682923077868995,
"formula_full": "Sr4 Nd2 Bi2 O12",
"formula_reduced": "Sr2NdBiO6",
"formula_anonymous": "ABC2D6",
"energy": -139.16512746,
"energy_per_atom": -6.958256373,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.92112746,
"band_gap": 1.7139000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.31e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.925000Z",
"spacegroup": 14
},
{
"id": "mp-1186295",
"created_at": "2022-09-04T14:46:16.490761Z",
"structure_string": "Nd1 Cd1 Ag2\n1.0\n0.000000 3.580226 3.580226\n3.580226 0.000000 3.580226\n3.580226 3.580226 0.000000\nNd Cd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Nd",
"density": 8.54649256727197,
"density_atomic": 0.04358114831720769,
"volume": 91.78280413553559,
"volume_molar": 13.818224146292636,
"formula_full": "Nd1 Cd1 Ag2",
"formula_reduced": "NdCdAg2",
"formula_anonymous": "ABC2",
"energy": -12.48601119,
"energy_per_atom": -3.1215027975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.48601119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.176664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.198000Z",
"spacegroup": 225
},
{
"id": "mp-754134",
"created_at": "2022-09-04T14:46:16.502202Z",
"structure_string": "Hf2 Zr2 O8\n1.0\n4.909868 0.000000 0.000000\n0.000000 5.865602 0.000000\n0.000000 2.259504 5.420565\nHf Zr O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.694307 0.147282 0.155231 O\n0.805693 0.147282 0.655231 O\n0.312719 0.346364 0.352781 O\n0.187281 0.346364 0.852781 O\n0.812719 0.653636 0.147219 O\n0.687281 0.653636 0.647219 O\n0.194307 0.852718 0.344769 O\n0.305693 0.852718 0.844769 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hf",
"Zr",
"O"
],
"chemical_system": "Hf-O-Zr",
"density": 7.099429191933504,
"density_atomic": 0.07686953990976293,
"volume": 156.10864868043683,
"volume_molar": 7.8342354683914905,
"formula_full": "Hf2 Zr2 O8",
"formula_reduced": "HfZrO4",
"formula_anonymous": "ABC4",
"energy": -123.12663935,
"energy_per_atom": -10.260553279166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.63063935,
"band_gap": 3.5612,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.464000Z",
"spacegroup": 14
},
{
"id": "mp-1224740",
"created_at": "2022-09-04T14:46:16.529950Z",
"structure_string": "K7 Fe5 O16\n1.0\n0.000000 5.672901 0.000000\n0.073490 0.000000 9.648804\n10.802331 0.000000 0.116769\nK Fe O\n7 5 16\ndirect\n0.750000 0.523828 0.161377 K\n0.750000 0.029727 0.342253 K\n0.250000 0.510306 0.911534 K\n0.250000 0.982110 0.656784 K\n0.250000 0.351693 0.430703 K\n0.750000 0.129494 0.938763 K\n0.750000 0.651332 0.587369 K\n0.250000 0.782039 0.391734 Fe\n0.250000 0.220343 0.104109 Fe\n0.750000 0.246438 0.578528 Fe\n0.750000 0.753219 0.906644 Fe\n0.250000 0.858835 0.069389 Fe\n0.250000 0.856931 0.244606 O\n0.250000 0.174115 0.253032 O\n0.750000 0.263116 0.729354 O\n0.750000 0.601565 0.828516 O\n0.250000 0.612188 0.381677 O\n0.250000 0.042620 0.022823 O\n0.750000 0.399642 0.503080 O\n0.750000 0.887554 0.803101 O\n0.015264 0.835179 0.468748 O\n0.485609 0.318956 0.062252 O\n0.516072 0.158538 0.531555 O\n0.001920 0.748779 0.014757 O\n0.983928 0.158538 0.531555 O\n0.498080 0.748779 0.014757 O\n0.484736 0.835179 0.468748 O\n0.014391 0.318956 0.062252 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Fe",
