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_stable&page=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12164",
"results": [
{
"id": "mp-1215738",
"created_at": "2022-09-04T14:46:56.793805Z",
"structure_string": "Zn1 Ni4 O5\n1.0\n-3.006272 -1.735693 2.454725\n-0.000656 -5.208605 -0.001885\n1.503176 -0.866135 4.910680\nZn Ni O\n1 4 5\ndirect\n0.999999 0.000000 0.000001 Zn\n0.600471 0.599511 0.199633 Ni\n0.800452 0.799840 0.599294 Ni\n0.199547 0.200160 0.400705 Ni\n0.399529 0.400487 0.800364 Ni\n0.500002 0.999995 0.000001 O\n0.898201 0.405160 0.798397 O\n0.101796 0.594844 0.201603 O\n0.303313 0.798332 0.595041 O\n0.696690 0.201671 0.404960 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zn",
"density": 6.567961100995491,
"density_atomic": 0.10403816056955228,
"volume": 96.11857750324924,
"volume_molar": 5.7883960337553635,
"formula_full": "Zn1 Ni4 O5",
"formula_reduced": "ZnNi4O5",
"formula_anonymous": "AB4C5",
"energy": -61.95770824,
"energy_per_atom": -6.195770824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.35870824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.736000Z",
"spacegroup": 87
},
{
"id": "mp-22365",
"created_at": "2022-09-04T14:46:56.889456Z",
"structure_string": "Eu6 Ru2 O14\n1.0\n3.715287 -5.426393 0.000000\n3.715287 5.426393 0.000000\n0.000000 0.000000 7.571344\nEu Ru O\n6 2 14\ndirect\n0.475937 0.930049 0.750000 Eu\n0.524063 0.069951 0.250000 Eu\n0.930049 0.475937 0.750000 Eu\n0.069951 0.524063 0.250000 Eu\n0.000000 0.000000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.582339 0.582339 0.750000 O\n0.417661 0.417661 0.250000 O\n0.841554 0.106648 0.750000 O\n0.158446 0.893352 0.250000 O\n0.106648 0.841554 0.750000 O\n0.893352 0.158446 0.250000 O\n0.442239 0.192473 0.960519 O\n0.557761 0.807527 0.460519 O\n0.192473 0.442239 0.960519 O\n0.807527 0.557761 0.460519 O\n0.442239 0.192473 0.539481 O\n0.557761 0.807527 0.039481 O\n0.807527 0.557761 0.039481 O\n0.192473 0.442239 0.539481 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Eu",
"Ru",
"O"
],
"chemical_system": "Eu-O-Ru",
"density": 7.277315925271333,
"density_atomic": 0.07206362338451014,
"volume": 305.2857872912457,
"volume_molar": 8.356699923160457,
"formula_full": "Eu6 Ru2 O14",
"formula_reduced": "Eu3RuO7",
"formula_anonymous": "AB3C7",
"energy": -209.18603837,
"energy_per_atom": -9.508456289545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.56803837,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.879000Z",
"spacegroup": 63
},
{
"id": "mp-649521",
"created_at": "2022-09-04T14:46:56.895338Z",
"structure_string": "Si16 Ni40 P24\n1.0\n4.912999 0.000000 0.000000\n0.000000 5.942429 0.000000\n0.000000 0.000000 34.272159\nSi Ni P\n16 40 24\ndirect\n0.695911 0.417667 0.123794 Si\n0.804089 0.917667 0.876206 Si\n0.804089 0.417667 0.623794 Si\n0.219523 0.090114 0.226985 Si\n0.219523 0.590114 0.273015 Si\n0.195911 0.082333 0.123794 Si\n0.695911 0.917667 0.376206 Si\n0.280477 0.590114 0.773015 Si\n0.195911 0.582333 0.376206 Si\n0.780477 0.909886 0.773015 Si\n0.780477 0.409886 0.726985 Si\n0.304089 0.582333 0.876206 Si\n0.719523 0.409886 0.226985 Si\n0.719523 0.909886 0.273015 Si\n0.304089 0.082333 0.623794 