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=decomposes_to&page=12140",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12138",
"results": [
{
"id": "mp-1079254",
"created_at": "2022-09-04T14:41:14.269890Z",
"structure_string": "Co6 As3\n1.0\n2.993547 -5.184976 0.000000\n2.993547 5.184976 0.000000\n0.000000 0.000000 3.539202\nCo As\n6 3\ndirect\n0.744188 0.744188 0.000000 Co\n0.255812 0.000000 0.000000 Co\n0.000000 0.255812 0.000000 Co\n0.402299 0.402299 0.500000 Co\n0.597701 0.000000 0.500000 Co\n0.000000 0.597701 0.500000 Co\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n0.000000 0.000000 0.500000 As\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Co",
"As"
],
"chemical_system": "As-Co",
"density": 8.741423266064404,
"density_atomic": 0.08191705515862906,
"volume": 109.86723073201136,
"volume_molar": 7.35151031532856,
"formula_full": "Co6 As3",
"formula_reduced": "Co2As",
"formula_anonymous": "AB2",
"energy": -57.7884433,
"energy_per_atom": -6.420938144444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.7884433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2434562,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.479000Z",
"spacegroup": 189
},
{
"id": "mp-1038514",
"created_at": "2022-09-04T14:41:14.331491Z",
"structure_string": "Hf1 Mg30 Cd1 O32\n1.0\n8.643201 0.000000 0.000000\n0.000000 8.643201 0.000000\n0.000000 0.000000 8.713558\nHf Mg Cd O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257288 0.241729 Mg\n0.000000 0.257288 0.758271 Mg\n0.000000 0.742712 0.241729 Mg\n0.000000 0.742712 0.758271 Mg\n0.500000 0.251442 0.248267 Mg\n0.500000 0.251442 0.751733 Mg\n0.500000 0.748558 0.248267 Mg\n0.500000 0.748558 0.751733 Mg\n0.257288 0.000000 0.241729 Mg\n0.257288 0.000000 0.758271 Mg\n0.251442 0.500000 0.248267 Mg\n0.251442 0.500000 0.751733 Mg\n0.742712 0.000000 0.241729 Mg\n0.742712 0.000000 0.758271 Mg\n0.748558 0.500000 0.248267 Mg\n0.748558 0.500000 0.751733 Mg\n0.252226 0.252226 0.000000 Mg\n0.256614 0.256614 0.500000 Mg\n0.252226 0.747774 0.000000 Mg\n0.256614 0.743386 0.500000 Mg\n0.747774 0.252226 0.000000 Mg\n0.743386 0.256614 0.500000 Mg\n0.747774 0.747774 0.000000 Mg\n0.743386 0.743386 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n0.275837 0.000000 0.000000 O\n0.245779 0.000000 0.500000 O\n0.254804 0.500000 0.000000 O\n0.249881 0.500000 0.500000 O\n0.724163 0.000000 0.000000 O\n0.754221 0.000000 0.500000 O\n0.745196 0.500000 0.000000 O\n0.750119 0.500000 0.500000 O\n0.250305 0.250305 0.252265 O\n0.250305 0.250305 0.747735 O\n0.250305 0.749695 0.252265 O\n0.250305 0.749695 0.747735 O\n0.749695 0.250305 0.252265 O\n0.749695 0.250305 0.747735 O\n0.749695 0.749695 0.252265 O\n0.749695 0.749695 0.747735 O\n0.000000 0.000000 0.270358 O\n0.000000 0.000000 0.729642 O\n0.000000 0.500000 0.257993 O\n0.000000 0.500000 0.742007 O\n0.500000 0.000000 0.257993 O\n0.500000 0.000000 0.742007 O\n0.500000 0.500000 0.253082 O\n0.500000 0.500000 0.746918 O\n0.000000 0.275837 0.000000 O\n0.000000 0.245779 0.500000 O\n0.000000 0.724163 0.000000 O\n0.000000 0.754221 0.500000 O\n0.500000 0.254804 0.000000 O\n0.500000 0.249881 0.500000 O\n0.500000 0.745196 0.000000 O\n0.500000 0.750119 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Hf-Mg-O",
"density": 3.908158111460951,
"density_atomic": 0.09831849502940908,
"volume": 650.9456840328596,
"volume_molar": 6.1251352130630705,
"formula_full": "Hf1 Mg30 Cd1 O32",