"O"
],
"chemical_system": "Fe-K-O",
"density": 2.2718800600211804,
"density_atomic": 0.04735846518754833,
"volume": 591.2353765924379,
"volume_molar": 12.71608092904025,
"formula_full": "K7 Fe5 O16",
"formula_reduced": "K7Fe5O16",
"formula_anonymous": "A5B7C16",
"energy": -167.66014518,
"energy_per_atom": -5.987862327857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.38814518,
"band_gap": 0.0446999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9980638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.965000Z",
"spacegroup": 6
},
{
"id": "mp-780594",
"created_at": "2022-09-04T14:46:16.566926Z",
"structure_string": "Li16 Fe8 S16 O64\n1.0\n9.295784 0.000000 0.000000\n0.000000 9.401463 0.000000\n0.000000 0.000000 13.858718\nLi Fe S O\n16 8 16 64\ndirect\n0.779792 0.966336 0.373963 Li\n0.720208 0.966336 0.873963 Li\n0.045491 0.775473 0.372685 Li\n0.454509 0.775473 0.872685 Li\n0.954509 0.724527 0.872685 Li\n0.545491 0.724527 0.372685 Li\n0.279792 0.533664 0.373963 Li\n0.220208 0.533664 0.873963 Li\n0.779792 0.466336 0.126037 Li\n0.720208 0.466336 0.626037 Li\n0.454509 0.275473 0.627315 Li\n0.045491 0.275473 0.127315 Li\n0.545491 0.224527 0.127315 Li\n0.954509 0.224527 0.627315 Li\n0.220208 0.033664 0.626037 Li\n0.279792 0.033664 0.126037 Li\n0.896916 0.860677 0.123452 Fe\n0.603084 0.860677 0.623452 Fe\n0.396916 0.639323 0.123452 Fe\n0.103084 0.639323 0.623452 Fe\n0.896916 0.360677 0.376548 Fe\n0.603084 0.360677 0.876548 Fe\n0.396916 0.139323 0.376548 Fe\n0.103084 0.139323 0.876548 Fe\n0.930192 0.925783 0.727542 S\n0.569808 0.925783 0.227542 S\n0.312456 0.839207 0.490677 S\n0.187544 0.839207 0.990677 S\n0.812456 0.660793 0.490677 S\n0.687544 0.660793 0.990677 S\n0.069808 0.574217 0.227542 S\n0.430192 0.574217 0.727542 S\n0.569808 0.425783 0.272458 S\n0.930192 0.425783 0.772458 S\n0.312456 0.339207 0.009323 S\n0.187544 0.339207 0.509323 S\n0.812456 0.160793 0.009323 S\n0.687544 0.160793 0.509323 S\n0.430192 0.074217 0.772458 S\n0.069808 0.074217 0.272458 S\n0.299781 0.995951 0.476556 O\n0.200219 0.995951 0.976556 O\n0.002427 0.982274 0.346130 O\n0.497573 0.982274 0.846130 O\n0.537849 0.974656 0.328814 O\n0.962151 0.974656 0.828814 O\n0.769477 0.927536 0.721802 O\n0.730523 0.927536 0.221802 O\n0.268573 0.812129 0.081959 O\n0.231427 0.812129 0.581959 O\n0.034027 0.795199 0.003259 O\n0.465973 0.795199 0.503259 O\n0.985705 0.776869 0.721522 O\n0.514295 0.776869 0.221522 O\n0.255057 0.758354 0.407125 O\n0.244943 0.758354 0.907125 O\n0.755057 0.741646 0.407125 O\n0.744943 0.741646 0.907125 O\n0.014295 0.723131 0.221522 O\n0.485705 0.723131 0.721522 O\n0.965973 0.704801 0.503259 O\n0.534027 0.704801 0.003259 O\n0.768573 0.687871 0.081959 O\n0.731427 0.687871 0.581959 O\n0.230523 0.572464 0.221802 O\n0.269477 0.572464 0.721802 O\n0.462151 0.525344 0.828814 O\n0.037849 0.525344 0.328814 O\n0.502427 