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=12117",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12115",
"results": [
{
"id": "mp-1182162",
"created_at": "2022-09-04T14:45:56.577451Z",
"structure_string": "Ba2 Cd2 Cl8 O8\n1.0\n7.171624 0.000000 0.000000\n-1.629618 8.608228 0.000000\n-1.951551 -2.542344 8.202824\nBa Cd Cl O\n2 2 8 8\ndirect\n0.759051 0.239290 0.238792 Ba\n0.240949 0.760710 0.761208 Ba\n0.254854 0.427884 0.076660 Cd\n0.745146 0.572116 0.923340 Cd\n0.859192 0.300133 0.935585 Cl\n0.140808 0.699867 0.064415 Cl\n0.649645 0.552841 0.198483 Cl\n0.350355 0.447159 0.801517 Cl\n0.184844 0.447789 0.362467 Cl\n0.815156 0.552211 0.637533 Cl\n0.318054 0.130973 0.035736 Cl\n0.681946 0.869027 0.964264 Cl\n0.924962 0.133887 0.581891 O\n0.075038 0.866113 0.418109 O\n0.084927 0.962343 0.337401 O\n0.915073 0.037657 0.662599 O\n0.480649 0.206894 0.495239 O\n0.519351 0.793106 0.504761 O\n0.537899 0.853036 0.394538 O\n0.462101 0.146964 0.605462 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Cd",
"Cl",
"O"
],
"chemical_system": "Ba-Cd-Cl-O",
"density": 2.987570685412538,
"density_atomic": 0.039494382594094414,
"volume": 506.4011306506813,
"volume_molar": 15.248094449007766,
"formula_full": "Ba2 Cd2 Cl8 O8",
"formula_reduced": "BaCd(ClO)4",
"formula_anonymous": "ABC4D4",
"energy": -81.5004458,
"energy_per_atom": -4.07502229,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.2124458,
"band_gap": 0.2090999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0007636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.261000Z",
"spacegroup": 2
},
{
"id": "mp-1110970",
"created_at": "2022-09-04T14:45:56.578937Z",
"structure_string": "Cs2 Li1 Ta1 F6\n1.0\n6.233653 -0.000000 -0.000000\n3.116827 5.398502 -0.000000\n3.116827 1.799501 5.089756\nCs Li Ta F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.240692 0.759308 0.240692 F\n0.759308 0.759308 0.240692 F\n0.759308 0.240692 0.759308 F\n0.759308 0.240692 0.240692 F\n0.240692 0.759308 0.759308 F\n0.240692 0.240692 0.759308 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Ta",
"F"
],
"chemical_system": "Cs-F-Li-Ta",
"density": 5.503609908744653,
"density_atomic": 0.05838309943503595,
"volume": 171.2824446932147,
"volume_molar": 10.314869916594539,
"formula_full": "Cs2 Li1 Ta1 F6",
"formula_reduced": "Cs2LiTaF6",
"formula_anonymous": "ABC2D6",
"energy": -56.3238216,
"energy_per_atom": -5.632382160000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.5518216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.078000Z",
"spacegroup": 225
},
{
"id": "mp-1113412",
"created_at": "2022-09-04T14:45:56.583327Z",
"structure_string": "Cs1 Rb2 Au1 Cl6\n1.0\n0.000000 5.693625 5.693625\n5.693625 0.000000 5.693625\n5.693625 5.693625 0.000000\nCs Rb Au Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Au\n0.778838 0.221162 0.221162 Cl\n0.221162 0.221162 0.778838 Cl\n0.221162 0.778838 0.778838 Cl\n0.221162 0.778838 0.221162 Cl\n0.778838 0.221162 0.778838 Cl\n0.778838 0.778838 0.221162 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Cs-Rb",
