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_magnetic&page=10154",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10152",
"results": [
{
"id": "mp-1246554",
"created_at": "2022-09-04T14:39:10.753220Z",
"structure_string": "Fe6 Sb2 N2\n1.0\n0.000000 -5.453965 0.000000\n-2.767998 -2.726983 -3.836708\n2.767998 -2.726983 -3.836708\nFe Sb N\n6 2 2\ndirect\n0.274033 0.225967 0.725967 Fe\n0.225967 0.774033 0.274033 Fe\n0.725967 0.774033 0.274033 Fe\n0.774033 0.225967 0.725967 Fe\n0.250000 0.296279 0.203721 Fe\n0.750000 0.703721 0.796279 Fe\n0.750000 0.251798 0.248202 Sb\n0.250000 0.748202 0.751798 Sb\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Fe",
"Sb",
"N"
],
"chemical_system": "Fe-N-Sb",
"density": 8.69535016250385,
"density_atomic": 0.08632431446012856,
"volume": 115.84221736992532,
"volume_molar": 6.976181389522073,
"formula_full": "Fe6 Sb2 N2",
"formula_reduced": "Fe3SbN",
"formula_anonymous": "ABC3",
"energy": -76.14361763,
"energy_per_atom": -7.614361763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.03761763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7977491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.870000Z",
"spacegroup": 74
},
{
"id": "mp-1096750",
"created_at": "2022-09-04T14:39:06.303671Z",
"structure_string": "Zr1 In1 Ru2\n1.0\n-4.939129 5.579915 7.581532\n4.939129 -5.579915 7.581532\n4.939129 5.579915 -7.581532\nZr In Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 In\n0.000000 0.227659 0.227659 Ru\n0.000000 0.772341 0.772341 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"In",
"Ru"
],
"chemical_system": "In-Ru-Zr",
"density": 0.8109760535259312,
"density_atomic": 0.004785916036483913,
"volume": 835.7856614088647,
"volume_molar": 125.83047245484707,
"formula_full": "Zr1 In1 Ru2",
"formula_reduced": "ZrInRu2",
"formula_anonymous": "ABC2",
"energy": -19.02771277,
"energy_per_atom": -4.7569281925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.02771277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5382794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.189000Z",
"spacegroup": 71
},
{
"id": "mp-1214685",
"created_at": "2022-09-04T14:39:06.203482Z",
"structure_string": "Ba4 H8 S20 O24\n1.0\n5.408397 0.000000 0.000000\n0.000000 10.261740 0.000000\n0.000000 0.000000 22.350470\nBa H S O\n4 8 20 24\ndirect\n0.206745 0.250000 0.549381 Ba\n0.793255 0.750000 0.450619 Ba\n0.293255 0.750000 0.049381 Ba\n0.706745 0.250000 0.950619 Ba\n0.204009 0.250000 0.009502 H\n0.795991 0.750000 0.990498 H\n0.295991 0.750000 0.509502 H\n0.704009 0.250000 0.490498 H\n0.358751 0.250000 0.677717 H\n0.641249 0.750000 0.322283 H\n0.141249 0.750000 0.177717 H\n0.858751 0.250000 0.822283 H\n0.293752 0.086925 0.319027 S\n0.706248 0.913075 0.680973 S\n0.206248 0.913075 0.819027 S\n0.706248 0.586925 0.680973 S\n0.793752 0.086925 0.180973 S\n0.293752 0.413075 0.319027 S\n0.793752 0.413075 0.180973 S\n0.206248 0.586925 0.819027 S\n0.011644 0.250000 0.181375 S\n0.988356 0.750000 0.818625 S\n0.488356 0.750000 0.681375 S\n0.511644 0.250000 0.318625 S\n0.306871 0.011295 0.408518 S\n0.693129 0.988705 0.591482 S\n0.193129 0.988705 0.908518 