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=energy_above_hull&page=12109",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12107",
"results": [
{
"id": "mp-548805",
"created_at": "2022-09-04T14:42:23.754117Z",
"structure_string": "Co4 Ge2 O8\n1.0\n-2.980552 2.990077 4.100459\n2.980552 -2.990077 4.100459\n2.980552 2.990077 -4.100459\nCo Ge O\n4 2 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.130021 0.380021 0.750000 Ge\n0.869979 0.619979 0.250000 Ge\n0.744562 0.243874 0.999311 O\n0.250367 0.253725 0.996642 O\n0.255438 0.254749 0.499311 O\n0.749633 0.746275 0.003358 O\n0.757082 0.253725 0.503358 O\n0.242918 0.746275 0.496642 O\n0.744562 0.745251 0.500689 O\n0.255438 0.756126 0.000689 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Co",
"Ge",
"O"
],
"chemical_system": "Co-Ge-O",
"density": 5.7823203407813475,
"density_atomic": 0.09577595587613819,
"volume": 146.17447429191347,
"volume_molar": 6.287737569320744,
"formula_full": "Co4 Ge2 O8",
"formula_reduced": "Co2GeO4",
"formula_anonymous": "AB2C4",
"energy": -100.54404845,
"energy_per_atom": -7.181717746428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.49604845,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.702000Z",
"spacegroup": 74
},
{
"id": "mp-9851",
"created_at": "2022-09-04T14:42:23.756454Z",
"structure_string": "Ho2 P10\n1.0\n9.407034 0.000000 0.000000\n0.000000 4.941899 0.000000\n0.000000 1.134322 5.222335\nHo P\n2 10\ndirect\n0.250000 0.996485 0.346675 Ho\n0.750000 0.003515 0.653325 Ho\n0.250000 0.725707 0.892279 P\n0.750000 0.274293 0.107721 P\n0.407092 0.383715 0.955861 P\n0.907092 0.616285 0.044139 P\n0.592908 0.616285 0.044139 P\n0.092908 0.383715 0.955861 P\n0.471374 0.284920 0.594818 P\n0.971374 0.715080 0.405182 P\n0.528626 0.715080 0.405182 P\n0.028626 0.284920 0.594818 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ho",
"P"
],
"chemical_system": "Ho-P",
"density": 4.374667651653503,
"density_atomic": 0.04942764738399433,
"volume": 242.77910511852204,
"volume_molar": 12.18374953842147,
"formula_full": "Ho2 P10",
"formula_reduced": "HoP5",
"formula_anonymous": "AB5",
"energy": -69.64443133,
"energy_per_atom": -5.803702610833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.64443133,
"band_gap": 0.1063,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015137,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.538000Z",
"spacegroup": 11
},
{
"id": "mp-42805",
"created_at": "2022-09-04T14:42:23.759377Z",
"structure_string": "K1 Cu2 H20 N3 Cl8 O4\n1.0\n7.680435 0.000000 0.000000\n0.000000 7.680435 0.000000\n0.000000 0.000000 8.007301\nK Cu H N Cl O\n1 2 20 3 8 4\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.250989 Cu\n0.500000 0.000000 0.749011 Cu\n0.571675 0.415721 0.074564 H\n0.571961 0.416121 0.425462 H\n0.583879 0.571961 0.574538 H\n0.584279 0.571675 0.925436 H\n0.573844 0.074658 0.066468 H\n0.573555 0.075008 0.431300 H\n0.925342 0.573844 0.933532 H\n0.924992 0.573555 0.568700 H\n0.916288 0.072261 0.074366 H\n0.927739 0.916288 0.925634 H\n0.072261 0.083712 0.925634 H\n0.083712 0.927739 0.074366 H\n0.074658 0.426156 0.933532 H\n0.075008 0.426445 0.568700 H\n0.426156 0.925342 0.066468 H\n0.426445 0.924992 0.431300 H\n0.415721 0.428325 0.925436 H\n0.416121 0.428039 0.574538 H\n0.428325 0.584279 0.074564 H\n0.428039 0.583879 0.425462 H\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.713484 0.217751 0.247840 Cl\n0.714370 0.203790 0.746049 Cl\n0.796210 0.714370 0.253951 Cl\n0.782249 0.713484 0.752160 Cl\n0.217751 0.286516 0.752160 Cl\n0.203790 0.285630 0.253951 Cl\n0.285630 0.796210 0.746049 Cl\n0.286516 0.782249 0.247840 Cl\n0.500000 0.000000 0.503334 O\n0.000000 0.500000 0.005552 O\n0.000000 0.500000 0.496666 O\n0.500000 0.000000 0.994448 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"K",
