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_theoretical&page=24",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=22",
"results": [
{
"id": "mp-1172825",
"created_at": "2022-09-04T14:39:07.664153Z",
"structure_string": "Zr2 Br2 N2\n1.0\n1.748235 -3.028032 0.000000\n1.748235 3.028032 0.000000\n0.000000 0.000000 13.873535\nZr Br N\n2 2 2\ndirect\n0.000000 0.000000 0.836203 Zr\n0.000000 0.000000 0.163797 Zr\n0.666667 0.333333 0.310589 Br\n0.333333 0.666667 0.689411 Br\n0.666667 0.333333 0.879084 N\n0.333333 0.666667 0.120916 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Br",
"N"
],
"chemical_system": "Br-N-Zr",
"density": 4.185906457375889,
"density_atomic": 0.04084828706323872,
"volume": 146.8849842029161,
"volume_molar": 14.742700840005616,
"formula_full": "Zr2 Br2 N2",
"formula_reduced": "ZrBrN",
"formula_anonymous": "ABC",
"energy": -46.92258034,
"energy_per_atom": -7.820430056666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.13258034,
"band_gap": 2.784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.514000Z",
"spacegroup": 164
},
{
"id": "mp-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.450473584815776,
"density_atomic": 0.0747748867140229,
"volume": 294.21642702233925,
"volume_molar": 8.053694261058158,
"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -192.87610027,
"energy_per_atom": -8.767095466818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.70810027,
"band_gap": 3.6165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
},
{
"id": "mp-1215215",
"created_at": "2022-09-04T14:39:06.502108Z",
"structure_string": "Zr1 Se1 S1\n1.0\n-1.874490 -3.246704 0.000181\n-1.874483 3.246700 0.000000\n0.000289 0.000167 -6.282866\nZr Se S\n1 1 1\ndirect\n0.999999 0.999999 0.013137 Zr\n0.666619 0.333310 0.751218 Se\n0.333382 0.666691 0.235645 S\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Zr",
"Se",
"S"
],
"chemical_system": "S-Se-Zr",
"density": 4.391601687294865,
"density_atomic": 0.039229133689485704,
"volume": 76.47377644753007,
"volume_molar": 15.35119487385996,
"formula_full": "Zr1 Se1 S1",
"formula_reduced": "ZrSeS",
"formula_anonymous": "ABC",
"energy": -21.414199850000003,
"energy_per_atom": -7.138066616666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.43919985,
"band_gap": 0.5579999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.323000Z",
"spacegroup": 156
},
{
"id": "mp-753044",
"created_at": "2022-09-04T14:39:06.333698Z",
"structure_string": "Li4 Nb1 Te2 W1 O12\n1.0\n5.249592 0.000000 0.000000\n-0.030611 5.701460 0.000000\n-0.018542 -0.948076 7.834116\nLi Nb Te W O\n4 1 2 1 12\ndirect\n0.999432 0.424774 0.296002 Li\n0.500737 0.906621 0.788300 Li\n0.004446 0.430279 0.780638 Li\n0.492598 0.926683 0.292374 Li\n0.500546 0.491165 0.512240 Nb\n0.011333 0.990624 0.516041 Te\n0.499330 0.462825 0.018995 Te\n0.998459 0.989642 0.009186 W\n0.305781 0.198309 0.429270 O\n0.137694 0.042109 0.751245 O\n0.310127 0.876516 0.061211 O\n0.203369 0.705905 0.419033 O\n0.848508 0.718875 0.906570 O\n0.355213 0.537050 0.724971 O\n0.626364 0.491517 0.249424 O\n0.156506 0.328518 0.056174 O\n0.816339 0.326236 0.555285 O\n0.692596 0.181241 0.925834 O\n0.855608 0.007778 0.225870 O\n0.685013 0.820932 0.552536 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Te",
"W",
"O"
],
"chemical_system": "Li-Nb-O-Te-W",
"density": 5.323458270873144,
"density_atomic": 0.08529594100762765,
"volume": 234.47774611234416,
"volume_molar": 7.060289960880397,
"formula_full": "Li4 Nb1 Te2 W1 O12",
"formula_reduced": "Li4NbTe2WO12",
"formula_anonymous": "ABC2D4E12",
"energy": -139.39309206,
"energy_per_atom": -6.9696546029999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.71109206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4088798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.233000Z",
"spacegroup": 1
},
{
"id": "mp-1030470",
