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=is_magnetic&page=60",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=58",
"results": [
{
"id": "mp-1178175",
"created_at": "2022-09-04T14:39:08.687828Z",
"structure_string": "Ho4 Pb4 O14\n1.0\n0.000000 5.376022 5.376022\n5.376022 0.000000 5.376022\n5.376022 5.376022 0.000000\nHo Pb O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Ho\n0.125000 0.625000 0.125000 Ho\n0.625000 0.125000 0.125000 Ho\n0.125000 0.125000 0.125000 Ho\n0.125000 0.625000 0.625000 Pb\n0.625000 0.625000 0.625000 Pb\n0.625000 0.125000 0.625000 Pb\n0.625000 0.625000 0.125000 Pb\n0.274431 0.725569 0.725569 O\n0.524431 0.975569 0.975569 O\n0.274431 0.725569 0.274431 O\n0.725569 0.274431 0.725569 O\n0.725569 0.725569 0.274431 O\n0.000000 0.000000 0.000000 O\n0.274431 0.274431 0.725569 O\n0.975569 0.524431 0.975569 O\n0.250000 0.250000 0.250000 O\n0.524431 0.524431 0.975569 O\n0.975569 0.975569 0.524431 O\n0.524431 0.975569 0.524431 O\n0.725569 0.274431 0.274431 O\n0.975569 0.524431 0.524431 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ho",
"Pb",
"O"
],
"chemical_system": "Ho-O-Pb",
"density": 9.151026994826358,
"density_atomic": 0.07079613900304607,
"volume": 310.7514097492439,
"volume_molar": 8.506312413083561,
"formula_full": "Ho4 Pb4 O14",
"formula_reduced": "Ho2Pb2O7",
"formula_anonymous": "A2B2C7",
"energy": -158.53241943999998,
"energy_per_atom": -7.206019065454544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.91441944,
"band_gap": 1.1706000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.692000Z",
"spacegroup": 227
},
{
"id": "mp-21238",
"created_at": "2022-09-04T14:39:10.488261Z",
"structure_string": "Th4 Si4\n1.0\n4.114391 0.000000 0.000000\n0.000000 5.905933 0.000000\n0.000000 0.000000 7.990882\nTh Si\n4 4\ndirect\n0.250000 0.123044 0.179870 Th\n0.750000 0.876956 0.820130 Th\n0.750000 0.623044 0.320130 Th\n0.250000 0.376956 0.679870 Th\n0.250000 0.625747 0.037637 Si\n0.750000 0.374253 0.962363 Si\n0.750000 0.125747 0.462363 Si\n0.250000 0.874253 0.537637 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Th",
"Si"
],
"chemical_system": "Si-Th",
"density": 8.898155339370923,
"density_atomic": 0.0412003772180847,
"volume": 194.17297947671315,
"volume_molar": 14.616712677466971,
"formula_full": "Th4 Si4",
"formula_reduced": "ThSi",
"formula_anonymous": "AB",
"energy": -56.62414008,
"energy_per_atom": -7.07801751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.90814008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.077000Z",
"spacegroup": 62
},
{
"id": "mp-559514",
"created_at": "2022-09-04T14:39:10.499012Z",
"structure_string": "Nd8 S6 N2 Cl6\n1.0\n4.685831 -8.116097 0.000000\n4.685831 8.116097 0.000000\n0.000000 0.000000 6.885132\nNd S N Cl\n8 6 2 6\ndirect\n0.666667 0.333333 0.286560 Nd\n0.202162 0.797838 0.252090 Nd\n0.797838 0.595677 0.752090 Nd\n0.797838 0.202162 0.752090 Nd\n0.595677 0.797838 0.252090 Nd\n0.333333 0.666667 0.786560 Nd\n0.202162 0.404323 0.252090 Nd\n0.404323 0.202162 0.752090 Nd\n0.532587 0.467413 0.030370 S\n0.532587 0.065174 0.030370 S\n0.065174 0.532587 0.530370 S\n0.934826 0.467413 0.030370 S\n0.467413 0.934826 0.530370 S\n0.467413 0.532587 0.530370 S\n0.666667 0.333333 0.631013 N\n0.333333 0.666667 0.131013 N\n0.131325 0.262649 0.862485 Cl\n0.737351 0.868675 0.862485 Cl\n0.262649 0.131325 0.362485 Cl\n0.868675 0.131325 0.362485 Cl\n0.868675 0.737351 0.362485 Cl\n0.131325 0.868675 0.862485 Cl\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Nd",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-Nd-S",