"Cu",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-K-N-O",
"density": 2.02491526261757,
"density_atomic": 0.08044995514255432,
"volume": 472.34333359994315,
"volume_molar": 7.485573794701303,
"formula_full": "K1 Cu2 H20 N3 Cl8 O4",
"formula_reduced": "KCu2H20N3(Cl2O)4",
"formula_anonymous": "AB2C3D4E8F20",
"energy": -175.33443429,
"energy_per_atom": -4.614064060263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.59143429000002,
"band_gap": 0.9117,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.916000Z",
"spacegroup": 81
},
{
"id": "mp-558159",
"created_at": "2022-09-04T14:42:23.764422Z",
"structure_string": "Ba4 Ti8 O20\n1.0\n3.945251 0.000000 0.000000\n0.000000 10.523003 0.000000\n0.000000 0.000000 11.009399\nBa Ti O\n4 8 20\ndirect\n0.250000 0.050941 0.178164 Ba\n0.750000 0.449059 0.678164 Ba\n0.250000 0.550941 0.321836 Ba\n0.750000 0.949059 0.821836 Ba\n0.750000 0.235714 0.397708 Ti\n0.750000 0.852067 0.407338 Ti\n0.250000 0.147933 0.592662 Ti\n0.750000 0.352067 0.092662 Ti\n0.750000 0.735714 0.102292 Ti\n0.250000 0.264286 0.897708 Ti\n0.250000 0.764286 0.602292 Ti\n0.250000 0.647933 0.907338 Ti\n0.750000 0.234212 0.220591 O\n0.250000 0.324561 0.068962 O\n0.750000 0.300653 0.916782 O\n0.750000 0.507359 0.149904 O\n0.250000 0.492641 0.850096 O\n0.250000 0.699347 0.083218 O\n0.250000 0.992641 0.649904 O\n0.250000 0.265788 0.720591 O\n0.750000 0.800653 0.583218 O\n0.250000 0.599650 0.575723 O\n0.750000 0.734212 0.279409 O\n0.250000 0.824561 0.431038 O\n0.750000 0.675439 0.931038 O\n0.750000 0.900350 0.075723 O\n0.750000 0.400350 0.424277 O\n0.750000 0.175439 0.568962 O\n0.250000 0.199347 0.416782 O\n0.750000 0.007359 0.350096 O\n0.250000 0.099650 0.924277 O\n0.250000 0.765788 0.779409 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.549419143782832,
"density_atomic": 0.07001192742448184,
"volume": 457.06497702861714,
"volume_molar": 8.601592587914059,
"formula_full": "Ba4 Ti8 O20",
"formula_reduced": "BaTi2O5",
"formula_anonymous": "AB2C5",
"energy": -282.82659066,
"energy_per_atom": -8.838330958125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.08659066,
"band_gap": 2.8033,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012566,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.557000Z",
"spacegroup": 62
},
{
"id": "mp-1200100",
"created_at": "2022-09-04T14:42:23.765578Z",
"structure_string": "K4 Al4 C4 O24\n1.0\n6.020998 0.000000 0.000000\n0.000000 8.006554 0.000000\n0.000000 0.000000 11.362291\nK Al C O\n4 4 4 24\ndirect\n0.746192 0.660108 0.317620 K\n0.246192 0.339892 0.682380 K\n0.246192 0.839892 0.817620 K\n0.746192 0.160108 0.182380 K\n0.993703 0.014295 0.495759 Al\n0.493703 0.985705 0.504241 Al\n0.493703 0.485705 0.995759 Al\n0.993703 0.514295 0.004241 Al\n0.252788 0.952928 0.279532 C\n0.752788 0.047072 0.720468 C\n0.752788 0.547072 0.779532 C\n0.252788 0.452928 0.220468 C\n0.060750 0.948372 0.335944 O\n0.560750 0.051628 0.664056 O\n0.560750 0.551628 0.835944 O\n0.060750 0.448372 0.164056 O\n0.441546 0.941964 0.338491 O\n0.941546 0.058036 0.661509 O\n0.941546 0.558036 0.838491 O\n0.441546 