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=-formation_energy_per_atom&page=12155",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12153",
"results": [
{
"id": "mp-1045540",
"created_at": "2022-09-04T14:46:10.704657Z",
"structure_string": "Li3 Mn4 O8\n1.0\n-0.157789 -0.101512 5.310968\n5.760598 0.183545 -1.934552\n-2.980301 4.913270 -0.003753\nLi Mn O\n3 4 8\ndirect\n0.513315 0.492209 0.246340 Li\n0.498556 0.998775 0.751539 Li\n0.498743 0.998913 0.247159 Li\n0.008538 0.006256 0.503200 Mn\n0.000352 0.500473 0.998050 Mn\n0.988521 0.992382 0.996097 Mn\n0.001242 0.500482 0.502242 Mn\n0.770470 0.282980 0.141236 O\n0.802914 0.239608 0.619039 O\n0.209589 0.758455 0.380058 O\n0.213296 0.726591 0.863756 O\n0.770933 0.784982 0.629107 O\n0.772570 0.785080 0.157110 O\n0.224714 0.216050 0.863989 O\n0.226263 0.216772 0.351072 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.04949186532477,
"density_atomic": 0.09924811386588454,
"volume": 151.13637343546623,
"volume_molar": 6.067763431895351,
"formula_full": "Li3 Mn4 O8",
"formula_reduced": "Li3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -113.23307101,
"energy_per_atom": -7.548871400666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.06507101,
"band_gap": 0.4809000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.739000Z",
"spacegroup": 8
},
{
"id": "mp-1183185",
"created_at": "2022-09-04T14:46:10.712253Z",
"structure_string": "Ac1 Yb1 Au2\n1.0\n0.000000 3.773837 3.773837\n3.773837 0.000000 3.773837\n3.773837 3.773837 0.000000\nAc Yb Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Yb",
"Au"
],
"chemical_system": "Ac-Au-Yb",
"density": 12.26522435888206,
"density_atomic": 0.03721179170053683,
"volume": 107.49280852129178,
"volume_molar": 16.183420590073663,
"formula_full": "Ac1 Yb1 Au2",
"formula_reduced": "AcYbAu2",
"formula_anonymous": "ABC2",
"energy": -15.68910583,
"energy_per_atom": -3.9222764575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.68910583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0085233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.476000Z",
"spacegroup": 225
},
{
"id": "mp-12581",
"created_at": "2022-09-04T14:46:10.958891Z",
"structure_string": "Cd1 Te1\n1.0\n3.094199 0.000000 0.000000\n0.000000 3.094199 0.000000\n0.000000 0.000000 6.372956\nCd Te\n1 1\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cd",
"Te"
],
"chemical_system": "Cd-Te",
"density": 6.531949838797076,
"density_atomic": 0.032778765456657484,
"volume": 61.015110610085316,
"volume_molar": 18.372079229045163,
"formula_full": "Cd1 Te1",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy": -4.432544,
"energy_per_atom": -2.216272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.010544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.598000Z",
"spacegroup": 123
},
{
"id": "mp-1208633",
"created_at": "2022-09-04T14:46:11.060857Z",
"structure_string": "Sr2 Li2 P2 O8\n1.0\n-2.541863 -4.402635 0.000000\n-2.541863 4.402635 0.000000\n0.000000 0.000000 -8.441330\nSr Li P O\n2 2 2 8\ndirect\n0.000000 0.000000 0.983109 Sr\n0.000000 0.000000 0.483109 Sr\n0.666667 0.333333 0.174801 Li\n0.333333 0.666667 0.674801 Li\n0.666667 0.333333 0.771222 P\n0.333333 0.666667 0.271222 P\n0.666667 0.333333 0.954699 O\n0.333333 0.666667 0.454699 O\n0.940994 0.303217 0.714939 O\n0.362223 0.059006 0.714939 O\n0.059006 0.696783 0.214939 O\n0.696783 0.637777 0.714939 O\n0.637777 0.940994 0.214939 O\n0.303217 0.362223 0.214939 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Li",
"P",
"O"
],