"density": 5.03228947458085,
"density_atomic": 0.0420094082653994,
"volume": 523.6922134444836,
"volume_molar": 14.335219201266568,
"formula_full": "Nd8 S6 N2 Cl6",
"formula_reduced": "Nd4S3NCl3",
"formula_anonymous": "AB3C3D4",
"energy": -143.85651732,
"energy_per_atom": -6.538932605454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.43251732,
"band_gap": 3.0831,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.371000Z",
"spacegroup": 186
},
{
"id": "mp-1217025",
"created_at": "2022-09-04T14:39:11.397108Z",
"structure_string": "Ti1 Al1 N2\n1.0\n4.981084 -1.461173 0.000000\n4.981084 1.461173 0.000000\n4.552457 0.000000 2.494265\nTi Al N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.256047 0.256047 0.256047 N\n0.743953 0.743953 0.743953 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Al",
"N"
],
"chemical_system": "Al-N-Ti",
"density": 4.704415908878348,
"density_atomic": 0.11016963200279103,
"volume": 36.30764601173093,
"volume_molar": 5.466243873672407,
"formula_full": "Ti1 Al1 N2",
"formula_reduced": "TiAlN2",
"formula_anonymous": "ABC2",
"energy": -34.44909622,
"energy_per_atom": -8.612274055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.72709622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.959000Z",
"spacegroup": 166
},
{
"id": "mp-12362",
"created_at": "2022-09-04T14:39:10.509416Z",
"structure_string": "Ag2 Hg6 Sb2 O12\n1.0\n5.136512 -4.949225 0.000000\n5.136512 4.949225 0.000000\n0.367745 0.000000 7.123437\nAg Hg Sb O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.402690 0.750000 0.097310 Hg\n0.097310 0.402690 0.750000 Hg\n0.597310 0.250000 0.902690 Hg\n0.902690 0.597310 0.250000 Hg\n0.750000 0.097310 0.402690 Hg\n0.250000 0.902690 0.597310 Hg\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500886 0.785135 0.496342 O\n0.496342 0.500886 0.785135 O\n0.785135 0.496342 0.500886 O\n0.999114 0.003658 0.714865 O\n0.714865 0.999114 0.003658 O\n0.003658 0.714865 0.999114 O\n0.499114 0.214865 0.503658 O\n0.503658 0.499114 0.214865 O\n0.214865 0.503658 0.499114 O\n0.000886 0.996342 0.285135 O\n0.996342 0.285135 0.000886 O\n0.285135 0.000886 0.996342 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"Sb",
"O"
],
"chemical_system": "Ag-Hg-O-Sb",
"density": 8.503908280692226,
"density_atomic": 0.060743189537195326,
"volume": 362.1805204438364,
"volume_molar": 9.914100339285637,
"formula_full": "Ag2 Hg6 Sb2 O12",
"formula_reduced": "AgHg3SbO6",
"formula_anonymous": "ABC3D6",
"energy": -97.30682117000002,
"energy_per_atom": -4.423037325909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.06282117,
"band_gap": 0.7092999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.180000Z",
"spacegroup": 167
},
{
"id": "mp-674953",
"created_at": "2022-09-04T14:39:09.558171Z",
