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=12173",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12171",
"results": [
{
"id": "mp-1020588",
"created_at": "2022-09-04T14:48:05.776813Z",
"structure_string": "Zr2 Si2 O8\n1.0\n5.183922 0.000000 0.000000\n0.000000 4.719592 0.000000\n0.000000 0.741064 4.879986\nZr Si O\n2 2 8\ndirect\n0.722360 0.500000 0.250000 Zr\n0.277640 0.500000 0.750000 Zr\n0.833707 0.000000 0.750000 Si\n0.166293 0.000000 0.250000 Si\n0.607280 0.247429 0.609765 O\n0.607280 0.752571 0.890235 O\n0.392720 0.752571 0.390235 O\n0.392720 0.247429 0.109765 O\n0.921543 0.218253 0.016847 O\n0.921543 0.781747 0.483153 O\n0.078457 0.781747 0.983153 O\n0.078457 0.218253 0.516847 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Si",
"O"
],
"chemical_system": "O-Si-Zr",
"density": 5.09890463242534,
"density_atomic": 0.10050779733755946,
"volume": 119.3937218591859,
"volume_molar": 5.991714990802553,
"formula_full": "Zr2 Si2 O8",
"formula_reduced": "ZrSiO4",
"formula_anonymous": "ABC4",
"energy": -108.05186895,
"energy_per_atom": -9.0043224125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.55586895,
"band_gap": 3.4877,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.073000Z",
"spacegroup": 13
},
{
"id": "mp-1210250",
"created_at": "2022-09-04T14:48:04.779129Z",
"structure_string": "Nb6 Se10 Br14\n1.0\n13.239192 0.000000 0.000000\n0.000000 8.625029 0.000000\n0.000000 3.003160 8.448024\nNb Se Br\n6 10 14\ndirect\n0.393615 0.523661 0.443737 Nb\n0.606385 0.476339 0.556263 Nb\n0.893615 0.476339 0.556263 Nb\n0.106385 0.523661 0.443737 Nb\n0.250000 0.897895 0.026176 Nb\n0.750000 0.102105 0.973824 Nb\n0.250000 0.917169 0.763961 Se\n0.750000 0.082831 0.236039 Se\n0.969467 0.761736 0.376096 Se\n0.030533 0.238264 0.623904 Se\n0.469467 0.238264 0.623904 Se\n0.530533 0.761736 0.376096 Se\n0.474681 0.665296 0.636521 Se\n0.525319 0.334704 0.363479 Se\n0.974681 0.334704 0.363479 Se\n0.025319 0.665296 0.636521 Se\n0.386954 0.650403 0.110521 Br\n0.613046 0.349597 0.889479 Br\n0.886954 0.349597 0.889479 Br\n0.113046 0.650403 0.110521 Br\n0.385099 0.091731 0.044287 Br\n0.614901 0.908269 0.955713 Br\n0.885099 0.908269 0.955713 Br\n0.114901 0.091731 0.044287 Br\n0.250000 0.777259 0.376057 Br\n0.750000 0.222741 0.623943 Br\n0.250000 0.334263 0.365905 Br\n0.750000 0.665737 0.634095 Br\n0.250000 0.441951 0.685382 Br\n0.750000 0.558049 0.314618 Br\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Nb",
"Se",
"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 4.244349530082419,
"density_atomic": 0.031098831498642895,
"volume": 964.6664699060849,
"volume_molar": 19.364524227422493,
"formula_full": "Nb6 Se10 Br14",
"formula_reduced": "Nb3Se5Br7",
"formula_anonymous": "A3B5C7",
"energy": -154.12810728,
"energy_per_atom": -5.137603576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.93210728,
"band_gap": 0.9682,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.417000Z",
"spacegroup": 11
},
{
"id": "mp-1214260",
"created_at": "2022-09-04T14:48:04.981051Z",
"structure_string": "Ca4 Mg2 Al4 Si6 O28\n1.0\n2.984724 9.924563 0.000000\n-2.984724 9.924563 0.000000\n0.000000 1.099444 8.774064\nCa Mg Al Si O\n4 2 4 6 28\ndirect\n0.654045 0.654045 0.319753 Ca\n0.345955 0.345955 0.680247 Ca\n0.842503 0.842503 0.252699 Ca\n0.157497 0.157497 0.747301 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.739909 0.252381 0.244454 Al\n0.260091 0.747619 0.755546 Al\n0.747619 0.260091 0.755546 Al\n0.252381 0.739909 0.244454 Al\n0.402945 0.402945 0.031236 Si\n0.597055 0.597055 0.968764 Si\n0.912605 0.912605 0.553409 Si\n0.087395 0.087395 0.446591 Si\n0.755369 0.755369 