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=40",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=38",
"results": [
{
"id": "mp-1200143",
"created_at": "2022-09-04T14:46:14.586484Z",
"structure_string": "Pd4 S16 N16\n1.0\n13.437703 0.000000 0.000000\n0.000000 8.471777 0.000000\n0.000000 3.532953 8.414649\nPd S N\n4 16 16\ndirect\n0.356625 0.774313 0.776648 Pd\n0.856625 0.725687 0.223352 Pd\n0.643375 0.225687 0.223352 Pd\n0.143375 0.274313 0.776648 Pd\n0.516047 0.769807 0.853521 S\n0.016047 0.730193 0.146479 S\n0.483953 0.230193 0.146479 S\n0.983953 0.269807 0.853521 S\n0.399115 0.804525 0.529312 S\n0.899115 0.695475 0.470688 S\n0.600885 0.195475 0.470688 S\n0.100885 0.304525 0.529312 S\n0.195341 0.798377 0.534073 S\n0.695341 0.701623 0.465927 S\n0.804659 0.201623 0.465927 S\n0.304659 0.298377 0.534073 S\n0.404384 0.734014 0.115542 S\n0.904384 0.765986 0.884458 S\n0.595616 0.265986 0.884458 S\n0.095616 0.234014 0.115542 S\n0.295996 0.812590 0.431767 N\n0.795996 0.687410 0.568233 N\n0.704004 0.187410 0.568233 N\n0.204004 0.312590 0.431767 N\n0.214191 0.779432 0.706446 N\n0.714191 0.720568 0.293554 N\n0.785809 0.220568 0.293554 N\n0.285809 0.279432 0.706446 N\n0.319393 0.744971 0.998752 N\n0.819393 0.755029 0.001248 N\n0.680607 0.255029 0.001248 N\n0.180607 0.244971 0.998752 N\n0.514580 0.746784 0.038560 N\n0.014580 0.753216 0.961440 N\n0.485420 0.253216 0.961440 N\n0.985420 0.246784 0.038560 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Pd",
"S",
"N"
],
"chemical_system": "N-Pd-S",
"density": 2.0157131120412983,
"density_atomic": 0.03758087972836125,
"volume": 957.9339350279179,
"volume_molar": 16.024480543107824,
"formula_full": "Pd4 S16 N16",
"formula_reduced": "Pd(SN)4",
"formula_anonymous": "AB4C4",
"energy": -205.98172001,
"energy_per_atom": -5.721714444722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.20572001,
"band_gap": 0.8294999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015486,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.501000Z",
"spacegroup": 14
},
{
"id": "mp-1039905",
"created_at": "2022-09-04T14:46:14.591380Z",
"structure_string": "Sr1 Mg30 Si1 O32\n1.0\n8.645870 0.000000 0.000000\n0.000000 8.645870 0.000000\n0.000000 0.000000 8.609245\nSr Mg Si O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257945 0.000000 0.245504 Mg\n0.257945 0.000000 0.754496 Mg\n0.742055 0.000000 0.245504 Mg\n0.742055 0.000000 0.754496 Mg\n0.250735 0.500000 0.249388 Mg\n0.250735 0.500000 0.750612 Mg\n0.749265 0.500000 0.249388 Mg\n0.749265 0.500000 0.750612 Mg\n0.000000 0.257945 0.245504 Mg\n0.000000 0.257945 0.754496 Mg\n0.500000 0.250735 0.249388 Mg\n0.500000 0.250735 0.750612 Mg\n0.000000 0.742055 0.245504 Mg\n0.000000 0.742055 0.754496 Mg\n0.500000 0.749265 0.249388 Mg\n0.500000 0.749265 0.750612 Mg\n0.251366 0.251366 0.000000 Mg\n0.255427 0.255427 0.500000 Mg\n0.748634 0.251366 0.000000 Mg\n0.744573 0.255427 0.500000 Mg\n0.251366 0.748634 0.000000 Mg\n0.255427 0.744573 0.500000 Mg\n0.748634 0.748634 0.000000 Mg\n0.744573 0.744573 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.264929 0.000000 O\n0.000000 0.269938 0.500000 O\n0.500000 0.252495 0.000000 O\n0.500000 0.254060 0.500000 O\n0.000000 0.735071 0.000000 O\n0.000000 0.730062 0.500000 O\n0.500000 0.747505 0.000000 O\n0.500000 0.745940 0.500000 O\n0.249203 0.249203 0.250176 O\n0.249203 0.249203 0.749824 O\n0.750797 0.249203 0.250176 O\n0.750797 0.249203 0.749824 O\n0.249203 0.750797 0.250176 O\n0.249203 0.750797 0.749824 O\n0.750797 0.750797 0.250176 O\n0.750797 0.750797 0.749824 O\n0.000000 0.000000 0.231738 O\n0.000000 0.000000 0.768262 O\n0.500000 0.000000 0.248206 O\n0.500000 0.000000 0.751794 O\n0.000000 0.500000 0.248206 O\n0.000000 0.500000 0.751794 O\n0.500000 0.500000 0.249663 O\n0.500000 0.500000 0.750337 O\n0.264929 0.000000 0.000000 O\n0.269938 0.000000 0.500000 O\n0.735071 0.000000 0.000000 O\n0.730062 0.000000 0.500000 O\n0.252495 0.500000 0.000000 O\n0.254060 0.500000 0.500000 O\n0.747505 0.500000 0.000000 O\n0.745940 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Sr",
