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=-created_at&page=115",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=113",
"results": [
{
"id": "mp-1245862",
"created_at": "2022-09-04T14:48:27.320976Z",
"structure_string": "Li6 Mn3 N6\n1.0\n6.410227 0.786204 0.143281\n10.148863 6.052297 0.000000\n0.171304 -0.287252 4.919503\nLi Mn N\n6 3 6\ndirect\n0.681818 0.974535 0.812805 Li\n0.681818 0.343647 0.812805 Li\n0.318182 0.025465 0.187195 Li\n0.318182 0.656353 0.187195 Li\n0.186496 0.906752 0.719506 Li\n0.813504 0.093248 0.280494 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.405516 0.500000 Mn\n0.000000 0.594484 0.500000 Mn\n0.615009 0.835040 0.794188 N\n0.615009 0.549950 0.794188 N\n0.384991 0.164960 0.205812 N\n0.384991 0.450050 0.205812 N\n0.534464 0.732768 0.336660 N\n0.465536 0.267232 0.663340 N\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Mn",
"N"
],
"chemical_system": "Li-Mn-N",
"density": 3.193757544087159,
"density_atomic": 0.09931102570218057,
"volume": 151.04063112773434,
"volume_molar": 6.063919607536358,
"formula_full": "Li6 Mn3 N6",
"formula_reduced": "Li2MnN2",
"formula_anonymous": "AB2C2",
"energy": -96.42317668,
"energy_per_atom": -6.428211778666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.25717668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9396516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.294000Z",
"spacegroup": 12
},
{
"id": "mp-1187003",
"created_at": "2022-09-04T14:48:27.310990Z",
"structure_string": "Sm2 Ir1 Au1\n1.0\n0.000000 3.590618 3.590618\n3.590618 0.000000 3.590618\n3.590618 3.590618 0.000000\nSm Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Ir",
"Au"
],
"chemical_system": "Au-Ir-Sm",
"density": 12.373708546929555,
"density_atomic": 0.043203843532269685,
"volume": 92.58435530191502,
"volume_molar": 13.938900495049614,
"formula_full": "Sm2 Ir1 Au1",
"formula_reduced": "Sm2IrAu",
"formula_anonymous": "ABC2",
"energy": -24.49247947,
"energy_per_atom": -6.1231198675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.49247947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.329000Z",
"spacegroup": 225
},
{
"id": "mp-31070",
"created_at": "2022-09-04T14:48:27.309395Z",
"structure_string": "As16 S18\n1.0\n10.242474 0.000000 0.000000\n0.000000 9.640533 0.000000\n0.000000 2.072550 10.439705\nAs S\n16 18\ndirect\n0.037439 0.681724 0.617621 As\n0.037439 0.818276 0.382379 As\n0.962561 0.318276 0.382379 As\n0.962561 0.181724 0.617621 As\n0.316436 0.928077 0.560727 As\n0.316436 0.571923 0.439273 As\n0.683564 0.071923 0.439273 As\n0.683564 0.428077 0.560727 As\n0.412391 0.347176 0.841963 As\n0.412391 0.152824 0.158037 As\n0.587609 0.652824 0.158037 As\n0.587609 0.847176 0.841963 As\n0.229363 0.435399 0.982509 As\n0.229363 0.064601 0.017491 As\n0.770637 0.564601 0.017491 As\n0.770637 0.935399 0.982509 As\n0.169529 0.496947 0.599268 S\n0.169529 0.003053 0.400732 S\n0.830471 0.503053 0.400732 S\n0.830471 0.996947 0.599268 S\n0.432847 0.750000 0.500000 S\n0.567153 0.250000 0.500000 S\n0.169063 0.822532 0.708540 S\n0.169063 0.677468 0.291460 S\n0.830937 0.177468 0.291460 S\n0.830937 0.322532 0.708540 S\n0.321254 0.138790 0.823320 S\n0.321254 0.361210 0.176680 S\n0.678746 0.861210 0.176680 S\n0.678746 0.638790 0.823320 S\n0.551108 0.250000 0.000000 S\n0.448892 0.750000 0.000000 S\n0.908774 0.750000 0.000000 S\n0.091226 0.250000 0.000000 S\n",