"formula_reduced": "HfMg30CdO32",
"formula_anonymous": "ABC30D32",
"energy": -405.15066948,
"energy_per_atom": -6.330479210625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.16666948,
"band_gap": 0.468300000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.920000Z",
"spacegroup": 123
},
{
"id": "mp-541773",
"created_at": "2022-09-04T14:41:14.131865Z",
"structure_string": "Na8 V4 Cu4 F28\n1.0\n7.299701 0.000000 0.000000\n0.000000 7.638469 0.000000\n0.000000 0.000000 10.515046\nNa V Cu F\n8 4 4 28\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.250000 0.222925 0.760664 Na\n0.750000 0.777075 0.239336 Na\n0.750000 0.722925 0.739336 Na\n0.250000 0.277075 0.260664 Na\n0.250000 0.726308 0.761640 V\n0.750000 0.273692 0.238360 V\n0.750000 0.226308 0.738360 V\n0.250000 0.773692 0.261640 V\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.250000 0.085189 0.990273 F\n0.750000 0.914811 0.009727 F\n0.750000 0.585189 0.509727 F\n0.250000 0.414811 0.490273 F\n0.250000 0.954483 0.670419 F\n0.750000 0.045517 0.329581 F\n0.750000 0.454483 0.829581 F\n0.250000 0.545517 0.170419 F\n0.250000 0.492868 0.847416 F\n0.750000 0.507132 0.152584 F\n0.750000 0.992868 0.652584 F\n0.250000 0.007132 0.347416 F\n0.952041 0.164512 0.852574 F\n0.452041 0.835488 0.147426 F\n0.047959 0.664512 0.647426 F\n0.547959 0.335488 0.352574 F\n0.047959 0.835488 0.147426 F\n0.547959 0.164512 0.852574 F\n0.952041 0.335488 0.352574 F\n0.452041 0.664512 0.647426 F\n0.050308 0.779231 0.881098 F\n0.550308 0.220769 0.118902 F\n0.949692 0.279231 0.618902 F\n0.449692 0.720769 0.381098 F\n0.949692 0.220769 0.118902 F\n0.449692 0.779231 0.881098 F\n0.050308 0.720769 0.381098 F\n0.550308 0.279231 0.618902 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"V",
"Cu",
"F"
],
"chemical_system": "Cu-F-Na-V",
"density": 3.324522738154381,
"density_atomic": 0.07504644212404199,
"volume": 586.3036108663717,
"volume_molar": 8.024551983485356,
"formula_full": "Na8 V4 Cu4 F28",
"formula_reduced": "Na2VCuF7",
"formula_anonymous": "ABC2D7",
"energy": -238.72912074,
"energy_per_atom": -5.4256618350000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.99312074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.877632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.518000Z",
"spacegroup": 62
},
{
"id": "mp-1184717",
"created_at": "2022-09-04T14:41:14.143448Z",
"structure_string": "Ho2 Cu1 Pt1\n1.0\n0.000000 3.469287 3.469287\n3.469287 0.000000 3.469287\n3.469287 3.469287 0.000000\nHo Cu Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Cu",
"Pt"
],
"chemical_system": "Cu-Ho-Pt",
"density": 11.701404036394367,
"density_atomic": 0.047897109949718894,
"volume": 83.51234561331765,
"volume_molar": 12.573077512029187,
"formula_full": "Ho2 Cu1 Pt1",
"formula_reduced": "Ho2CuPt",
"formula_anonymous": "ABC2",
"energy": -22.45468767,
"energy_per_atom": -5.6136719175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.45468767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.408000Z",
"spacegroup": 225
},
{
"id": "mp-1044441",
"created_at": "2022-09-04T14:41:14.150286Z",