0.517726 0.346130 O\n0.997573 0.517726 0.846130 O\n0.799781 0.504049 0.476556 O\n0.700219 0.504049 0.976556 O\n0.299781 0.495951 0.023444 O\n0.200219 0.495951 0.523444 O\n0.497573 0.482274 0.653870 O\n0.002427 0.482274 0.153870 O\n0.537849 0.474656 0.171186 O\n0.962151 0.474656 0.671186 O\n0.730523 0.427536 0.278198 O\n0.769477 0.427536 0.778198 O\n0.268573 0.312129 0.418041 O\n0.231427 0.312129 0.918041 O\n0.465973 0.295199 0.996741 O\n0.034027 0.295199 0.496741 O\n0.514295 0.276869 0.278478 O\n0.985705 0.276869 0.778478 O\n0.255057 0.258354 0.092875 O\n0.244943 0.258354 0.592875 O\n0.755057 0.241646 0.092875 O\n0.744943 0.241646 0.592875 O\n0.485705 0.223131 0.778478 O\n0.014295 0.223131 0.278478 O\n0.534027 0.204801 0.496741 O\n0.965973 0.204801 0.996741 O\n0.768573 0.187871 0.418041 O\n0.731427 0.187871 0.918041 O\n0.269477 0.072464 0.778198 O\n0.230523 0.072464 0.278198 O\n0.462151 0.025344 0.671186 O\n0.037849 0.025344 0.171186 O\n0.997573 0.017726 0.653870 O\n0.502427 0.017726 0.153870 O\n0.799781 0.004049 0.023444 O\n0.700219 0.004049 0.523444 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Li",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-Li-O-S",
"density": 2.872042014550411,
"density_atomic": 0.08586749957458331,
"volume": 1211.1683758727254,
"volume_molar": 7.013294657275135,
"formula_full": "Li16 Fe8 S16 O64",
"formula_reduced": "Li2Fe(SO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -699.00371461,
"energy_per_atom": -6.721189563557692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -636.98771461,
"band_gap": 4.4042,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9999074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.397000Z",
"spacegroup": 61
},
{
"id": "mp-754970",
"created_at": "2022-09-04T14:46:17.175864Z",
"structure_string": "Na8 Cr2 O6\n1.0\n0.000000 5.832269 0.000000\n-5.439684 2.916135 0.212455\n-3.609099 0.000000 8.049572\nNa Cr O\n8 2 6\ndirect\n0.947933 0.781038 0.947465 Na\n0.271030 0.781038 0.447464 Na\n0.847186 0.607139 0.627576 Na\n0.507726 0.382843 0.850477 Na\n0.545676 0.607139 0.127576 Na\n0.109432 0.382843 0.350477 Na\n0.740246 0.219893 0.532805 Na\n0.039861 0.219893 0.032805 Na\n0.329845 0.041685 0.740111 Cr\n0.628470 0.041685 0.240111 Cr\n0.633330 0.706057 0.846548 O\n0.660612 0.706057 0.346548 O\n0.333727 0.350455 0.613209 O\n0.012649 0.125771 0.794178 O\n0.315818 0.350455 0.113209 O\n0.861581 0.125771 0.294178 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Cr",
"O"
],
"chemical_system": "Cr-Na-O",
"density": 2.5407579602133517,
"density_atomic": 0.06376882681972337,
"volume": 250.90629384217056,
"volume_molar": 9.443706369296702,
"formula_full": "Na8 Cr2 O6",
"formula_reduced": "Na4CrO3",
"formula_anonymous": "AB3C4",
"energy": -83.7851725,
"energy_per_atom": -5.23657328125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.6651725,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1767936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.540000Z",
"spacegroup": 9
},
{
"id": "mp-768995",
"created_at": "2022-09-04T14:46:16.378762Z",