"nsites": 34,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.8607326792379295,
"density_atomic": 0.032982591392288776,
"volume": 1030.8468366117859,
"volume_molar": 18.258543388461458,
"formula_full": "As16 S18",
"formula_reduced": "As8S9",
"formula_anonymous": "A8B9",
"energy": -162.479696,
"energy_per_atom": -4.778814588235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.42569600000002,
"band_gap": 1.723,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.439000Z",
"spacegroup": 13
},
{
"id": "mp-774454",
"created_at": "2022-09-04T14:48:27.305088Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n8.340822 0.000000 0.000000\n-1.929109 8.205721 0.000000\n-3.017236 -3.855881 9.065231\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.753140 0.741853 0.234778 Na\n0.470745 0.019357 0.245690 Na\n0.979428 0.480226 0.229576 Na\n0.516257 0.004994 0.762596 Na\n0.234065 0.282649 0.752522 Na\n0.764374 0.762900 0.772699 Na\n0.949801 0.189728 0.348880 Mn\n0.444810 0.688883 0.351898 Mn\n0.562084 0.307178 0.649541 Mn\n0.060160 0.803051 0.650824 Mn\n0.197996 0.937469 0.426766 P\n0.699156 0.453522 0.427593 P\n0.300908 0.558680 0.575355 P\n0.804955 0.042040 0.570233 P\n0.777397 0.032003 0.082288 C\n0.282688 0.531283 0.085415 C\n0.717577 0.465902 0.917119 C\n0.220769 0.976093 0.915967 C\n0.307870 0.058211 0.049173 O\n0.793542 0.543162 0.054279 O\n0.428208 0.675620 0.150476 O\n0.923000 0.172230 0.145163 O\n0.728574 0.986922 0.181164 O\n0.236922 0.488660 0.186778 O\n0.292265 0.836733 0.337613 O\n0.081319 0.001449 0.324866 O\n0.778170 0.351747 0.329256 O\n0.593371 0.541163 0.335337 O\n0.150487 0.420222 0.430249 O\n0.573162 0.323159 0.465875 O\n0.070931 0.801055 0.462652 O\n0.660701 0.899639 0.418977 O\n0.337618 0.087507 0.573507 O\n0.438419 0.685570 0.539370 O\n0.937451 0.168035 0.533798 O\n0.843185 0.598571 0.576321 O\n0.230433 0.679881 0.674504 O\n0.402058 0.476184 0.670166 O\n0.717179 0.137365 0.663497 O\n0.908902 0.953697 0.662315 O\n0.766978 0.516865 0.822460 O\n0.260884 0.019715 0.811514 O\n0.574268 0.319756 0.849496 O\n0.077580 0.832242 0.854125 O\n0.695573 0.949425 0.945890 O\n0.202544 0.449501 0.951437 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6164417888522933,
"density_atomic": 0.07414013231382263,
"volume": 620.4466941775851,
"volume_molar": 8.12264636176976,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -345.18373968000003,
"energy_per_atom": -7.503994340869566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.27573968,
"band_gap": 0.8645999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0036279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.957000Z",
"spacegroup": 1
},
{
"id": "mp-1227518",
"created_at": "2022-09-04T14:48:27.302842Z",