"structure_string": "Pr2 Mg2 Cu4 O12\n1.0\n5.255285 0.000000 0.000000\n0.000000 5.441958 0.000000\n0.000000 0.000000 7.549983\nPr Mg Cu O\n2 2 4 12\ndirect\n0.010669 0.705214 0.000000 Pr\n0.510669 0.294786 0.500000 Pr\n0.472403 0.185828 0.000000 Mg\n0.972403 0.814172 0.500000 Mg\n0.998661 0.249289 0.751838 Cu\n0.998661 0.249289 0.248162 Cu\n0.498661 0.750711 0.251838 Cu\n0.498661 0.750711 0.748162 Cu\n0.072461 0.200173 0.500000 O\n0.229718 0.983983 0.804406 O\n0.229718 0.983983 0.195594 O\n0.309599 0.447560 0.193109 O\n0.309599 0.447560 0.806891 O\n0.370366 0.729513 0.500000 O\n0.572461 0.799827 0.000000 O\n0.729718 0.016017 0.695594 O\n0.729718 0.016017 0.304406 O\n0.809599 0.552440 0.693109 O\n0.809599 0.552440 0.306891 O\n0.870366 0.270487 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-Pr",
"density": 5.972418408051209,
"density_atomic": 0.09262592605229587,
"volume": 215.92226768894227,
"volume_molar": 6.501571446206052,
"formula_full": "Pr2 Mg2 Cu4 O12",
"formula_reduced": "PrMg(CuO3)2",
"formula_anonymous": "ABC2D6",
"energy": -127.19031324,
"energy_per_atom": -6.359515662,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.94631324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0132121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.986000Z",
"spacegroup": 31
},
{
"id": "mp-684697",
"created_at": "2022-09-04T14:41:14.155587Z",
"structure_string": "Sc20 O19\n1.0\n-5.010140 5.010140 4.479001\n5.010140 -5.010140 4.479001\n5.010140 5.010140 -4.479001\nSc O\n20 19\ndirect\n0.045558 0.648974 0.196283 Sc\n0.399322 0.700072 0.099395 Sc\n0.101002 0.800985 0.901987 Sc\n0.749628 0.749628 0.000000 Sc\n0.800985 0.898998 0.699983 Sc\n0.452692 0.849275 0.803717 Sc\n0.500000 0.000000 0.500000 Sc\n0.150725 0.954442 0.603416 Sc\n0.199015 0.101002 0.300017 Sc\n0.849275 0.045558 0.396584 Sc\n0.898998 0.199015 0.098013 Sc\n0.547308 0.150725 0.196283 Sc\n0.600678 0.299928 0.900605 Sc\n0.250372 0.250372 0.000000 Sc\n0.299928 0.399322 0.699250 Sc\n0.954442 0.351026 0.803717 Sc\n0.000000 0.500000 0.500000 Sc\n0.648974 0.452692 0.603416 Sc\n0.700072 0.600678 0.300750 Sc\n0.351026 0.547308 0.396584 Sc\n0.900908 0.700967 0.601875 O\n0.549066 0.652330 0.698605 O\n0.599130 0.803431 0.402561 O\n0.250000 0.750000 0.500000 O\n0.299033 0.900908 0.199941 O\n0.953725 0.850461 0.301395 O\n0.000000 0.000000 0.000000 O\n0.652330 0.953725 0.103264 O\n0.700967 0.099092 0.800059 O\n0.347670 0.046275 0.896736 O\n0.046275 0.149539 0.698605 O\n0.750000 0.250000 0.500000 O\n0.400870 0.196569 0.597439 O\n0.450934 0.347670 0.301395 O\n0.099092 0.299033 0.398125 O\n0.149539 0.450934 0.103264 O\n0.196569 0.599130 0.795699 O\n0.803431 0.400870 0.204301 O\n0.850461 0.549066 0.896736 O\n",
"nsites": 39,
"nelements": 2,
"elements": [
"Sc",
"O"
],
"chemical_system": "O-Sc",
"density": 4.442346388167345,
"density_atomic": 0.0867208913279215,
"volume": 449.7186249219648,
"volume_molar": 6.944279132496708,
"formula_full": "Sc20 O19",
"formula_reduced": "Sc20O19",
"formula_anonymous": "A19B20",
"energy": -343.98406608000005,
"energy_per_atom": -8.820104258461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.93106608000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.435000Z",
"spacegroup": 87
},
{
"id": "mp-1094105",
"created_at": "2022-09-04T14:41:14.160648Z",
"structure_string": "Na8 Zn2 Se6\n1.0\n3.661546 6.946393 0.000000\n-3.661546 6.946393 0.000000\n0.000000 3.888625 9.211888\nNa Zn Se\n8 2 6\ndirect\n0.234900 0.806776 0.600080 Na\n0.603533 0.268689 0.790436 Na\n0.268689 0.603533 0.290436 Na\n0.806776 0.234900 0.100080 Na\n0.770669 0.456815 0.377666 Na\n0.047664 0.375887 0.694879 Na\n0.456815 0.770669 0.877666 Na\n0.375887 0.047664 0.194879 Na\n0.002430 0.702455 0.001988 Zn\n0.702455 0.002430 0.501988 Zn\n0.012262 0.016746 0.855094 Se\n0.016746 0.012262 0.355094 Se\n0.431994 0.349638 0.551496 Se\n0.349638 0.431994 0.051496 Se\n0.671728 0.695221 0.584495 Se\n0.695221 0.671728 0.084495 Se\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Zn",