Si\n0.280477 0.090114 0.726985 Si\n0.004665 0.199163 0.673800 Ni\n0.511550 0.300613 0.975974 Ni\n0.492021 0.705199 0.628027 Ni\n0.992021 0.794801 0.628027 Ni\n0.499815 0.718101 0.719061 Ni\n0.011550 0.199387 0.975974 Ni\n0.992021 0.294801 0.871973 Ni\n0.498722 0.788806 0.432180 Ni\n0.007979 0.705199 0.128027 Ni\n0.495335 0.699163 0.326200 Ni\n0.488450 0.199387 0.475974 Ni\n0.498722 0.288806 0.067820 Ni\n0.000185 0.718101 0.219061 Ni\n0.504665 0.300837 0.673800 Ni\n0.501278 0.211194 0.567820 Ni\n0.011550 0.699387 0.524026 Ni\n0.000185 0.218101 0.280939 Ni\n0.988450 0.300613 0.475974 Ni\n0.995335 0.300837 0.173800 Ni\n0.499815 0.218101 0.780939 Ni\n0.488450 0.699387 0.024026 Ni\n0.999815 0.281899 0.780939 Ni\n0.500185 0.281899 0.280939 Ni\n0.492021 0.205199 0.871973 Ni\n0.507979 0.794801 0.128027 Ni\n0.999815 0.781899 0.719061 Ni\n0.001278 0.788806 0.932180 Ni\n0.001278 0.288806 0.567820 Ni\n0.998722 0.711194 0.432180 Ni\n0.501278 0.711194 0.932180 Ni\n0.500185 0.781899 0.219061 Ni\n0.504665 0.800837 0.826200 Ni\n0.988450 0.800613 0.024026 Ni\n0.495335 0.199163 0.173800 Ni\n0.995335 0.800837 0.326200 Ni\n0.007979 0.205199 0.371973 Ni\n0.998722 0.211194 0.067820 Ni\n0.511550 0.800613 0.524026 Ni\n0.507979 0.294801 0.371973 Ni\n0.004665 0.699163 0.826200 Ni\n0.205365 0.072587 0.425491 P\n0.685964 0.936609 0.673352 P\n0.813291 0.434454 0.023335 P\n0.185964 0.063391 0.826648 P\n0.685964 0.436609 0.826648 P\n0.314036 0.063391 0.326648 P\n0.686709 0.934454 0.976665 P\n0.705365 0.927413 0.074509 P\n0.813291 0.934454 0.476665 P\n0.186709 0.065546 0.523335 P\n0.185964 0.563391 0.673352 P\n0.794635 0.427413 0.925491 P\n0.205365 0.572587 0.074509 P\n0.705365 0.427413 0.425491 P\n0.313291 0.065546 0.023335 P\n0.294635 0.572587 0.574509 P\n0.814036 0.436609 0.326648 P\n0.294635 0.072587 0.925491 P\n0.186709 0.565546 0.976665 P\n0.686709 0.434454 0.523335 P\n0.313291 0.565546 0.476665 P\n0.794635 0.927413 0.574509 P\n0.314036 0.563391 0.173352 P\n0.814036 0.936609 0.173352 P\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Si",
"Ni",
"P"
],
"chemical_system": "Ni-P-Si",
"density": 5.875683594544798,
"density_atomic": 0.07995356735052117,
"volume": 1000.5807451877071,
"volume_molar": 7.532047611582581,
"formula_full": "Si16 Ni40 P24",
"formula_reduced": "Si2Ni5P3",
"formula_anonymous": "A2B3C5",
"energy": -480.33757914,
"energy_per_atom": -6.00421973925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.47357914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0442928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.533000Z",
"spacegroup": 61
},
{
"id": "mp-1223549",
"created_at": "2022-09-04T14:46:56.912240Z",
"structure_string": "K1 Al1 Si1 O4\n1.0\n-0.000003 -0.000010 5.184065\n2.581429 4.471175 -0.000011\n-2.581434 4.471178 -0.000007\nK Al Si O\n1 1 1 4\ndirect\n0.519084 0.999994 0.999998 K\n0.053892 0.666668 0.666667 Al\n0.935003 0.333335 0.333333 Si\n0.056683 0.613721 0.018029 O\n0.056680 0.018031 0.368252 O\n0.056682 0.368253 0.613720 O\n0.628116 0.333337 0.333331 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.194678805924081,
"density_atomic": 0.05849452071183037,
"volume": 119.6693282518728,
"volume_molar": 10.295221991248898,
