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_stable&page=140",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=138",
"results": [
{
"id": "mp-1009230",
"created_at": "2022-09-04T14:39:34.997239Z",
"structure_string": "Nd1 As1\n1.0\n3.883810 0.000000 0.000000\n0.000000 3.883810 0.000000\n0.000000 0.000000 3.276625\nNd As\n1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 As\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Nd",
"As"
],
"chemical_system": "As-Nd",
"density": 7.363339608923688,
"density_atomic": 0.040465722961245225,
"volume": 49.42454634791616,
"volume_molar": 14.882078755314753,
"formula_full": "Nd1 As1",
"formula_reduced": "NdAs",
"formula_anonymous": "AB",
"energy": -11.567198,
"energy_per_atom": -5.783599,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.567198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.932000Z",
"spacegroup": 123
},
{
"id": "mp-1228881",
"created_at": "2022-09-04T14:39:35.020313Z",
"structure_string": "Cs2 Mn2 Cu2 F12\n1.0\n-3.603916 3.889584 5.266318\n3.603916 -3.889584 5.266318\n3.603916 3.889584 -5.266318\nCs Mn Cu F\n2 2 2 12\ndirect\n0.873491 0.623491 0.250000 Cs\n0.126509 0.376509 0.750000 Cs\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.823192 0.073192 0.750000 F\n0.434149 0.684149 0.750000 F\n0.827180 0.690959 0.757087 F\n0.433872 0.070093 0.742913 F\n0.827180 0.070093 0.136221 F\n0.433872 0.690959 0.363779 F\n0.176808 0.926808 0.250000 F\n0.565851 0.315851 0.250000 F\n0.172820 0.309041 0.242913 F\n0.566128 0.929907 0.257087 F\n0.172820 0.929907 0.863779 F\n0.566128 0.309041 0.636221 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"Mn",
"Cu",
"F"
],
"chemical_system": "Cs-Cu-F-Mn",
"density": 4.109404372917035,
"density_atomic": 0.06095756620000024,
"volume": 295.2873797641863,
"volume_molar": 9.879234253286143,
"formula_full": "Cs2 Mn2 Cu2 F12",
"formula_reduced": "CsMnCuF6",
"formula_anonymous": "ABCD6",
"energy": -97.34111123,
"energy_per_atom": -5.407839512777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.46111123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.6148397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.464000Z",
"spacegroup": 74
},
{
"id": "mp-1183348",
"created_at": "2022-09-04T14:39:35.023493Z",
"structure_string": "Au6 Br2\n1.0\n3.382120 -5.858004 0.000000\n3.382120 5.858004 0.000000\n0.000000 0.000000 4.483426\nAu Br\n6 2\ndirect\n0.145424 0.290849 0.250000 Au\n0.709151 0.854576 0.250000 Au\n0.145424 0.854576 0.250000 Au\n0.854576 0.709151 0.750000 Au\n0.290849 0.145424 0.750000 Au\n0.854576 0.145424 0.750000 Au\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Au",
"Br"
],
"chemical_system": "Au-Br",
"density": 12.53995184875719,
"density_atomic": 0.04503097069672884,
"volume": 177.65550855827186,
"volume_molar": 13.373330991591223,
"formula_full": "Au6 Br2",
"formula_reduced": "Au3Br",
"formula_anonymous": "AB3",
"energy": -21.54927398,
"energy_per_atom": -2.6936592475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.48127398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.775000Z",