"structure_string": "Bi3 P3 O14\n1.0\n3.557739 6.070502 0.000000\n-3.557739 6.070502 0.000000\n0.000000 0.034965 6.514459\nBi P O\n3 3 14\ndirect\n0.003014 0.527831 0.664202 Bi\n0.472169 0.996986 0.335798 Bi\n0.528591 0.471409 0.000000 Bi\n0.999083 0.564509 0.166158 P\n0.435491 0.000917 0.833842 P\n0.566060 0.433940 0.500000 P\n0.124977 0.376285 0.323890 O\n0.494264 0.125080 0.995575 O\n0.380803 0.493199 0.661547 O\n0.623715 0.875023 0.676110 O\n0.506801 0.619197 0.338453 O\n0.874920 0.505736 0.004425 O\n0.160669 0.609158 0.037573 O\n0.237161 0.155208 0.700782 O\n0.606986 0.234293 0.369385 O\n0.390842 0.839331 0.962427 O\n0.765707 0.393014 0.630615 O\n0.844792 0.762839 0.299218 O\n0.088129 0.020092 0.246347 O\n0.979908 0.911871 0.753653 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 5.569893815447184,
"density_atomic": 0.07107599592776045,
"volume": 281.3889519089878,
"volume_molar": 8.472819383523976,
"formula_full": "Bi3 P3 O14",
"formula_reduced": "Bi3P3O14",
"formula_anonymous": "A3B3C14",
"energy": -136.32616991,
"energy_per_atom": -6.8163084955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.70816990999998,
"band_gap": 0.5358999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:16.579000Z",
"spacegroup": 5
},
{
"id": "mp-2951",
"created_at": "2022-09-04T14:48:27.292330Z",
"structure_string": "Cd4 Ge4 O12\n1.0\n4.938937 5.189353 0.000000\n-4.938937 5.189353 0.000000\n0.000000 1.233964 5.344075\nCd Ge O\n4 4 12\ndirect\n0.712385 0.287615 0.750000 Cd\n0.287615 0.712385 0.250000 Cd\n0.097628 0.902372 0.750000 Cd\n0.902372 0.097628 0.250000 Cd\n0.206702 0.383286 0.773035 Ge\n0.616714 0.793298 0.726965 Ge\n0.793298 0.616714 0.226965 Ge\n0.383286 0.206702 0.273035 Ge\n0.393112 0.856083 0.870182 O\n0.143917 0.606888 0.629818 O\n0.606888 0.143917 0.129818 O\n0.856083 0.393112 0.370182 O\n0.700233 0.595516 0.941837 O\n0.404484 0.299767 0.558163 O\n0.299767 0.404484 0.058163 O\n0.595516 0.700233 0.441837 O\n0.213618 0.028468 0.346763 O\n0.971532 0.786382 0.153237 O\n0.786382 0.971532 0.653237 O\n0.028468 0.213618 0.846763 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cd",
"Ge",
"O"
],
"chemical_system": "Cd-Ge-O",
"density": 5.650767836451584,
"density_atomic": 0.07300973211869434,
"volume": 273.93608248672024,
"volume_molar": 8.24840823989,
"formula_full": "Cd4 Ge4 O12",
"formula_reduced": "CdGeO3",
"formula_anonymous": "ABC3",
"energy": -118.84851097,
"energy_per_atom": -5.9424255485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.60451097,
"band_gap": 1.5369000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:26.259000Z",
"spacegroup": 15
},
{
"id": "mp-1206164",
"created_at": "2022-09-04T14:48:27.290073Z",
"structure_string": "Tm3 Ga5 Ni1\n1.0\n3.414157 -5.913494 0.000000\n3.414157 5.913494 0.000000\n0.000000 0.000000 4.173390\nTm Ga Ni\n3 5 1\ndirect\n0.591141 0.000000 0.000000 Tm\n0.000000 0.591141 0.000000 Tm\n0.408859 0.408859 0.000000 Tm\n0.234906 0.000000 0.500000 Ga\n0.000000 0.234906 0.500000 Ga\n0.765094 0.765094 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Tm",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Tm",
"density": 9.007441107122862,
