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=12180",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12178",
"results": [
{
"id": "mp-25976",
"created_at": "2022-09-04T14:46:07.973260Z",
"structure_string": "Cu2 P4 O12\n1.0\n4.597153 5.061355 0.000000\n-4.597153 5.061355 0.000000\n0.000000 1.770750 4.618392\nCu P O\n2 4 12\ndirect\n0.126587 0.873413 0.750000 Cu\n0.873413 0.126587 0.250000 Cu\n0.803498 0.620714 0.244139 P\n0.196502 0.379286 0.755861 P\n0.379286 0.196502 0.255861 P\n0.620714 0.803498 0.744139 P\n0.043957 0.209841 0.864976 O\n0.632527 0.676185 0.508728 O\n0.593912 0.126691 0.164975 O\n0.676185 0.632527 0.008728 O\n0.873309 0.406088 0.335025 O\n0.790159 0.956043 0.635024 O\n0.367473 0.323815 0.491272 O\n0.209841 0.043957 0.364976 O\n0.126691 0.593912 0.664975 O\n0.323815 0.367473 0.991272 O\n0.406088 0.873309 0.835025 O\n0.956043 0.790159 0.135024 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P",
"density": 3.422602962588899,
"density_atomic": 0.08375214906879284,
"volume": 214.919858178386,
"volume_molar": 7.190431322608209,
"formula_full": "Cu2 P4 O12",
"formula_reduced": "Cu(PO3)2",
"formula_anonymous": "AB2C6",
"energy": -128.88590903,
"energy_per_atom": -7.160328279444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.64190903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.432000Z",
"spacegroup": 15
},
{
"id": "mp-628618",
"created_at": "2022-09-04T14:46:07.812214Z",
"structure_string": "Ba10 Os6 N2 O36\n1.0\n5.740687 -9.943162 0.000000\n5.740687 9.943162 0.000000\n0.000000 0.000000 7.858766\nBa Os N O\n10 6 2 36\ndirect\n0.720253 0.720253 0.745366 Ba\n0.720253 0.000000 0.245366 Ba\n0.000000 0.279747 0.745366 Ba\n0.279747 0.279747 0.245366 Ba\n0.666667 0.333333 0.506316 Ba\n0.000000 0.720253 0.245366 Ba\n0.279747 0.000000 0.745366 Ba\n0.333333 0.666667 0.506316 Ba\n0.666667 0.333333 0.006316 Ba\n0.333333 0.666667 0.006316 Ba\n0.000000 0.395079 0.294454 Os\n0.604921 0.604921 0.294454 Os\n0.000000 0.604921 0.794454 Os\n0.395079 0.000000 0.294454 Os\n0.604921 0.000000 0.794454 Os\n0.395079 0.395079 0.794454 Os\n0.000000 0.000000 0.461825 N\n0.000000 0.000000 0.961825 N\n0.889536 0.000000 0.959460 O\n0.000000 0.110464 0.459460 O\n0.450325 0.871847 0.264581 O\n0.730615 0.602787 0.441511 O\n0.871847 0.421522 0.764581 O\n0.450325 0.578478 0.764581 O\n0.693813 0.000000 0.613717 O\n0.000000 0.889536 0.959460 O\n0.128153 0.549675 0.764581 O\n0.421522 0.871847 0.764581 O\n0.269385 0.872172 0.441511 O\n0.693813 0.693813 0.113717 O\n0.110464 0.000000 0.459460 O\n0.602787 0.872172 0.941511 O\n0.578478 0.128153 0.264581 O\n0.549675 0.421522 0.264581 O\n0.127828 0.730615 0.941511 O\n0.269385 0.397213 0.941511 O\n0.306187 0.306187 0.613717 O\n0.872172 0.602787 0.941511 O\n0.397213 0.127828 0.441511 O\n0.110464 0.110464 0.959460 O\n0.000000 0.306187 0.113717 O\n0.602787 0.730615 0.441511 O\n0.730615 0.127828 0.941511 O\n0.872172 0.269385 0.441511 O\n0.000000 0.693813 0.613717 O\n0.128153 0.578478 0.264581 O\n0.127828 0.397213 0.441511 O\n0.578478 0.450325 0.764581 O\n0.397213 0.269385 0.941511 O\n0.421522 0.549675 0.264581 O\n0.549675 0.128153 0.764581 O\n0.306187 0.000000 0.113717 O\n0.889536 0.889536 0.459460 O\n0.871847 0.450325 0.264581 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Os",
"N",
"O"
],
"chemical_system": "Ba-N-O-Os",
"density": 5.772206454463526,
