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=-updated_at&page=11557",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=11555",
"results": [
{
"id": "mp-1106171",
"created_at": "2022-09-04T14:39:39.917830Z",
"structure_string": "Gd1 Ni12 B6\n1.0\n4.759254 2.747756 2.463679\n-4.759254 2.747756 2.463679\n0.000000 -5.495513 2.463679\nGd Ni B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Gd\n0.868762 0.131238 0.500000 Ni\n0.131238 0.500000 0.868762 Ni\n0.500000 0.868762 0.131238 Ni\n0.868762 0.500000 0.131238 Ni\n0.500000 0.131238 0.868762 Ni\n0.131238 0.868762 0.500000 Ni\n0.812236 0.546905 0.546905 Ni\n0.546905 0.546905 0.812236 Ni\n0.546905 0.812236 0.546905 Ni\n0.187764 0.453095 0.453095 Ni\n0.453095 0.453095 0.187764 Ni\n0.453095 0.187764 0.453095 Ni\n0.333110 0.766107 0.766107 B\n0.766107 0.766107 0.333110 B\n0.766107 0.333110 0.766107 B\n0.666890 0.233893 0.233893 B\n0.233893 0.233893 0.666890 B\n0.233893 0.666890 0.233893 B\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Gd",
"Ni",
"B"
],
"chemical_system": "B-Gd-Ni",
"density": 7.958155522034839,
"density_atomic": 0.09828814253107311,
"volume": 193.30917759477734,
"volume_molar": 6.1270267246083545,
"formula_full": "Gd1 Ni12 B6",
"formula_reduced": "Gd(Ni2B)6",
"formula_anonymous": "AB6C12",
"energy": -130.94059889,
"energy_per_atom": -6.891610467894736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.94059889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1217026,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.933000Z",
"spacegroup": 166
},
{
"id": "mp-1078889",
"created_at": "2022-09-04T14:39:49.041026Z",
"structure_string": "La2 As4 Ir4\n1.0\n4.332635 0.000000 0.000000\n0.000000 4.332635 0.000000\n0.000000 0.000000 10.151260\nLa As Ir\n2 4 4\ndirect\n0.000000 0.500000 0.245259 La\n0.500000 0.000000 0.754741 La\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.000000 0.500000 0.638276 As\n0.500000 0.000000 0.361724 As\n0.000000 0.000000 0.500000 Ir\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.881186 Ir\n0.500000 0.000000 0.118814 Ir\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"As",
"Ir"
],
"chemical_system": "As-Ir-La",
"density": 11.7324270248956,
"density_atomic": 0.052477826727748304,
"volume": 190.5566717135482,
"volume_molar": 11.475590998160976,
"formula_full": "La2 As4 Ir4",
"formula_reduced": "La(AsIr)2",
"formula_anonymous": "AB2C2",
"energy": -71.97972206,
"energy_per_atom": -7.197972206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.97972206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.930000Z",
"spacegroup": 129
},
{
"id": "mp-1228828",
"created_at": "2022-09-04T14:39:10.166890Z",
"structure_string": "As2 H2 Pb2 O8\n1.0\n6.880097 0.000000 0.000000\n0.000000 4.988690 0.000000\n0.000000 0.568579 5.927779\nAs H Pb O\n2 2 2 8\ndirect\n0.794244 0.506549 0.257523 As\n0.205756 0.506549 0.757523 As\n0.524742 0.480948 0.011510 H\n0.475258 0.480948 0.511510 H\n0.198360 0.996804 0.244614 Pb\n0.801640 0.996804 0.744614 Pb\n0.930781 0.247661 0.387663 O\n0.932351 0.750049 0.106238 O\n0.067649 0.750049 0.606238 O\n0.069219 0.247661 0.887663 O\n0.648572 0.360888 0.056881 O\n0.645282 0.641101 0.447570 O\n0.354718 0.641101 0.947570 O\n0.351428 0.360888 0.556881 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"As",