"density": 3.209682650155462,
"density_atomic": 0.02708965194054992,
"volume": 369.144646891207,
"volume_molar": 22.230410243793447,
"formula_full": "Cs1 Rb2 Au1 Cl6",
"formula_reduced": "CsRb2AuCl6",
"formula_anonymous": "ABC2D6",
"energy": -32.50158886,
"energy_per_atom": -3.250158886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.81758886,
"band_gap": 0.1722,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9966692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.016000Z",
"spacegroup": 225
},
{
"id": "mp-11755",
"created_at": "2022-09-04T14:45:56.583710Z",
"structure_string": "Lu6 Sb2 Mo1\n1.0\n3.995158 -6.919816 0.000000\n3.995158 6.919816 0.000000\n0.000000 0.000000 4.300449\nLu Sb Mo\n6 2 1\ndirect\n0.609028 0.000000 0.500000 Lu\n0.390972 0.390972 0.500000 Lu\n0.000000 0.609028 0.500000 Lu\n0.000000 0.239271 0.000000 Lu\n0.760729 0.760729 0.000000 Lu\n0.239271 0.000000 0.000000 Lu\n0.666667 0.333333 0.000000 Sb\n0.333333 0.666667 0.000000 Sb\n0.000000 0.000000 0.500000 Mo\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Lu",
"Sb",
"Mo"
],
"chemical_system": "Lu-Mo-Sb",
"density": 9.701992865687286,
"density_atomic": 0.03785037670280198,
"volume": 237.77834684889015,
"volume_molar": 15.910385271156878,
"formula_full": "Lu6 Sb2 Mo1",
"formula_reduced": "Lu6Sb2Mo",
"formula_anonymous": "AB2C6",
"energy": -51.00667379000001,
"energy_per_atom": -5.667408198888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.00667379000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.888000Z",
"spacegroup": 189
},
{
"id": "mp-768469",
"created_at": "2022-09-04T14:45:56.588861Z",
"structure_string": "Tm6 Ga6 O18\n1.0\n3.014764 -5.221725 0.000000\n3.014764 5.221725 0.000000\n0.000000 0.000000 11.669741\nTm Ga O\n6 6 18\ndirect\n0.333333 0.666667 0.233704 Tm\n0.000000 0.000000 0.275141 Tm\n0.000000 0.000000 0.775141 Tm\n0.333333 0.666667 0.733704 Tm\n0.666667 0.333333 0.733704 Tm\n0.666667 0.333333 0.233704 Tm\n0.000000 0.665831 0.500805 Ga\n0.000000 0.334169 0.000805 Ga\n0.334169 0.334169 0.500805 Ga\n0.334169 0.000000 0.000805 Ga\n0.665831 0.665831 0.000805 Ga\n0.665831 0.000000 0.500805 Ga\n0.000000 0.693620 0.664941 O\n0.000000 0.640071 0.338064 O\n0.000000 0.359929 0.838064 O\n0.000000 0.306380 0.164941 O\n0.333333 0.666667 0.021760 O\n0.000000 0.000000 0.476399 O\n0.000000 0.000000 0.976399 O\n0.333333 0.666667 0.521760 O\n0.306380 0.306380 0.664941 O\n0.359929 0.359929 0.338064 O\n0.306380 0.000000 0.164941 O\n0.640071 0.640071 0.838064 O\n0.693620 0.693620 0.164941 O\n0.359929 0.000000 0.838064 O\n0.666667 0.333333 0.521760 O\n0.666667 0.333333 0.021760 O\n0.640071 0.000000 0.338064 O\n0.693620 0.000000 0.664941 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Tm",
"Ga",
"O"
],
"chemical_system": "Ga-O-Tm",
"density": 7.773237920100209,
"density_atomic": 0.08165122879067616,
"volume": 367.4163934128782,
"volume_molar": 7.375444128879631,
"formula_full": "Tm6 Ga6 O18",
"formula_reduced": "TmGaO3",
"formula_anonymous": "ABC3",