"density_atomic": 0.06018953981617634,
"volume": 897.1658558101675,
"volume_molar": 10.00529457176795,
"formula_full": "Ba10 Os6 N2 O36",
"formula_reduced": "Ba5Os3NO18",
"formula_anonymous": "AB3C5D18",
"energy": -400.10688506,
"energy_per_atom": -7.409386760370371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.37488506,
"band_gap": 0.4458999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.790003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.646000Z",
"spacegroup": 185
},
{
"id": "mp-1192821",
"created_at": "2022-09-04T14:46:07.821563Z",
"structure_string": "Na4 Sb4 Br4 O4 F12\n1.0\n-0.177660 0.000000 5.822456\n7.811415 0.000000 -0.533446\n0.000000 12.015960 0.000000\nNa Sb Br O F\n4 4 4 4 12\ndirect\n0.804192 0.002476 0.371056 Na\n0.695808 0.997524 0.871056 Na\n0.195808 0.997524 0.628944 Na\n0.304192 0.002476 0.128944 Na\n0.685448 0.318178 0.596379 Sb\n0.814552 0.681822 0.096379 Sb\n0.314552 0.681822 0.403621 Sb\n0.185448 0.318178 0.903621 Sb\n0.746321 0.478437 0.363072 Br\n0.753679 0.521563 0.863072 Br\n0.253679 0.521563 0.636928 Br\n0.246321 0.478437 0.136928 Br\n0.179929 0.224911 0.250681 O\n0.320071 0.775089 0.750681 O\n0.820071 0.775089 0.749319 O\n0.679929 0.224911 0.249319 O\n0.940959 0.847245 0.214443 F\n0.559041 0.152755 0.714443 F\n0.059041 0.152755 0.785557 F\n0.440959 0.847245 0.285557 F\n0.445845 0.190459 0.506158 F\n0.054155 0.809541 0.006158 F\n0.554155 0.809541 0.493842 F\n0.945845 0.190459 0.993842 F\n0.106986 0.854149 0.455900 F\n0.393014 0.145851 0.955900 F\n0.893014 0.145851 0.544100 F\n0.606986 0.854149 0.044100 F\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Na",
"Sb",
"Br",
"O",
"F"
],
"chemical_system": "Br-F-Na-O-Sb",
"density": 3.6251343971172973,
"density_atomic": 0.051341615876203756,
"volume": 545.3665515225374,
"volume_molar": 11.729550496658975,
"formula_full": "Na4 Sb4 Br4 O4 F12",
"formula_reduced": "NaSbBrOF3",
"formula_anonymous": "ABCDE3",
"energy": -122.98583265,
"energy_per_atom": -4.392351166071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.55783265,
"band_gap": 0.1251,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9969397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.161000Z",
"spacegroup": 14
},
{
"id": "mp-1201016",
"created_at": "2022-09-04T14:46:07.826081Z",
"structure_string": "Cs36 Fe8 Se28\n1.0\n14.348398 0.000000 0.000000\n0.000000 14.348398 0.000000\n0.000000 0.000000 14.348398\nCs Fe Se\n36 8 28\ndirect\n0.201621 0.167108 0.502131 Cs\n0.497869 0.701621 0.332892 Cs\n0.667108 0.997869 0.798379 Cs\n0.701621 0.332892 0.497869 Cs\n0.997869 0.798379 0.667108 Cs\n0.167108 0.502131 0.201621 Cs\n0.798379 0.667108 0.997869 Cs\n0.502131 0.201621 0.167108 Cs\n0.332892 0.497869 0.701621 Cs\n0.298379 0.832892 0.002131 Cs\n0.002131 0.298379 0.832892 Cs\n0.832892 0.002131 0.298379 Cs\n0.707147 0.823270 0.542915 Cs\n0.457085 0.207147 0.676730 Cs\n0.323270 0.957085 0.292853 Cs\n0.207147 0.676730 0.457085 Cs\n0.957085 0.292853 0.323270 Cs\n0.823270 0.542915 0.707147 Cs\n0.292853 0.323270 0.957085 Cs\n0.542915 0.707147 0.823270 Cs\n0.676730 0.457085 0.207147 Cs\n0.792853 0.176730 0.042915 Cs\n0.042915 0.792853 0.176730 Cs\n0.176730 0.042915 0.792853 Cs\n0.082794 0.582794 0.917206 Cs\n0.582794 0.917206 0.082794 Cs\n0.917206 0.082794 0.582794 Cs\n0.417206 0.417206 0.417206 Cs\n0.261498 0.761498 0.738502 Cs\n0.761498 0.738502 0.261498 