"H",
"Pb",
"O"
],
"chemical_system": "As-H-O-Pb",
"density": 5.66623497800498,
"density_atomic": 0.06881053794872259,
"volume": 203.4572089878553,
"volume_molar": 8.751771079725726,
"formula_full": "As2 H2 Pb2 O8",
"formula_reduced": "AsHPbO4",
"formula_anonymous": "ABCD4",
"energy": -86.18730733999999,
"energy_per_atom": -6.156236238571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.69130734,
"band_gap": 3.1361000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.930000Z",
"spacegroup": 7
},
{
"id": "mp-1232049",
"created_at": "2022-09-04T14:39:34.906974Z",
"structure_string": "Nd16 Mg8 Se32\n1.0\n8.147051 0.000000 0.000000\n0.000000 13.605262 0.000000\n0.000000 0.000000 13.648757\nNd Mg Se\n16 8 32\ndirect\n0.885444 0.108213 0.684966 Nd\n0.114556 0.891787 0.184966 Nd\n0.885444 0.391787 0.184966 Nd\n0.114556 0.608213 0.684966 Nd\n0.383727 0.126706 0.326338 Nd\n0.616273 0.873294 0.826338 Nd\n0.383727 0.373294 0.826338 Nd\n0.616273 0.626706 0.326338 Nd\n0.630907 0.134363 0.992800 Nd\n0.369093 0.865637 0.492800 Nd\n0.630907 0.365637 0.492800 Nd\n0.369093 0.634363 0.992800 Nd\n0.130991 0.134941 0.993482 Nd\n0.869009 0.865059 0.493482 Nd\n0.130991 0.365059 0.493482 Nd\n0.869009 0.634941 0.993482 Nd\n0.385249 0.112108 0.692824 Mg\n0.614751 0.887892 0.192824 Mg\n0.385249 0.387892 0.192824 Mg\n0.614751 0.612108 0.692824 Mg\n0.880395 0.126083 0.320036 Mg\n0.119605 0.873917 0.820036 Mg\n0.880395 0.373917 0.820036 Mg\n0.119605 0.626083 0.320036 Mg\n0.881698 0.010521 0.879913 Se\n0.118302 0.989479 0.379913 Se\n0.881698 0.489479 0.379913 Se\n0.118302 0.510521 0.879913 Se\n0.382938 0.028524 0.128626 Se\n0.617062 0.971476 0.628626 Se\n0.382938 0.471476 0.628626 Se\n0.617062 0.528524 0.128626 Se\n0.373646 0.025827 0.867652 Se\n0.626354 0.974173 0.367652 Se\n0.373646 0.474173 0.367652 Se\n0.626354 0.525827 0.867652 Se\n0.874546 0.047134 0.139233 Se\n0.125454 0.952866 0.639233 Se\n0.874546 0.452866 0.639233 Se\n0.125454 0.547134 0.139233 Se\n0.881805 0.209270 0.496967 Se\n0.118195 0.790730 0.996967 Se\n0.881805 0.290730 0.996967 Se\n0.118195 0.709270 0.496967 Se\n0.381760 0.210339 0.523140 Se\n0.618240 0.789661 0.023140 Se\n0.381760 0.289661 0.023140 Se\n0.618240 0.710339 0.523140 Se\n0.134068 0.231803 0.773700 Se\n0.865932 0.768197 0.273700 Se\n0.134068 0.268197 0.273700 Se\n0.865932 0.731803 0.773700 Se\n0.637440 0.232937 0.777323 Se\n0.362560 0.767063 0.277323 Se\n0.637440 0.267063 0.277323 Se\n0.362560 0.732937 0.777323 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Se"
],
"chemical_system": "Mg-Nd-Se",
"density": 5.519923390403303,
"density_atomic": 0.037015837571984324,
"volume": 1512.865942614357,
"volume_molar": 16.269092245417394,
"formula_full": "Nd16 Mg8 Se32",
"formula_reduced": "Nd2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -308.71586883,