"chemical_system": "Li-O-P-Sr",
"density": 3.331630064387387,
"density_atomic": 0.07410070503128942,
"volume": 188.9320755327284,
"volume_molar": 8.12696823526459,
"formula_full": "Sr2 Li2 P2 O8",
"formula_reduced": "SrLiPO4",
"formula_anonymous": "ABCD4",
"energy": -100.7364229,
"energy_per_atom": -7.195458778571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.2404229,
"band_gap": 4.4543,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.849000Z",
"spacegroup": 173
},
{
"id": "mp-1220616",
"created_at": "2022-09-04T14:46:11.713761Z",
"structure_string": "Nd4 Si4 Pb2 Se16\n1.0\n4.731309 8.167452 0.000000\n-4.731309 8.167452 0.000000\n0.000000 5.235045 9.387564\nNd Si Pb Se\n4 4 2 16\ndirect\n0.249672 0.436929 0.251373 Nd\n0.941513 0.061790 0.247111 Nd\n0.436929 0.249672 0.751373 Nd\n0.061790 0.941513 0.747111 Nd\n0.334159 0.844628 0.978550 Si\n0.844628 0.334159 0.478550 Si\n0.655705 0.164097 0.022239 Si\n0.164097 0.655705 0.522239 Si\n0.571868 0.750184 0.250098 Pb\n0.750184 0.571868 0.750098 Pb\n0.537236 0.603197 0.072865 Se\n0.097415 0.783691 0.056930 Se\n0.275167 0.066537 0.054006 Se\n0.783691 0.097415 0.556930 Se\n0.603197 0.537236 0.572865 Se\n0.066537 0.275167 0.554006 Se\n0.429266 0.395553 0.950882 Se\n0.896915 0.217274 0.935762 Se\n0.713669 0.955400 0.929770 Se\n0.217274 0.896915 0.435762 Se\n0.395553 0.429266 0.450882 Se\n0.955400 0.713669 0.429770 Se\n0.407677 0.934110 0.733506 Se\n0.934110 0.407677 0.233506 Se\n0.582484 0.093864 0.266909 Se\n0.093864 0.582484 0.766909 Se\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Nd",
"Si",
"Pb",
"Se"
],
"chemical_system": "Nd-Pb-Se-Si",
"density": 5.4176305924940555,
"density_atomic": 0.035836248385086214,
"volume": 725.5223738995036,
"volume_molar": 16.804607154431388,
"formula_full": "Nd4 Si4 Pb2 Se16",
"formula_reduced": "Nd2Si2PbSe8",
"formula_anonymous": "AB2C2D8",
"energy": -138.4904163,
"energy_per_atom": -5.326554473076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.9384163,
"band_gap": 1.819,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.737000Z",
"spacegroup": 9
},
{
"id": "mp-675369",
"created_at": "2022-09-04T14:46:11.860848Z",
"structure_string": "Na2 N2 O4\n1.0\n4.998063 0.000000 0.000000\n0.000000 4.544049 0.000000\n0.000000 0.390065 5.731496\nNa N O\n2 2 4\ndirect\n0.250000 0.252016 0.398683 Na\n0.750000 0.747984 0.601317 Na\n0.250000 0.269755 0.945359 N\n0.750000 0.730245 0.054641 N\n0.384903 0.756507 0.340249 O\n0.115097 0.756507 0.340249 O\n0.615097 0.243493 0.659751 O\n0.884903 0.243493 0.659751 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"N",
"O"
],
"chemical_system": "N-Na-O",
"density": 1.7602959166079006,
"density_atomic": 0.06145783560730175,
"volume": 130.17054572370145,
"volume_molar": 9.79881686442683,
"formula_full": "Na2 N2 O4",
"formula_reduced": "NaNO2",
"formula_anonymous": "ABC2",
"energy": -33.80606743,
"energy_per_atom": -4.22575842875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.16206743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.738000Z",
"spacegroup": 11
},
{
"id": "mp-776894",
"created_at": "2022-09-04T14:46:11.876534Z",