"energy": -230.228531,
"energy_per_atom": -7.674284366666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.862531,
"band_gap": 2.922,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.020000Z",
"spacegroup": 185
},
{
"id": "mp-1185976",
"created_at": "2022-09-04T14:45:56.613221Z",
"structure_string": "Mn1 Al2 Tc1\n1.0\n0.000000 3.035861 3.035861\n3.035861 0.000000 3.035861\n3.035861 3.035861 0.000000\nMn Al Tc\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Al",
"Tc"
],
"chemical_system": "Al-Mn-Tc",
"density": 6.139546582560887,
"density_atomic": 0.07147996751761605,
"volume": 55.95973443908198,
"volume_molar": 8.424934942109283,
"formula_full": "Mn1 Al2 Tc1",
"formula_reduced": "MnAl2Tc",
"formula_anonymous": "ABC2",
"energy": -28.27823551,
"energy_per_atom": -7.0695588775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.27823551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2018046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.767000Z",
"spacegroup": 225
},
{
"id": "mp-1220848",
"created_at": "2022-09-04T14:45:56.617780Z",
"structure_string": "Nd12 Ni28 P20\n1.0\n3.923499 0.000000 0.000000\n0.000000 16.555055 0.000000\n0.000000 8.266809 14.368757\nNd Ni P\n12 28 20\ndirect\n0.000000 0.383838 0.440781 Nd\n0.000000 0.441063 0.175853 Nd\n0.000000 0.175146 0.384058 Nd\n0.500000 0.616385 0.558413 Nd\n0.500000 0.559108 0.824812 Nd\n0.500000 0.824575 0.616369 Nd\n0.000000 0.119593 0.646972 Nd\n0.000000 0.646604 0.233862 Nd\n0.000000 0.235855 0.120337 Nd\n0.500000 0.878465 0.355309 Nd\n0.500000 0.354279 0.765288 Nd\n0.500000 0.766129 0.880129 Nd\n0.000000 0.300338 0.656498 Ni\n0.000000 0.657816 0.042641 Ni\n0.000000 0.041537 0.301928 Ni\n0.500000 0.696441 0.346670 Ni\n0.500000 0.344088 0.957792 Ni\n0.500000 0.956788 0.696797 Ni\n0.000000 0.932524 0.825993 Ni\n0.000000 0.825411 0.241850 Ni\n0.000000 0.248532 0.926310 Ni\n0.500000 0.074219 0.175344 Ni\n0.500000 0.176220 0.751375 Ni\n0.500000 0.750312 0.073803 Ni\n0.000000 0.986955 0.565610 Ni\n0.000000 0.565590 0.447222 Ni\n0.000000 0.446746 0.986697 Ni\n0.500000 0.013530 0.432962 Ni\n0.500000 0.433635 0.552848 Ni\n0.500000 0.553821 0.013972 Ni\n0.000000 0.716771 0.774096 Ni\n0.000000 0.774152 0.508930 Ni\n0.000000 0.509912 0.716201 Ni\n0.500000 0.284145 0.225711 Ni\n0.500000 0.225707 0.491180 Ni\n0.500000 0.490912 0.283364 Ni\n0.000000 0.088511 0.058683 Ni\n0.500000 0.941216 0.149612 Ni\n0.500000 0.149956 0.910298 Ni\n0.500000 0.905310 0.937867 Ni\n0.000000 0.667079 0.666371 P\n0.500000 0.333280 0.333455 P\n0.000000 0.819641 0.982644 P\n0.000000 0.978313 0.202299 P\n0.000000 0.198190 0.817891 P\n0.500000 0.182070 0.021107 P\n0.500000 0.019048 0.795215 P\n0.500000 0.795343 0.186061 P\n0.000000 0.872649 0.723104 P\n0.000000 0.723112 0.404397 P\n0.000000 0.405724 0.871451 P\n0.500000 0.128723 0.277132 P\n0.500000 0.277277 0.594801 P\n0.500000 0.594462 0.128494 P\n0.000000 0.608886 0.928982 P\n0.000000 0.928703 0.462630 P\n0.000000 0.462661 0.608807 P\n0.500000 0.392363 0.071077 P\n0.500000 0.070797 0.538031 P\n0.500000 0.537745 0.390914 P\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"P"