"Se"
],
"chemical_system": "Na-Se-Zn",
"density": 2.7941272913322406,
"density_atomic": 0.03414424334747701,
"volume": 468.60022162952026,
"volume_molar": 17.637353092626046,
"formula_full": "Na8 Zn2 Se6",
"formula_reduced": "Na4ZnSe3",
"formula_anonymous": "AB3C4",
"energy": -51.87297144,
"energy_per_atom": -3.242060715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.04097144,
"band_gap": 1.7299,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.313000Z",
"spacegroup": 9
},
{
"id": "mp-13311",
"created_at": "2022-09-04T14:41:14.164409Z",
"structure_string": "Sr1 Al1 Ge1\n1.0\n2.164213 -3.748527 0.000000\n2.164213 3.748527 0.000000\n0.000000 0.000000 4.766326\nSr Al Ge\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.500000 Al\n0.333333 0.666667 0.500000 Ge\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Sr",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Sr",
"density": 4.020470824771902,
"density_atomic": 0.03879241980863019,
"volume": 77.33469618032404,
"volume_molar": 15.524014200991525,
"formula_full": "Sr1 Al1 Ge1",
"formula_reduced": "SrAlGe",
"formula_anonymous": "ABC",
"energy": -11.46925415,
"energy_per_atom": -3.8230847166666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.46925415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036937,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.669000Z",
"spacegroup": 187
},
{
"id": "mp-1517744",
"created_at": "2022-09-04T14:41:14.164809Z",
"structure_string": "Ba4 Tb4 Nb4 Sn4 O24\n1.0\n8.452509 0.000000 0.000000\n0.000000 8.500789 0.000000\n0.000000 0.000000 8.456161\nBa Tb Nb Sn O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.250261 0.254940 0.245098 Tb\n0.749739 0.745060 0.245098 Tb\n0.749739 0.254940 0.754902 Tb\n0.250261 0.745060 0.754902 Tb\n0.753579 0.745877 0.750304 Nb\n0.246421 0.254123 0.750304 Nb\n0.246421 0.745877 0.249696 Nb\n0.753579 0.254123 0.249696 Nb\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n-0.000000 0.500000 -0.000000 Sn\n0.986031 0.215243 0.269929 O\n0.013969 0.784757 0.269929 O\n0.013969 0.215243 0.730071 O\n0.986031 0.784757 0.730071 O\n0.283709 0.983937 0.213278 O\n0.283709 0.016063 0.786722 O\n0.716291 0.016063 0.213278 O\n0.716291 0.983937 0.786722 O\n0.208978 0.290555 0.984743 O\n0.791022 0.290555 0.015257 O\n0.208978 0.709445 0.015257 O\n0.791022 0.709445 0.984743 O\n0.516270 0.293237 0.216199 O\n0.483730 0.706763 0.216199 O\n0.483730 0.293237 0.783801 O\n0.516270 0.706763 0.783801 O\n0.214157 0.513988 0.292675 O\n0.214157 0.486012 0.707325 O\n0.785843 0.486012 0.292675 O\n0.785843 0.513988 0.707325 O\n0.277193 0.224309 0.514976 O\n0.722807 0.224309 0.485024 O\n0.277193 0.775691 0.485024 O\n0.722807 0.775691 0.514976 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Tb",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Nb-O-Sn-Tb",
"density": 6.601322031482895,
"density_atomic": 0.0658327307116033,
"volume": 607.6004985305863,
"volume_molar": 9.14763931999341,
"formula_full": "Ba4 Tb4 Nb4 Sn4 O24",
"formula_reduced": "BaTbNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -321.40566753,