"formula_full": "K1 Al1 Si1 O4",
"formula_reduced": "KAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -49.90213753,
"energy_per_atom": -7.12887679,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.15413753,
"band_gap": 2.6927000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.515000Z",
"spacegroup": 143
},
{
"id": "mp-677349",
"created_at": "2022-09-04T14:46:56.934932Z",
"structure_string": "Li22 Mn2 As12\n1.0\n0.000000 6.005582 12.839120\n4.264549 0.000000 12.839120\n4.264549 6.005582 0.000000\nLi Mn As\n22 2 12\ndirect\n0.720424 0.447238 0.036090 Li\n0.202281 0.964960 0.546629 Li\n0.966413 0.203585 0.285661 Li\n0.285040 0.047719 0.963870 Li\n0.046415 0.283587 0.705660 Li\n0.367083 0.132917 0.367083 Li\n0.454961 0.714992 0.794427 Li\n0.132091 0.367909 0.132091 Li\n0.802762 0.529576 0.453752 Li\n0.453752 0.213910 0.802762 Li\n0.535008 0.795039 0.214379 Li\n0.214379 0.455573 0.535008 Li\n0.546629 0.286130 0.202281 Li\n0.618685 0.881315 0.618685 Li\n0.963870 0.703371 0.285040 Li\n0.705660 0.964339 0.046415 Li\n0.036090 0.796248 0.720424 Li\n0.794427 0.035621 0.454961 Li\n0.117083 0.882917 0.117083 Li\n0.882091 0.117909 0.882091 Li\n0.285661 0.544340 0.966413 Li\n0.368685 0.631315 0.368685 Li\n0.876234 0.623766 0.876234 Mn\n0.626234 0.373766 0.626234 Mn\n0.512694 0.487507 0.958276 As\n0.958276 0.041523 0.512694 As\n0.088584 0.079690 0.916035 As\n0.170310 0.161416 0.334309 As\n0.585133 0.563112 0.438292 As\n0.208477 0.291724 0.762493 As\n0.334309 0.333965 0.170310 As\n0.686888 0.664867 0.836536 As\n0.762493 0.737306 0.208477 As\n0.438292 0.413464 0.585133 As\n0.836536 0.811708 0.686888 As\n0.916035 0.915691 0.088584 As\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"Mn",
"As"
],
"chemical_system": "As-Li-Mn",
"density": 2.9330953321518427,
"density_atomic": 0.05474053493217091,
"volume": 657.6479394037282,
"volume_molar": 11.00124572670334,
"formula_full": "Li22 Mn2 As12",
"formula_reduced": "Li11MnAs6",
"formula_anonymous": "AB6C11",
"energy": -134.56055476,
"energy_per_atom": -3.7377931877777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.56055476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.298014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.015000Z",
"spacegroup": 43
},
{
"id": "mp-1181584",
"created_at": "2022-09-04T14:46:56.625798Z",
"structure_string": "H16 C4 N16 O8\n1.0\n0.000000 9.303272 12.583410\n1.679348 0.000000 12.583410\n1.679348 9.303272 0.000000\nH C N O\n16 4 16 8\ndirect\n0.090750 0.031710 0.112002 H\n0.765538 0.112002 0.031710 H\n0.137998 0.484462 0.159250 H\n0.218290 0.159250 0.484462 H\n0.799440 0.314692 0.231705 H\n0.654164 0.231705 0.314692 H\n0.018295 0.595836 0.450560 H\n0.935308 0.450560 0.595836 H\n0.699502 0.567440 0.198640 H\n0.534419 0.198640 0.567440 H\n0.051360 0.715581 0.550498 H\n0.682560 0.550498 0.715581 H\n0.907714 0.484612 0.065808 H\n0.541866 0.065808 0.484612 H\n0.184192 0.708134 0.342286 H\n0.765388 0.342286 0.708134 H\n0.024084 0.241460 0.079121 C\n0.655335 0.079121 0.241460 C\n0.170879 0.594665 0.225916 C\n0.008540 0.225916 0.594665 C\n0.959544 0.200477 0.154596 N\n0.685383 0.154596 0.200477 N\n0.095404 0.564617 0.290456 N\n0.049523 