"spacegroup": 194
},
{
"id": "mp-1214012",
"created_at": "2022-09-04T14:39:35.026425Z",
"structure_string": "Cs4 Nb24 Cl60\n1.0\n9.590718 0.000000 0.000000\n0.000000 13.862034 0.000000\n0.000000 0.000000 18.308742\nCs Nb Cl\n4 24 60\ndirect\n0.815767 0.253900 0.750000 Cs\n0.184233 0.746100 0.250000 Cs\n0.815767 0.746100 0.750000 Cs\n0.184233 0.253900 0.250000 Cs\n0.077873 0.500000 0.104637 Nb\n0.922127 0.500000 0.895363 Nb\n0.077873 0.500000 0.395363 Nb\n0.922127 0.500000 0.604637 Nb\n0.144498 0.392953 0.529183 Nb\n0.855502 0.607047 0.470817 Nb\n0.144498 0.607047 0.970817 Nb\n0.855502 0.392953 0.470817 Nb\n0.855502 0.392953 0.029183 Nb\n0.144498 0.607047 0.529183 Nb\n0.855502 0.607047 0.029183 Nb\n0.144498 0.392953 0.970817 Nb\n0.331661 0.107378 0.668890 Nb\n0.668339 0.892622 0.331110 Nb\n0.331661 0.892622 0.831110 Nb\n0.668339 0.107378 0.331110 Nb\n0.668339 0.107378 0.168890 Nb\n0.331661 0.892622 0.668890 Nb\n0.668339 0.892622 0.168890 Nb\n0.331661 0.107378 0.831110 Nb\n0.546170 0.000000 0.750000 Nb\n0.453830 0.000000 0.250000 Nb\n0.119044 0.000000 0.750000 Nb\n0.880956 0.000000 0.250000 Nb\n0.328768 0.250382 0.566392 Cl\n0.671232 0.749618 0.433608 Cl\n0.328768 0.749618 0.933608 Cl\n0.671232 0.250382 0.433608 Cl\n0.671232 0.250382 0.066392 Cl\n0.328768 0.749618 0.566392 Cl\n0.671232 0.749618 0.066392 Cl\n0.328768 0.250382 0.933608 Cl\n0.079713 0.378692 0.658508 Cl\n0.920287 0.621308 0.341492 Cl\n0.079713 0.621308 0.841492 Cl\n0.920287 0.378692 0.341492 Cl\n0.920287 0.378692 0.158508 Cl\n0.079713 0.621308 0.658508 Cl\n0.920287 0.621308 0.158508 Cl\n0.079713 0.378692 0.841492 Cl\n0.586970 0.120484 0.651078 Cl\n0.413030 0.879516 0.348922 Cl\n0.586970 0.879516 0.848922 Cl\n0.413030 0.120484 0.348922 Cl\n0.413030 0.120484 0.151078 Cl\n0.586970 0.879516 0.651078 Cl\n0.413030 0.879516 0.151078 Cl\n0.586970 0.120484 0.848922 Cl\n0.336962 0.500000 0.568208 Cl\n0.663038 0.500000 0.431792 Cl\n0.336962 0.500000 0.931792 Cl\n0.663038 0.500000 0.068208 Cl\n0.342893 0.249823 0.750000 Cl\n0.657107 0.750177 0.250000 Cl\n0.342893 0.750177 0.750000 Cl\n0.657107 0.249823 0.250000 Cl\n0.329588 0.000000 0.561162 Cl\n0.670412 0.000000 0.438838 Cl\n0.329588 0.000000 0.938838 Cl\n0.670412 0.000000 0.061162 Cl\n0.818403 0.500000 0.750000 Cl\n0.181597 0.500000 0.250000 Cl\n0.831597 0.000000 0.750000 Cl\n0.168403 0.000000 0.250000 Cl\n0.265699 0.377402 0.090172 Cl\n0.734301 0.622598 0.909828 Cl\n0.265699 0.622598 0.409828 Cl\n0.734301 0.377402 0.909828 Cl\n0.734301 0.377402 0.590172 Cl\n0.265699 0.622598 0.090172 Cl\n0.734301 0.622598 0.590172 Cl\n0.265699 0.377402 0.409828 Cl\n0.076612 0.122064 0.654380 Cl\n0.923388 0.877936 0.345620 Cl\n0.076612 0.877936 0.845620 Cl\n0.923388 0.122064 0.345620 Cl\n0.923388 0.122064 0.154380 Cl\n0.076612 0.877936 0.654380 Cl\n0.923388 0.877936 0.154380 Cl\n0.076612 0.122064 0.845620 Cl\n0.000000 0.250903 0.500000 Cl\n0.000000 0.749097 0.500000 Cl\n0.000000 0.749097 0.000000 Cl\n0.000000 0.250903 0.000000 Cl\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Cs",