"energy_per_atom": -8.03514168825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.91766753,
"band_gap": 1.9559,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.561000Z",
"spacegroup": 16
},
{
"id": "mp-756214",
"created_at": "2022-09-04T14:41:14.255161Z",
"structure_string": "Y2 Al2 O6\n1.0\n4.524059 -2.656802 0.000000\n4.524059 2.656802 0.000000\n2.963824 0.000000 4.329141\nY Al O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.750000 0.175314 0.324686 O\n0.175314 0.324686 0.750000 O\n0.675314 0.250000 0.824686 O\n0.324686 0.750000 0.175314 O\n0.824686 0.675314 0.250000 O\n0.250000 0.824686 0.675314 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"Al",
"O"
],
"chemical_system": "Al-O-Y",
"density": 5.229987875920269,
"density_atomic": 0.09609058197802246,
"volume": 104.06847158327305,
"volume_molar": 6.267149845525305,
"formula_full": "Y2 Al2 O6",
"formula_reduced": "YAlO3",
"formula_anonymous": "ABC3",
"energy": -87.04976543,
"energy_per_atom": -8.704976542999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.92776543,
"band_gap": 4.958600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.640000Z",
"spacegroup": 167
},
{
"id": "mp-1196143",
"created_at": "2022-09-04T14:41:14.170281Z",
"structure_string": "Na2 U2 Mn1 H8 C12 O28\n1.0\n6.501330 0.009699 0.575042\n2.747599 7.176329 2.018198\n0.059955 -0.050747 12.934751\nNa U Mn H C O\n2 2 1 8 12 28\ndirect\n0.745421 0.838636 0.791156 Na\n0.254579 0.161364 0.208844 Na\n0.764647 0.338148 0.805232 U\n0.235353 0.661852 0.194768 U\n0.500000 0.000000 0.500000 Mn\n0.928361 0.852736 0.578043 H\n0.071639 0.147264 0.421957 H\n0.824233 0.055514 0.603288 H\n0.175767 0.944486 0.396712 H\n0.740806 0.987309 0.306884 H\n0.259194 0.012691 0.693116 H\n0.662315 0.198434 0.318073 H\n0.337685 0.801566 0.681927 H\n0.309124 0.252390 0.776212 C\n0.690876 0.747610 0.223788 C\n0.216714 0.456591 0.781702 C\n0.783286 0.543409 0.218298 C\n0.803174 0.383678 0.545090 C\n0.196826 0.616322 0.454910 C\n0.700623 0.585130 0.561328 C\n0.299377 0.414870 0.438672 C\n0.525254 0.589088 0.978913 C\n0.474746 0.410912 0.021087 C\n0.973835 0.932910 0.974817 C\n0.026165 0.067090 0.025183 C\n0.169714 0.177736 0.770008 O\n0.830286 0.822264 0.229992 O\n0.009952 0.528804 0.790773 O\n0.990048 0.471196 0.209227 O\n0.354408 0.536695 0.775625 O\n0.645592 0.463305 0.224375 O\n0.516014 0.172682 0.776357 O\n0.483986 0.827318 0.223643 O\n0.824284 0.259003 0.634520 O\n0.175716 0.740997 0.365480 O\n0.688796 0.593254 0.659437 O\n0.311204 0.406746 0.340563 O\n0.636569 0.723169 0.483542 O\n0.363431 0.276831 0.516458 O\n0.856982 0.352173 0.455338 O\n0.143018 0.647827 0.544662 O\n0.634886 0.599019 0.892609 O\n0.365114 0.400981 0.107391 O\n0.456356 0.711852 0.032151 O\n0.543644 0.288148 0.967849 O\n0.886136 0.001210 0.882314 O\n0.113864 0.998790 0.117686 O\n0.019595 0.767359 0.027748 O\n0.980405 0.232641 0.972252 O\n0.791466 0.944417 0.599568 O\n0.208534 0.055583 0.400432 O\n0.679710 0.070750 0.356742 O\n0.320290 0.929250 0.643258 O\n",
"nsites": 53,
"nelements": 6,
"elements": [
"Na",
"U",
"Mn",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mn-Na-O-U",
"density": 3.2390844061852775,
"density_atomic": 0.08782477327469145,
"volume": 603.4743731615538,
"volume_molar": 6.856995509871024,
"formula_full": "Na2 U2 Mn1 H8 C12 O28",
"formula_reduced": "Na2U2MnH8(C3O7)4",
"formula_anonymous": "AB2C2D8E12F28",
"energy": -405.52698706,