S\n0.693129 0.511295 0.591482 S\n0.806871 0.011295 0.091482 S\n0.306871 0.488705 0.408518 S\n0.806871 0.488705 0.091482 S\n0.193129 0.511295 0.908518 S\n0.184266 0.103747 0.448755 O\n0.815734 0.896253 0.551245 O\n0.315734 0.896253 0.948755 O\n0.815734 0.603747 0.551245 O\n0.684266 0.103747 0.051245 O\n0.184266 0.396253 0.448755 O\n0.684266 0.396253 0.051245 O\n0.315734 0.603747 0.948755 O\n0.168695 0.611082 0.399468 O\n0.831305 0.388918 0.600532 O\n0.331305 0.388918 0.899468 O\n0.831305 0.111082 0.600532 O\n0.668695 0.611082 0.100532 O\n0.168695 0.888918 0.399468 O\n0.668695 0.888918 0.100532 O\n0.331305 0.111082 0.899468 O\n0.068803 0.988375 0.076753 O\n0.931197 0.011625 0.923247 O\n0.431197 0.011625 0.576753 O\n0.931197 0.488375 0.923247 O\n0.568803 0.988375 0.423247 O\n0.068803 0.511625 0.076753 O\n0.568803 0.511625 0.423247 O\n0.431197 0.488375 0.576753 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"H",
"S",
"O"
],
"chemical_system": "Ba-H-O-S",
"density": 2.1186523696415915,
"density_atomic": 0.04514522239474776,
"volume": 1240.4413364129334,
"volume_molar": 13.339486307859282,
"formula_full": "Ba4 H8 S20 O24",
"formula_reduced": "BaH2S5O6",
"formula_anonymous": "AB2C5D6",
"energy": -299.0109541,
"energy_per_atom": -5.339481323214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.0909541,
"band_gap": 2.6815,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.222000Z",
"spacegroup": 62
},
{
"id": "mp-1238696",
"created_at": "2022-09-04T14:39:06.230296Z",
"structure_string": "Fe4 H40 S8 N16 O32\n1.0\n-4.866635 -6.648714 2.140065\n9.763631 -4.890919 4.939267\n-0.788010 5.591850 7.467745\nFe H S N O\n4 40 8 16 32\ndirect\n0.499794 0.749973 0.249855 Fe\n0.999904 0.500096 0.499725 Fe\n0.999798 0.000130 0.999867 Fe\n0.500118 0.250004 0.749781 Fe\n0.870802 0.355235 0.272642 H\n0.370587 0.605785 0.022714 H\n0.371136 0.104835 0.522750 H\n0.870826 0.855220 0.772694 H\n0.629362 0.894692 0.477422 H\n0.128854 0.144797 0.227129 H\n0.129495 0.644208 0.727375 H\n0.629094 0.394355 0.977208 H\n0.144059 0.123038 0.626993 H\n0.643866 0.372812 0.377040 H\n0.643779 0.872748 0.876984 H\n0.143749 0.622572 0.127043 H\n0.355913 0.126890 0.123137 H\n0.856239 0.377142 0.873247 H\n0.856221 0.877249 0.372911 H\n0.356296 0.627473 0.622979 H\n0.678872 0.242106 0.330392 H\n0.179054 0.491947 0.080334 H\n0.178671 0.992256 0.580271 H\n0.678947 0.742045 0.830455 H\n0.821106 0.007935 0.419537 H\n0.321267 0.257708 0.169709 H\n0.321010 0.758080 0.669712 H\n0.821124 0.507830 0.919848 H\n0.959613 0.284813 0.418461 H\n0.459643 0.534804 0.167951 H\n0.459498 0.034539 0.668849 H\n0.959646 0.784851 0.918567 H\n0.540415 0.965130 0.331692 H\n0.040541 0.215506 0.081367 H\n0.040372 0.715205 0.582183 H\n0.540479 0.465244 0.831703 H\n0.729497 0.282768 0.509874 H\n0.229541 0.532573 0.259861 H\n0.229280 0.032829 0.759792 H\n0.729450 0.782790 0.009893 H\n0.770412 0.967234 0.240079 H\n0.270810 0.217046 0.990219 H\n0.270433 0.717445 0.490196 H\n0.770813 0.467218 0.740360 H\n0.812448 0.105085 0.676096 S\n0.312384 0.354976 0.426210 S\n0.312386 0.855221 0.926414 S\n0.812340 0.605156 0.176377 S\n0.687441 0.145018 0.073711 