],
"chemical_system": "Nd-Ni-P",
"density": 7.105774663488681,
"density_atomic": 0.06428769816279047,
"volume": 933.3045312661051,
"volume_molar": 9.36748543205051,
"formula_full": "Nd12 Ni28 P20",
"formula_reduced": "Nd3Ni7P5",
"formula_anonymous": "A3B5C7",
"energy": -382.9258561,
"energy_per_atom": -6.382097601666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.9258561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.355000Z",
"spacegroup": 6
},
{
"id": "mp-771969",
"created_at": "2022-09-04T14:45:56.618708Z",
"structure_string": "Li4 Cu2 C2 S2 O14\n1.0\n6.504044 0.000000 0.000000\n0.000000 5.002794 0.000000\n0.000000 0.440005 8.463955\nLi Cu C S O\n4 2 2 2 14\ndirect\n0.015305 0.775693 0.788788 Li\n0.484695 0.775693 0.788788 Li\n0.515305 0.224307 0.211212 Li\n0.984695 0.224307 0.211212 Li\n0.250000 0.231717 0.645261 Cu\n0.750000 0.768283 0.354739 Cu\n0.250000 0.278193 0.940409 C\n0.750000 0.721807 0.059591 C\n0.750000 0.284039 0.581018 S\n0.250000 0.715961 0.418982 S\n0.750000 0.727318 0.909815 O\n0.250000 0.055276 0.863281 O\n0.250000 0.496732 0.851199 O\n0.932749 0.184000 0.669760 O\n0.567251 0.184000 0.669760 O\n0.250000 0.807221 0.583415 O\n0.750000 0.587363 0.570190 O\n0.250000 0.412637 0.429810 O\n0.750000 0.192779 0.416585 O\n0.432749 0.816000 0.330240 O\n0.067251 0.816000 0.330240 O\n0.750000 0.503268 0.148801 O\n0.750000 0.944724 0.136719 O\n0.250000 0.272682 0.090185 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Cu",
"C",
"S",
"O"
],
"chemical_system": "C-Cu-Li-O-S",
"density": 2.81575984624645,
"density_atomic": 0.08714486573022394,
"volume": 275.4034881905409,
"volume_molar": 6.910494048660145,
"formula_full": "Li4 Cu2 C2 S2 O14",
"formula_reduced": "Li2CuCSO7",
"formula_anonymous": "ABCD2E7",
"energy": -156.73404585,
"energy_per_atom": -6.53058524375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.11604585,
"band_gap": 0.1280999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0012029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.138000Z",
"spacegroup": 11
},
{
"id": "mp-1228152",
"created_at": "2022-09-04T14:45:56.620796Z",
"structure_string": "Ba4 Y2 Cu5 Pd1 O14\n1.0\n0.000000 3.942259 11.913469\n3.857897 0.000000 11.913469\n3.857897 3.942259 0.000000\nBa Y Cu Pd O\n4 2 5 1 14\ndirect\n0.092186 0.092186 0.407814 Ba\n0.592186 0.592186 0.907814 Ba\n0.407814 0.407814 0.092186 Ba\n0.907814 0.907814 0.592186 Ba\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.678473 0.678473 0.321527 Cu\n0.178304 0.178304 0.821696 Cu\n0.821696 0.821696 0.178304 Cu\n0.321527 0.321527 0.678473 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Pd\n0.584786 0.584786 0.415214 O\n0.080116 0.080116 0.919884 O\n0.919884 0.919884 0.080116 O\n0.415214 0.415214 0.584786 O\n0.240322 0.759678 0.240322 O\n0.759678 0.240322 0.759678 O\n0.439310 0.940730 0.560690 O\n0.940730 0.439310 0.059270 O\n0.560690 0.059270 0.439310 O\n0.059270 0.560690 0.940730 O\n0.940429 0.439153 0.560847 O\n0.439153 0.940429 0.059571 O\n0.059571 0.560847 0.439153 O\n0.560847 0.059571 0.940429 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Cu",