"energy_per_atom": -5.512783371964285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.61186883,
"band_gap": 1.0584000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.929000Z",
"spacegroup": 29
},
{
"id": "mp-1184868",
"created_at": "2022-09-04T14:39:44.526375Z",
"structure_string": "K3 Hf1\n1.0\n5.787607 0.000000 0.000000\n0.000000 5.787607 0.000000\n0.000000 0.000000 5.787607\nK Hf\n3 1\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Hf\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Hf"
],
"chemical_system": "Hf-K",
"density": 2.5335413508959985,
"density_atomic": 0.020633024392589166,
"volume": 193.86396894081577,
"volume_molar": 29.186902731346517,
"formula_full": "K3 Hf1",
"formula_reduced": "K3Hf",
"formula_anonymous": "AB3",
"energy": -8.56440618,
"energy_per_atom": -2.141101545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.56440618,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1866278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.928000Z",
"spacegroup": 221
},
{
"id": "mp-31160",
"created_at": "2022-09-04T14:39:40.994937Z",
"structure_string": "Ca2 Zn2 Sn2\n1.0\n2.352848 -4.075253 0.000000\n2.352848 4.075253 0.000000\n0.000000 0.000000 7.565690\nCa Zn Sn\n2 2 2\ndirect\n0.000000 0.000000 0.246255 Ca\n0.000000 0.000000 0.746255 Ca\n0.333333 0.666667 0.055031 Zn\n0.666667 0.333333 0.555031 Zn\n0.333333 0.666667 0.464514 Sn\n0.666667 0.333333 0.964514 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Sn"
],
"chemical_system": "Ca-Sn-Zn",
"density": 5.131943953353362,
"density_atomic": 0.041354641949096146,
"volume": 145.08649373353205,
"volume_molar": 14.562188127303134,
"formula_full": "Ca2 Zn2 Sn2",
"formula_reduced": "CaZnSn",
"formula_anonymous": "ABC",
"energy": -17.65064967,
"energy_per_atom": -2.941774945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.65064967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.925000Z",
"spacegroup": 186
},
{
"id": "mp-1223101",
"created_at": "2022-09-04T14:39:10.235309Z",
"structure_string": "La8 Bi3 Sb3\n1.0\n4.887047 6.909691 0.000000\n-4.887047 6.909691 0.000000\n0.000000 6.896012 6.917706\nLa Bi Sb\n8 3 3\ndirect\n0.350401 0.996696 0.258610 La\n0.142127 0.498773 0.111609 La\n0.501227 0.857873 0.888391 La\n0.003304 0.649599 0.741390 La\n0.645061 0.503872 0.603451 La\n0.856169 0.994567 0.258512 La\n0.496128 0.354939 0.396549 La\n0.005433 0.143831 0.741488 La\n0.248404 0.250313 0.876800 Bi\n0.749687 0.751596 0.123200 Bi\n0.627102 0.372898 0.000000 Bi\n0.873237 0.126763 0.500000 Sb\n0.126504 0.624785 0.373838 Sb\n0.375215 0.873496 0.626162 Sb\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Bi",
"Sb"
],
"chemical_system": "Bi-La-Sb",
"density": 7.476307247499308,
"density_atomic": 0.0299661395239079,
"volume": 467.19398035340436,
"volume_molar": 20.09648508509197,
"formula_full": "La8 Bi3 Sb3",
"formula_reduced": "La8(BiSb)3",
"formula_anonymous": "A3B3C8",
"energy": -78.58051909999999,
"energy_per_atom": -5.61289422142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.0045191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.772804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.925000Z",