0.441964 0.161509 O\n0.256850 0.963309 0.168793 O\n0.756850 0.036691 0.831207 O\n0.756850 0.536691 0.668793 O\n0.256850 0.463309 0.331207 O\n0.253568 0.105888 0.515203 O\n0.753568 0.894112 0.484797 O\n0.753568 0.394112 0.015203 O\n0.253568 0.605888 0.984797 O\n0.306280 0.770758 0.558521 O\n0.806280 0.229242 0.441479 O\n0.806280 0.729242 0.058521 O\n0.306280 0.270758 0.941479 O\n0.350323 0.121457 0.968625 O\n0.850323 0.878543 0.031375 O\n0.850323 0.378543 0.468625 O\n0.350323 0.621457 0.531375 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Al",
"C",
"O"
],
"chemical_system": "Al-C-K-O",
"density": 2.111034101994647,
"density_atomic": 0.06572377087104887,
"volume": 547.7470255112506,
"volume_molar": 9.162804690277952,
"formula_full": "K4 Al4 C4 O24",
"formula_reduced": "KAlCO6",
"formula_anonymous": "ABCD6",
"energy": -231.56532201,
"energy_per_atom": -6.432370055833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.70132201,
"band_gap": 0.1121999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9988549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.452000Z",
"spacegroup": 33
},
{
"id": "mp-1205026",
"created_at": "2022-09-04T14:42:23.702580Z",
"structure_string": "K24 Ta12 O32 F52\n1.0\n0.000000 9.032025 0.000000\n0.000000 0.000000 13.969202\n16.757537 0.000000 0.000000\nK Ta O F\n24 12 32 52\ndirect\n0.002924 0.635517 0.558446 K\n0.497076 0.864483 0.058446 K\n0.502924 0.364483 0.441554 K\n0.997076 0.135517 0.941554 K\n0.997076 0.364483 0.441554 K\n0.502924 0.135517 0.941554 K\n0.497076 0.635517 0.558446 K\n0.002924 0.864483 0.058446 K\n0.250000 0.705002 0.768027 K\n0.250000 0.794998 0.268027 K\n0.750000 0.294998 0.231973 K\n0.750000 0.205002 0.731973 K\n0.250000 0.141211 0.522205 K\n0.250000 0.358789 0.022205 K\n0.750000 0.858789 0.477795 K\n0.750000 0.641211 0.977795 K\n0.997246 0.435053 0.817534 K\n0.502754 0.064947 0.317534 K\n0.497246 0.564947 0.182466 K\n0.002754 0.935053 0.682466 K\n0.002754 0.564947 0.182466 K\n0.497246 0.935053 0.682466 K\n0.502754 0.435053 0.817534 K\n0.997246 0.064947 0.317534 K\n0.250000 0.855066 0.498140 Ta\n0.250000 0.644934 0.998140 Ta\n0.750000 0.144934 0.501860 Ta\n0.750000 0.355066 0.001860 Ta\n0.250000 0.430740 0.619000 Ta\n0.250000 0.069260 0.119000 Ta\n0.750000 0.569260 0.381000 Ta\n0.750000 0.930740 0.881000 Ta\n0.250000 0.219785 0.767619 Ta\n0.250000 0.280215 0.267619 Ta\n0.750000 0.780215 0.232381 Ta\n0.750000 0.719785 0.732381 Ta\n0.667073 0.059875 0.586121 O\n0.832927 0.440125 0.086121 O\n0.167073 0.940125 0.413879 O\n0.332927 0.559875 0.913879 O\n0.332927 0.940125 0.413879 O\n0.167073 0.559875 0.913879 O\n0.832927 0.059875 0.586121 O\n0.667073 0.440125 0.086121 O\n0.668110 0.028418 0.803139 O\n0.831890 0.471582 0.303139 O\n0.168110 0.971582 0.196861 O\n0.331890 0.528418 0.696861 O\n0.331890 0.971582 0.196861 O\n0.168110 0.528418 0.696861 O\n0.831890 0.028418 0.803139 O\n0.668110 0.471582 0.303139 O\n0.169629 0.125947 0.686301 O\n0.330371 0.374053 0.186301 O\n0.669629 0.874053 0.313699 O\n0.830371 0.625947 0.813699 O\n0.830371 0.874053 0.313699 O\n0.669629 0.625947 0.813699 O\n0.330371 0.125947 0.686301 O\n0.169629 0.374053 0.186301 O\n0.250000 0.328712 0.697550 O\n0.250000 0.171288 0.197550 O\n0.750000 0.671288 0.302450 O\n0.750000 0.828712 0.802450 O\n0.250000 0.597529 0.283664 O\n0.250000 0.902471 0.783664 O\n0.750000 0.402471 0.716336 O\n0.750000 0.097529 0.216336 O\n0.250000 0.737172 0.091600 F\n0.250000 0.762828 