"structure_string": "Na8 Ti8 O16\n1.0\n5.441249 0.000000 0.000000\n0.000000 6.102528 0.000000\n0.000000 0.000000 12.291456\nNa Ti O\n8 8 16\ndirect\n0.587682 0.612831 0.685986 Na\n0.587682 0.112831 0.814014 Na\n0.912318 0.112831 0.314014 Na\n0.912318 0.612831 0.185986 Na\n0.087682 0.887169 0.685986 Na\n0.087682 0.387169 0.814014 Na\n0.412318 0.387169 0.314014 Na\n0.412318 0.887169 0.185986 Na\n0.622221 0.170249 0.558297 Ti\n0.622221 0.670249 0.941703 Ti\n0.877779 0.670249 0.441703 Ti\n0.877779 0.170249 0.058297 Ti\n0.122221 0.829751 0.941703 Ti\n0.122221 0.329751 0.558297 Ti\n0.377779 0.329751 0.058297 Ti\n0.377779 0.829751 0.441703 Ti\n0.606431 0.234077 0.167880 O\n0.606431 0.734077 0.332120 O\n0.797041 0.859404 0.044006 O\n0.797041 0.359404 0.455994 O\n0.702959 0.359404 0.955994 O\n0.702959 0.859404 0.544006 O\n0.893569 0.734077 0.832120 O\n0.893569 0.234077 0.667880 O\n0.106431 0.765923 0.332120 O\n0.106431 0.265923 0.167880 O\n0.297041 0.140596 0.455994 O\n0.297041 0.640596 0.044006 O\n0.202959 0.640596 0.544006 O\n0.202959 0.140596 0.955994 O\n0.393569 0.265923 0.667880 O\n0.393569 0.765923 0.832120 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.3477666969524393,
"density_atomic": 0.0784040083732254,
"volume": 408.14239812422454,
"volume_molar": 7.680909286337626,
"formula_full": "Na8 Ti8 O16",
"formula_reduced": "NaTiO2",
"formula_anonymous": "ABC2",
"energy": -239.74916908,
"energy_per_atom": -7.49216153375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.75716908,
"band_gap": 0.1089999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.660000Z",
"spacegroup": 61
},
{
"id": "mp-1042392",
"created_at": "2022-09-04T14:46:11.885359Z",
"structure_string": "Mg8 Bi8 Sb8 O40\n1.0\n5.230606 0.000000 0.000000\n0.000000 10.358259 0.000000\n0.000000 0.000000 16.094116\nMg Bi Sb O\n8 8 8 40\ndirect\n0.533664 0.382530 0.560843 Mg\n0.033664 0.117470 0.560843 Mg\n0.033664 0.617470 0.939157 Mg\n0.966336 0.382530 0.060843 Mg\n0.466336 0.117470 0.060843 Mg\n0.966336 0.882530 0.439157 Mg\n0.466336 0.617470 0.439157 Mg\n0.533664 0.882530 0.939157 Mg\n0.013418 0.859906 0.775779 Bi\n0.986582 0.140094 0.224221 Bi\n0.486582 0.359906 0.224221 Bi\n0.986582 0.640094 0.275779 Bi\n0.513418 0.140094 0.724221 Bi\n0.513418 0.640094 0.775779 Bi\n0.486582 0.859906 0.275779 Bi\n0.013418 0.359906 0.724221 Bi\n0.008809 0.372779 0.415950 Sb\n0.491191 0.872779 0.584050 Sb\n0.991191 0.627221 0.584050 Sb\n0.508809 0.127221 0.415950 Sb\n0.991191 0.127221 0.915950 Sb\n0.008809 0.872779 0.084050 Sb\n0.491191 0.372779 0.915950 Sb\n0.508809 0.627221 0.084050 Sb\n0.872089 0.322319 0.307686 O\n0.248149 0.019297 0.965956 O\n0.251851 0.519297 0.034044 O\n0.325952 0.782632 0.852743 O\n0.174048 0.282632 0.147257 O\n0.872089 0.822319 0.192314 O\n0.174048 0.782632 0.352743 O\n0.627911 0.822319 0.692314 O\n0.248149 0.519297 0.534044 O\n0.127911 0.677681 0.692314 O\n0.627911 0.322319 0.807686 O\n0.799938 0.220527 0.469948 O\n0.748149 0.980703 0.534044 O\n0.674048 0.717368 0.352743 O\n0.228376 0.004049 0.135890 O\n0.748149 0.480703 0.965956 O\n0.127911 0.177681 0.807686 O\n0.825952 0.217368 0.647257 O\n0.299938 0.779473 0.030052 O\n0.251851 0.019297 0.465956 O\n0.200062 0.779473 0.530052 O\n0.771624 0.995951 0.864110 O\n0.674048 0.217368 0.147257 O\n0.728376 0.995951 0.364110 O\n0.200062 0.279473 0.969948 O\n0.299938 0.279473 0.469948 O\n0.751851 0.480703 0.465956 O\n0.751851 0.980703 0.034044 O\n0.728376 0.495951 0.135890 O\n0.700062 0.720527 0.530052 O\n0.700062 0.220527 0.969948 O\n0.799938 0.720527 0.030052 O\n0.771624 0.495951 0.635890 O\n0.825952 0.717368 0.852743 O\n0.325952 0.282632 0.647257 O\n0.228376 0.504049 0.364110 O\n0.271624 0.504049 0.864110 O\n0.372089 0.177681 0.307686 O\n0.271624 0.004049 0.635890 O\n0.372089 0.677681 0.192314 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-Mg-O-Sb",
"density": 6.627729417899404,
"density_atomic": 0.07339628410945911,
"volume": 871.9787490134239,
"volume_molar": 8.204966822324296,