"density_atomic": 0.05340671846824201,
"volume": 168.51812390143004,
"volume_molar": 11.275998474950358,
"formula_full": "Tm3 Ga5 Ni1",
"formula_reduced": "Tm3Ga5Ni",
"formula_anonymous": "AB3C5",
"energy": -40.3348066,
"energy_per_atom": -4.481645177777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.3348066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:16.553000Z",
"spacegroup": 189
},
{
"id": "mp-1024052",
"created_at": "2022-09-04T14:48:27.286618Z",
"structure_string": "Na8 Zn4 Se8\n1.0\n7.425404 0.000000 0.000000\n0.000000 7.204900 0.000000\n0.000000 0.466903 9.366299\nNa Zn Se\n8 4 8\ndirect\n0.172414 0.948951 0.677978 Na\n0.672414 0.551049 0.322022 Na\n0.827586 0.051049 0.322022 Na\n0.327586 0.448951 0.677978 Na\n0.263837 0.988990 0.050398 Na\n0.763837 0.511010 0.949602 Na\n0.736163 0.011010 0.949602 Na\n0.236163 0.488990 0.050398 Na\n0.090815 0.652836 0.373066 Zn\n0.590815 0.847164 0.626934 Zn\n0.909185 0.347164 0.626934 Zn\n0.409185 0.152836 0.373066 Zn\n0.611611 0.195834 0.590088 Se\n0.111611 0.304166 0.409912 Se\n0.388389 0.804166 0.409912 Se\n0.888389 0.695834 0.590088 Se\n0.541671 0.253428 0.144968 Se\n0.041671 0.246572 0.855032 Se\n0.458329 0.746572 0.855032 Se\n0.958329 0.753428 0.144968 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Zn",
"Se"
],
"chemical_system": "Na-Se-Zn",
"density": 3.5697939505076453,
"density_atomic": 0.03991295964200025,
"volume": 501.0903771454242,
"volume_molar": 15.08818392325616,
"formula_full": "Na8 Zn4 Se8",
"formula_reduced": "Na2ZnSe2",
"formula_anonymous": "AB2C2",
"energy": -66.07510706,
"energy_per_atom": -3.3037553529999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.29910706,
"band_gap": 1.5452,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.058000Z",
"spacegroup": 14
},
{
"id": "mp-26358",
"created_at": "2022-09-04T14:48:27.283448Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n5.107083 0.000000 0.000000\n0.000000 8.608415 0.000000\n0.000000 2.583350 12.312444\nLi Fe P O\n4 4 8 28\ndirect\n0.512447 0.374296 0.684960 Li\n0.024257 0.411907 0.085504 Li\n0.487553 0.874296 0.184960 Li\n0.975743 0.911907 0.585504 Li\n0.988261 0.750731 0.019291 Fe\n0.011739 0.250731 0.519291 Fe\n0.493288 0.764378 0.467577 Fe\n0.506712 0.264378 0.967577 Fe\n0.491223 0.031101 0.639324 P\n0.002149 0.970190 0.355872 P\n0.514413 0.427148 0.382848 P\n0.508777 0.531101 0.139324 P\n0.485587 0.927148 0.882848 P\n0.997851 0.470190 0.855872 P\n0.000725 0.073265 0.118145 P\n0.999275 0.573265 0.618145 P\n0.792733 0.839421 0.368220 O\n0.419333 0.417572 0.066520 O\n0.295183 0.080697 0.094910 O\n0.853376 0.219664 0.055892 O\n0.661295 0.794989 0.942210 O\n0.197243 0.893059 0.912339 O\n0.029602 0.566267 0.943815 O\n0.207267 0.339421 0.868220 O\n0.718886 0.406595 0.847372 O\n0.569253 0.093363 0.893350 O\n0.529706 0.918361 0.757850 O\n0.048430 0.593570 0.742722 O\n0.580667 0.917572 0.566520 O\n0.704817 0.580697 0.594910 O\n0.124074 0.412563 0.612139 O\n0.330010 0.677227 0.127844 O\n0.669990 0.177227 0.627844 O\n0.198543 0.071889 0.632170 O\n0.146624 0.719664 0.555892 O\n0.281114 0.906595 0.347372 O\n0.338705 0.294989 0.442210 O\n0.430747 0.593363 0.393350 O\n0.802757 0.393059 0.412339 O\n0.970398 0.066267 0.443815 O\n0.470294 0.418361 0.257850 O\n0.951570 0.093570 0.242722 O\n0.875926 0.912563 0.112139 O\n0.801457 0.571889 0.132170 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9048303058440834,
