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=83",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=81",
"results": [
{
"id": "mp-976031",
"created_at": "2022-09-04T14:39:38.736186Z",
"structure_string": "Na1 Ac1\n1.0\n1.941800 -3.363296 0.000000\n1.941800 3.363296 0.000000\n0.000000 0.000000 6.517857\nNa Ac\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.333333 0.666667 0.500000 Ac\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Na",
"Ac"
],
"chemical_system": "Ac-Na",
"density": 4.876036209864473,
"density_atomic": 0.023492302506123094,
"volume": 85.13426895804338,
"volume_molar": 25.63452755825179,
"formula_full": "Na1 Ac1",
"formula_reduced": "NaAc",
"formula_anonymous": "AB",
"energy": -5.09159294,
"energy_per_atom": -2.54579647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.09159294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.179000Z",
"spacegroup": 187
},
{
"id": "mp-28306",
"created_at": "2022-09-04T14:39:38.746980Z",
"structure_string": "Mn1 Br2\n1.0\n1.948981 -3.375735 0.000000\n1.948981 3.375735 0.000000\n0.000000 0.000000 7.083515\nMn Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.212041 Br\n0.666667 0.333333 0.787959 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mn",
"Br"
],
"chemical_system": "Br-Mn",
"density": 3.8257757157706376,
"density_atomic": 0.032185961633690315,
"volume": 93.20833828558914,
"volume_molar": 18.710457772050496,
"formula_full": "Mn1 Br2",
"formula_reduced": "MnBr2",
"formula_anonymous": "AB2",
"energy": -15.94300752,
"energy_per_atom": -5.31433584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.87500752,
"band_gap": 1.5962,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9996504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.456000Z",
"spacegroup": 164
},
{
"id": "mp-1103651",
"created_at": "2022-09-04T14:39:38.955311Z",
"structure_string": "Nd4 Sb4 Se4\n1.0\n4.229420 0.000000 0.000000\n0.000000 4.243880 0.000000\n0.000000 0.000000 18.362522\nNd Sb Se\n4 4 4\ndirect\n0.750000 0.232329 0.852326 Nd\n0.750000 0.267671 0.352326 Nd\n0.250000 0.767671 0.147674 Nd\n0.250000 0.732329 0.647674 Nd\n0.250000 0.239760 0.501068 Sb\n0.250000 0.260240 0.001068 Sb\n0.750000 0.760240 0.498932 Sb\n0.750000 0.739760 0.998932 Sb\n0.750000 0.233650 0.686347 Se\n0.750000 0.266350 0.186347 Se\n0.250000 0.766350 0.313653 Se\n0.250000 0.733650 0.813653 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nd",
"Sb",
"Se"
],
"chemical_system": "Nd-Sb-Se",
"density": 6.951909452258104,
"density_atomic": 0.03640868613360943,
"volume": 329.59167919335084,
"volume_molar": 16.540395711892682,
"formula_full": "Nd4 Sb4 Se4",
"formula_reduced": "NdSbSe",
"formula_anonymous": "ABC",
"energy": -68.94076209,
"energy_per_atom": -5.7450635075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.28476209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.566000Z",
"spacegroup": 62
},
{
"id": "mp-1040304",
"created_at": "2022-09-04T14:39:38.729316Z",