0.591600 F\n0.750000 0.262828 0.908400 F\n0.750000 0.237172 0.408400 F\n0.250000 0.956711 0.580379 F\n0.250000 0.543289 0.080379 F\n0.750000 0.043289 0.419621 F\n0.750000 0.456711 0.919621 F\n0.250000 0.756692 0.930825 F\n0.250000 0.743308 0.430825 F\n0.750000 0.243308 0.069175 F\n0.750000 0.256692 0.569175 F\n0.532794 0.340327 0.980129 F\n0.967206 0.159673 0.480129 F\n0.032794 0.659673 0.019871 F\n0.467205 0.840327 0.519871 F\n0.467205 0.659673 0.019871 F\n0.032794 0.840327 0.519871 F\n0.967206 0.340327 0.980129 F\n0.532794 0.159673 0.480129 F\n0.250000 0.331221 0.530887 F\n0.250000 0.168779 0.030887 F\n0.750000 0.668779 0.469113 F\n0.750000 0.831221 0.969113 F\n0.250000 0.529215 0.533497 F\n0.250000 0.970785 0.033497 F\n0.750000 0.470785 0.466503 F\n0.750000 0.029215 0.966503 F\n0.035179 0.419963 0.596171 F\n0.464821 0.080037 0.096171 F\n0.535179 0.580037 0.403829 F\n0.964821 0.919963 0.903829 F\n0.964821 0.580037 0.403829 F\n0.535179 0.919963 0.903829 F\n0.464821 0.419963 0.596171 F\n0.035179 0.080037 0.096171 F\n0.250000 0.120483 0.851096 F\n0.250000 0.379517 0.351096 F\n0.750000 0.879517 0.148904 F\n0.750000 0.620483 0.648904 F\n0.250000 0.313805 0.860150 F\n0.250000 0.186195 0.360150 F\n0.750000 0.686195 0.139850 F\n0.750000 0.813805 0.639850 F\n0.031491 0.234834 0.787655 F\n0.468509 0.265166 0.287655 F\n0.531491 0.765166 0.212345 F\n0.968509 0.734834 0.712345 F\n0.968509 0.765166 0.212345 F\n0.531491 0.734834 0.712345 F\n0.468509 0.234834 0.787655 F\n0.031491 0.265166 0.287655 F\n",
"nsites": 120,
"nelements": 4,
"elements": [
"K",
"Ta",
"O",
"F"
],
"chemical_system": "F-K-O-Ta",
"density": 3.6203319514914543,
"density_atomic": 0.05675633332289782,
"volume": 2114.3014880347655,
"volume_molar": 10.61051764168568,
"formula_full": "K24 Ta12 O32 F52",
"formula_reduced": "K6Ta3O8F13",
"formula_anonymous": "A3B6C8D13",
"energy": -755.06864692,
"energy_per_atom": -6.292238724333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -725.89264692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9333043,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.193000Z",
"spacegroup": 62
},
{
"id": "mp-1213059",
"created_at": "2022-09-04T14:42:24.000450Z",
"structure_string": "Eu2 Cu1 Ge4 O12\n1.0\n-4.965192 0.000000 0.000000\n1.751633 7.202964 0.000000\n-0.552734 -3.335515 -7.482617\nEu Cu Ge O\n2 1 4 12\ndirect\n0.960202 0.768785 0.544417 Eu\n0.039798 0.231215 0.455583 Eu\n0.000000 0.000000 0.000000 Cu\n0.424242 0.618852 0.799659 Ge\n0.575758 0.381148 0.200341 Ge\n0.542526 0.174013 0.785631 Ge\n0.457474 0.825987 0.214369 Ge\n0.753960 0.781662 0.815580 O\n0.246040 0.218338 0.184420 O\n0.740203 0.298218 0.992030 O\n0.259797 0.701782 0.007970 O\n0.770182 0.418125 0.384743 O\n0.229818 0.581875 0.615257 O\n0.756509 0.998415 0.192519 O\n0.243491 0.001585 0.807481 O\n0.429520 0.353260 0.726187 O\n0.570480 0.646740 0.273813 O\n0.761559 0.064529 0.617502 O\n0.238441 0.935471 0.382498 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Eu",
"Cu",
"Ge",
"O"
],
"chemical_system": "Cu-Eu-Ge-O",
"density": 5.274495286171403,
"density_atomic": 0.07099909181485729,
"volume": 267.60905688126076,
"volume_molar": 8.481996890472626,
"formula_full": "Eu2 Cu1 Ge4 O12",
"formula_reduced": "Eu2Cu(GeO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -145.92810607,
"energy_per_atom": -7.680426635263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.68410607,