0.290456 0.564617 N\n0.872634 0.439162 0.108366 N\n0.579838 0.108366 0.439162 N\n0.141634 0.670162 0.377366 N\n0.810838 0.377366 0.670162 N\n0.251528 0.060986 0.974327 N\n0.713160 0.974327 0.060986 N\n0.275673 0.536840 0.998472 N\n0.189014 0.998472 0.536840 N\n0.301039 0.116767 0.940594 N\n0.641600 0.940594 0.116767 N\n0.309406 0.608400 0.948961 N\n0.133233 0.948961 0.608400 N\n0.154067 0.327885 0.992859 O\n0.525189 0.992859 0.327885 O\n0.257141 0.724811 0.095933 O\n0.922115 0.095933 0.724811 O\n0.501654 0.950530 0.858864 O\n0.688953 0.858864 0.950530 O\n0.391136 0.561047 0.748346 O\n0.299470 0.748346 0.561047 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.758011794866293,
"density_atomic": 0.11190459338909622,
"volume": 393.19208146363076,
"volume_molar": 5.381495591571298,
"formula_full": "H16 C4 N16 O8",
"formula_reduced": "H4C(N2O)2",
"formula_anonymous": "AB2C4D4",
"energy": -285.0451078,
"energy_per_atom": -6.478297904545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.7731078,
"band_gap": 2.9871000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.962000Z",
"spacegroup": 43
},
{
"id": "mp-2995",
"created_at": "2022-09-04T14:46:56.640236Z",
"structure_string": "La4 Fe4 S10\n1.0\n1.982720 -8.281412 0.000000\n1.982720 8.281412 0.000000\n0.000000 0.000000 11.308032\nLa Fe S\n4 4 10\ndirect\n0.376858 0.623142 0.069607 La\n0.623142 0.376858 0.569607 La\n0.378866 0.621134 0.451200 La\n0.621134 0.378866 0.951200 La\n0.085438 0.914562 0.285907 Fe\n0.914562 0.085438 0.785907 Fe\n0.695546 0.304454 0.248276 Fe\n0.304454 0.695546 0.748276 Fe\n0.541718 0.458282 0.200861 S\n0.458282 0.541718 0.700861 S\n0.009675 0.990325 0.465910 S\n0.990325 0.009675 0.965910 S\n0.845421 0.154579 0.256998 S\n0.154579 0.845421 0.756998 S\n0.198926 0.801074 0.105145 S\n0.801074 0.198926 0.605145 S\n0.800224 0.199776 0.906096 S\n0.199776 0.800224 0.406096 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Fe",
"S"
],
"chemical_system": "Fe-La-S",
"density": 4.917241240041436,
"density_atomic": 0.048471861872824484,
"volume": 371.3494655358311,
"volume_molar": 12.42399307004191,
"formula_full": "La4 Fe4 S10",
"formula_reduced": "La2Fe2S5",
"formula_anonymous": "A2B2C5",
"energy": -123.61906858,
"energy_per_atom": -6.867726032222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.58906858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9978621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.674000Z",
"spacegroup": 36
},
{
"id": "mp-1003639",
"created_at": "2022-09-04T14:46:56.642949Z",
"structure_string": "Ca12 Mn16 O32\n1.0\n6.095209 0.000000 0.000000\n0.000000 11.275716 0.000000\n0.000000 0.196352 11.725269\nCa Mn O\n12 16 32\ndirect\n0.000510 0.017506 0.237378 Ca\n0.989203 0.508945 0.238689 Ca\n0.999490 0.017506 0.737378 Ca\n0.010797 0.508945 0.738689 Ca\n0.490096 0.005534 0.237378 Ca\n0.504434 0.520947 0.238040 Ca\n0.509904 0.005534 0.737378 Ca\n0.495566 0.520947 0.738040 Ca\n0.256079 0.240902 0.517959 Ca\n0.237564 0.738431 0.016285 Ca\n0.762436 0.738431 0.516285 Ca\n0.743921 0.240902 0.017959 Ca\n0.990079 0.766833 0.268929 Mn\n0.984513 0.268951 0.292688 Mn\n0.009921 0.766833 0.768929 Mn\n0.015487 0.268951 0.792688 Mn\n0.480860 