Cs\n0.738502 0.261498 0.761498 Cs\n0.238502 0.238502 0.238502 Cs\n0.441386 0.941386 0.558614 Cs\n0.941386 0.558614 0.441386 Cs\n0.558614 0.441386 0.941386 Cs\n0.058614 0.058614 0.058614 Cs\n0.929429 0.429429 0.070571 Fe\n0.429429 0.070571 0.929429 Fe\n0.070571 0.929429 0.429429 Fe\n0.570571 0.570571 0.570571 Fe\n0.600190 0.100190 0.399810 Fe\n0.100190 0.399810 0.600190 Fe\n0.399810 0.600190 0.100190 Fe\n0.899810 0.899810 0.899810 Fe\n0.662472 0.088133 0.558740 Se\n0.441260 0.162472 0.411867 Se\n0.588133 0.941260 0.337528 Se\n0.162472 0.411867 0.441260 Se\n0.941260 0.337528 0.588133 Se\n0.088133 0.558740 0.662472 Se\n0.337528 0.588133 0.941260 Se\n0.558740 0.662472 0.088133 Se\n0.411867 0.441260 0.162472 Se\n0.837528 0.911867 0.058740 Se\n0.058740 0.837528 0.911867 Se\n0.911867 0.058740 0.837528 Se\n0.182506 0.922920 0.552098 Se\n0.447902 0.682506 0.577080 Se\n0.422920 0.947902 0.817494 Se\n0.682506 0.577080 0.447902 Se\n0.947902 0.817494 0.422920 Se\n0.922920 0.552098 0.182506 Se\n0.817494 0.422920 0.947902 Se\n0.552098 0.182506 0.922920 Se\n0.577080 0.447902 0.682506 Se\n0.317494 0.077080 0.052098 Se\n0.052098 0.317494 0.077080 Se\n0.077080 0.052098 0.317494 Se\n0.701002 0.201002 0.298998 Se\n0.201002 0.298998 0.701002 Se\n0.298998 0.701002 0.201002 Se\n0.798998 0.798998 0.798998 Se\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"Se"
],
"chemical_system": "Cs-Fe-Se",
"density": 4.183524403091198,
"density_atomic": 0.024373744380668198,
"volume": 2953.9983219445803,
"volume_molar": 24.707491249380634,
"formula_full": "Cs36 Fe8 Se28",
"formula_reduced": "Cs9Fe2Se7",
"formula_anonymous": "A2B7C9",
"energy": -277.82033737,
"energy_per_atom": -3.8586157968055557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.60433737,
"band_gap": 0.6436000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.223000Z",
"spacegroup": 198
},
{
"id": "mp-1096939",
"created_at": "2022-09-04T14:46:07.846424Z",
"structure_string": "Cu2 Ge2 I6\n1.0\n-4.051350 4.051350 5.497113\n4.051350 -4.051350 5.497113\n4.051350 4.051350 -5.497113\nCu Ge I\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.750000 0.750000 0.000000 I\n0.250000 0.250000 0.000000 I\n0.159559 0.659559 0.819119 I\n0.840441 0.340441 0.180881 I\n0.659559 0.840441 0.500000 I\n0.340441 0.159559 0.500000 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"I"
],
"chemical_system": "Cu-Ge-I",
"density": 4.756537728580233,
"density_atomic": 0.02770804066274692,
"volume": 360.9060677265738,
"volume_molar": 21.73427140987521,
"formula_full": "Cu2 Ge2 I6",
"formula_reduced": "CuGeI3",
"formula_anonymous": "ABC3",
"energy": -26.95035615,
"energy_per_atom": -2.695035615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.67635615,
"band_gap": 0.0894999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.311000Z",
"spacegroup": 140
},
{
"id": "mp-12890",
"created_at": "2022-09-04T14:46:07.851376Z",
"structure_string": "Hf2 U6 Sb10\n1.0\n4.614884 -7.993214 0.000000\n4.614884 7.993214 0.000000\n0.000000 0.000000 6.181568\nHf U Sb\n2 6 10\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.387304 0.000000 0.750000 U\n0.387304 0.387304 0.250000 U\n0.000000 0.612696 0.250000 U\n0.000000 0.387304 0.750000 U\n0.612696 0.612696 0.750000 U\n0.612696 0.000000 0.250000 U\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.000000 Sb\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.000000 Sb\n0.730026 0.000000 0.750000 Sb\n0.730026 0.730026 0.250000 Sb\n0.000000 0.269974 0.250000 Sb\n0.000000 0.730026 0.750000 Sb\n0.269974 0.000000 0.250000 Sb\n0.269974 0.269974 0.750000 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Hf",