"band_gap": 0.1997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.885000Z",
"spacegroup": 2
},
{
"id": "mp-1247384",
"created_at": "2022-09-04T14:42:24.244333Z",
"structure_string": "Mg2 Mn1 W3 S8\n1.0\n6.054668 0.004782 3.489229\n2.022784 6.316505 3.497417\n-0.004981 0.007269 6.986025\nMg Mn W S\n2 1 3 8\ndirect\n0.857798 0.925574 0.857823 Mg\n0.105493 0.184607 0.104880 Mg\n0.523701 0.930112 0.523067 Mn\n0.465928 0.507334 0.466063 W\n0.465872 0.507695 0.060599 W\n0.060301 0.507232 0.466314 W\n0.762318 0.706254 0.762612 S\n0.278489 0.237751 0.706427 S\n0.239122 0.780653 0.239675 S\n0.706769 0.238197 0.278100 S\n0.726503 0.320812 0.726809 S\n0.268951 0.707593 0.761242 S\n0.277497 0.238864 0.277485 S\n0.761264 0.707318 0.268906 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"W",
"S"
],
"chemical_system": "Mg-Mn-S-W",
"density": 5.66694189537074,
"density_atomic": 0.052411800220833686,
"volume": 267.1154194477564,
"volume_molar": 11.490047536291646,
"formula_full": "Mg2 Mn1 W3 S8",
"formula_reduced": "Mg2MnW3S8",
"formula_anonymous": "AB2C3D8",
"energy": -98.46529175,
"energy_per_atom": -7.033235125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.44129175,
"band_gap": 0.3122999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.315000Z",
"spacegroup": 160
},
{
"id": "mp-1018691",
"created_at": "2022-09-04T14:42:24.246628Z",
"structure_string": "Eu2 H3 Br1\n1.0\n2.036030 -3.526507 0.000000\n2.036030 3.526507 0.000000\n0.000000 0.000000 7.191592\nEu H Br\n2 3 1\ndirect\n0.666667 0.333333 0.688180 Eu\n0.333333 0.666667 0.311820 Eu\n0.666667 0.333333 0.356005 H\n0.333333 0.666667 0.643995 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Eu",
"H",
"Br"
],
"chemical_system": "Br-Eu-H",
"density": 6.220342139767684,
"density_atomic": 0.058098817208932084,
"volume": 103.27232615464611,
"volume_molar": 10.365341411931809,
"formula_full": "Eu2 H3 Br1",
"formula_reduced": "Eu2H3Br",
"formula_anonymous": "AB2C3",
"energy": -39.16769863,
"energy_per_atom": -6.527949771666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.09669863,
"band_gap": 0.0910000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.999207,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.107000Z",
"spacegroup": 164
},
{
"id": "mp-16236",
"created_at": "2022-09-04T14:42:24.248721Z",
"structure_string": "K2 Ag2 Se2\n1.0\n4.566318 0.000000 0.000000\n0.000000 4.566318 0.000000\n0.000000 0.000000 7.778030\nK Ag Se\n2 2 2\ndirect\n0.000000 0.500000 0.336718 K\n0.500000 0.000000 0.663282 K\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.215390 Se\n0.000000 0.500000 0.784610 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"Ag",
"Se"
],
"chemical_system": "Ag-K-Se",
"density": 4.626412453694586,
"density_atomic": 0.036995536627523445,
"volume": 162.1817264176728,
"volume_molar": 16.278019753117267,
"formula_full": "K2 Ag2 Se2",
"formula_reduced": "KAgSe",
"formula_anonymous": "ABC",
"energy": -19.81229399,
"energy_per_atom": -3.3020489983333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.86829399,
"band_gap": 0.4821999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003376,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.278000Z",
"spacegroup": 129
},
{
"id": "mp-1192588",
"created_at": "2022-09-04T14:42:24.260269Z",