0.657540 Si\n0.244631 0.244631 0.342460 Si\n0.634877 0.202623 0.141179 O\n0.365123 0.797377 0.858821 O\n0.797377 0.365123 0.858821 O\n0.202623 0.634877 0.141179 O\n0.672503 0.672503 0.024112 O\n0.327497 0.327497 0.975888 O\n0.971690 0.971690 0.868118 O\n0.028310 0.028310 0.131882 O\n0.693571 0.693571 0.553655 O\n0.306429 0.306429 0.446345 O\n0.479787 0.010836 0.245028 O\n0.520213 0.989164 0.754972 O\n0.989164 0.520213 0.754972 O\n0.010836 0.479787 0.245028 O\n0.458041 0.458041 0.362292 O\n0.541959 0.541959 0.637708 O\n0.293731 0.844866 0.355859 O\n0.706269 0.155134 0.644141 O\n0.155134 0.706269 0.644141 O\n0.844866 0.293731 0.355859 O\n0.946181 0.946181 0.372076 O\n0.053819 0.053819 0.627924 O\n0.829592 0.829592 0.538157 O\n0.170408 0.170408 0.461843 O\n0.543247 0.543247 0.127181 O\n0.456753 0.456753 0.872819 O\n0.814236 0.814236 0.014778 O\n0.185764 0.185764 0.985222 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Mg-O-Si",
"density": 2.9815674467853657,
"density_atomic": 0.08464597508384873,
"volume": 519.8120756056554,
"volume_molar": 7.114503381920498,
"formula_full": "Ca4 Mg2 Al4 Si6 O28",
"formula_reduced": "Ca2MgAl2Si3O14",
"formula_anonymous": "AB2C2D3E14",
"energy": -325.48163972,
"energy_per_atom": -7.397309993636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.24563972,
"band_gap": 0.0063999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0011333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.533000Z",
"spacegroup": 12
},
{
"id": "mp-759839",
"created_at": "2022-09-04T14:48:05.050594Z",
"structure_string": "Li2 V1 F6\n1.0\n2.904467 -5.030684 0.000000\n2.904467 5.030684 0.000000\n0.000000 0.000000 4.873559\nLi V F\n2 1 6\ndirect\n0.333333 0.666667 0.712036 Li\n0.666667 0.333333 0.287964 Li\n0.000000 0.000000 0.000000 V\n0.154462 0.845538 0.778010 F\n0.845538 0.691077 0.221990 F\n0.308923 0.154462 0.221990 F\n0.691077 0.845538 0.778010 F\n0.154462 0.308923 0.778010 F\n0.845538 0.154462 0.221990 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.08487830973763,
"density_atomic": 0.06319355695742057,
"volume": 142.41958252269524,
"volume_molar": 9.529675254801186,
"formula_full": "Li2 V1 F6",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -52.04898965,
"energy_per_atom": -5.783221072222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.57698965,
"band_gap": 3.9373,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.563000Z",
"spacegroup": 164
},
{
"id": "mp-1225420",
"created_at": "2022-09-04T14:48:05.059624Z",
"structure_string": "Fe3 W4 N8\n1.0\n1.435821 10.699725 0.000000\n-1.435821 10.699725 0.000000\n0.000000 1.038301 4.890821\nFe W N\n3 4 8\ndirect\n0.500000 0.500000 0.500000 Fe\n0.247575 0.247575 0.775642 Fe\n0.752425 0.752425 0.224358 Fe\n0.376873 0.376873 0.624239 W\n0.883773 0.883773 0.123384 W\n0.623127 0.623127 0.375761 W\n0.116227 0.116227 0.876616 W\n0.816469 0.816469 0.851525 N\n0.317368 0.317368 0.340991 N\n0.682632 0.682632 0.659009 N\n0.183531 0.183531 0.148475 N\n0.559799 0.559799 0.747574 N\n0.058777 0.058777 0.274821 N\n0.941223 0.941223 0.725179 N\n0.440201 0.440201 0.252426 N\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Fe",
"W",
"N"
],
"chemical_system": "Fe-N-W",
"density": 11.21523726179814,
"density_atomic": 0.09981747470367316,
"volume": 150.27428859055294,
"volume_molar": 6.033152790007811,
"formula_full": "Fe3 W4 N8",
"formula_reduced": "Fe3(WN2)4",
"formula_anonymous": "A3B4C8",
"energy": -150.308415,
"energy_per_atom": -10.020560999999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.420415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2436243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.792000Z",