S\n0.187634 0.394806 0.823594 S\n0.187602 0.895113 0.323566 S\n0.687613 0.644818 0.573812 S\n0.881903 0.348245 0.383943 N\n0.381855 0.598291 0.133991 N\n0.382019 0.098036 0.634066 N\n0.881896 0.848245 0.884010 N\n0.618154 0.901702 0.366113 N\n0.117932 0.151908 0.115850 N\n0.118174 0.651724 0.616107 N\n0.618097 0.401726 0.865952 N\n0.723884 0.309364 0.401554 N\n0.223916 0.559201 0.151547 N\n0.223825 0.059448 0.651505 N\n0.723875 0.809350 0.901570 N\n0.776112 0.940646 0.348407 N\n0.276166 0.190474 0.098502 N\n0.276101 0.690833 0.598502 N\n0.776222 0.440586 0.848651 N\n0.724257 0.211559 0.677823 O\n0.224264 0.461451 0.428057 O\n0.224153 0.961705 0.927941 O\n0.724035 0.711592 0.178028 O\n0.775609 0.038538 0.071919 O\n0.275865 0.288330 0.821900 O\n0.275661 0.788615 0.321671 O\n0.775920 0.538381 0.572213 O\n0.943538 0.100124 0.811400 O\n0.443587 0.350003 0.561485 O\n0.443167 0.850355 0.061934 O\n0.943228 0.600348 0.311805 O\n0.556409 0.150075 0.938386 O\n0.056841 0.399800 0.688078 O\n0.056609 0.900225 0.188194 O\n0.556698 0.649655 0.438341 O\n0.700164 0.006399 0.666821 O\n0.200057 0.256323 0.417039 O\n0.200083 0.756535 0.916973 O\n0.700065 0.506454 0.166951 O\n0.799785 0.243694 0.083063 O\n0.299953 0.493491 0.833240 O\n0.300060 0.993734 0.333041 O\n0.799912 0.743512 0.583177 O\n0.889036 0.111303 0.546387 O\n0.388898 0.361152 0.296455 O\n0.389317 0.861366 0.796883 O\n0.889142 0.611351 0.046783 O\n0.610825 0.138753 0.203397 O\n0.110731 0.388532 0.953138 O\n0.110887 0.888881 0.453174 O\n0.610880 0.638639 0.703454 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Fe",
"H",
"S",
"N",
"O"
],
"chemical_system": "Fe-H-N-O-S",
"density": 2.2397749601538637,
"density_atomic": 0.10736432350083616,
"volume": 931.4080947869168,
"volume_molar": 5.609070651810235,
"formula_full": "Fe4 H40 S8 N16 O32",
"formula_reduced": "FeH10S2(NO2)4",
"formula_anonymous": "AB2C4D8E10",
"energy": -602.13768577,
"energy_per_atom": -6.0213768577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.35368577,
"band_gap": 4.4719,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.070000Z",
"spacegroup": 2
},
{
"id": "mp-778169",
"created_at": "2022-09-04T14:39:13.365644Z",
"structure_string": "Li2 Cu4 S6 O24\n1.0\n7.444846 -4.299748 0.000000\n7.444846 4.299748 0.000000\n4.961539 0.000000 7.021160\nLi Cu S O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.354767 0.354767 0.354767 Cu\n0.145233 0.145233 0.145233 Cu\n0.645233 0.645233 0.645233 Cu\n0.854767 0.854767 0.854767 Cu\n0.750000 0.045899 0.454101 S\n0.954101 0.545899 0.250000 S\n0.545899 0.250000 0.954101 S\n0.454101 0.750000 0.045899 S\n0.045899 0.454101 0.750000 S\n0.250000 0.954101 0.545899 S\n0.910865 0.057916 0.268383 O\n0.731617 0.089135 0.942084 O\n0.893081 0.485833 0.694583 O\n0.014167 0.606919 0.805417 O\n0.589135 0.231617 0.442084 O\n0.768383 0.557916 0.410865 O\n0.942084 0.731617 0.089135 O\n0.194583 0.985833 0.393081 O\n0.514167 0.305417 0.106919 O\n0.305417 0.106919 0.514167 O\n0.393081 0.194583 0.985833 O\n0.557916 0.410865 0.768383 O\n0.442084 0.589135 0.231617 O\n0.694583 0.893081 0.485833 O\n0.606919 0.805417 0.014167 O\n0.805417 0.014167 0.606919 O\n0.485833 0.694583 0.893081 O\n0.057916 0.268383 0.910865 O\n0.231617 0.442084 0.589135 O\n0.410865 0.768383 0.557916 O\n0.106919 0.514167 0.305417 O\n0.985833 0.393081 0.194583 O\n0.268383 0.910865 0.057916 O\n0.089135 0.942084 0.731617 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-O-S",