"U",
"Sb"
],
"chemical_system": "Hf-Sb-U",
"density": 10.93346697341163,
"density_atomic": 0.03946950038202931,
"volume": 456.0483367100209,
"volume_molar": 15.257707094620118,
"formula_full": "Hf2 U6 Sb10",
"formula_reduced": "HfU3Sb5",
"formula_anonymous": "AB3C5",
"energy": -138.08336122999998,
"energy_per_atom": -7.67129784611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.16336123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.444194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.364000Z",
"spacegroup": 193
},
{
"id": "mp-1206724",
"created_at": "2022-09-04T14:46:07.859471Z",
"structure_string": "Li2 As6\n1.0\n2.105621 -3.647043 0.000000\n2.105621 3.647043 0.000000\n0.000000 0.000000 9.731571\nLi As\n2 6\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.571819 As\n0.666667 0.333333 0.428181 As\n0.666667 0.333333 0.071819 As\n0.333333 0.666667 0.928181 As\n0.000000 0.000000 0.250000 As\n0.000000 0.000000 0.750000 As\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"As"
],
"chemical_system": "As-Li",
"density": 5.14851473299867,
"density_atomic": 0.053524910360925805,
"volume": 149.4631181267732,
"volume_molar": 11.251099197349198,
"formula_full": "Li2 As6",
"formula_reduced": "LiAs3",
"formula_anonymous": "AB3",
"energy": -31.38087272,
"energy_per_atom": -3.92260909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.38087272,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.108000Z",
"spacegroup": 194
},
{
"id": "mp-1246677",
"created_at": "2022-09-04T14:46:07.867181Z",
"structure_string": "Y2 Mg2 Mn2 S8\n1.0\n6.735910 -0.000602 3.889229\n2.306493 6.149832 3.782266\n0.117640 -0.047919 7.574707\nY Mg Mn S\n2 2 2 8\ndirect\n0.500114 0.499872 0.500068 Y\n0.999947 0.499844 0.500082 Y\n0.875790 0.874148 0.874329 Mg\n0.124187 0.125967 0.125602 Mg\n0.500235 0.499863 0.999859 Mn\n0.499919 0.000013 0.499991 Mn\n0.714525 0.755744 0.755794 S\n0.270747 0.232788 0.725693 S\n0.270719 0.725804 0.232835 S\n0.725957 0.244234 0.244266 S\n0.729051 0.274479 0.767311 S\n0.274016 0.755782 0.755717 S\n0.285489 0.244296 0.244198 S\n0.729306 0.767161 0.274255 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Mn",
"S"
],
"chemical_system": "Mg-Mn-S-Y",
"density": 3.157471046828543,
"density_atomic": 0.044905246744831956,
"volume": 311.7675776185603,
"volume_molar": 13.410773120165686,
"formula_full": "Y2 Mg2 Mn2 S8",
"formula_reduced": "YMgMnS4",
"formula_anonymous": "ABCD4",
"energy": -89.29660681,
"energy_per_atom": -6.378329057857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.27260681,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.115000Z",
"spacegroup": 74
},
{
"id": "mp-1104611",
"created_at": "2022-09-04T14:46:09.220984Z",
"structure_string": "Gd6 C2 I6\n1.0\n0.000000 3.951615 0.000000\n0.003631 0.000000 8.783555\n11.884391 0.000000 -0.464530\nGd C I\n6 2 6\ndirect\n0.250000 0.918033 0.599927 Gd\n0.750000 0.081967 0.400073 Gd\n0.250000 0.885083 0.180402 Gd\n0.750000 0.114917 0.819598 Gd\n0.250000 0.297134 0.616659 Gd\n0.750000 0.702866 0.383341 Gd\n0.250000 0.879849 0.383368 C\n0.750000 0.120151 0.616632 C\n0.250000 0.854446 0.876532 I\n0.750000 0.145554 0.123468 I\n0.250000 0.380575 0.875660 I\n0.750000 0.619425 0.124340 I\n0.250000 0.383097 0.364532 I\n0.750000 0.616903 0.635468 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Gd",