"energy_per_atom": -7.6514525860377365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.62298706,
"band_gap": 0.0320999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.776000Z",
"spacegroup": 2
},
{
"id": "mp-1196410",
"created_at": "2022-09-04T14:41:14.177727Z",
"structure_string": "Na4 Cu20 Se8 Cl12 O32\n1.0\n6.494457 0.000000 0.000000\n0.000000 10.647795 0.000000\n0.000000 0.000000 18.071854\nNa Cu Se Cl O\n4 20 8 12 32\ndirect\n0.250000 0.764071 0.905566 Na\n0.250000 0.735929 0.405566 Na\n0.750000 0.235929 0.094434 Na\n0.750000 0.264071 0.594434 Na\n0.250000 0.000295 0.097677 Cu\n0.250000 0.499705 0.597677 Cu\n0.750000 0.999705 0.902323 Cu\n0.750000 0.500295 0.402323 Cu\n0.250000 0.502469 0.133477 Cu\n0.250000 0.997531 0.633477 Cu\n0.750000 0.497531 0.866523 Cu\n0.750000 0.002469 0.366523 Cu\n0.250000 0.218947 0.219808 Cu\n0.250000 0.281053 0.719808 Cu\n0.750000 0.781053 0.780192 Cu\n0.750000 0.718947 0.280192 Cu\n0.005005 0.959412 0.236642 Cu\n0.494995 0.540588 0.736642 Cu\n0.505005 0.040588 0.763358 Cu\n0.994995 0.459412 0.263358 Cu\n0.994995 0.040588 0.763358 Cu\n0.505005 0.459412 0.263358 Cu\n0.494995 0.959412 0.236642 Cu\n0.005005 0.540588 0.736642 Cu\n0.250000 0.076343 0.930817 Se\n0.250000 0.423657 0.430817 Se\n0.750000 0.923657 0.069183 Se\n0.750000 0.576343 0.569183 Se\n0.750000 0.583366 0.116726 Se\n0.750000 0.916634 0.616726 Se\n0.250000 0.416634 0.883274 Se\n0.250000 0.083366 0.383274 Se\n0.250000 0.244832 0.090228 Cl\n0.250000 0.255168 0.590228 Cl\n0.750000 0.755168 0.909772 Cl\n0.750000 0.744832 0.409772 Cl\n0.250000 0.630922 0.037126 Cl\n0.250000 0.869078 0.537126 Cl\n0.750000 0.369078 0.962874 Cl\n0.750000 0.130922 0.462874 Cl\n0.250000 0.736077 0.255013 Cl\n0.250000 0.763923 0.755013 Cl\n0.750000 0.263923 0.744987 Cl\n0.750000 0.236077 0.244987 Cl\n0.750000 0.898692 0.274490 O\n0.750000 0.601308 0.774490 O\n0.250000 0.101308 0.725510 O\n0.250000 0.398692 0.225510 O\n0.250000 0.040339 0.203412 O\n0.250000 0.459661 0.703412 O\n0.750000 0.959661 0.796588 O\n0.750000 0.540339 0.296588 O\n0.950000 0.489422 0.153170 O\n0.550000 0.010578 0.653170 O\n0.450000 0.510578 0.846830 O\n0.050000 0.989422 0.346830 O\n0.050000 0.510578 0.846830 O\n0.450000 0.989422 0.346830 O\n0.550000 0.489422 0.153170 O\n0.950000 0.010578 0.653170 O\n0.250000 0.953674 0.993411 O\n0.250000 0.546326 0.493411 O\n0.750000 0.046326 0.006589 O\n0.750000 0.453674 0.506589 O\n0.750000 0.713337 0.171447 O\n0.750000 0.786663 0.671447 O\n0.250000 0.286663 0.828553 O\n0.250000 0.213337 0.328553 O\n0.047412 0.024809 0.874011 O\n0.452588 0.475191 0.374011 O\n0.547412 0.975191 0.125989 O\n0.952588 0.524809 0.625989 O\n0.952588 0.975191 0.125989 O\n0.547412 0.524809 0.625989 O\n0.452588 0.024809 0.874011 O\n0.047412 0.475191 0.374011 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Na",
"Cu",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-Na-O-Se",
"density": 3.8958681836112206,
"density_atomic": 0.0608146702339239,
"volume": 1249.6984643288479,
"volume_molar": 9.902447447031792,
"formula_full": "Na4 Cu20 Se8 Cl12 O32",
"formula_reduced": "NaCu5Se2Cl3O8",
"formula_anonymous": "AB2C3D5E8",
"energy": -382.53361266,
"energy_per_atom": -5.033337008684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.18161266,
"band_gap": 0.0682,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.1994535,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.900000Z",
"spacegroup": 62
}
]
}