"density": 3.501015891027314,
"density_atomic": 0.09944833229971504,
"volume": 643.5502589135261,
"volume_molar": 6.05554725829953,
"formula_full": "Sr1 Mg30 Si1 O32",
"formula_reduced": "SrMg30SiO32",
"formula_anonymous": "ABC30D32",
"energy": -401.09165381,
"energy_per_atom": -6.26705709078125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.10765381,
"band_gap": 1.0831000000000008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.234000Z",
"spacegroup": 123
},
{
"id": "mp-1045601",
"created_at": "2022-09-04T14:46:14.658025Z",
"structure_string": "Al2 Fe6 Se4 Cl2 O16\n1.0\n5.570541 0.000000 0.000000\n-0.018447 8.296091 0.000000\n-0.215043 -0.112050 9.926702\nAl Fe Se Cl O\n2 6 4 2 16\ndirect\n0.746363 0.157016 0.751846 Al\n0.253637 0.842984 0.248154 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.237278 0.227550 0.249839 Fe\n0.762722 0.772450 0.750161 Fe\n0.000000 0.000000 0.500000 Fe\n0.248310 0.362360 0.915001 Se\n0.751690 0.637640 0.084999 Se\n0.252871 0.362394 0.584108 Se\n0.747129 0.637606 0.415892 Se\n0.757966 0.178058 0.246890 Cl\n0.242034 0.821942 0.753110 Cl\n0.745111 0.978912 0.869236 O\n0.751021 0.615813 0.914410 O\n0.252641 0.385253 0.414816 O\n0.491028 0.227891 0.890162 O\n0.499481 0.771725 0.388549 O\n0.989251 0.772160 0.392425 O\n0.254889 0.021088 0.130764 O\n0.000471 0.228561 0.886371 O\n0.010749 0.227840 0.607575 O\n0.999529 0.771439 0.113629 O\n0.753052 0.978346 0.631593 O\n0.246948 0.021654 0.368407 O\n0.508972 0.772109 0.109838 O\n0.500519 0.228275 0.611451 O\n0.248979 0.384187 0.085590 O\n0.747359 0.614747 0.585184 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Al",
"Fe",
"Se",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Fe-O-Se",
"density": 3.7347015912075956,
"density_atomic": 0.06539512706168422,
"volume": 458.7497776661918,
"volume_molar": 9.208852449081704,
"formula_full": "Al2 Fe6 Se4 Cl2 O16",
"formula_reduced": "AlFe3Se2ClO8",
"formula_anonymous": "ABC2D3E8",
"energy": -202.74649268,
"energy_per_atom": -6.758216422666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.99049268,
"band_gap": 2.3191,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.360000Z",
"spacegroup": 2
},
{
"id": "mp-27708",
"created_at": "2022-09-04T14:46:14.722442Z",
"structure_string": "Bi8 I8\n1.0\n2.204051 7.975980 0.000000\n-2.204051 7.975980 0.000000\n0.000000 2.476029 21.475585\nBi I\n8 8\ndirect\n0.253524 0.253524 0.387928 Bi\n0.746476 0.746476 0.612072 Bi\n0.003783 0.003783 0.887330 Bi\n0.996217 0.996217 0.112670 Bi\n0.693534 0.693534 0.754384 Bi\n0.306466 0.306466 0.245616 Bi\n0.062344 0.062344 0.746000 Bi\n0.937656 0.937656 0.254000 Bi\n0.376890 0.376890 0.638238 I\n0.623110 0.623110 0.361762 I\n0.123880 0.123880 0.569901 I\n0.876120 0.876120 0.430099 I\n0.376108 0.376108 0.854635 I\n0.623892 0.623892 0.145365 I\n0.624794 0.624794 0.930521 I\n0.375206 0.375206 0.069479 I\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Bi",
"I"
],
"chemical_system": "Bi-I",
"density": 5.909474070789374,
"density_atomic": 0.021190406512899586,