"spacegroup": 12
},
{
"id": "mp-775644",
"created_at": "2022-09-04T14:48:04.793962Z",
"structure_string": "V12 Cu4 O32\n1.0\n8.273762 0.000000 0.000000\n0.000000 8.273762 0.000000\n0.000000 0.000000 8.273762\nV Cu O\n12 4 32\ndirect\n0.109987 0.624427 0.132504 V\n0.124427 0.367496 0.890013 V\n0.132504 0.109987 0.624427 V\n0.367496 0.890013 0.124427 V\n0.375573 0.632504 0.390013 V\n0.390013 0.375573 0.632504 V\n0.609987 0.875573 0.867496 V\n0.624427 0.132504 0.109987 V\n0.632504 0.390013 0.375573 V\n0.867496 0.609987 0.875573 V\n0.875573 0.867496 0.609987 V\n0.890013 0.124427 0.367496 V\n0.001800 0.498200 0.501800 Cu\n0.498200 0.501800 0.001800 Cu\n0.501800 0.001800 0.498200 Cu\n0.998200 0.998200 0.998200 Cu\n0.100764 0.131821 0.392797 O\n0.107203 0.899236 0.631821 O\n0.109144 0.609144 0.890856 O\n0.131821 0.392797 0.100764 O\n0.115999 0.147918 0.856913 O\n0.138308 0.361692 0.638308 O\n0.143087 0.615999 0.352082 O\n0.147918 0.856913 0.115999 O\n0.352082 0.143087 0.615999 O\n0.356913 0.384001 0.852082 O\n0.361692 0.638308 0.138308 O\n0.384001 0.852082 0.356913 O\n0.368179 0.607203 0.600764 O\n0.390856 0.390856 0.390856 O\n0.392797 0.100764 0.131821 O\n0.399236 0.868179 0.892797 O\n0.600764 0.368179 0.607203 O\n0.607203 0.600764 0.368179 O\n0.609144 0.890856 0.109144 O\n0.631821 0.107203 0.899236 O\n0.615999 0.352082 0.143087 O\n0.638308 0.138308 0.361692 O\n0.643087 0.884001 0.647918 O\n0.647918 0.643087 0.884001 O\n0.852082 0.356913 0.384001 O\n0.856913 0.115999 0.147918 O\n0.861692 0.861692 0.861692 O\n0.884001 0.647918 0.643087 O\n0.868179 0.892797 0.399236 O\n0.890856 0.109144 0.609144 O\n0.892797 0.399236 0.868179 O\n0.899236 0.631821 0.107203 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"V",
"Cu",
"O"
],
"chemical_system": "Cu-O-V",
"density": 4.038498301508747,
"density_atomic": 0.08474852834336707,
"volume": 566.3815164497398,
"volume_molar": 7.105894199838726,
"formula_full": "V12 Cu4 O32",
"formula_reduced": "V3CuO8",
"formula_anonymous": "AB3C8",
"energy": -381.62115876,
"energy_per_atom": -7.950440807500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.23715876,
"band_gap": 0.6313,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.518000Z",
"spacegroup": 198
},
{
"id": "mp-625385",
"created_at": "2022-09-04T14:48:04.809035Z",
"structure_string": "H4 N4 O4\n1.0\n2.738921 3.895911 0.000000\n-2.738921 3.895911 0.000000\n0.000000 3.187302 5.788168\nH N O\n4 4 4\ndirect\n0.241654 0.218990 0.966051 H\n0.218990 0.241654 0.466051 H\n0.701265 0.827866 0.995718 H\n0.827866 0.701265 0.495718 H\n0.598582 0.393412 0.744654 N\n0.393412 0.598582 0.244654 N\n0.800369 0.163704 0.757595 N\n0.163704 0.800369 0.257595 N\n0.274255 0.432787 0.868994 O\n0.432787 0.274255 0.368994 O\n0.701739 0.608638 0.106269 O\n0.608638 0.701739 0.606269 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.6676610095413265,
"density_atomic": 0.09714525430636102,
"volume": 123.52636354377474,
"volume_molar": 6.199109573596199,
"formula_full": "H4 N4 O4",
"formula_reduced": "HNO",
"formula_anonymous": "ABC",
"energy": -71.07148477,
"energy_per_atom": -5.922623730833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.60748477,
"band_gap": 3.2681,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.886000Z",
"spacegroup": 9
},
{
"id": "mp-1221677",
"created_at": "2022-09-04T14:48:04.842316Z",