"formula_full": "Mg8 Bi8 Sb8 O40",
"formula_reduced": "MgBiSbO5",
"formula_anonymous": "ABCD5",
"energy": -407.13341514,
"energy_per_atom": -6.3614596115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.65341514,
"band_gap": 1.3769,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.037000Z",
"spacegroup": 61
},
{
"id": "mp-764934",
"created_at": "2022-09-04T14:46:12.038445Z",
"structure_string": "Na4 Ni8 O16\n1.0\n4.871453 0.000000 0.000000\n0.000000 5.771138 0.000000\n0.000000 5.694472 11.260849\nNa Ni O\n4 8 16\ndirect\n0.514228 0.000239 0.249881 Na\n0.857633 0.499665 0.750354 Na\n0.142367 0.499665 0.250354 Na\n0.485772 0.000239 0.749881 Na\n0.500681 0.749488 0.003459 Ni\n0.497371 0.250677 0.996499 Ni\n0.502629 0.250677 0.496499 Ni\n0.499319 0.749488 0.503459 Ni\n0.999127 0.500317 0.999939 Ni\n0.999141 0.999765 0.999935 Ni\n0.000873 0.500317 0.499939 Ni\n0.000859 0.999765 0.499935 Ni\n0.669820 0.398544 0.588884 O\n0.677393 0.090482 0.906976 O\n0.674470 0.924844 0.590431 O\n0.674418 0.590973 0.908697 O\n0.832934 0.672457 0.087937 O\n0.831767 0.329482 0.411560 O\n0.821012 0.150814 0.086131 O\n0.817919 0.852563 0.413528 O\n0.178988 0.150814 0.586131 O\n0.182081 0.852563 0.913528 O\n0.167066 0.672457 0.587937 O\n0.168233 0.329482 0.911560 O\n0.325582 0.590973 0.408697 O\n0.322607 0.090482 0.406976 O\n0.325530 0.924844 0.090431 O\n0.330180 0.398544 0.088884 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.287893424669009,
"density_atomic": 0.08844370356092783,
"volume": 316.58556655433506,
"volume_molar": 6.809010158480549,
"formula_full": "Na4 Ni8 O16",
"formula_reduced": "Na(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -162.15697382,
"energy_per_atom": -5.791320493571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.83697382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.867000Z",
"spacegroup": 13
},
{
"id": "mp-1105091",
"created_at": "2022-09-04T14:46:12.053119Z",
"structure_string": "Co4 Bi4 As4 O20\n1.0\n5.093668 0.051386 -1.724860\n0.072237 0.063482 -7.737999\n-1.192475 11.328443 0.863035\nCo Bi As O\n4 4 4 20\ndirect\n0.716980 0.951563 0.316043 Co\n0.283011 0.048439 0.683957 Co\n0.217630 0.451480 0.815941 Co\n0.782350 0.548518 0.184064 Co\n0.298982 0.602110 0.363988 Bi\n0.799068 0.101950 0.864047 Bi\n0.701010 0.397892 0.636010 Bi\n0.200941 0.898058 0.135955 Bi\n0.633326 0.711730 0.899069 As\n0.133110 0.211756 0.399060 As\n0.366683 0.288266 0.100930 As\n0.866886 0.788246 0.600936 As\n0.968582 0.663900 0.907315 O\n0.468501 0.163706 0.407461 O\n0.031428 0.336083 0.092685 O\n0.531496 0.836297 0.592529 O\n0.509852 0.574804 0.799024 O\n0.009916 0.074769 0.299001 O\n0.490147 0.425198 0.200977 O\n0.990079 0.925233 0.700999 O\n0.997274 0.272061 0.774445 O\n0.497285 0.772110 0.274389 O\n0.002729 0.727928 0.225553 O\n0.502710 0.227900 0.725618 O\n0.986519 0.438232 0.356399 O\n0.486619 0.938182 0.856334 O\n0.013459 0.561771 0.643604 O\n0.513398 0.061814 0.143670 O\n0.541770 0.689692 0.036368 O\n0.041410 0.189646 0.536304 O\n0.458252 0.310319 0.963635 O\n0.958597 0.810347 0.463692 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Co",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-Co-O",
"density": 6.301133593382898,
"density_atomic": 0.07179455851989672,
"volume": 445.7162305849643,
"volume_molar": 8.388018373747727,
"formula_full": "Co4 Bi4 As4 O20",
"formula_reduced": "CoBiAsO5",
"formula_anonymous": "ABCD5",
"energy": -214.64358054,
"energy_per_atom": -6.707611891875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.35158054,