"structure_string": "Hf1 Mg30 Ti1 O32\n1.0\n8.610802 0.000000 0.000000\n0.000000 8.610802 0.000000\n0.000000 0.000000 8.613041\nHf Mg Ti O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Hf\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.243457 0.243457 0.000000 Mg\n0.243457 0.756543 0.000000 Mg\n0.756543 0.243457 0.000000 Mg\n0.756543 0.756543 0.000000 Mg\n0.248598 0.248598 0.500000 Mg\n0.248598 0.751402 0.500000 Mg\n0.751402 0.248598 0.500000 Mg\n0.751402 0.751402 0.500000 Mg\n0.000000 0.248807 0.250962 Mg\n0.000000 0.751193 0.250962 Mg\n0.500000 0.244196 0.255590 Mg\n0.500000 0.755804 0.255590 Mg\n0.000000 0.248807 0.749038 Mg\n0.000000 0.751193 0.749038 Mg\n0.500000 0.244196 0.744410 Mg\n0.500000 0.755804 0.744410 Mg\n0.248807 0.000000 0.250962 Mg\n0.244196 0.500000 0.255590 Mg\n0.751193 0.000000 0.250962 Mg\n0.755804 0.500000 0.255590 Mg\n0.248807 0.000000 0.749038 Mg\n0.244196 0.500000 0.744410 Mg\n0.751193 0.000000 0.749038 Mg\n0.755804 0.500000 0.744410 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.259755 O\n0.000000 0.500000 0.250814 O\n0.500000 0.000000 0.250814 O\n0.500000 0.500000 0.249808 O\n0.000000 0.000000 0.740245 O\n0.000000 0.500000 0.749186 O\n0.500000 0.000000 0.749186 O\n0.500000 0.500000 0.750192 O\n0.250907 0.250907 0.249271 O\n0.250907 0.749093 0.249271 O\n0.749093 0.250907 0.249271 O\n0.749093 0.749093 0.249271 O\n0.250907 0.250907 0.750729 O\n0.250907 0.749093 0.750729 O\n0.749093 0.250907 0.750729 O\n0.749093 0.749093 0.750729 O\n0.000000 0.261359 0.000000 O\n0.000000 0.738641 0.000000 O\n0.500000 0.252589 0.000000 O\n0.500000 0.747411 0.000000 O\n0.000000 0.251770 0.500000 O\n0.000000 0.748230 0.500000 O\n0.500000 0.250886 0.500000 O\n0.500000 0.749114 0.500000 O\n0.261359 0.000000 0.000000 O\n0.252589 0.500000 0.000000 O\n0.738641 0.000000 0.000000 O\n0.747411 0.500000 0.000000 O\n0.251770 0.000000 0.500000 O\n0.250886 0.500000 0.500000 O\n0.748230 0.000000 0.500000 O\n0.749114 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Ti",
"O"
],
"chemical_system": "Hf-Mg-O-Ti",
"density": 3.815749678382538,
"density_atomic": 0.10021581285169574,
"volume": 638.6217721419905,
"volume_molar": 6.009172194124552,
"formula_full": "Hf1 Mg30 Ti1 O32",
"formula_reduced": "HfMg30TiO32",
"formula_anonymous": "ABC30D32",
"energy": -413.55918322,
"energy_per_atom": -6.4618622378125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.57518322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1347104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.806000Z",
"spacegroup": 123
},
{
"id": "mp-1205014",
"created_at": "2022-09-04T14:39:38.734210Z",
"structure_string": "Pu8 I4 O40\n1.0\n11.103192 0.000000 0.000000\n0.000000 6.880343 0.000000\n0.000000 6.847984 11.386196\nPu I O\n8 4 40\ndirect\n0.705100 0.907740 0.682287 Pu\n0.794900 0.907740 0.182287 Pu\n0.294900 0.092260 0.317713 Pu\n0.205100 0.092260 0.817713 Pu\n0.754320 0.547680 0.539022 Pu\n0.745680 0.547680 0.039022 Pu\n0.245680 0.452320 0.460978 Pu\n0.254320 0.452320 0.960978 Pu\n0.797516 0.225887 0.366214 I\n0.702484 0.225887 0.866214 I\n0.202484 0.774113 0.633786 I\n0.297516 0.774113 0.133786 I\n0.767444 0.525225 0.235717 O\n0.732556 0.525225 0.735717 O\n0.232556 0.474775 0.764283 O\n0.267444 0.474775 0.264283 O\n0.554276 0.882113 0.646423 O\n0.945724 0.882113 0.146423 O\n0.445724 0.117887 0.353577 O\n0.054276 0.117887 0.853577 O\n0.778810 0.856496 0.532028 O\n0.721190 0.856496 0.032028 O\n0.221190 0.143504 0.467972 O\n0.278810 0.143504 0.967972 O\n0.896096 0.422900 0.596830 O\n0.603904 0.422900 0.096830 O\n0.103904 0.577100 