"density_atomic": 0.08128535310195643,
"volume": 541.3029324583321,
"volume_molar": 7.408641938783747,
"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -332.78536143,
"energy_per_atom": -7.563303668863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.52536143,
"band_gap": 2.1749,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9996518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.951000Z",
"spacegroup": 7
},
{
"id": "mp-1306251",
"created_at": "2022-09-04T14:48:27.283228Z",
"structure_string": "Li12 Mn2 Fe4 O12\n1.0\n0.028673 -1.672090 2.751614\n4.300643 5.331688 3.456650\n-11.324088 3.083004 1.859973\nLi Mn Fe O\n12 2 4 12\ndirect\n0.505307 0.601141 0.492301 Li\n0.989372 0.602774 0.994634 Li\n0.492814 0.624539 0.137902 Li\n0.008800 0.623746 0.635884 Li\n0.495910 0.285755 0.469479 Li\n0.013785 0.292628 0.971735 Li\n0.507017 0.940617 0.161187 Li\n0.986107 0.933653 0.658437 Li\n0.000090 0.266269 0.325978 Li\n0.511392 0.268683 0.824420 Li\n0.002124 0.959327 0.304708 Li\n0.487644 0.957552 0.805870 Li\n0.499515 0.613063 0.815414 Mn\n0.999089 0.612825 0.315093 Mn\n0.998441 0.947060 0.984394 Fe\n0.001359 0.279273 0.646134 Fe\n0.497884 0.947439 0.481659 Fe\n0.502809 0.278153 0.148540 Fe\n0.474762 0.757922 0.008370 O\n0.996394 0.749961 0.507928 O\n0.001671 0.475758 0.121966 O\n0.524280 0.468747 0.622382 O\n0.494459 0.414579 0.336747 O\n0.000510 0.418099 0.842034 O\n0.507130 0.810805 0.293586 O\n0.997937 0.808527 0.788322 O\n0.001878 0.086296 0.175345 O\n0.472802 0.086602 0.669806 O\n0.001804 0.139619 0.455573 O\n0.526914 0.139540 0.960336 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 3.59072076571191,
"density_atomic": 0.1066016741542783,
"volume": 281.42147145440487,
"volume_molar": 5.649199046615826,
"formula_full": "Li12 Mn2 Fe4 O12",
"formula_reduced": "Li6Mn(FeO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -191.24594274,
"energy_per_atom": -6.374864758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.64194274,
"band_gap": 2.6438,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0001626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.073000Z",
"spacegroup": 2
},
{
"id": "mp-1175290",
"created_at": "2022-09-04T14:48:27.281946Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.845949 0.000068 0.388696\n-2.056367 14.443487 4.440897\n-2.840611 -0.155907 10.176370\nLi Mn Co O\n14 8 2 24\ndirect\n0.499985 0.166712 0.833314 Li\n0.999955 0.666595 0.333387 Li\n0.621047 0.123400 0.118506 Li\n0.121111 0.623520 0.618544 Li\n0.378936 0.209786 0.548161 Li\n0.878973 0.709964 0.048131 Li\n0.873655 0.377188 0.370221 Li\n0.373825 0.876456 0.871278 Li\n0.626329 0.456153 0.796452 Li\n0.126158 0.956839 0.295408 Li\n0.123363 0.287803 0.958916 Li\n0.623226 0.787146 0.459389 