"band_gap": 2.0761000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.115000Z",
"spacegroup": 2
},
{
"id": "mp-978495",
"created_at": "2022-09-04T14:46:12.170290Z",
"structure_string": "Si2 B2\n1.0\n1.587587 -2.749781 0.000000\n1.587587 2.749781 0.000000\n0.000000 0.000000 5.860929\nSi B\n2 2\ndirect\n0.666667 0.333333 0.856905 Si\n0.333333 0.666667 0.356905 Si\n0.666667 0.333333 0.518094 B\n0.333333 0.666667 0.018094 B\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Si",
"B"
],
"chemical_system": "B-Si",
"density": 2.524396216179016,
"density_atomic": 0.07816780097486922,
"volume": 51.171965311983016,
"volume_molar": 7.704119451864976,
"formula_full": "Si2 B2",
"formula_reduced": "SiB",
"formula_anonymous": "AB",
"energy": -22.66944935,
"energy_per_atom": -5.6673623375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.66944935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.264000Z",
"spacegroup": 186
},
{
"id": "mp-1198289",
"created_at": "2022-09-04T14:46:11.078448Z",
"structure_string": "Mn10 As8 O40\n1.0\n0.000000 9.357955 0.000000\n-0.673940 0.000000 9.530042\n8.657580 -4.678978 -1.549909\nMn As O\n10 8 40\ndirect\n0.104357 0.250000 0.000000 Mn\n0.895643 0.750000 0.000000 Mn\n0.261168 0.695226 0.637525 Mn\n0.623642 0.804774 0.362475 Mn\n0.738832 0.304774 0.362475 Mn\n0.376358 0.195226 0.637525 Mn\n0.850322 0.613859 0.645977 Mn\n0.204345 0.886141 0.354023 Mn\n0.149678 0.386141 0.354023 Mn\n0.795655 0.113859 0.645977 Mn\n0.127737 0.897149 0.869658 As\n0.258078 0.602851 0.130342 As\n0.872263 0.102851 0.130342 As\n0.741922 0.397149 0.869658 As\n0.391615 0.147012 0.300037 As\n0.091578 0.352988 0.699963 As\n0.608385 0.852988 0.699963 As\n0.908422 0.647012 0.300037 As\n0.967046 0.775699 0.849603 O\n0.117444 0.724301 0.150397 O\n0.032954 0.224301 0.150397 O\n0.882556 0.275699 0.849603 O\n0.113713 0.820845 0.690051 O\n0.423662 0.679155 0.309949 O\n0.886287 0.179155 0.309949 O\n0.576338 0.320845 0.690051 O\n0.024269 0.054344 0.858343 O\n0.165926 0.445656 0.141657 O\n0.975731 0.945656 0.141657 O\n0.834074 0.554344 0.858343 O\n0.370937 0.976709 0.326401 O\n0.044536 0.523291 0.673599 O\n0.629063 0.023291 0.673599 O\n0.955464 0.476709 0.326401 O\n0.601066 0.169773 0.382676 O\n0.218391 0.330227 0.617324 O\n0.398934 0.830227 0.617324 O\n0.781609 0.669773 0.382676 O\n0.327932 0.258249 0.419501 O\n0.908432 0.241751 0.580499 O\n0.672068 0.741751 0.580499 O\n0.091568 0.758249 0.419501 O\n0.315358 0.200875 0.127203 O\n0.188156 0.299125 0.872797 O\n0.684642 0.799125 0.872797 O\n0.811844 0.700875 0.127203 O\n0.304581 0.916957 0.030900 O\n0.273681 0.583043 0.969100 O\n0.695419 0.083043 0.969100 O\n0.726319 0.416957 0.030900 O\n0.777406 0.951572 0.493632 O\n0.283774 0.548428 0.506368 O\n0.222594 0.048428 0.506368 O\n0.716226 0.451572 0.493632 O\n0.621321 0.318868 0.182408 O\n0.438913 0.181132 0.817592 O\n0.378679 0.681132 0.817592 O\n0.561087 0.818868 0.182408 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Mn",
"As",
"O"
],
"chemical_system": "As-Mn-O",
"density": 3.896320959952573,
"density_atomic": 0.07608324233277472,
"volume": 762.3229271212996,
"volume_molar": 7.915199951206359,
"formula_full": "Mn10 As8 O40",
"formula_reduced": "Mn5(AsO5)4",
"formula_anonymous": "A4B5C20",
"energy": -413.85385574,
"energy_per_atom": -7.1354113058620685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.69385574,
"band_gap": 0.3730999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0010765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.325000Z",
"spacegroup": 15
}
]
}