"structure_string": "Mn1 H6 N2 Cl2\n1.0\n4.153623 4.136703 0.000000\n-4.153623 4.136703 0.000000\n0.000000 0.124140 3.827098\nMn H N Cl\n1 6 2 2\ndirect\n0.000836 0.999164 0.000000 Mn\n0.600532 0.796960 0.202071 H\n0.203040 0.399468 0.797929 H\n0.645282 0.714227 0.802899 H\n0.414778 0.224727 0.873964 H\n0.285773 0.354718 0.197101 H\n0.775273 0.585222 0.126036 H\n0.257300 0.273938 0.967415 N\n0.726062 0.742700 0.032585 N\n0.216989 0.783011 0.500000 Cl\n0.784135 0.215865 0.500000 Cl\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Mn",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-Mn-N",
"density": 2.0189723728177196,
"density_atomic": 0.08363955033854838,
"volume": 131.5167280966388,
"volume_molar": 7.200111353569143,
"formula_full": "Mn1 H6 N2 Cl2",
"formula_reduced": "MnH6(NCl)2",
"formula_anonymous": "AB2C2D6",
"energy": -58.54445777,
"energy_per_atom": -5.322223433636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.594457770000005,
"band_gap": 1.5529,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.999574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.633000Z",
"spacegroup": 5
},
{
"id": "mp-1214038",
"created_at": "2022-09-04T14:48:05.049394Z",
"structure_string": "Ca3 Nb1 Ga3 Si2 O14\n1.0\n0.000000 0.000000 -5.037605\n-4.102198 -7.105214 0.000000\n-4.102198 7.105214 0.000000\nCa Nb Ga Si O\n3 1 3 2 14\ndirect\n0.000000 0.426064 0.426064 Ca\n0.000000 0.000000 0.573936 Ca\n0.000000 0.573936 0.000000 Ca\n0.000000 0.000000 0.000000 Nb\n0.500000 0.746283 0.746283 Ga\n0.500000 0.000000 0.253717 Ga\n0.500000 0.253717 0.000000 Ga\n0.456572 0.666667 0.333333 Si\n0.543428 0.333333 0.666667 Si\n0.776511 0.666667 0.333333 O\n0.223489 0.333333 0.666667 O\n0.763091 0.857112 0.083022 O\n0.763091 0.225911 0.142888 O\n0.236909 0.774089 0.916978 O\n0.763091 0.916978 0.774089 O\n0.236909 0.083022 0.857112 O\n0.236909 0.142888 0.225911 O\n0.684730 0.522416 0.677943 O\n0.684730 0.155527 0.477584 O\n0.315270 0.844473 0.322057 O\n0.684730 0.322057 0.844473 O\n0.315270 0.677943 0.522416 O\n0.315270 0.477584 0.155527 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ca",
"Nb",
"Ga",
"Si",
"O"
],
"chemical_system": "Ca-Ga-Nb-O-Si",
"density": 3.972191840461837,
"density_atomic": 0.07832131085666635,
"volume": 293.66209207212654,
"volume_molar": 7.689019366671418,
"formula_full": "Ca3 Nb1 Ga3 Si2 O14",
"formula_reduced": "Ca3NbGa3(SiO7)2",
"formula_anonymous": "AB2C3D3E14",
"energy": -174.95866095,
"energy_per_atom": -7.606898302173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.34066095,
"band_gap": 3.4364000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.761000Z",
"spacegroup": 150
},
{
"id": "mp-766708",
"created_at": "2022-09-04T14:48:05.073733Z",
"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n4.972629 0.000000 0.000000\n-0.679237 8.554843 0.000000\n-0.018324 -0.129726 13.189637\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.236284 0.093926 0.127994 Li\n0.235642 0.097791 0.628178 Li\n0.754291 0.274358 0.519386 Li\n0.752461 0.273023 0.243559 Li\n0.765125 0.279189 0.736371 Li\n0.222917 0.352324 0.865242 Li\n0.243645 0.719539 0.977438 Li\n0.245328 0.724392 0.267777 Li\n0.247947 0.727364 0.489268 Li\n0.245637 0.720527 0.766012 Li\n0.763045 0.905403 0.378104 Li\n0.765031 0.901159 0.869963 Li\n0.747716 0.258606 0.993514 Mn\n0.223981 0.340627 0.376695 Mn\n0.779202 0.658714 0.124548 Mn\n0.776706 0.658489 0.625362 Mn\n0.275788 0.408526 0.123666 P\n0.276140 0.408845 0.627811 P\n0.722699 0.590300 0.373887 P\n0.718233 0.589599 0.875191 P\n0.297011 0.033337 0.373538 C\n0.292199 0.037906 0.880354 C\n0.703314 0.966813 0.624660 C\n0.702893 0.965639 0.125444 C\n0.043958 0.069987 0.881250 O\n0.049778 0.068057 0.373449 O\n0.640892 0.112504 0.123167 O\n0.640281 0.111000 0.625490 O\n0.490370 0.145508 0.372546 O\n0.485910 0.150243 0.882582 O\n0.165286 0.310048 0.534378 O\n0.172734 0.311134 