0.767789 0.294752 Mn\n0.486350 0.267592 0.268527 Mn\n0.519140 0.767789 0.794752 Mn\n0.513650 0.267592 0.768527 Mn\n0.758620 0.962348 0.002661 Mn\n0.753694 0.515140 0.975708 Mn\n0.740763 0.029489 0.471044 Mn\n0.740865 0.447795 0.513060 Mn\n0.259237 0.029489 0.971044 Mn\n0.259135 0.447795 0.013060 Mn\n0.241380 0.962348 0.502661 Mn\n0.246306 0.515140 0.475708 Mn\n0.224959 0.640917 0.309956 O\n0.255865 0.155646 0.313401 O\n0.240846 0.657442 0.817942 O\n0.279123 0.144946 0.816221 O\n0.759154 0.657442 0.317942 O\n0.720877 0.144946 0.316221 O\n0.775041 0.640917 0.809956 O\n0.744135 0.155646 0.813401 O\n0.997412 0.582023 0.060093 O\n0.976690 0.081024 0.053899 O\n0.002588 0.582023 0.560093 O\n0.023310 0.081024 0.553899 O\n0.502418 0.584578 0.053198 O\n0.536377 0.076841 0.061195 O\n0.497582 0.584578 0.553198 O\n0.463623 0.076841 0.561195 O\n0.762349 0.868980 0.196171 O\n0.730026 0.354867 0.194685 O\n0.771202 0.854835 0.691485 O\n0.736517 0.368072 0.686761 O\n0.228798 0.854835 0.191485 O\n0.263483 0.368072 0.186761 O\n0.237651 0.868980 0.696171 O\n0.269974 0.354867 0.694685 O\n0.999694 0.889985 0.415529 O\n0.020839 0.394090 0.421103 O\n0.000306 0.889985 0.915529 O\n0.979161 0.394090 0.921103 O\n0.494353 0.891462 0.422930 O\n0.467074 0.395717 0.412435 O\n0.505647 0.891462 0.922930 O\n0.532926 0.395717 0.912435 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.8572884500407056,
"density_atomic": 0.0744553148869775,
"volume": 805.8524779739292,
"volume_molar": 8.088261756923004,
"formula_full": "Ca12 Mn16 O32",
"formula_reduced": "Ca3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -473.45581564,
"energy_per_atom": -7.890930260666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.78381564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.9959045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.952000Z",
"spacegroup": 7
},
{
"id": "mp-25333",
"created_at": "2022-09-04T14:46:56.643716Z",
"structure_string": "Bi4 O8\n1.0\n-2.200503 3.247958 6.482392\n2.200503 -3.247958 6.482392\n2.200503 3.247958 -6.482392\nBi O\n4 8\ndirect\n0.661250 0.376435 0.284815 Bi\n0.908379 0.123565 0.784815 Bi\n0.091621 0.876435 0.215185 Bi\n0.338750 0.623565 0.715185 Bi\n0.650872 0.223815 0.427057 O\n0.947921 0.576720 0.371201 O\n0.205519 0.076720 0.128799 O\n0.203241 0.276185 0.927057 O\n0.349128 0.776185 0.572943 O\n0.052079 0.423280 0.628799 O\n0.794481 0.923280 0.871201 O\n0.796759 0.723815 0.072943 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 8.636961748133245,
"density_atomic": 0.06475206084670626,
"volume": 185.32228693707134,
"volume_molar": 9.300307482501275,
"formula_full": "Bi4 O8",
"formula_reduced": "BiO2",
"formula_anonymous": "AB2",
"energy": -68.11860065,
"energy_per_atom": -5.676550054166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.62260065000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.491000Z",
"spacegroup": 72
},
{
"id": "mp-1111038",
"created_at": "2022-09-04T14:46:56.645594Z",