"spacegroup": 5
},
{
"id": "mp-1518454",
"created_at": "2022-09-04T14:39:13.020849Z",
"structure_string": "Ba2 Sr2 Dy2 Nb2 O12\n1.0\n5.973343 -0.025526 -0.007411\n-0.026938 5.977780 -0.011478\n-0.011890 -0.017487 8.459495\nBa Sr Dy Nb O\n2 2 2 2 12\ndirect\n0.504206 0.519093 0.249981 Ba\n0.495794 0.480907 0.750019 Ba\n0.996534 0.023221 0.250593 Sr\n0.003466 0.976779 0.749407 Sr\n-0.000000 0.500000 -0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.000000 -0.000000 Nb\n-0.000000 0.500000 0.500000 Nb\n0.231667 0.204884 0.966415 O\n0.261623 0.711061 0.529565 O\n0.768333 0.795116 0.033585 O\n0.738377 0.288939 0.470435 O\n0.290602 0.737374 0.969095 O\n0.203056 0.229656 0.532384 O\n0.709398 0.262626 0.030905 O\n0.796944 0.770344 0.467616 O\n0.432820 0.994274 0.236329 O\n0.054021 0.484738 0.263657 O\n0.567180 0.005726 0.763671 O\n0.945979 0.515262 0.736343 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Dy",
"Nb",
"O"
],
"chemical_system": "Ba-Dy-Nb-O-Sr",
"density": 6.336862156786967,
"density_atomic": 0.06621235441102467,
"volume": 302.0584327185608,
"volume_molar": 9.095191997880814,
"formula_full": "Ba2 Sr2 Dy2 Nb2 O12",
"formula_reduced": "BaSrDyNbO6",
"formula_anonymous": "ABCDE6",
"energy": -165.12128639,
"energy_per_atom": -8.2560643195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.87728639,
"band_gap": 3.0423,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.920000Z",
"spacegroup": 2
},
{
"id": "mp-1190598",
"created_at": "2022-09-04T14:39:11.934831Z",
"structure_string": "K4 H4 C4 O10\n1.0\n3.153846 4.669439 0.000000\n-3.153846 4.669439 0.000000\n0.000000 3.697988 10.145808\nK H C O\n4 4 4 10\ndirect\n0.700372 0.037103 0.131334 K\n0.962897 0.299628 0.368666 K\n0.299628 0.962897 0.868666 K\n0.037103 0.700372 0.631334 K\n0.365932 0.560997 0.193314 H\n0.439003 0.634068 0.306686 H\n0.634068 0.439003 0.806686 H\n0.560997 0.365932 0.693314 H\n0.089982 0.441573 0.052500 C\n0.558427 0.910018 0.447500 C\n0.910018 0.558427 0.947500 C\n0.441573 0.089982 0.552500 C\n0.143329 0.606171 0.091350 O\n0.393829 0.856671 0.408650 O\n0.856671 0.393829 0.908650 O\n0.606171 0.143329 0.591350 O\n0.166071 0.196065 0.091505 O\n0.803935 0.833929 0.408495 O\n0.833929 0.803935 0.908495 O\n0.196065 0.166071 0.591505 O\n0.497147 0.502853 0.250000 O\n0.502853 0.497147 0.750000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O",
"density": 2.0474801265691775,
"density_atomic": 0.07362085489001402,
"volume": 298.8283691199583,
"volume_molar": 8.179938645098302,
"formula_full": "K4 H4 C4 O10",
"formula_reduced": "K2H2C2O5",
"formula_anonymous": "A2B2C2D5",
"energy": -142.61092493,
"energy_per_atom": -6.482314769545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.74092493,
"band_gap": 3.3984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.919000Z",
"spacegroup": 15
},
{
"id": "mp-972971",
"created_at": "2022-09-04T14:39:47.441826Z",
"structure_string": "La1 Tl1 Hg2\n1.0\n0.000000 3.800314 3.800314\n3.800314 0.000000 3.800314\n3.800314 3.800314 0.000000\nLa Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Tl\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Tl",