"volume": 755.0586625254242,
"volume_molar": 28.41918467365901,
"formula_full": "Bi8 I8",
"formula_reduced": "BiI",
"formula_anonymous": "AB",
"energy": -51.0401273,
"energy_per_atom": -3.19000795625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.0081273,
"band_gap": 0.927,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.67e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.739000Z",
"spacegroup": 12
},
{
"id": "mp-27359",
"created_at": "2022-09-04T14:46:14.724690Z",
"structure_string": "Cs2 Sc2 Cl6\n1.0\n3.821831 -6.619605 0.000000\n3.821831 6.619605 0.000000\n0.000000 0.000000 6.003089\nCs Sc Cl\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.160341 0.320682 0.250000 Cl\n0.679318 0.839659 0.250000 Cl\n0.160341 0.839659 0.250000 Cl\n0.839659 0.160341 0.750000 Cl\n0.839659 0.679318 0.750000 Cl\n0.320682 0.160341 0.750000 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Sc",
"Cl"
],
"chemical_system": "Cl-Cs-Sc",
"density": 3.1076060077867353,
"density_atomic": 0.03292241371305324,
"volume": 303.7444364547048,
"volume_molar": 18.291917513971075,
"formula_full": "Cs2 Sc2 Cl6",
"formula_reduced": "CsScCl3",
"formula_anonymous": "ABC3",
"energy": -48.92448718,
"energy_per_atom": -4.892448718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.24048718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1230012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.870000Z",
"spacegroup": 194
},
{
"id": "mp-555237",
"created_at": "2022-09-04T14:46:14.728366Z",
"structure_string": "Pr4 S4 Cl4 O16\n1.0\n8.146174 0.000000 0.000000\n0.000000 6.769424 0.000000\n0.000000 3.522495 7.940347\nPr S Cl O\n4 4 4 16\ndirect\n0.307965 0.382309 0.729299 Pr\n0.692035 0.617691 0.270701 Pr\n0.192035 0.382309 0.229299 Pr\n0.807965 0.617691 0.770701 Pr\n0.581210 0.222871 0.067878 S\n0.418790 0.777129 0.932122 S\n0.081210 0.777129 0.432122 S\n0.918790 0.222871 0.567878 S\n0.463213 0.273472 0.469724 Cl\n0.036787 0.273472 0.969724 Cl\n0.963213 0.726528 0.030276 Cl\n0.536787 0.726528 0.530276 Cl\n0.151090 0.994918 0.370913 O\n0.683067 0.365476 0.122197 O\n0.848910 0.005082 0.629087 O\n0.913639 0.326223 0.376256 O\n0.092968 0.216356 0.618492 O\n0.816933 0.365476 0.622197 O\n0.586361 0.326223 0.876256 O\n0.183067 0.634524 0.377803 O\n0.348910 0.994918 0.870913 O\n0.407032 0.216356 0.118492 O\n0.592968 0.783644 0.881508 O\n0.651090 0.005082 0.129087 O\n0.086361 0.673777 0.623744 O\n0.316933 0.634524 0.877803 O\n0.413639 0.673777 0.123744 O\n0.907032 0.783644 0.381508 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Pr",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr-S",
"density": 4.132457326856201,
"density_atomic": 0.06394596570202825,
"volume": 437.86968720548845,
"volume_molar": 9.417546038887936,
"formula_full": "Pr4 S4 Cl4 O16",
"formula_reduced": "PrSClO4",
"formula_anonymous": "ABCD4",
"energy": -196.29428795,
"energy_per_atom": -7.010510283928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.84628795,
"band_gap": 4.705400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012363,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.793000Z",
"spacegroup": 14
},
{
"id": "mp-1022463",
"created_at": "2022-09-04T14:46:14.735827Z",