"C",
"I"
],
"chemical_system": "C-Gd-I",
"density": 6.959886940625042,
"density_atomic": 0.03393900737088575,
"volume": 412.50469841406624,
"volume_molar": 17.74400970007754,
"formula_full": "Gd6 C2 I6",
"formula_reduced": "Gd3CI3",
"formula_anonymous": "AB3C3",
"energy": -128.74289215,
"energy_per_atom": -9.195920867857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.46889215,
"band_gap": 0.0610999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.595000Z",
"spacegroup": 11
},
{
"id": "mp-774303",
"created_at": "2022-09-04T14:46:07.817599Z",
"structure_string": "Li12 Mn10 Fe2 B12 O36\n1.0\n12.739687 0.000000 0.000000\n0.000000 8.264851 0.000000\n0.000000 4.131084 7.170211\nLi Mn Fe B O\n12 10 2 12 36\ndirect\n0.500000 0.982427 0.301339 Li\n0.249830 0.982085 0.301459 Li\n0.000000 0.981783 0.302005 Li\n0.750170 0.982085 0.301459 Li\n0.500000 0.301386 0.715863 Li\n0.750193 0.301047 0.716235 Li\n0.000000 0.301594 0.716053 Li\n0.249807 0.301047 0.716235 Li\n0.750167 0.715524 0.983428 Li\n0.000000 0.715032 0.983825 Li\n0.500000 0.716097 0.982878 Li\n0.249833 0.715524 0.983428 Li\n0.375071 0.359346 0.011967 Mn\n0.874953 0.360190 0.011834 Mn\n0.624929 0.359346 0.011967 Mn\n0.125047 0.360190 0.011834 Mn\n0.875000 0.011954 0.628211 Mn\n0.374961 0.011733 0.628909 Mn\n0.625039 0.011733 0.628909 Mn\n0.125000 0.011954 0.628211 Mn\n0.373805 0.628866 0.359189 Mn\n0.626195 0.628866 0.359189 Mn\n0.875652 0.632667 0.359406 Fe\n0.124348 0.632667 0.359406 Fe\n0.374956 0.000150 0.999909 B\n0.625044 0.000150 0.999909 B\n0.875147 0.997839 0.000454 B\n0.124853 0.997839 0.000454 B\n0.248755 0.666584 0.665594 B\n0.500000 0.666623 0.666528 B\n0.751245 0.666584 0.665594 B\n0.000000 0.667103 0.664517 B\n0.500000 0.333528 0.333351 B\n0.750734 0.334338 0.333566 B\n0.000000 0.335608 0.334169 B\n0.249266 0.334338 0.333566 B\n0.625117 0.922502 0.193304 O\n0.374883 0.922502 0.193304 O\n0.875541 0.916662 0.194863 O\n0.124459 0.916662 0.194863 O\n0.246819 0.580525 0.557835 O\n0.500000 0.580468 0.559048 O\n0.753181 0.580525 0.557835 O\n0.000000 0.581886 0.556075 O\n0.374938 0.193748 0.884148 O\n0.875041 0.191420 0.887435 O\n0.124959 0.191420 0.887435 O\n0.625062 0.193748 0.884148 O\n0.250127 0.860085 0.579842 O\n0.000000 0.860582 0.579755 O\n0.500000 0.860240 0.580365 O\n0.749873 0.860085 0.579842 O\n0.249977 0.559223 0.858997 O\n0.500000 0.559530 0.860004 O\n0.000000 0.558921 0.857990 O\n0.750023 0.559223 0.858997 O\n0.500000 0.250615 0.222346 O\n0.000000 0.253291 0.222082 O\n0.750111 0.251586 0.222199 O\n0.249889 0.251586 0.222199 O\n0.374896 0.884289 0.922121 O\n0.625104 0.884289 0.922121 O\n0.875075 0.883833 0.921061 O\n0.124925 0.883833 0.921061 O\n0.500000 0.527268 0.250758 O\n0.751457 0.527791 0.252100 O\n0.000000 0.528855 0.253857 O\n0.248543 0.527791 0.252100 O\n0.750235 0.222300 0.527182 O\n0.500000 0.222401 0.526952 O\n0.000000 0.222183 0.527740 O\n0.249765 0.222300 0.527182 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.189430891341202,
"density_atomic": 0.09536890012513745,
"volume": 754.9630949452688,
"volume_molar": 6.3145750366189635,
"formula_full": "Li12 Mn10 Fe2 B12 O36",