"created_at": "2022-09-04T14:39:06.868703Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.699898 -2.944309 0.000000\n1.699898 2.944309 0.000000\n0.000000 0.000000 38.665546\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333333 0.666667 0.706226 Te\n0.666667 0.333333 0.045503 Te\n0.666667 0.333333 0.142371 Te\n0.333333 0.666667 0.608843 Te\n0.333333 0.666667 0.093901 Mo\n0.333333 0.666667 0.469657 Mo\n0.666667 0.333333 0.281786 Mo\n0.666667 0.333333 0.657578 W\n0.666667 0.333333 0.427014 Se\n0.666667 0.333333 0.512282 Se\n0.333333 0.666667 0.320654 S\n0.333333 0.666667 0.242933 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.16600554847476,
"density_atomic": 0.031004223126399184,
"volume": 387.04404722795175,
"volume_molar": 19.423614439390114,
"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -81.97167838,
"energy_per_atom": -6.830973198333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.33367838,
"band_gap": 1.2378999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.810000Z",
"spacegroup": 156
},
{
"id": "mp-1041556",
"created_at": "2022-09-04T14:39:06.884780Z",
"structure_string": "Ca2 Sn4 O8\n1.0\n-3.177856 3.782416 4.640921\n3.177856 -3.782416 4.640921\n3.177856 3.782416 -4.640921\nCa Sn O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.623488 0.873488 0.750000 Sn\n0.376512 0.126512 0.250000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.229956 0.237967 0.508011 O\n0.185947 0.251887 0.934060 O\n0.229956 0.721945 0.991989 O\n0.817828 0.251887 0.565940 O\n0.182172 0.748113 0.434060 O\n0.814053 0.748113 0.065940 O\n0.770044 0.278055 0.008011 O\n0.770044 0.762033 0.491989 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 5.082724060295911,
"density_atomic": 0.0627422895701817,
"volume": 223.134987516514,
"volume_molar": 9.598216452180644,
"formula_full": "Ca2 Sn4 O8",
"formula_reduced": "Ca(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -91.98441856,
"energy_per_atom": -6.570315611428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.48841856,
"band_gap": 1.6598999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.885000Z",
"spacegroup": 74
},
{
"id": "mp-1224067",
"created_at": "2022-09-04T14:39:06.888094Z",
"structure_string": "Hf1 Zr1 W4\n1.0\n0.000000 3.826465 3.826465\n3.826465 0.000000 3.826465\n3.826465 3.826465 0.000000\nHf Zr W\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Zr\n0.624984 0.624984 0.125048 W\n0.624984 0.125048 0.624984 W\n0.125048 0.624984 0.624984 W\n0.624984 0.624984 0.624984 W\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Hf",
"Zr",
"W"
],
"chemical_system": "Hf-W-Zr",
"density": 14.894430575145387,
"density_atomic": 0.05354612147637114,
"volume": 112.05293370590218,
"volume_molar": 11.246642322464856,
"formula_full": "Hf1 Zr1 W4",
"formula_reduced": "HfZrW4",
"formula_anonymous": "ABC4",
"energy": -71.291099,
"energy_per_atom": -11.881849833333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.291099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.340000Z",
"spacegroup": 216
},
{
"id": "mp-1210838",
"created_at": "2022-09-04T14:39:06.892971Z",
"structure_string": "Mg2 P2 H12 N2 O10\n1.0\n5.398913 0.000000 0.000000\n0.000000 7.180609 0.000000\n0.000000 0.000000 10.282645\nMg P H N O\n2 2 12 2 10\ndirect\n0.429683 0.000000 0.435696 Mg\n0.929683 0.500000 0.564304 Mg\n0.010766 0.000000 0.310148 P\n0.510766 0.500000 0.689852 P\n0.679414 0.000000 0.022602 H\n0.179413 0.500000 0.977398 H\n0.059574 0.383898 0.349399 H\n0.559574 0.116102 0.650601 H\n0.559574 0.883898 0.650601 H\n0.059574 0.616102 0.349399 H\n0.178226 0.000000 0.114796 H\n0.678226 0.500000 0.885204 H\n0.535456 0.447750 0.155370 H\n0.035456 0.052250 0.844630 H\n0.035456 0.947750 0.844630 H\n0.535456 0.552250 0.155370 H\n0.492063 0.000000 0.047791 N\n0.992063 0.500000 0.952209 N\n0.466009 0.000000 0.626616 O\n0.966009 0.500000 0.373384 O\n0.010044 0.000000 0.153741 O\n0.510044 0.500000 0.846259 O\n0.163337 0.169007 0.360890 O\n0.663337 0.330993 0.639110 O\n0.663337 0.669007 0.639110 O\n0.163337 0.830993 0.360890 O\n0.740662 0.000000 0.347921 O\n0.240662 0.500000 0.652079 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Mg",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mg-N-O-P",