"Nb",
"Cl"
],
"chemical_system": "Cl-Cs-Nb",
"density": 3.334978287476002,
"density_atomic": 0.03615314526508085,
"volume": 2434.0897411489213,
"volume_molar": 16.65730800417133,
"formula_full": "Cs4 Nb24 Cl60",
"formula_reduced": "Cs(Nb2Cl5)3",
"formula_anonymous": "AB6C15",
"energy": -511.04539545,
"energy_per_atom": -5.807334039204545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -474.20539545,
"band_gap": 0.9408999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.828000Z",
"spacegroup": 51
},
{
"id": "mp-1094179",
"created_at": "2022-09-04T14:39:35.032133Z",
"structure_string": "La2 Mg4\n1.0\n3.035580 -5.053110 0.000000\n3.035580 5.053110 0.000000\n0.000000 0.000000 5.538973\nLa Mg\n2 4\ndirect\n0.680891 0.680891 0.750000 La\n0.319109 0.319109 0.250000 La\n0.989284 0.325661 0.750000 Mg\n0.325661 0.989284 0.750000 Mg\n0.674339 0.010716 0.250000 Mg\n0.010716 0.674339 0.250000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 3.664852640746882,
"density_atomic": 0.035309500290609266,
"volume": 169.92593921233512,
"volume_molar": 17.055298745198094,
"formula_full": "La2 Mg4",
"formula_reduced": "LaMg2",
"formula_anonymous": "AB2",
"energy": -16.27328708,
"energy_per_atom": -2.712214513333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.27328708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.461000Z",
"spacegroup": 63
},
{
"id": "mp-862867",
"created_at": "2022-09-04T14:39:35.034290Z",
"structure_string": "Pa2 Se6\n1.0\n3.063619 -5.306344 0.000000\n3.063619 5.306344 0.000000\n0.000000 0.000000 5.268830\nPa Se\n2 6\ndirect\n0.666667 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n0.824633 0.175367 0.750000 Se\n0.350735 0.175367 0.750000 Se\n0.824633 0.649265 0.750000 Se\n0.175367 0.824633 0.250000 Se\n0.649265 0.824633 0.250000 Se\n0.175367 0.350735 0.250000 Se\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pa",
"Se"
],
"chemical_system": "Pa-Se",
"density": 9.071362881907188,
"density_atomic": 0.04669986765891592,
"volume": 171.30669530864597,
"volume_molar": 12.89541290348872,
"formula_full": "Pa2 Se6",
"formula_reduced": "PaSe3",
"formula_anonymous": "AB3",
"energy": -49.6619784,
"energy_per_atom": -6.2077473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.8299784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.923000Z",
"spacegroup": 194
},
{
"id": "mp-27529",
"created_at": "2022-09-04T14:39:35.048653Z",
"structure_string": "P2 I6\n1.0\n3.732422 -6.464744 0.000000\n3.732422 6.464744 0.000000\n0.000000 0.000000 8.432797\nP I\n2 6\ndirect\n0.666667 0.333333 0.629634 P\n0.333333 0.666667 0.129634 P\n0.353392 0.309121 0.505455 I\n0.646608 0.690879 0.005455 I\n0.309121 0.955729 0.005455 I\n0.955729 0.646608 0.505455 I\n0.690879 0.044271 0.505455 I\n0.044271 0.353392 0.005455 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"P",
"I"
],
"chemical_system": "I-P",
"density": 3.359717132738262,
"density_atomic": 0.01965831424460843,
"volume": 406.9524935076319,