"formula_reduced": "Li6Mn5Fe(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -568.36061547,
"energy_per_atom": -7.893897437083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.43661547,
"band_gap": 2.6116,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 57.9996962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.387000Z",
"spacegroup": 6
},
{
"id": "mp-1214553",
"created_at": "2022-09-04T14:46:07.818731Z",
"structure_string": "Ba2 Zn1 P2 F1\n1.0\n3.810266 0.000000 0.000000\n0.000000 3.810266 0.000000\n0.000000 0.000000 15.416187\nBa Zn P F\n2 1 2 1\ndirect\n0.500000 0.500000 0.160380 Ba\n0.500000 0.500000 0.839620 Ba\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.643439 P\n0.500000 0.500000 0.356561 P\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"P",
"F"
],
"chemical_system": "Ba-F-P-Zn",
"density": 3.1235814981216845,
"density_atomic": 0.026807955244975173,
"volume": 223.81416057924176,
"volume_molar": 22.464006318157285,
"formula_full": "Ba2 Zn1 P2 F1",
"formula_reduced": "Ba2ZnP2F",
"formula_anonymous": "ABC2D2",
"energy": -20.10880395,
"energy_per_atom": -3.3514673249999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.64680395,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0163355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26Z",
"spacegroup": 123
},
{
"id": "mp-770533",
"created_at": "2022-09-04T14:46:07.832624Z",
"structure_string": "Li24 Mn4 O16\n1.0\n6.703711 -0.000010 4.727722\n-0.000006 6.703669 4.727716\n0.000005 -6.703677 4.727729\nLi Mn O\n24 4 16\ndirect\n0.250010 0.356472 0.106459 Li\n0.250015 0.856470 0.606455 Li\n0.250004 0.106468 0.856467 Li\n0.250002 0.606472 0.356464 Li\n0.750009 0.143535 0.393530 Li\n0.750002 0.643538 0.893534 Li\n0.750013 0.393538 0.643520 Li\n0.750015 0.893535 0.143522 Li\n0.034431 0.624995 0.090562 Li\n0.034435 0.124989 0.590552 Li\n0.034445 0.840589 0.874998 Li\n0.034441 0.340587 0.374992 Li\n0.465595 0.409419 0.874978 Li\n0.465599 0.909409 0.374971 Li\n0.465589 0.624991 0.659403 Li\n0.465585 0.124984 0.159400 Li\n0.534432 0.874989 0.840558 Li\n0.534436 0.374996 0.340560 Li\n0.534436 0.090560 0.624984 Li\n0.534431 0.590571 0.124991 Li\n0.965575 0.659431 0.625000 Li\n0.965579 0.159433 0.125007 Li\n0.965582 0.874993 0.409410 Li\n0.965578 0.374999 0.909420 Li\n0.250010 0.875011 0.125004 Mn\n0.750013 0.625010 0.374996 Mn\n0.250008 0.375003 0.624993 Mn\n0.750010 0.125012 0.875005 Mn\n0.016121 0.603322 0.353336 O\n0.016105 0.103322 0.853328 O\n0.250003 0.119447 0.103321 O\n0.249995 0.619429 0.603321 O\n0.250014 0.353317 0.869409 O\n0.250007 0.853325 0.369433 O\n0.483902 0.369424 0.119413 O\n0.483886 0.869448 0.619430 O\n0.516107 0.130576 0.380565 O\n0.516122 0.630554 0.880549 O\n0.749989 0.380567 0.396670 O\n0.749996 0.880585 0.896670 O\n0.750011 0.146672 0.630572 O\n0.750018 0.646665 0.130547 O\n0.983894 0.896673 0.146670 O\n0.983909 0.396674 0.646678 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.5101222950289057,
"density_atomic": 0.10354820297034828,
"volume": 424.92287396430913,
"volume_molar": 5.8157849071745655,
"formula_full": "Li24 Mn4 O16",
"formula_reduced": "Li6MnO4",
"formula_anonymous": "AB4C6",
"energy": -251.8651797,
"energy_per_atom": -5.724208629545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.2011797,
"band_gap": 2.6186,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.838000Z",
"spacegroup": 137
}
]
}