"structure_string": "P4 W4 O20\n1.0\n5.435373 0.000000 0.000000\n0.000000 6.664132 0.000000\n0.000000 0.000000 11.460789\nP W O\n4 4 20\ndirect\n0.750000 0.972231 0.155810 P\n0.250000 0.027769 0.844190 P\n0.750000 0.527769 0.655810 P\n0.250000 0.472231 0.344190 P\n0.750000 0.328042 0.938294 W\n0.250000 0.671958 0.061706 W\n0.750000 0.171958 0.438294 W\n0.250000 0.828042 0.561706 W\n0.750000 0.329065 0.588572 O\n0.250000 0.670935 0.411428 O\n0.750000 0.170935 0.088572 O\n0.250000 0.829065 0.911428 O\n0.750000 0.008707 0.287736 O\n0.250000 0.991293 0.712264 O\n0.750000 0.491293 0.787736 O\n0.250000 0.508707 0.212264 O\n0.482788 0.349110 0.373463 O\n0.982788 0.650890 0.626537 O\n0.517212 0.650890 0.626537 O\n0.017212 0.349110 0.373463 O\n0.517212 0.849110 0.126537 O\n0.017212 0.150890 0.873463 O\n0.482788 0.150890 0.873463 O\n0.982788 0.849110 0.126537 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 4.716990065968033,
"density_atomic": 0.06744823211514399,
"volume": 415.13319359060307,
"volume_molar": 8.928537592681936,
"formula_full": "P4 W4 O20",
"formula_reduced": "PWO5",
"formula_anonymous": "ABC5",
"energy": -239.90635346,
"energy_per_atom": -8.568084052142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.41435346,
"band_gap": 0.6597999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.796000Z",
"spacegroup": 62
},
{
"id": "mp-1044893",
"created_at": "2022-09-04T14:42:24.290483Z",
"structure_string": "Ba6 Y3 V6 F33\n1.0\n3.977198 -6.888709 0.000000\n3.977198 6.888709 0.000000\n0.000000 0.000000 13.808496\nBa Y V F\n6 3 6 33\ndirect\n0.558459 0.194559 0.663964 Ba\n0.195167 0.522549 0.812887 Ba\n0.636100 0.441541 0.997297 Ba\n0.477451 0.672618 0.479553 Ba\n0.327382 0.804833 0.146220 Ba\n0.805441 0.363900 0.330631 Ba\n0.132482 0.999968 0.892606 Y\n0.867485 0.867518 0.225939 Y\n0.000032 0.132515 0.559273 Y\n0.633848 0.994864 0.882002 V\n0.783631 0.739303 0.720999 V\n0.260697 0.044327 0.387665 V\n0.361016 0.366152 0.215335 V\n0.955673 0.216369 0.054332 V\n0.005136 0.638984 0.548669 V\n0.659086 0.086418 0.026627 F\n0.510069 0.704450 0.927877 F\n0.427332 0.340914 0.359961 F\n0.093375 0.429972 0.499669 F\n0.567263 0.289892 0.176652 F\n0.944764 0.649616 0.191088 F\n0.570028 0.663403 0.166336 F\n0.350384 0.295148 0.857754 F\n0.722630 0.432737 0.509985 F\n0.257795 0.342358 0.072968 F\n0.336597 0.906625 0.833003 F\n0.913582 0.572668 0.693294 F\n0.299450 0.016998 0.014605 F\n0.021860 0.498472 0.010509 F\n0.717548 0.700550 0.347939 F\n0.295550 0.805619 0.594544 F\n0.957916 0.150383 0.902449 F\n0.084563 0.742205 0.406301 F\n0.005206 0.075961 0.394859 F\n0.983002 0.282452 0.681272 F\n0.070754 0.994794 0.728192 F\n0.501528 0.523388 0.677176 F\n0.476612 0.978140 0.343843 F\n0.192466 0.042084 0.235782 F\n0.657642 0.915437 0.739635 F\n0.710108 0.277370 0.843318 F\n0.194381 0.489931 0.261210 F\n0.867630 0.717165 0.868210 F\n0.849536 0.132370 0.201543 F\n0.924039 0.929246 0.061526 F\n0.704852 0.055236 0.524421 F\n0.849617 0.807534 0.569115 F\n0.282835 0.150464 0.534877 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Y",
"V",
"F"
],
"chemical_system": "Ba-F-V-Y",
"density": 4.4403046764874645,
"density_atomic": 0.06343804806880535,
"volume": 756.6437092758414,
"volume_molar": 9.492947755057571,
"formula_full": "Ba6 Y3 V6 F33",
"formula_reduced": "Ba2YV2F11",
"formula_anonymous": "AB2C2D11",
"energy": -327.37079031,
"energy_per_atom": -6.820224798125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.92479031,
"band_gap": 2.4633,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0024577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.484000Z",
"spacegroup": 145
}
]
}