"Hg"
],
"chemical_system": "Hg-La-Tl",
"density": 11.261782646752055,
"density_atomic": 0.036439427986054214,
"volume": 109.77120720805073,
"volume_molar": 16.5264415300502,
"formula_full": "La1 Tl1 Hg2",
"formula_reduced": "LaTlHg2",
"formula_anonymous": "ABC2",
"energy": -9.53298016,
"energy_per_atom": -2.38324504,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.53298016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.917000Z",
"spacegroup": 225
},
{
"id": "mp-1245171",
"created_at": "2022-09-04T14:39:10.579171Z",
"structure_string": "V30 O75\n1.0\n11.693253 0.085706 -0.214903\n0.065072 12.670527 -0.362477\n-0.212667 -0.343310 12.309184\nV O\n30 75\ndirect\n0.035496 0.801314 0.149037 V\n0.943213 0.819400 0.651749 V\n0.041242 0.149658 0.127922 V\n0.928795 0.167083 0.375097 V\n0.914412 0.106317 0.861408 V\n0.071804 0.726828 0.894211 V\n0.979552 0.500827 0.945119 V\n0.394107 0.752198 0.191044 V\n0.663053 0.481443 0.646924 V\n0.194235 0.550817 0.217168 V\n0.646083 0.127823 0.440001 V\n0.316905 0.910598 0.409189 V\n0.308083 0.875608 0.879772 V\n0.522633 0.141429 0.814662 V\n0.737154 0.731528 0.595494 V\n0.074617 0.152963 0.639567 V\n0.122462 0.787797 0.355677 V\n0.274852 0.141075 0.977363 V\n0.359349 0.542861 0.461674 V\n0.695107 0.292225 0.830175 V\n0.398130 0.497164 0.783432 V\n0.543981 0.942031 0.605561 V\n0.475264 0.288671 0.428665 V\n0.960888 0.400588 0.237031 V\n0.681270 0.542980 0.953819 V\n0.251454 0.355639 0.563998 V\n0.632675 0.701622 0.313723 V\n0.566111 0.779392 0.978418 V\n0.418793 0.552107 0.027702 V\n0.380713 0.343655 0.161042 V\n0.187171 0.332229 0.445356 O\n0.182407 0.123901 0.111517 O\n0.742153 0.711490 0.235657 O\n0.986516 0.747999 0.010649 O\n0.677382 0.455261 0.517955 O\n0.686128 0.384986 0.933868 O\n0.354791 0.239487 0.063152 O\n0.891848 0.705727 0.573441 O\n0.516456 0.797837 0.268337 O\n0.965963 0.105948 0.008691 O\n0.836597 0.537534 0.915088 O\n0.277320 0.995232 0.955621 O\n0.319193 0.511475 0.931434 O\n0.255172 0.410345 0.187514 O\n0.528186 0.018113 0.727604 O\n0.553498 0.251694 0.745221 O\n0.261935 0.498376 0.557652 O\n0.671781 0.690887 0.928044 O\n0.483325 0.695942 0.064422 O\n0.321626 0.616321 0.147022 O\n0.968904 0.490620 0.099837 O\n0.169029 0.194138 0.912659 O\n0.168823 0.908875 0.434782 O\n0.263747 0.568718 0.345081 O\n0.084184 0.525983 0.077904 O\n0.211864 0.769061 0.921942 O\n0.319116 0.392964 0.722933 O\n0.943224 0.296262 0.352479 O\n0.799615 0.853878 0.672986 O\n0.342528 0.606884 0.745419 O\n0.838412 0.220821 0.835147 O\n0.068723 0.592631 0.864474 O\n0.455126 0.833934 0.887368 O\n0.107132 0.308095 0.620000 O\n0.088961 0.705529 0.442579 O\n0.636879 0.015416 0.526345 O\n0.340011 0.004313 0.330594 O\n0.827652 0.435527 0.239929 O\n0.567958 0.588056 0.288186 O\n0.710360 0.624762 0.671508 O\n0.679938 0.544655 0.083301 O\n0.736185 0.383706 0.719928 O\n0.055478 0.496411 0.286865 O\n0.109022 0.272951 0.728779 O\n0.827523 0.008457 0.849669 O\n0.343437 0.850916 0.127239 O\n0.994011 