"structure_string": "Mg12 Zr2 Ga2\n1.0\n4.886473 0.000000 0.000000\n0.000000 6.401459 0.000000\n0.000000 0.000000 11.009778\nMg Zr Ga\n12 2 2\ndirect\n0.000000 0.252705 0.081347 Mg\n0.000000 0.747295 0.081347 Mg\n0.000000 0.500000 0.833906 Mg\n0.500000 0.249755 0.916378 Mg\n0.500000 0.750245 0.916378 Mg\n0.500000 0.500000 0.667542 Mg\n0.000000 0.752705 0.581347 Mg\n0.000000 0.247295 0.581347 Mg\n0.000000 0.000000 0.333906 Mg\n0.500000 0.749755 0.416378 Mg\n0.500000 0.250245 0.416378 Mg\n0.500000 0.000000 0.167542 Mg\n0.000000 0.500000 0.324028 Zr\n0.000000 0.000000 0.824028 Zr\n0.500000 0.500000 0.179076 Ga\n0.500000 0.000000 0.679076 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Ga"
],
"chemical_system": "Ga-Mg-Zr",
"density": 2.9583452441377256,
"density_atomic": 0.04645868884050794,
"volume": 344.39198348726086,
"volume_molar": 12.962356257349253,
"formula_full": "Mg12 Zr2 Ga2",
"formula_reduced": "Mg6ZrGa",
"formula_anonymous": "ABC6",
"energy": -42.6707878,
"energy_per_atom": -2.6669242375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.6707878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.260000Z",
"spacegroup": 38
},
{
"id": "mp-777546",
"created_at": "2022-09-04T14:46:14.874542Z",
"structure_string": "Na2 Sn2 O2\n1.0\n4.343088 0.000000 0.000000\n0.000000 4.343088 0.000000\n0.000000 0.000000 6.520905\nNa Sn O\n2 2 2\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.554872 Sn\n0.000000 0.500000 0.445128 Sn\n0.500000 0.000000 0.861932 O\n0.000000 0.500000 0.138068 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Sn",
"O"
],
"chemical_system": "Na-O-Sn",
"density": 4.257977548576234,
"density_atomic": 0.04878048554671598,
"volume": 123.00000569395591,
"volume_molar": 12.345389129496734,
"formula_full": "Na2 Sn2 O2",
"formula_reduced": "NaSnO",
"formula_anonymous": "ABC",
"energy": -28.68703637,
"energy_per_atom": -4.781172728333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.31303637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.693000Z",
"spacegroup": 129
},
{
"id": "mp-30010",
"created_at": "2022-09-04T14:46:14.613760Z",
"structure_string": "As4 Kr4 F28\n1.0\n10.464953 0.000000 0.000000\n0.000000 5.382721 0.000000\n0.000000 1.074448 11.042209\nAs Kr F\n4 4 28\ndirect\n0.987060 0.906765 0.768782 As\n0.487060 0.093235 0.731218 As\n0.012940 0.093235 0.231218 As\n0.512940 0.906765 0.268782 As\n0.221290 0.537059 0.967053 Kr\n0.721290 0.462941 0.532947 Kr\n0.778710 0.462941 0.032947 Kr\n0.278710 0.537059 0.467053 Kr\n0.093318 0.138101 0.806856 F\n0.593318 0.861899 0.693144 F\n0.906682 0.861899 0.193144 F\n0.406682 0.138101 0.306856 F\n0.873389 0.013313 0.868108 F\n0.373389 0.986687 0.631892 F\n0.126611 0.986687 0.131892 F\n0.626611 0.013313 0.368108 F\n0.452599 0.709573 0.421460 F\n0.952599 0.290427 0.078540 F\n0.547401 0.290427 0.578540 F\n0.047401 0.709573 0.921460 F\n0.129032 0.374669 0.517215 F\n0.629032 0.625331 0.982785 F\n0.870968 0.625331 0.482785 F\n0.370968 0.374669 0.017215 F\n0.388770 0.764083 0.195738 F\n0.888770 0.235917 0.304262 F\n0.611230 0.235917 0.804262 F\n0.111230 0.764083 0.695738 F\n0.572086 0.078137 0.140306 F\n0.072086 0.921863 0.359694 F\n0.427914 0.921863 0.859694 F\n0.927914 0.078137 0.640306 F\n0.610646 0.646126 0.253946 F\n0.110646 0.353874 0.246054 F\n0.389354 0.353874 0.746054 F\n0.889354 0.646126 0.753946 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"As",
"Kr",
"F"
],
"chemical_system": "As-F-Kr",
"density": 3.1150350840199224,
"density_atomic": 0.05787718311458069,
"volume": 622.0067747376377,
"volume_molar": 10.405034308732407,
"formula_full": "As4 Kr4 F28",
"formula_reduced": "AsKrF7",
"formula_anonymous": "ABC7",
"energy": -135.17372681,
"energy_per_atom": -3.7548257447222224,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.23772681,
"band_gap": 2.7597,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.731000Z",