"density": 3.1194722745348136,
"density_atomic": 0.0800875325260727,
"volume": 449.5081676824056,
"volume_molar": 7.519448495980915,
"formula_full": "Li2 Cu4 S6 O24",
"formula_reduced": "LiCu2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -222.21458967,
"energy_per_atom": -6.172627490833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.72658967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9412929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.780000Z",
"spacegroup": 167
},
{
"id": "mp-15120",
"created_at": "2022-09-04T14:39:06.260866Z",
"structure_string": "Rb2 Fe4 Se6\n1.0\n4.842460 -6.070477 0.000000\n4.842460 6.070477 0.000000\n0.000000 0.000000 5.453814\nRb Fe Se\n2 4 6\ndirect\n0.665681 0.334319 0.250000 Rb\n0.334319 0.665681 0.750000 Rb\n0.869135 0.869135 0.000000 Fe\n0.130865 0.130865 0.500000 Fe\n0.130865 0.130865 0.000000 Fe\n0.869135 0.869135 0.500000 Fe\n0.843589 0.618860 0.750000 Se\n0.156411 0.381140 0.250000 Se\n0.870408 0.129592 0.750000 Se\n0.129592 0.870408 0.250000 Se\n0.381140 0.156411 0.750000 Se\n0.618860 0.843589 0.250000 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"Se"
],
"chemical_system": "Fe-Rb-Se",
"density": 4.495597991849958,
"density_atomic": 0.03742502231370125,
"volume": 320.64109139106154,
"volume_molar": 16.09121488164164,
"formula_full": "Rb2 Fe4 Se6",
"formula_reduced": "RbFe2Se3",
"formula_anonymous": "AB2C3",
"energy": -65.72341589999999,
"energy_per_atom": -5.476951324999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.8914159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.1149745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.151000Z",
"spacegroup": 63
},
{
"id": "mp-22792",
"created_at": "2022-09-04T14:39:10.762057Z",
"structure_string": "Mn1 Te1 Pd1\n1.0\n0.000000 3.170838 3.170838\n3.170838 0.000000 3.170838\n3.170838 3.170838 0.000000\nMn Te Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Te\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mn",
"Te",
"Pd"
],
"chemical_system": "Mn-Pd-Te",
"density": 7.525437088302956,
"density_atomic": 0.04705102580751435,
"volume": 63.76056522705783,
"volume_molar": 12.799169957816789,
"formula_full": "Mn1 Te1 Pd1",
"formula_reduced": "MnTePd",
"formula_anonymous": "ABC",
"energy": -18.11446276,
"energy_per_atom": -6.0381542533333326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.11446276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8395046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.411000Z",
"spacegroup": 216
},
{
"id": "mp-1062643",
"created_at": "2022-09-04T14:39:06.271034Z",
"structure_string": "Co1 O2\n1.0\n0.000000 2.366963 9.059589\n1.388587 0.000000 9.059589\n1.388587 2.366963 0.000000\nCo O\n1 2\ndirect\n0.987885 0.012115 0.987885 Co\n0.744370 0.379855 0.620145 O\n0.620145 0.255630 0.744370 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 2.5354950158813003,