"density": 1.294083410883825,
"density_atomic": 0.07024017431922526,
"volume": 398.6322680912851,
"volume_molar": 8.573641535442054,
"formula_full": "Mg2 P2 H12 N2 O10",
"formula_reduced": "MgPH6NO5",
"formula_anonymous": "ABCD5E6",
"energy": -157.5561819,
"energy_per_atom": -5.627006496428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.9641819,
"band_gap": 1.9546,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9649787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.496000Z",
"spacegroup": 31
},
{
"id": "mp-766406",
"created_at": "2022-09-04T14:39:06.911139Z",
"structure_string": "Li12 V4 Si12 O36\n1.0\n5.375572 0.000000 0.000000\n0.000000 11.799326 0.000000\n0.000000 0.000000 12.739113\nLi V Si O\n12 4 12 36\ndirect\n0.829218 0.937667 0.000000 Li\n0.180287 0.602600 0.000000 Li\n0.841159 0.141806 0.000000 Li\n0.326263 0.400630 0.000000 Li\n0.326559 0.833513 0.753603 Li\n0.673441 0.333513 0.746397 Li\n0.170782 0.437667 0.500000 Li\n0.673737 0.900630 0.500000 Li\n0.158841 0.641806 0.500000 Li\n0.819713 0.102600 0.500000 Li\n0.673441 0.333513 0.253603 Li\n0.326559 0.833513 0.246397 Li\n0.873404 0.044321 0.773566 V\n0.126596 0.544321 0.726434 V\n0.126596 0.544321 0.273566 V\n0.873404 0.044321 0.226434 V\n0.350616 0.164164 0.886711 Si\n0.639631 0.537463 0.883034 Si\n0.836883 0.762939 0.811147 Si\n0.163117 0.262939 0.688853 Si\n0.360369 0.037463 0.616966 Si\n0.649384 0.664164 0.613289 Si\n0.649384 0.664164 0.386711 Si\n0.360369 0.037463 0.383034 Si\n0.163117 0.262939 0.311147 Si\n0.836883 0.762939 0.188853 Si\n0.639631 0.537463 0.116966 Si\n0.350616 0.164164 0.113289 Si\n0.724724 0.484816 0.000000 O\n0.364210 0.238901 0.000000 O\n0.089918 0.096138 0.890683 O\n0.604718 0.093856 0.878130 O\n0.692288 0.674893 0.891666 O\n0.340151 0.513556 0.873920 O\n0.813024 0.476728 0.796024 O\n0.344515 0.265837 0.796247 O\n0.837098 0.890056 0.855914 O\n0.108655 0.708965 0.786839 O\n0.891345 0.208965 0.713161 O\n0.162902 0.390056 0.644086 O\n0.655485 0.765837 0.703753 O\n0.186976 0.976728 0.703976 O\n0.659849 0.013556 0.626080 O\n0.307712 0.174893 0.608334 O\n0.395282 0.593856 0.621870 O\n0.910082 0.596138 0.609317 O\n0.635790 0.738901 0.500000 O\n0.275276 0.984816 0.500000 O\n0.910082 0.596138 0.390683 O\n0.395282 0.593856 0.378130 O\n0.307712 0.174893 0.391666 O\n0.659849 0.013556 0.373920 O\n0.186976 0.976728 0.296024 O\n0.655485 0.765837 0.296247 O\n0.162902 0.390056 0.355914 O\n0.891345 0.208965 0.286839 O\n0.108655 0.708965 0.213161 O\n0.837098 0.890056 0.144086 O\n0.344515 0.265837 0.203753 O\n0.813024 0.476728 0.203976 O\n0.340151 0.513556 0.126080 O\n0.692288 0.674893 0.108334 O\n0.604718 0.093856 0.121870 O\n0.089918 0.096138 0.109317 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.4662202128085826,
"density_atomic": 0.07920614939662043,
"volume": 808.0180704091993,
"volume_molar": 7.60312274473092,
"formula_full": "Li12 V4 Si12 O36",
"formula_reduced": "Li3V(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -484.55685052,
"energy_per_atom": -7.571200789375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.02485052,
"band_gap": 1.9627,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.99998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.444000Z",
"spacegroup": 31
},
{
"id": "mp-1183856",
"created_at": "2022-09-04T14:39:06.912227Z",
"structure_string": "Dy2 Er6\n1.0\n3.588690 -6.215793 0.000000\n3.588690 6.215793 0.000000\n0.000000 0.000000 5.612627\nDy Er\n2 6\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.166248 0.332496 0.250000 Er\n0.667504 0.833752 0.250000 Er\n0.166248 0.833752 0.250000 Er\n0.833752 0.667504 0.750000 Er\n0.332496 0.166248 0.750000 Er\n0.833752 0.166248 0.750000 Er\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Dy",