"volume_molar": 30.634064981699318,
"formula_full": "P2 I6",
"formula_reduced": "PI3",
"formula_anonymous": "AB3",
"energy": -22.70908787,
"energy_per_atom": -2.83863598375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.43508787,
"band_gap": 2.2746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.497000Z",
"spacegroup": 173
},
{
"id": "mp-1215939",
"created_at": "2022-09-04T14:39:35.163470Z",
"structure_string": "Y1 Cu1 Si2 Ni1\n1.0\n-1.990642 1.990642 4.904624\n1.990642 -1.990642 4.904624\n1.990642 1.990642 -4.904624\nY Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.750000 0.500000 Cu\n0.622078 0.622078 0.000000 Si\n0.377922 0.377922 0.000000 Si\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Si",
"Ni"
],
"chemical_system": "Cu-Ni-Si-Y",
"density": 5.709820052417954,
"density_atomic": 0.06431584327891467,
"volume": 77.74134249187715,
"volume_molar": 9.363386147149066,
"formula_full": "Y1 Cu1 Si2 Ni1",
"formula_reduced": "YCuSi2Ni",
"formula_anonymous": "ABCD2",
"energy": -30.65068631,
"energy_per_atom": -6.130137262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.79268631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.815000Z",
"spacegroup": 119
},
{
"id": "mp-729033",
"created_at": "2022-09-04T14:39:35.003985Z",
"structure_string": "Mn4 Cu4 H40 Se8 Cl8 O40\n1.0\n7.214702 0.000000 0.000000\n0.000000 9.242635 0.000000\n0.000000 0.000000 18.734812\nMn Cu H Se Cl O\n4 4 40 8 8 40\ndirect\n0.933433 0.645806 0.250000 Mn\n0.566567 0.145806 0.250000 Mn\n0.066567 0.354194 0.750000 Mn\n0.433433 0.854194 0.750000 Mn\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.611574 0.562778 0.440188 H\n0.888426 0.062778 0.059812 H\n0.388426 0.437222 0.940188 H\n0.111574 0.937222 0.559812 H\n0.388426 0.437222 0.559812 H\n0.111574 0.937222 0.940188 H\n0.611574 0.562778 0.059812 H\n0.888426 0.062778 0.440188 H\n0.732412 0.824769 0.342920 H\n0.767588 0.324769 0.157080 H\n0.267588 0.175231 0.842920 H\n0.232412 0.675231 0.657080 H\n0.267588 0.175231 0.657080 H\n0.232412 0.675231 0.842920 H\n0.732412 0.824769 0.157080 H\n0.767588 0.324769 0.342920 H\n0.903692 0.770017 0.385981 H\n0.596308 0.270017 0.114019 H\n0.096308 0.229983 0.885981 H\n0.403692 0.729983 0.614019 H\n0.096308 0.229983 0.614019 H\n0.403692 0.729983 0.885981 H\n0.903692 0.770017 0.114019 H\n0.596308 0.270017 0.385981 H\n0.522659 0.652759 0.250000 H\n0.977341 0.152759 0.250000 H\n0.477341 0.347241 0.750000 H\n0.022659 0.847241 0.750000 H\n0.585735 0.491265 0.250000 H\n0.914265 0.991265 0.250000 H\n0.414265 0.508735 0.750000 H\n0.085735 0.008735 0.750000 H\n0.262217 0.814960 0.290908 H\n0.237783 0.314960 0.209092 H\n0.737783 0.185040 0.790908 H\n0.762217 0.685040 0.709092 H\n0.737783 0.185040 0.709092 H\n0.762217 0.685040 0.790908 H\n0.262217 0.814960 0.209092 H\n0.237783 0.314960 0.290908 H\n0.337046 0.691455 0.452853 Se\n0.162954 0.191455 0.047147 Se\n0.662954 0.308545 0.952853 Se\n0.837046 0.808545 0.547147 Se\n0.662954 0.308545 0.547147 Se\n0.837046 0.808545 0.952853 Se\n0.337046 0.691455 0.047147 Se\n0.162954 