"density_atomic": 0.05037536420659958,
"volume": 59.552919313821576,
"volume_molar": 11.954535425891873,
"formula_full": "Co1 O2",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -18.68462858,
"energy_per_atom": -6.228209526666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.67262858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6573725,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.504000Z",
"spacegroup": 42
},
{
"id": "mp-1095164",
"created_at": "2022-09-04T14:39:06.403648Z",
"structure_string": "Gd2 B4 Ru4\n1.0\n0.000000 4.502488 4.923070\n3.309609 0.000000 4.923070\n3.309609 4.502488 0.000000\nGd B Ru\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 Gd\n0.313695 0.686305 0.313695 B\n0.686305 0.313695 0.686305 B\n0.563695 0.936305 0.563695 B\n0.936305 0.563695 0.936305 B\n0.637984 0.637984 0.362016 Ru\n0.362016 0.362016 0.637984 Ru\n0.612016 0.612016 0.887984 Ru\n0.887984 0.887984 0.612016 Ru\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Gd",
"B",
"Ru"
],
"chemical_system": "B-Gd-Ru",
"density": 8.624272842201691,
"density_atomic": 0.06815610141718899,
"volume": 146.72200715808543,
"volume_molar": 8.835805796957182,
"formula_full": "Gd2 B4 Ru4",
"formula_reduced": "Gd(BRu)2",
"formula_anonymous": "AB2C2",
"energy": -97.34211385,
"energy_per_atom": -9.734211385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.34211385,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9699168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.853000Z",
"spacegroup": 70
},
{
"id": "mp-1215017",
"created_at": "2022-09-04T14:39:10.766924Z",
"structure_string": "Be52 W4\n1.0\n-6.816963 -6.816963 0.000000\n-6.816963 0.000000 -6.816963\n0.000000 -6.816963 -6.816963\nBe W\n52 4\ndirect\n0.497463 0.497463 0.266233 Be\n0.738841 0.266233 0.497463 Be\n0.266233 0.738841 0.497463 Be\n0.497463 0.266233 0.497463 Be\n0.011159 0.252537 0.483767 Be\n0.252537 0.252537 0.483767 Be\n0.497463 0.497463 0.738841 Be\n0.266233 0.497463 0.738841 Be\n0.252537 0.483767 0.252537 Be\n0.011159 0.483767 0.252537 Be\n0.738841 0.497463 0.266233 Be\n0.252537 0.011159 0.252537 Be\n0.483767 0.011159 0.252537 Be\n0.497463 0.738841 0.497463 Be\n0.483767 0.252537 0.011159 Be\n0.252537 0.252537 0.011159 Be\n0.266233 0.497463 0.497463 Be\n0.497463 0.266233 0.738841 Be\n0.738841 0.497463 0.497463 Be\n0.497463 0.738841 0.266233 Be\n0.252537 0.483767 0.011159 Be\n0.483767 0.252537 0.252537 Be\n0.252537 0.011159 0.483767 Be\n0.011159 0.252537 0.252537 Be\n0.500000 0.500000 0.500000 Be\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 Be\n0.146013 0.750520 0.750520 Be\n0.352946 0.750520 0.750520 Be\n0.750520 0.352946 0.146013 Be\n0.750520 0.750520 0.146013 Be\n0.397054 0.999480 0.999480 Be\n0.603987 0.999480 0.999480 Be\n0.750520 0.146013 0.352946 Be\n0.750520 0.750520 0.352946 Be\n0.352946 0.146013 0.750520 Be\n0.999480 0.397054 0.603987 Be\n0.146013 0.352946 0.750520 Be\n0.999480 0.603987 0.397054 Be\n0.750520 0.146013 0.750520 Be\n0.397054 0.999480 0.603987 Be\n0.999480 0.999480 0.603987 Be\n0.146013 0.750520 0.352946 Be\n0.999480 0.603987 0.999480 Be\n0.397054 0.603987 0.999480 Be\n0.352946 0.750520 0.146013 Be\n0.999480 0.397054 0.999480 Be\n0.603987 0.397054 0.999480 Be\n0.750520 0.352946 0.750520 Be\n0.603987 0.999480 0.397054 Be\n0.999480 0.999480 0.397054 Be\n0.875000 0.875000 0.875000 W\n0.375000 0.875000 0.875000 W\n0.875000 0.375000 0.875000 W\n0.875000 0.875000 0.375000 W\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Be",