"structure_string": "Cu4 Ge2 Te6\n1.0\n6.365940 3.678892 0.000000\n-6.365940 3.678892 0.000000\n0.000000 2.447768 6.964746\nCu Ge Te\n4 2 6\ndirect\n0.991029 0.159825 0.005383 Cu\n0.334508 0.834949 0.002274 Cu\n0.159825 0.991029 0.505383 Cu\n0.834949 0.334508 0.502274 Cu\n0.677333 0.505567 0.991099 Ge\n0.505567 0.677333 0.491099 Ge\n0.054930 0.888940 0.873722 Te\n0.706708 0.199905 0.871309 Te\n0.355200 0.535631 0.884321 Te\n0.535631 0.355200 0.384321 Te\n0.199905 0.706708 0.371309 Te\n0.888940 0.054930 0.373722 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"Te"
],
"chemical_system": "Cu-Ge-Te",
"density": 5.930400484010611,
"density_atomic": 0.03678462967551234,
"volume": 326.22321077731124,
"volume_molar": 16.37135078733431,
"formula_full": "Cu4 Ge2 Te6",
"formula_reduced": "Cu2GeTe3",
"formula_anonymous": "AB2C3",
"energy": -48.13175414,
"energy_per_atom": -4.010979511666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.59975414,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.079000Z",
"spacegroup": 9
},
{
"id": "mp-4586",
"created_at": "2022-09-04T14:39:10.793066Z",
"structure_string": "Li2 Al2 Te4\n1.0\n-3.210688 3.210688 5.961840\n3.210688 -3.210688 5.961840\n3.210688 3.210688 -5.961840\nLi Al Te\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.875000 0.892860 0.517860 Te\n0.107140 0.625000 0.982140 Te\n0.642860 0.125000 0.017860 Te\n0.375000 0.357140 0.482140 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Al",
"Te"
],
"chemical_system": "Al-Li-Te",
"density": 3.9059306134288394,
"density_atomic": 0.032542691517430306,
"volume": 245.83092629923038,
"volume_molar": 18.50535551668939,
"formula_full": "Li2 Al2 Te4",
"formula_reduced": "LiAlTe2",
"formula_anonymous": "ABC2",
"energy": -31.28361814,
"energy_per_atom": -3.9104522675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.59561814,
"band_gap": 2.4572000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.904000Z",
"spacegroup": 122
},
{
"id": "mp-541380",
"created_at": "2022-09-04T14:39:10.488748Z",
"structure_string": "Rb8 Sn8 S32\n1.0\n10.125696 0.000000 0.000000\n0.000000 10.060653 0.000000\n0.000000 5.924113 14.168412\nRb Sn S\n8 8 32\ndirect\n0.366046 0.857134 0.796329 Rb\n0.866046 0.142866 0.703671 Rb\n0.633954 0.142866 0.203671 Rb\n0.133954 0.857134 0.296329 Rb\n0.275285 0.378522 0.592541 Rb\n0.775285 0.621478 0.907459 Rb\n0.724715 0.621478 0.407459 Rb\n0.224715 0.378522 0.092541 Rb\n0.174940 0.989240 0.985878 Sn\n0.674940 0.010760 0.514122 Sn\n0.825060 0.010760 0.014122 Sn\n0.325060 0.989240 0.485878 Sn\n0.999888 0.812717 0.594356 Sn\n0.499888 0.187283 0.905644 Sn\n0.000112 0.187283 0.405644 Sn\n0.500112 0.812717 0.094356 Sn\n0.274960 0.750408 0.039431 S\n0.774960 0.249592 0.460569 S\n0.725040 0.249592 0.960569 S\n0.225040 0.750408 0.539431 S\n0.037266 0.081592 0.079940 S\n0.537266 0.918408 0.420060 S\n0.962734 0.918408 0.920060 S\n0.462734 0.081592 0.579940 S\n0.897430 0.938011 0.427417 S\n0.397430 0.061989 0.072583 S\n0.102570 0.061989 0.572583 S\n0.602570 0.938011 0.927417 S\n0.066148 0.711174 0.775179 S\n0.566148 0.288826 0.724821 S\n0.933852 0.288826 0.224821 S\n0.433852 0.711174 0.275179 S\n0.271464 0.152851 0.838100 S\n0.771464 0.847149 0.661900 S\n0.728536 0.847149 0.161900 S\n0.228536 0.152851 0.338100 S\n0.140827 0.509746 0.803652 S\n0.640827 0.490254 0.696348 S\n0.859173 0.490254 0.196348 S\n0.359173 0.509746 0.303652 S\n0.343339 0.534882 0.774414 S\n0.843339 0.465118 0.725586 S\n0.656661 0.465118 0.225586 S\n0.156661 0.534882 0.274414 S\n0.441027 0.445396 0.900590 S\n0.941027 0.554604 0.599410 S\n0.558973 0.554604 0.099410 S\n0.058973 0.445396 0.400590 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"S"