"Pd",
"O"
],
"chemical_system": "Ba-Cu-O-Pd-Y",
"density": 6.301882523407566,
"density_atomic": 0.07174792268011491,
"volume": 362.3798296700506,
"volume_molar": 8.393470549453342,
"formula_full": "Ba4 Y2 Cu5 Pd1 O14",
"formula_reduced": "Ba4Y2Cu5PdO14",
"formula_anonymous": "AB2C4D5E14",
"energy": -171.86654817,
"energy_per_atom": -6.610251852692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.24854817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6382515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.483000Z",
"spacegroup": 69
},
{
"id": "mp-1246953",
"created_at": "2022-09-04T14:45:56.623532Z",
"structure_string": "Na4 Cd4 N4\n1.0\n7.954960 0.000000 0.000000\n0.000000 4.009694 0.000000\n0.000000 0.000000 6.169827\nNa Cd N\n4 4 4\ndirect\n0.606980 0.250000 0.859503 Na\n0.106980 0.250000 0.640497 Na\n0.393020 0.750000 0.140497 Na\n0.893020 0.750000 0.359503 Na\n0.633411 0.250000 0.393231 Cd\n0.133411 0.250000 0.106769 Cd\n0.366589 0.750000 0.606769 Cd\n0.866589 0.750000 0.893231 Cd\n0.838706 0.250000 0.123878 N\n0.338706 0.250000 0.376122 N\n0.161294 0.750000 0.876122 N\n0.661294 0.750000 0.623878 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Cd",
"N"
],
"chemical_system": "Cd-N-Na",
"density": 5.042654122192929,
"density_atomic": 0.060976013618348965,
"volume": 196.79869653513964,
"volume_molar": 9.87624543265946,
"formula_full": "Na4 Cd4 N4",
"formula_reduced": "NaCdN",
"formula_anonymous": "ABC",
"energy": -39.78027908,
"energy_per_atom": -3.3150232566666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.33627908,
"band_gap": 0.2062999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.108000Z",
"spacegroup": 62
},
{
"id": "mp-1185570",
"created_at": "2022-09-04T14:45:56.625699Z",
"structure_string": "Mg149 Pb1\n1.0\n13.804672 -7.970134 0.000000\n0.000000 15.940270 -0.000000\n0.000000 0.000000 15.556932\nMg Pb\n149 1\ndirect\n0.203168 0.000686 -0.000000 Mg\n0.797518 0.000686 -0.000000 Mg\n0.799788 0.200212 -0.000000 Mg\n0.400425 0.200212 -0.000000 Mg\n0.600070 0.200140 -0.000000 Mg\n0.999314 0.202482 -0.000000 Mg\n0.203168 0.202482 -0.000000 Mg\n0.199893 0.399787 -0.000000 Mg\n0.600070 0.399929 -0.000000 Mg\n0.799860 0.399930 -0.000000 Mg\n0.400744 0.400850 -0.000000 Mg\n0.000105 0.400850 -0.000000 Mg\n0.599150 0.599256 -0.000000 Mg\n0.000105 0.599256 -0.000000 Mg\n0.799788 0.599575 -0.000000 Mg\n0.400015 0.599985 -0.000000 Mg\n0.199970 0.599985 -0.000000 Mg\n0.999314 0.796832 -0.000000 Mg\n0.797518 0.796833 -0.000000 Mg\n0.400015 0.800030 -0.000000 Mg\n0.199893 0.800106 -0.000000 Mg\n0.600212 0.800107 -0.000000 Mg\n0.400744 0.999895 -0.000000 Mg\n0.599150 0.999895 -0.000000 Mg\n0.466797 0.133322 0.166486 Mg\n0.666525 0.133323 0.166486 Mg\n0.466797 0.333475 0.166486 Mg\n0.866677 0.333475 0.166486 Mg\n0.866677 0.533203 0.166486 Mg\n0.666525 0.533203 0.166486 Mg\n0.666666 0.333333 