Li\n0.876739 0.046042 0.707392 Li\n0.376620 0.545520 0.207772 Li\n0.498910 0.828921 0.168728 Mn\n0.748970 0.750464 0.747400 Mn\n0.751049 0.082859 0.419280 Mn\n0.001136 0.004468 0.997865 Mn\n0.501197 0.504427 0.498060 Mn\n0.998812 0.328903 0.668625 Mn\n0.248754 0.250465 0.246954 Mn\n0.251283 0.582895 0.919724 Mn\n0.749983 0.416681 0.083330 Co\n0.249962 0.916667 0.583307 Co\n0.053160 0.472400 0.633867 O\n0.553172 0.972566 0.133705 O\n0.446887 0.360943 0.532804 O\n0.946835 0.860860 0.032831 O\n0.808026 0.237854 0.378281 O\n0.308291 0.737821 0.878619 O\n0.191758 0.095475 0.288099 O\n0.691940 0.595445 0.788406 O\n0.055871 0.126345 0.985468 O\n0.555965 0.626443 0.485564 O\n0.944038 0.206879 0.681122 O\n0.444088 0.707074 0.181122 O\n0.306759 0.403747 0.210808 O\n0.806834 0.903175 0.710723 O\n0.193227 0.429551 0.955885 O\n0.693116 0.930208 0.455861 O\n0.556921 0.317581 0.795953 O\n0.057061 0.817840 0.296048 O\n0.442984 0.015596 0.870579 O\n0.943111 0.515744 0.370727 O\n0.310022 0.067912 0.552135 O\n0.810081 0.567757 0.052383 O\n0.689937 0.265486 0.114342 O\n0.189937 0.765428 0.614527 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9521742929811228,
"density_atomic": 0.11000414148833652,
"volume": 436.3472079375241,
"volume_molar": 5.4744673050682495,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -331.07363359,
"energy_per_atom": -6.897367366458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.96563359,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0071479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:25.640000Z",
"spacegroup": 12
},
{
"id": "mp-1211005",
"created_at": "2022-09-04T14:48:27.281497Z",
"structure_string": "Li2 Tb2 W4 O16\n1.0\n5.878586 0.000000 0.000000\n0.000000 5.137804 0.000000\n0.000000 4.378660 10.096878\nLi Tb W O\n2 2 4 16\ndirect\n0.693134 0.000000 0.750000 Li\n0.306866 0.000000 0.250000 Li\n0.306612 0.500000 0.750000 Tb\n0.693388 0.500000 0.250000 Tb\n0.825345 0.736189 0.513616 W\n0.174655 0.263811 0.486384 W\n0.825345 0.263811 0.986384 W\n0.174655 0.736189 0.013616 W\n0.892357 0.852505 0.096159 O\n0.107643 0.147495 0.903841 O\n0.892357 0.147495 0.403841 O\n0.107643 0.852505 0.596159 O\n0.372927 0.721325 0.887770 O\n0.627073 0.278675 0.112230 O\n0.372927 0.278675 0.612230 O\n0.627073 0.721325 0.387770 O\n0.912957 0.647562 0.888494 O\n0.087043 0.352438 0.111506 O\n0.912957 0.352438 0.611506 O\n0.087043 0.647562 0.388494 O\n0.626937 0.768252 0.634511 O\n0.373063 0.231748 0.365489 O\n0.626937 0.231748 0.865489 O\n0.373063 0.768252 0.134511 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Tb",
"W",
"O"
],
"chemical_system": "Li-O-Tb-W",
"density": 7.204414677152872,
"density_atomic": 0.07869981734792227,
"volume": 304.9562350811938,
"volume_molar": 7.65203905541083,
"formula_full": "Li2 Tb2 W4 O16",
"formula_reduced": "LiTb(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -207.9271092,
"energy_per_atom": -8.66362955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.1831092,
"band_gap": 3.7751,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:20.765000Z",
"spacegroup": 13
}
]
}