0.191455 0.452853 Se\n0.035350 0.463339 0.346467 Cl\n0.464650 0.963339 0.153533 Cl\n0.964650 0.536661 0.846467 Cl\n0.535350 0.036661 0.653533 Cl\n0.964650 0.536661 0.653533 Cl\n0.535350 0.036661 0.846467 Cl\n0.035350 0.463339 0.153533 Cl\n0.464650 0.963339 0.346467 Cl\n0.443583 0.790089 0.520326 O\n0.056417 0.290089 0.979674 O\n0.556417 0.209911 0.020326 O\n0.943583 0.709911 0.479674 O\n0.556417 0.209911 0.479674 O\n0.943583 0.709911 0.020326 O\n0.443583 0.790089 0.979674 O\n0.056417 0.290089 0.520326 O\n0.266728 0.540704 0.500845 O\n0.233272 0.040704 0.999155 O\n0.733272 0.459296 0.000845 O\n0.766728 0.959296 0.499155 O\n0.733272 0.459296 0.499155 O\n0.766728 0.959296 0.000845 O\n0.266728 0.540704 0.999155 O\n0.233272 0.040704 0.500845 O\n0.530724 0.619907 0.406583 O\n0.969276 0.119907 0.093417 O\n0.469276 0.380093 0.906583 O\n0.030724 0.880093 0.593417 O\n0.469276 0.380093 0.593417 O\n0.030724 0.880093 0.906583 O\n0.530724 0.619907 0.093417 O\n0.969276 0.119907 0.406583 O\n0.863710 0.798571 0.337165 O\n0.636290 0.298571 0.162835 O\n0.136290 0.201429 0.837165 O\n0.363710 0.701429 0.662835 O\n0.136290 0.201429 0.662835 O\n0.363710 0.701429 0.837165 O\n0.863710 0.798571 0.162835 O\n0.636290 0.298571 0.337165 O\n0.632409 0.589619 0.250000 O\n0.867591 0.089619 0.250000 O\n0.367591 0.410381 0.750000 O\n0.132409 0.910381 0.750000 O\n0.220577 0.755481 0.250000 O\n0.279423 0.255481 0.250000 O\n0.779423 0.244519 0.750000 O\n0.720577 0.744519 0.750000 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Mn",
"Cu",
"H",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-Mn-O-Se",
"density": 2.750794057593741,
"density_atomic": 0.0832472315731847,
"volume": 1249.2907936352337,
"volume_molar": 7.234043278311048,
"formula_full": "Mn4 Cu4 H40 Se8 Cl8 O40",
"formula_reduced": "MnCuH10Se2(ClO5)2",
"formula_anonymous": "ABC2D2E10F10",
"energy": -560.99708649,
"energy_per_atom": -5.3942027547115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.93308649,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9983768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.545000Z",
"spacegroup": 62
},
{
"id": "mp-1105135",
"created_at": "2022-09-04T14:39:35.008799Z",
"structure_string": "Rb4 Cd4 Ge4 As8\n1.0\n8.269272 0.036134 2.125293\n1.842320 8.017788 2.831424\n0.026798 0.042712 8.925072\nRb Cd Ge As\n4 4 4 8\ndirect\n0.453840 0.765629 0.320994 Rb\n0.546160 0.234371 0.679006 Rb\n0.440038 0.800405 0.813294 Rb\n0.559962 0.199595 0.186706 Rb\n0.994852 0.897186 0.687825 Cd\n0.005148 0.102814 0.312175 Cd\n0.968547 0.819289 0.169485 Cd\n0.031453 0.180711 0.830515 Cd\n0.959199 0.586713 0.597336 Ge\n0.040801 0.413287 0.402664 Ge\n0.152309 0.448762 0.975204 Ge\n0.847691 0.551238 0.024796 Ge\n0.808219 0.871854 0.462467 As\n0.191781 0.128146 0.537533 As\n0.782487 0.406919 0.316632 As\n0.217513 0.593081 0.683368 As\n0.768431 0.864019 0.962566 As\n0.231569 0.135981 0.037434 As\n0.766579 0.448302 0.829822 As\n0.233421 0.551698 0.170178 As\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Rb",
"Cd",