"structure_string": "Ba4 Y10 Cl38\n1.0\n9.393370 0.000000 0.000000\n0.000000 7.447655 0.000000\n0.000000 6.905487 30.346428\nBa Y Cl\n4 10 38\ndirect\n0.980832 0.312929 0.206687 Ba\n0.480832 0.687071 0.293313 Ba\n0.519168 0.312929 0.706687 Ba\n0.019168 0.687071 0.793313 Ba\n0.332492 0.428872 0.069135 Y\n0.859317 0.876320 0.635911 Y\n0.500000 0.000000 0.500000 Y\n0.832492 0.571128 0.430865 Y\n0.640683 0.876320 0.135911 Y\n0.000000 0.000000 0.000000 Y\n0.359317 0.123680 0.864089 Y\n0.167508 0.428872 0.569135 Y\n0.140683 0.123680 0.364089 Y\n0.667508 0.571128 0.930865 Y\n0.500000 0.500000 0.000000 Cl\n0.768334 0.659662 0.851165 Cl\n0.662493 0.923097 0.571349 Cl\n0.058605 0.819613 0.696940 Cl\n0.256486 0.852168 0.832426 Cl\n0.678031 0.264165 0.458193 Cl\n0.871033 0.746895 0.965507 Cl\n0.315172 0.338556 0.307062 Cl\n0.535888 0.601577 0.103976 Cl\n0.032406 0.106790 0.584284 Cl\n0.035888 0.398423 0.396024 Cl\n0.815172 0.661444 0.192938 Cl\n0.178031 0.735835 0.041807 Cl\n0.532406 0.893210 0.915716 Cl\n0.371033 0.253105 0.534493 Cl\n0.756486 0.147832 0.667574 Cl\n0.558605 0.180387 0.803060 Cl\n0.731666 0.659662 0.351165 Cl\n0.837507 0.923097 0.071349 Cl\n0.162493 0.076903 0.928651 Cl\n0.268334 0.340338 0.648835 Cl\n0.441395 0.819613 0.196940 Cl\n0.000000 0.500000 0.500000 Cl\n0.243514 0.852168 0.332426 Cl\n0.628967 0.746895 0.465507 Cl\n0.467594 0.106790 0.084284 Cl\n0.821969 0.264165 0.958193 Cl\n0.184828 0.338556 0.807062 Cl\n0.964112 0.601577 0.603976 Cl\n0.967594 0.893210 0.415716 Cl\n0.464112 0.398423 0.896024 Cl\n0.684828 0.661444 0.692938 Cl\n0.128967 0.253105 0.034493 Cl\n0.321969 0.735835 0.541807 Cl\n0.743514 0.147832 0.167574 Cl\n0.941395 0.180387 0.303060 Cl\n0.337507 0.076903 0.428651 Cl\n0.231666 0.340338 0.148835 Cl\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Cl"
],
"chemical_system": "Ba-Cl-Y",
"density": 2.1787944107843935,
"density_atomic": 0.024493722042343395,
"volume": 2122.9929820427155,
"volume_molar": 24.586466481448817,
"formula_full": "Ba4 Y10 Cl38",
"formula_reduced": "Ba2Y5Cl19",
"formula_anonymous": "A2B5C19",
"energy": -282.84833677,
"energy_per_atom": -5.439391091730769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.51633677,
"band_gap": 4.263999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1003059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.684000Z",
"spacegroup": 14
},
{
"id": "mp-1094961",
"created_at": "2022-09-04T14:46:16.387795Z",
"structure_string": "Mg3 Al1\n1.0\n-2.191172 2.191172 4.390664\n2.191172 -2.191172 4.390664\n2.191172 2.191172 -4.390664\nMg Al\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Al"
],
"chemical_system": "Al-Mg",
"density": 1.9672357294747789,
"density_atomic": 0.04743696084417667,
"volume": 84.32243400118743,
"volume_molar": 12.695039169524017,
"formula_full": "Mg3 Al1",
"formula_reduced": "Mg3Al",
"formula_anonymous": "AB3",
"energy": -8.47889765,
"energy_per_atom": -2.1197244125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.47889765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.176000Z",
"spacegroup": 139
}
]
}