],
"chemical_system": "Rb-S-Sn",
"density": 3.0596887681259255,
"density_atomic": 0.03325592297232069,
"volume": 1443.351911776768,
"volume_molar": 18.108475789447496,
"formula_full": "Rb8 Sn8 S32",
"formula_reduced": "RbSnS4",
"formula_anonymous": "ABC4",
"energy": -216.01464354,
"energy_per_atom": -4.50030507375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.91864354,
"band_gap": 1.3934000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.54e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.526000Z",
"spacegroup": 14
},
{
"id": "mp-728123",
"created_at": "2022-09-04T14:39:08.942426Z",
"structure_string": "K4 V4 H8 S4 O28\n1.0\n4.721604 0.000000 0.000000\n0.000000 10.868696 0.000000\n0.000000 0.000000 11.667182\nK V H S O\n4 4 8 4 28\ndirect\n0.793947 0.590086 0.912007 K\n0.706053 0.409914 0.412007 K\n0.293947 0.909914 0.087993 K\n0.206053 0.090086 0.587993 K\n0.833833 0.793148 0.599991 V\n0.666167 0.206852 0.099991 V\n0.333833 0.706852 0.400009 V\n0.166167 0.293148 0.900009 V\n0.904027 0.541763 0.651222 H\n0.595973 0.458237 0.151222 H\n0.404027 0.958237 0.348778 H\n0.095973 0.041763 0.848778 H\n0.777456 0.082802 0.834718 H\n0.722544 0.917198 0.334718 H\n0.277456 0.417198 0.165282 H\n0.222544 0.582802 0.665282 H\n0.864775 0.669752 0.199442 S\n0.635225 0.330248 0.699442 S\n0.364775 0.830248 0.800558 S\n0.135225 0.169752 0.300558 S\n0.873741 0.302489 0.012630 O\n0.626259 0.697511 0.512630 O\n0.373741 0.197511 0.987370 O\n0.126259 0.802489 0.487370 O\n0.299349 0.429640 0.920054 O\n0.200651 0.570360 0.420054 O\n0.799349 0.070360 0.079946 O\n0.700651 0.929640 0.579946 O\n0.963912 0.550785 0.153619 O\n0.536088 0.449215 0.653619 O\n0.463912 0.949215 0.846381 O\n0.036088 0.050785 0.346381 O\n0.250665 0.750769 0.890725 O\n0.249335 0.249231 0.390725 O\n0.750665 0.749231 0.109275 O\n0.749335 0.250769 0.609275 O\n0.850753 0.358807 0.790555 O\n0.649247 0.641193 0.290555 O\n0.350753 0.141193 0.209445 O\n0.149247 0.858807 0.709445 O\n0.108245 0.741116 0.254836 O\n0.391755 0.258884 0.754836 O\n0.608245 0.758884 0.745164 O\n0.891755 0.241116 0.245164 O\n0.973690 0.111758 0.829595 O\n0.526310 0.888242 0.329595 O\n0.473690 0.388242 0.170405 O\n0.026310 0.611758 0.670405 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"V",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S-V",
"density": 2.6194035675608243,
"density_atomic": 0.08016933166146856,
"volume": 598.7326949748046,
"volume_molar": 7.511776180734204,
"formula_full": "K4 V4 H8 S4 O28",
"formula_reduced": "KVH2SO7",
"formula_anonymous": "ABCD2E7",
"energy": -316.71701677,
"energy_per_atom": -6.598271182708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.68101677,
"band_gap": 1.5867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002702,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.741000Z",
"spacegroup": 19
},
{
"id": "mp-1522015",
"created_at": "2022-09-04T14:39:08.966307Z",