"spacegroup": 14
},
{
"id": "mp-1173327",
"created_at": "2022-09-04T14:46:14.616109Z",
"structure_string": "Sb2 S2 I4\n1.0\n6.399908 0.000000 0.000000\n0.000000 6.254056 0.000000\n0.000000 0.000000 9.171602\nSb S I\n2 2 4\ndirect\n0.750000 0.389783 0.605122 Sb\n0.750000 0.889783 0.894878 Sb\n0.750000 0.776391 0.628708 S\n0.750000 0.276391 0.871292 S\n0.250000 0.857726 0.767000 I\n0.250000 0.357726 0.733000 I\n0.750000 0.510879 0.252221 I\n0.750000 0.010879 0.247779 I\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sb",
"S",
"I"
],
"chemical_system": "I-S-Sb",
"density": 3.6878116570963173,
"density_atomic": 0.02179261216872929,
"volume": 367.0968830198052,
"volume_molar": 27.63386377628151,
"formula_full": "Sb2 S2 I4",
"formula_reduced": "SbSI2",
"formula_anonymous": "ABC2",
"energy": -25.366726040000003,
"energy_per_atom": -3.1708407550000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.84472604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0495595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.184000Z",
"spacegroup": 26
},
{
"id": "mp-7298",
"created_at": "2022-09-04T14:46:14.615987Z",
"structure_string": "Li1 Cu2 P2\n1.0\n-1.942073 1.942073 4.766290\n1.942073 -1.942073 4.766290\n1.942073 1.942073 -4.766290\nLi Cu P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.612710 0.612710 0.000000 P\n0.387290 0.387290 0.000000 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Cu",
"P"
],
"chemical_system": "Cu-Li-P",
"density": 4.525748923197892,
"density_atomic": 0.06953419787094449,
"volume": 71.90706376278335,
"volume_molar": 8.660689192355532,
"formula_full": "Li1 Cu2 P2",
"formula_reduced": "Li(CuP)2",
"formula_anonymous": "AB2C2",
"energy": -22.52624437,
"energy_per_atom": -4.505248874,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.52624437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010043,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.141000Z",
"spacegroup": 139
},
{
"id": "mp-757037",
"created_at": "2022-09-04T14:46:13.052497Z",
"structure_string": "Li2 Fe2 Si6 O16\n1.0\n3.978632 6.590703 -0.024666\n-3.989099 6.585162 -0.108296\n-3.145928 -0.823653 6.323334\nLi Fe Si O\n2 2 6 16\ndirect\n0.268996 0.726529 0.146385 Li\n0.731004 0.273471 0.853615 Li\n0.452820 0.790460 0.632982 Fe\n0.547180 0.209540 0.367018 Fe\n0.226575 0.566520 0.706686 Si\n0.854939 0.849282 0.804138 Si\n0.156093 0.206615 0.758778 Si\n0.843907 0.793385 0.241222 Si\n0.145061 0.150718 0.195862 Si\n0.773425 0.433480 0.293314 Si\n0.106199 0.730066 0.819799 O\n0.318346 0.988847 0.744917 O\n0.072492 0.655240 0.454638 O\n0.286095 0.903569 0.330577 O\n0.082152 0.167470 0.945091 O\n0.457037 0.545082 0.741514 O\n0.270610 0.340549 0.809008 O\n0.738446 0.728034 0.717905 O\n0.261554 0.271966 0.282095 O\n0.729390 0.659451 0.190992 O\n0.542963 0.454918 0.258486 O\n0.917848 0.832530 0.054909 O\n0.713905 0.096431 0.669423 O\n0.927508 0.344760 0.545362 O\n0.681654 0.011153 0.255083 O\n0.893801 0.269934 0.180201 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.7412301099477507,
"density_atomic": 0.07802746917374821,
"volume": 333.21598502835354,
"volume_molar": 7.71797525124153,
"formula_full": "Li2 Fe2 Si6 O16",
"formula_reduced": "LiFeSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -206.48113065,
"energy_per_atom": -7.941581948076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.97713065,
"band_gap": 3.3579,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9981522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.616000Z",
"spacegroup": 2
}
]
}