0.166674 Mg\n0.066520 0.333437 0.166592 Mg\n0.266918 0.333437 0.166592 Mg\n0.066520 0.733083 0.166592 Mg\n0.666563 0.733083 0.166592 Mg\n0.666563 0.933480 0.166592 Mg\n0.266918 0.933481 0.166592 Mg\n0.266664 0.533329 0.166772 Mg\n0.266664 0.733335 0.166772 Mg\n0.466670 0.733335 0.166772 Mg\n0.466592 0.533408 0.166647 Mg\n0.066817 0.533409 0.166647 Mg\n0.466592 0.933183 0.166647 Mg\n0.866390 0.133610 0.167157 Mg\n0.267219 0.133610 0.167157 Mg\n0.866390 0.732781 0.167157 Mg\n0.067465 0.134930 0.169277 Mg\n0.865070 0.932535 0.169277 Mg\n0.067465 0.932535 0.169277 Mg\n0.199958 0.399915 0.333128 Mg\n0.600086 0.800042 0.333128 Mg\n0.199958 0.800042 0.333128 Mg\n0.400222 0.200111 0.333196 Mg\n0.799889 0.200111 0.333196 Mg\n0.799889 0.599778 0.333196 Mg\n0.600074 0.200150 0.333152 Mg\n0.600074 0.399925 0.333152 Mg\n0.799851 0.399926 0.333152 Mg\n0.600062 0.000098 0.333335 Mg\n0.400036 0.000098 0.333335 Mg\n0.999902 0.399938 0.333335 Mg\n0.400036 0.399938 0.333335 Mg\n0.999902 0.599964 0.333335 Mg\n0.600062 0.599964 0.333335 Mg\n0.399968 0.600032 0.333334 Mg\n0.200064 0.600032 0.333334 Mg\n0.399968 0.799936 0.333334 Mg\n0.000000 0.000000 0.333875 Mg\n0.200172 0.000183 0.334084 Mg\n0.800010 0.000183 0.334084 Mg\n0.999818 0.199990 0.334084 Mg\n0.200172 0.199991 0.334084 Mg\n0.800010 0.799828 0.334084 Mg\n0.999818 0.799828 0.334084 Mg\n0.066628 0.133255 0.500000 Mg\n0.466767 0.133251 0.500000 Mg\n0.666484 0.133251 0.500000 Mg\n0.266674 0.133337 0.500000 Mg\n0.866663 0.133337 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066621 0.333362 0.500000 Mg\n0.266739 0.333362 0.500000 Mg\n0.466767 0.333516 0.500000 Mg\n0.866749 0.333516 0.500000 Mg\n0.866749 0.533232 0.500000 Mg\n0.666484 0.533232 0.500000 Mg\n0.466676 0.533323 0.500000 Mg\n0.066648 0.533324 0.500000 Mg\n0.266580 0.533160 0.500000 Mg\n0.866663 0.733326 0.500000 Mg\n0.466840 0.733420 0.500000 Mg\n0.266580 0.733420 0.500000 Mg\n0.066621 0.733261 0.500000 Mg\n0.666638 0.733261 0.500000 Mg\n0.466676 0.933352 0.500000 Mg\n0.266739 0.933378 0.500000 Mg\n0.666638 0.933378 0.500000 Mg\n0.866746 0.933373 0.500000 Mg\n0.066628 0.933373 0.500000 Mg\n0.200172 0.000183 0.665916 Mg\n0.800010 0.000183 0.665916 Mg\n0.999818 0.199990 0.665916 Mg\n0.200172 0.199991 0.665916 Mg\n0.800010 0.799828 0.665916 Mg\n0.999818 0.799828 0.665916 Mg\n0.000000 0.000000 0.666125 Mg\n0.399968 0.600032 0.666666 Mg\n0.200064 0.600032 0.666666 Mg\n0.399968 0.799936 0.666666 Mg\n0.600062 0.000098 0.666665 Mg\n0.400036 0.000098 0.666665 Mg\n0.999902 0.399938 0.666665 Mg\n0.400036 0.399938 0.666665 Mg\n0.999902 0.599964 0.666665 Mg\n0.600062 0.599964 0.666665 Mg\n0.600074 0.200150 0.666848 Mg\n0.600074 0.399925 0.666848 Mg\n0.799851 0.399926 0.666848 Mg\n0.400222 0.200111 0.666804 Mg\n0.799889 0.200111 0.666804 Mg\n0.799889 0.599778 0.666804 Mg\n0.199958 0.399915 0.666872 Mg\n0.600086 0.800042 0.666872 Mg\n0.199958 0.800042 0.666872 Mg\n0.067465 0.134930 0.830723 Mg\n0.865070 0.932535 0.830723 Mg\n0.067465 0.932535 0.830723 Mg\n0.866390 0.133610 0.832843 Mg\n0.267219 