"W"
],
"chemical_system": "Be-W",
"density": 3.155516247625958,
"density_atomic": 0.08838635432437057,
"volume": 633.5819644114368,
"volume_molar": 6.813428165505327,
"formula_full": "Be52 W4",
"formula_reduced": "Be13W",
"formula_anonymous": "AB13",
"energy": -197.74239833,
"energy_per_atom": -3.5311142558928568,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.74239833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8740444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.716000Z",
"spacegroup": 227
},
{
"id": "mp-1096064",
"created_at": "2022-09-04T14:39:13.368656Z",
"structure_string": "Zr1 Zn1 Pd2\n1.0\n-4.924554 5.617689 7.945197\n4.924554 -5.617689 7.945197\n4.924554 5.617689 -7.945197\nZr Zn Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zn\n0.000000 0.261111 0.261111 Pd\n0.000000 0.738889 0.738889 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Pd"
],
"chemical_system": "Pd-Zn-Zr",
"density": 0.6978186084864356,
"density_atomic": 0.0045495740004870625,
"volume": 879.2031956336511,
"volume_molar": 132.36713501869164,
"formula_full": "Zr1 Zn1 Pd2",
"formula_reduced": "ZrZnPd2",
"formula_anonymous": "ABC2",
"energy": -13.37639022,
"energy_per_atom": -3.344097555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.37639022,
"band_gap": 0.3182,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8525489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.885000Z",
"spacegroup": 71
},
{
"id": "mp-1219769",
"created_at": "2022-09-04T14:39:06.221098Z",
"structure_string": "Rb2 W3 O12\n1.0\n6.154639 -3.701711 0.000000\n6.154639 3.701711 0.000000\n3.928243 0.000000 6.012582\nRb W O\n2 3 12\ndirect\n0.373555 0.373555 0.373555 Rb\n0.626445 0.626445 0.626445 Rb\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.938874 0.315735 0.315735 O\n0.317478 0.933687 0.933687 O\n0.315735 0.315735 0.938874 O\n0.933687 0.933687 0.317478 O\n0.933687 0.317478 0.933687 O\n0.315735 0.938874 0.315735 O\n0.061126 0.684265 0.684265 O\n0.682522 0.066313 0.066313 O\n0.684265 0.684265 0.061126 O\n0.066313 0.066313 0.682522 O\n0.066313 0.682522 0.066313 O\n0.684265 0.061126 0.684265 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Rb",
"W",
"O"
],
"chemical_system": "O-Rb-W",
"density": 5.542582928964802,
"density_atomic": 0.062051576439247594,
"volume": 273.96564238209277,
"volume_molar": 9.705056834286967,
"formula_full": "Rb2 W3 O12",
"formula_reduced": "Rb2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -128.55181935,
"energy_per_atom": -7.561871726470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.99381935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9764146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.839000Z",
"spacegroup": 166
}
]
}