0.029652 O\n0.169601 0.310447 0.216079 O\n0.173432 0.312978 0.719774 O\n0.812161 0.421491 0.373069 O\n0.821836 0.423794 0.873065 O\n0.593072 0.423096 0.624999 O\n0.594214 0.419653 0.123018 O\n0.406904 0.577361 0.373661 O\n0.406213 0.575151 0.875860 O\n0.190376 0.578009 0.125978 O\n0.187424 0.578900 0.625976 O\n0.832370 0.689471 0.466351 O\n0.831107 0.688950 0.282160 O\n0.828832 0.689996 0.783997 O\n0.830272 0.689590 0.967948 O\n0.508497 0.856227 0.127574 O\n0.511045 0.853549 0.623734 O\n0.359729 0.888257 0.374706 O\n0.358668 0.893365 0.875162 O\n0.950080 0.932701 0.125377 O\n0.951721 0.932140 0.625033 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7315143834913163,
"density_atomic": 0.09267709203165833,
"volume": 561.0879545318156,
"volume_molar": 6.497982001790526,
"formula_full": "Li12 Mn4 P4 C4 O28",
"formula_reduced": "Li3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -382.01577524,
"energy_per_atom": -7.346457216153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.10777524,
"band_gap": 3.4721,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.468000Z",
"spacegroup": 1
},
{
"id": "mp-1214501",
"created_at": "2022-09-04T14:48:04.826354Z",
"structure_string": "Ba8 Ho2 Cu6 O18\n1.0\n8.144176 0.000000 0.000000\n0.000000 8.144176 0.000000\n0.000000 0.000000 8.144176\nBa Ho Cu O\n8 2 6 18\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.750000 0.750000 0.250000 Ba\n0.750000 0.250000 0.750000 Ba\n0.250000 0.250000 0.750000 Ba\n0.250000 0.750000 0.250000 Ba\n0.250000 0.750000 0.750000 Ba\n0.750000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.272219 0.000000 0.000000 O\n0.727781 0.000000 0.000000 O\n0.000000 0.272219 0.000000 O\n0.500000 0.772219 0.500000 O\n0.000000 0.727781 0.000000 O\n0.500000 0.227781 0.500000 O\n0.000000 0.000000 0.272219 O\n0.772219 0.500000 0.500000 O\n0.000000 0.000000 0.727781 O\n0.227781 0.500000 0.500000 O\n0.500000 0.500000 0.772219 O\n0.500000 0.500000 0.227781 O\n0.250000 0.000000 0.500000 O\n0.750000 0.000000 0.500000 O\n0.500000 0.250000 0.000000 O\n0.500000 0.750000 0.000000 O\n0.000000 0.500000 0.250000 O\n0.000000 0.500000 0.750000 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ba",
"Ho",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Ho-O",
"density": 6.448514587015397,
"density_atomic": 0.06294155465181384,
"volume": 540.1836702014191,
"volume_molar": 9.567829700606952,
"formula_full": "Ba8 Ho2 Cu6 O18",
"formula_reduced": "Ba4Ho(CuO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -219.64107494,
"energy_per_atom": -6.460031615882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.27507494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2323582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.466000Z",
"spacegroup": 223
},
{
"id": "mp-1095720",
"created_at": "2022-09-04T14:48:05.109895Z",
"structure_string": "Ti2 Be1 Mo1\n1.0\n-4.789315 5.382487 7.604198\n4.789315 -5.382487 7.604198\n4.789315 5.382487 -7.604198\nTi Be Mo\n2 1 1\ndirect\n0.000000 0.273700 0.273700 Ti\n0.000000 0.726300 0.726300 Ti\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Be",
"Mo"
],
"chemical_system": "Be-Mo-Ti",
"density": 0.4250076707849961,
"density_atomic": 0.005101409559790181,
"volume": 784.0970134075098,
"volume_molar": 118.04856460589079,
"formula_full": "Ti2 Be1 Mo1",
"formula_reduced": "Ti2BeMo",
"formula_anonymous": "ABC2",
"energy": -16.36506535,
"energy_per_atom": -4.0912663375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.36506535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9479158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.110000Z",
"spacegroup": 71
}
]
}