0.133610 0.832843 Mg\n0.866390 0.732781 0.832843 Mg\n0.466592 0.533408 0.833353 Mg\n0.066817 0.533409 0.833353 Mg\n0.466592 0.933183 0.833353 Mg\n0.266664 0.533329 0.833227 Mg\n0.266664 0.733335 0.833227 Mg\n0.466670 0.733335 0.833227 Mg\n0.066520 0.333437 0.833408 Mg\n0.266918 0.333437 0.833408 Mg\n0.066520 0.733083 0.833408 Mg\n0.666563 0.733083 0.833408 Mg\n0.666563 0.933480 0.833408 Mg\n0.266918 0.933481 0.833408 Mg\n0.666666 0.333333 0.833326 Mg\n0.466797 0.133322 0.833514 Mg\n0.666525 0.133323 0.833514 Mg\n0.466797 0.333475 0.833514 Mg\n0.866677 0.333475 0.833514 Mg\n0.866677 0.533203 0.833514 Mg\n0.666525 0.533203 0.833514 Mg\n0.000000 0.000000 -0.000000 Pb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pb"
],
"chemical_system": "Mg-Pb",
"density": 1.857156394714898,
"density_atomic": 0.04381729264337203,
"volume": 3423.305981518454,
"volume_molar": 13.74375365683606,
"formula_full": "Mg149 Pb1",
"formula_reduced": "Mg149Pb",
"formula_anonymous": "AB149",
"energy": -246.49253374,
"energy_per_atom": -1.6432835582666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.49253374,
"band_gap": 0.3828,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.518000Z",
"spacegroup": 187
},
{
"id": "mp-781670",
"created_at": "2022-09-04T14:45:56.639273Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n-5.299681 0.000000 0.000000\n-0.359711 -7.923898 0.000000\n2.404662 2.179090 9.037326\nLi Mn B O\n5 6 6 18\ndirect\n0.472089 0.234787 0.083655 Li\n0.875720 0.082114 0.574112 Li\n0.192343 0.431997 0.246560 Li\n0.805327 0.570896 0.752201 Li\n0.523091 0.763123 0.914173 Li\n0.770957 0.363949 0.386733 Mn\n0.432676 0.034433 0.711734 Mn\n0.893828 0.296648 0.940379 Mn\n0.099975 0.706729 0.059293 Mn\n0.560699 0.957779 0.286511 Mn\n0.222647 0.631953 0.606198 Mn\n0.015333 0.087977 0.173399 B\n0.651467 0.581139 0.158614 B\n0.319073 0.251169 0.492995 B\n0.684926 0.749641 0.515142 B\n0.346945 0.418284 0.839949 B\n0.981484 0.913822 0.823141 B\n0.770108 0.124425 0.203333 O\n0.126369 0.195006 0.109202 O\n0.849007 0.053881 0.773301 O\n0.894663 0.538926 0.130285 O\n0.561044 0.199545 0.462591 O\n0.533505 0.479014 0.222557 O\n0.203792 0.170430 0.571541 O\n0.519636 0.723165 0.111774 O\n0.191365 0.390949 0.438451 O\n0.815357 0.602723 0.556895 O\n0.478239 0.275489 0.887390 O\n0.792659 0.846138 0.444826 O\n0.465088 0.520647 0.776329 O\n0.455192 0.795098 0.558212 O\n0.104053 0.462648 0.869242 O\n0.155617 0.948014 0.212420 O\n0.864196 0.813174 0.888636 O\n0.227183 0.873718 0.797309 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1380065230578897,
"density_atomic": 0.09222305188431404,
"volume": 379.5146580478004,
"volume_molar": 6.529973403563202,
"formula_full": "Li5 Mn6 B6 O18",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -280.45646542000003,
"energy_per_atom": -8.013041869142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.08246542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.9732235,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.426000Z",
"spacegroup": 1
}
]
}