"Ge",
"As"
],
"chemical_system": "As-Cd-Ge-Rb",
"density": 4.733491144037488,
"density_atomic": 0.03390619271658495,
"volume": 589.8627477044084,
"volume_molar": 17.761182478781574,
"formula_full": "Rb4 Cd4 Ge4 As8",
"formula_reduced": "RbCdGeAs2",
"formula_anonymous": "ABCD2",
"energy": -69.46012532,
"energy_per_atom": -3.473006266,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.46012532,
"band_gap": 0.7365000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.568000Z",
"spacegroup": 2
},
{
"id": "mp-768864",
"created_at": "2022-09-04T14:39:35.009786Z",
"structure_string": "K2 Nd2 O4\n1.0\n1.818956 -3.150525 0.000000\n1.818956 3.150525 0.000000\n0.000000 0.000000 12.693088\nK Nd O\n2 2 4\ndirect\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.404887 O\n0.333333 0.666667 0.095113 O\n0.666667 0.333333 0.595113 O\n0.666667 0.333333 0.904887 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Nd",
"O"
],
"chemical_system": "K-Nd-O",
"density": 4.9158607942380135,
"density_atomic": 0.05499048834084888,
"volume": 145.47970460661134,
"volume_molar": 10.951240735802923,
"formula_full": "K2 Nd2 O4",
"formula_reduced": "KNdO2",
"formula_anonymous": "ABC2",
"energy": -55.13912366,
"energy_per_atom": -6.8923904575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.39112366,
"band_gap": 3.8089,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.817000Z",
"spacegroup": 194
},
{
"id": "mp-1176081",
"created_at": "2022-09-04T14:39:35.045278Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.997556 0.000000 0.000000\n-0.364050 5.962832 0.000000\n-1.730795 -2.458444 9.624439\nLi Mn Co O\n9 2 5 16\ndirect\n0.259218 0.865143 0.743759 Li\n0.243490 0.386192 0.256085 Li\n0.741943 0.624952 0.743599 Li\n0.747137 0.128165 0.253568 Li\n0.244334 0.372915 0.747288 Li\n0.260928 0.866219 0.254653 Li\n0.749809 0.127557 0.747365 Li\n0.748202 0.632546 0.254450 Li\n0.498962 0.747314 0.498729 Li\n0.999381 0.996036 0.998551 Mn\n0.499291 0.253342 0.000364 Mn\n0.010703 0.508971 0.502014 Co\n0.500357 0.747307 0.999400 Co\n0.504766 0.251164 0.500442 Co\n0.000253 0.502761 0.001697 Co\n0.996114 0.993936 0.497014 Co\n0.134727 0.178808 0.881293 O\n0.111288 0.666997 0.380970 O\n0.635125 0.921766 0.879503 O\n0.638978 0.423827 0.392933 O\n0.142322 0.674230 0.886973 O\n0.125641 0.210292 0.398469 O\n0.641207 0.434317 0.884815 O\n0.644481 0.953288 0.388235 O\n0.347138 0.549104 0.613600 O\n0.363281 0.070249 0.117461 O\n0.857698 0.329815 0.616624 O\n0.858969 0.817030 0.115523 O\n0.366157 0.073408 0.607357 O\n0.360044 0.576762 0.117281 O\n0.904080 0.792000 0.604022 O\n0.863978 0.323589 0.115965 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.186032614428436,
"density_atomic": 0.11157433608243324,
"volume": 286.8043057532316,
"volume_molar": 5.397424686937621,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.63600933,
"energy_per_atom": -6.4886252915625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.11800933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.799000Z",
"spacegroup": 1
}
]
}