"Er"
],
"chemical_system": "Dy-Er",
"density": 8.810481516244963,
"density_atomic": 0.03194929818286112,
"volume": 250.39673654839527,
"volume_molar": 18.84905491673841,
"formula_full": "Dy2 Er6",
"formula_reduced": "DyEr3",
"formula_anonymous": "AB3",
"energy": -36.53700841,
"energy_per_atom": -4.56712605125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.53700841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.582764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.920000Z",
"spacegroup": 194
},
{
"id": "mp-1044485",
"created_at": "2022-09-04T14:39:06.914244Z",
"structure_string": "Pr2 Ti4 Zn2 O12\n1.0\n5.380510 0.000000 0.000000\n0.000000 5.640589 0.000000\n0.000000 0.000000 7.719763\nPr Ti Zn O\n2 4 2 12\ndirect\n0.014623 0.690084 0.000000 Pr\n0.514623 0.309916 0.500000 Pr\n0.004154 0.226868 0.748370 Ti\n0.004154 0.226868 0.251630 Ti\n0.504154 0.773132 0.248370 Ti\n0.504154 0.773132 0.751630 Ti\n0.506271 0.295721 0.000000 Zn\n0.006271 0.704279 0.500000 Zn\n0.078350 0.234012 0.500000 O\n0.203180 0.957755 0.797058 O\n0.203180 0.957755 0.202942 O\n0.306234 0.443118 0.194848 O\n0.306234 0.443118 0.805152 O\n0.373379 0.727366 0.500000 O\n0.578350 0.765988 0.000000 O\n0.703180 0.042245 0.702942 O\n0.703180 0.042245 0.297058 O\n0.806234 0.556882 0.694848 O\n0.806234 0.556882 0.305152 O\n0.873379 0.272634 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Pr-Ti-Zn",
"density": 5.642370967720281,
"density_atomic": 0.08536466279423859,
"volume": 234.2889826462225,
"volume_molar": 7.054606160063747,
"formula_full": "Pr2 Ti4 Zn2 O12",
"formula_reduced": "PrTi2ZnO6",
"formula_anonymous": "ABC2D6",
"energy": -165.98380523,
"energy_per_atom": -8.2991902615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.73980523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.005638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.853000Z",
"spacegroup": 31
},
{
"id": "mp-757754",
"created_at": "2022-09-04T14:39:07.382302Z",
"structure_string": "Li6 Fe6 P6 O24\n1.0\n5.259382 0.000840 0.000006\n-2.628955 4.556540 0.000011\n0.000037 0.000074 26.513082\nLi Fe P O\n6 6 6 24\ndirect\n0.000002 0.999999 0.083356 Li\n0.000003 0.000001 0.583328 Li\n0.000000 0.000000 0.249953 Li\n0.000000 0.000001 0.750019 Li\n0.000000 0.999998 0.416628 Li\n0.999998 0.999999 0.916710 Li\n0.999989 0.499998 0.833306 Fe\n0.500027 0.499998 0.666696 Fe\n0.500005 0.999994 0.500026 Fe\n0.000022 0.499998 0.333335 Fe\n0.500003 0.500007 0.166650 Fe\n0.499993 0.000010 0.999974 Fe\n0.999998 0.499994 0.083331 P\n0.000002 0.500002 0.583253 P\n0.500000 0.499998 0.416602 P\n0.500002 0.500011 0.916751 P\n0.499998 0.000002 0.249991 P\n0.499999 0.000000 0.750076 P\n0.182715 0.778339 0.050699 O\n0.182813 0.778166 0.550612 O\n0.221962 0.817402 0.282678 O\n0.221757 0.817203 0.782709 O\n0.182998 0.405052 0.116032 O\n0.182954 0.404913 0.615962 O\n0.222079 0.405123 0.383930 O\n0.221710 0.404549 0.884065 O\n0.595445 0.778290 0.449271 O\n0.595210 0.778224 0.949380 O\n0.594988 0.816935 0.217318 O\n0.595111 0.817165 0.717355 O\n0.405007 0.183068 0.217317 O\n0.404882 0.182834 0.717355 O\n0.404551 0.221706 0.449271 O\n0.404790 0.221787 0.949378 O\n0.816996 0.594946 0.116030 O\n0.817042 0.595085 0.615962 O\n0.777921 0.594876 0.383930 O\n0.778292 0.595456 0.884064 O\n0.817283 0.221651 0.050699 O\n0.817185 0.221833 0.550613 O\n0.778038 0.182595 0.282678 O\n0.778239 0.182794 0.782709 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.473545180318599,
"density_atomic": 0.06609660524161247,
"volume": 635.4335422594146,
"volume_molar": 9.111119607408579,
"formula_full": "Li6 Fe6 P6 O24",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -314.86769233,
"energy_per_atom": -7.496849817380952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.84369233,
"band_gap": 3.1047,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.220000Z",
"spacegroup": 180
}
]
}