0.103516 0.258790 O\n0.443054 0.294215 0.278827 O\n0.999976 0.905356 0.578546 O\n0.131337 0.707864 0.210970 O\n0.420759 0.652243 0.504374 O\n0.378401 0.265595 0.529984 O\n0.297103 0.786219 0.328518 O\n0.529900 0.130663 0.358688 O\n0.989342 0.835258 0.284918 O\n0.390723 0.147531 0.874367 O\n0.008645 0.085243 0.746069 O\n0.688373 0.720314 0.462676 O\n0.986647 0.142486 0.502893 O\n0.468006 0.433276 0.104938 O\n0.275727 0.894410 0.754240 O\n0.619411 0.248716 0.505105 O\n0.519969 0.483921 0.684826 O\n0.196254 0.097144 0.615448 O\n0.634141 0.156445 0.904423 O\n0.017655 0.283999 0.146406 O\n0.109203 0.902608 0.121867 O\n0.780012 0.130406 0.370660 O\n0.415338 0.922529 0.530112 O\n0.454557 0.435958 0.435670 O\n0.597118 0.821307 0.630777 O\n0.623512 0.876083 0.050421 O\n0.001052 0.383545 0.894759 O\n0.527182 0.528597 0.907520 O\n0.020308 0.792832 0.783045 O\n",
"nsites": 105,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.4869345103490033,
"density_atomic": 0.05764058049911642,
"volume": 1821.6332849321245,
"volume_molar": 10.447744814249942,
"formula_full": "V30 O75",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -830.31223845,
"energy_per_atom": -7.9077356042857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -767.23723845,
"band_gap": 0.9358,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.915000Z",
"spacegroup": 1
},
{
"id": "mp-626450",
"created_at": "2022-09-04T14:39:45.756047Z",
"structure_string": "P4 H12 O16\n1.0\n4.910446 0.000000 0.000000\n0.000000 5.811294 0.000000\n0.000000 0.928531 11.272038\nP H O\n4 12 16\ndirect\n0.045029 0.788473 0.638750 P\n0.542732 0.207604 0.859487 P\n0.457268 0.207604 0.359487 P\n0.954971 0.788473 0.138750 P\n0.704361 0.691541 0.527327 H\n0.230103 0.195564 0.000592 H\n0.769897 0.195564 0.500592 H\n0.295639 0.691541 0.027327 H\n0.198930 0.138764 0.674224 H\n0.701903 0.861288 0.825150 H\n0.298097 0.861288 0.325150 H\n0.801070 0.138764 0.174224 H\n0.368883 0.529700 0.681958 H\n0.870180 0.467069 0.820131 H\n0.129820 0.467069 0.320131 H\n0.631117 0.529700 0.181958 H\n0.901373 0.720120 0.521782 O\n0.393675 0.282273 0.974062 O\n0.606325 0.282273 0.474062 O\n0.098627 0.720120 0.021782 O\n0.066546 0.058583 0.619813 O\n0.569457 0.938506 0.879248 O\n0.430543 0.938506 0.379248 O\n0.933454 0.058583 0.119813 O\n0.892995 0.708994 0.750690 O\n0.395115 0.284742 0.745167 O\n0.604885 0.284742 0.245167 O\n0.107005 0.708994 0.250690 O\n0.340872 0.687942 0.634564 O\n0.833285 0.312194 0.867306 O\n0.166715 0.312194 0.367306 O\n0.659128 0.687942 0.134564 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"P",
"H",
"O"
],
"chemical_system": "H-O-P",
"density": 2.0235669679265196,
"density_atomic": 0.09948411645259213,
"volume": 321.6593878606661,
"volume_molar": 6.053369095226145,
"formula_full": "P4 H12 O16",
"formula_reduced": "PH3O4",
"formula_anonymous": "AB3C4",
"energy": -201.25584355,
"energy_per_atom": -6.2892451109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.26384355,
"band_gap": 5.6683,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.914000Z",
"spacegroup": 7
}
]
}