"structure_string": "Rb2 Ga1 Au1 Cl6\n1.0\n0.000000 5.147348 5.147348\n5.147348 0.000000 5.147348\n5.147348 5.147348 0.000000\nRb Ga Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.763912 0.236088 0.236088 Cl\n0.236088 0.236088 0.763912 Cl\n0.236088 0.763912 0.763912 Cl\n0.236088 0.763912 0.236088 Cl\n0.763912 0.236088 0.763912 Cl\n0.763912 0.763912 0.236088 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Ga",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Ga-Rb",
"density": 3.9592332870072506,
"density_atomic": 0.036662275089222617,
"volume": 272.75994126561005,
"volume_molar": 16.425987599908364,
"formula_full": "Rb2 Ga1 Au1 Cl6",
"formula_reduced": "Rb2GaAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -34.97382769,
"energy_per_atom": -3.497382769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.28982769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.098000Z",
"spacegroup": 225
},
{
"id": "mp-21573",
"created_at": "2022-09-04T14:46:56.648427Z",
"structure_string": "Ni21 Sn2 B6\n1.0\n0.000000 5.288934 5.288934\n5.288934 0.000000 5.288934\n5.288934 5.288934 0.000000\nNi Sn B\n21 2 6\ndirect\n0.663815 0.000000 0.000000 Ni\n0.156163 0.614612 0.614612 Ni\n0.614612 0.614612 0.614612 Ni\n0.614612 0.614612 0.156163 Ni\n0.385388 0.843837 0.385388 Ni\n0.663815 0.336185 0.000000 Ni\n0.000000 0.336185 0.663815 Ni\n0.000000 0.000000 0.336185 Ni\n0.336185 0.000000 0.000000 Ni\n0.000000 0.000000 0.663815 Ni\n0.000000 0.336185 0.000000 Ni\n0.663815 0.000000 0.336185 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.663815 0.000000 Ni\n0.336185 0.000000 0.663815 Ni\n0.000000 0.663815 0.336185 Ni\n0.336185 0.663815 0.000000 Ni\n0.843837 0.385388 0.385388 Ni\n0.385388 0.385388 0.843837 Ni\n0.614612 0.156163 0.614612 Ni\n0.385388 0.385388 0.385388 Ni\n0.750000 0.750000 0.750000 Sn\n0.250000 0.250000 0.250000 Sn\n0.727806 0.727806 0.272194 B\n0.727806 0.272194 0.727806 B\n0.272194 0.727806 0.272194 B\n0.727806 0.272194 0.272194 B\n0.272194 0.727806 0.727806 B\n0.272194 0.272194 0.727806 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ni",
"Sn",
"B"
],
"chemical_system": "B-Ni-Sn",
"density": 8.61350404552613,
"density_atomic": 0.09800845873606023,
"volume": 295.8928277619168,
"volume_molar": 6.144511236747237,
"formula_full": "Ni21 Sn2 B6",
"formula_reduced": "Ni21(SnB3)2",
"formula_anonymous": "A2B6C21",
"energy": -177.63003232,
"energy_per_atom": -6.125173528275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.63003232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.043799,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.505000Z",
"spacegroup": 225
},
{
"id": "mp-1206346",
"created_at": "2022-09-04T14:46:56.652586Z",
"structure_string": "Mg1 Pt7\n1.0\n0.000000 3.972871 3.972871\n3.972871 0.000000 3.972871\n3.972871 3.972871 0.000000\nMg Pt\n1 7\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"Pt"
],
"chemical_system": "Mg-Pt",
"density": 18.402934421651512,
"density_atomic": 0.06378911845590035,
"volume": 125.41323965043787,
"volume_molar": 9.440702279281876,
"formula_full": "Mg1 Pt7",
"formula_reduced": "MgPt7",
"formula_anonymous": "AB7",
"energy": -46.47513668,
"energy_per_atom": -5.809392085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.47513668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0516269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.357000Z",
"spacegroup": 225
}
]
}