"structure_string": "Na1 Sr1 La1 W1 O6\n1.0\n0.000000 -4.087906 -4.087906\n4.087906 -0.000000 -4.087906\n4.087906 -4.087906 -0.000000\nNa Sr La W O\n1 1 1 1 6\ndirect\n-0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 W\n0.736661 0.263339 0.263339 O\n0.263339 0.736661 0.736661 O\n0.736661 0.263339 0.736661 O\n0.263339 0.736661 0.263339 O\n0.736661 0.736661 0.263339 O\n0.263339 0.263339 0.736661 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"La",
"W",
"O"
],
"chemical_system": "La-Na-O-Sr-W",
"density": 6.433697861507281,
"density_atomic": 0.07319262144043955,
"volume": 136.6257937371118,
"volume_molar": 8.227797613316136,
"formula_full": "Na1 Sr1 La1 W1 O6",
"formula_reduced": "NaSrLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.43570431,
"energy_per_atom": -7.843570431000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.87570431,
"band_gap": 2.754,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.740000Z",
"spacegroup": 216
},
{
"id": "mp-977443",
"created_at": "2022-09-04T14:39:09.594374Z",
"structure_string": "Zr1 Ge1 Ru2\n1.0\n0.000000 3.151015 3.151015\n3.151015 0.000000 3.151015\n3.151015 3.151015 0.000000\nZr Ge Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ge\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Ge",
"Ru"
],
"chemical_system": "Ge-Ru-Zr",
"density": 9.713002976249195,
"density_atomic": 0.06392615506440973,
"volume": 62.57219749834386,
"volume_molar": 9.420464524938666,
"formula_full": "Zr1 Ge1 Ru2",
"formula_reduced": "ZrGeRu2",
"formula_anonymous": "ABC2",
"energy": -34.1114647,
"energy_per_atom": -8.527866175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.1114647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.899000Z",
"spacegroup": 225
},
{
"id": "mp-1020164",
"created_at": "2022-09-04T14:39:12.250912Z",
"structure_string": "Na6 Li2 P4 O14\n1.0\n2.780206 -4.621327 0.000000\n2.780206 4.621327 0.000000\n0.000000 0.000000 12.421220\nNa Li P O\n6 2 4 14\ndirect\n0.349910 0.349910 0.500000 Na\n0.650090 0.650090 0.000000 Na\n0.047361 0.702364 0.618787 Na\n0.702364 0.047361 0.381213 Na\n0.952639 0.297636 0.118787 Na\n0.297636 0.952639 0.881213 Na\n0.537320 0.462680 0.750000 Li\n0.462680 0.537320 0.250000 Li\n0.690365 0.028372 0.648518 P\n0.028372 0.690365 0.351482 P\n0.309635 0.971628 0.148518 P\n0.971628 0.309635 0.851482 P\n0.585255 0.713569 0.628286 O\n0.713569 0.585255 0.371714 O\n0.414745 0.286431 0.128286 O\n0.286431 0.414745 0.871714 O\n0.869015 0.218028 0.556943 O\n0.218028 0.869015 0.443057 O\n0.130985 0.781972 0.056943 O\n0.781972 0.130985 0.943057 O\n0.455916 0.094171 0.686020 O\n0.094171 0.455916 0.313980 O\n0.544084 0.905829 0.186020 O\n0.905829 0.544084 0.813980 O\n0.906962 0.093038 0.750000 O\n0.093038 0.906962 0.250000 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Na",
"Li",
"P",
"O"
],
"chemical_system": "Li-Na-O-P",
"density": 2.599721549703544,
"density_atomic": 0.08145831501029721,
"volume": 319.1816574736823,
"volume_molar": 7.392911035833157,
"formula_full": "Na6 Li2 P4 O14",
"formula_reduced": "Na3LiP2O7",
"formula_anonymous": "AB2C3D7",
"energy": -171.43189494,
"energy_per_atom": -6.593534420769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.81389494,
"band_gap": 4.8511,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.463000Z",
"spacegroup": 20
}
]
}