0.403170 O\n0.396096 0.577100 0.903170 O\n0.670792 0.194390 0.687763 O\n0.829208 0.194390 0.187763 O\n0.329208 0.805610 0.312237 O\n0.170792 0.805610 0.812237 O\n0.857868 0.927019 0.713122 O\n0.642132 0.927019 0.213122 O\n0.142132 0.072981 0.286878 O\n0.357868 0.072981 0.786878 O\n0.953070 0.247556 0.386850 O\n0.546930 0.247556 0.886850 O\n0.046930 0.752444 0.613150 O\n0.453070 0.752444 0.113150 O\n0.727929 0.276585 0.481837 O\n0.772071 0.276585 0.981837 O\n0.272071 0.723415 0.518163 O\n0.227929 0.723415 0.018163 O\n0.605117 0.639279 0.491721 O\n0.894883 0.639279 0.991721 O\n0.394883 0.360721 0.508279 O\n0.105117 0.360721 0.008279 O\n0.822264 0.727786 0.370426 O\n0.677736 0.727786 0.870426 O\n0.177736 0.272214 0.629574 O\n0.322264 0.272214 0.129574 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Pu",
"I",
"O"
],
"chemical_system": "I-O-Pu",
"density": 5.917214293417146,
"density_atomic": 0.0597814919064989,
"volume": 869.8344310531841,
"volume_molar": 10.073587272493825,
"formula_full": "Pu8 I4 O40",
"formula_reduced": "Pu2IO10",
"formula_anonymous": "AB2C10",
"energy": -424.01966156,
"energy_per_atom": -8.15422426076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.53966156,
"band_gap": 0.0923,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9694967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.056000Z",
"spacegroup": 14
},
{
"id": "mp-20588",
"created_at": "2022-09-04T14:39:38.736874Z",
"structure_string": "Zr2 Cu2 Si2 P2\n1.0\n3.593484 0.000000 0.000000\n0.000000 3.593484 0.000000\n0.000000 0.000000 9.526377\nZr Cu Si P\n2 2 2 2\ndirect\n0.000000 0.500000 0.771383 Zr\n0.500000 0.000000 0.228617 Zr\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.328187 P\n0.500000 0.000000 0.671813 P\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"Si",
"P"
],
"chemical_system": "Cu-P-Si-Zr",
"density": 5.772806954950758,
"density_atomic": 0.0650325512043985,
"volume": 123.01531851112303,
"volume_molar": 9.260194546377706,
"formula_full": "Zr2 Cu2 Si2 P2",
"formula_reduced": "ZrCuSiP",
"formula_anonymous": "ABCD",
"energy": -52.55925925,
"energy_per_atom": -6.56990740625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.70125925,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.108000Z",
"spacegroup": 129
},
{
"id": "mp-1222306",
"created_at": "2022-09-04T14:39:38.744800Z",
"structure_string": "Li1 Ga1 O2\n1.0\n3.002469 0.000000 0.000000\n0.000000 3.002469 0.000000\n0.000000 0.000000 3.861162\nLi Ga O\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ga",
"O"
],
"chemical_system": "Ga-Li-O",
"density": 5.183879545658386,
"density_atomic": 0.1149171650928485,
"volume": 34.80768079136097,
"volume_molar": 5.240418831368099,
"formula_full": "Li1 Ga1 O2",
"formula_reduced": "LiGaO2",
"formula_anonymous": "ABC2",
"energy": -23.41658711,
"energy_per_atom": -5.8541467775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.04258711,
"band_gap": 0.7685999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.230000Z",
"spacegroup": 123
},
{
"id": "mp-542129",
"created_at": "2022-09-04T14:39:38.837816Z",
"structure_string": "Cs4 Al4 B4 P8 H4 O36\n1.0\n8.816717 0.000000 0.000000\n0.000000 9.361546 0.000000\n0.000000 2.413618 9.287646\nCs Al B P H O\n4 4 4 8 4 36\ndirect\n0.617742 0.304588 0.556539 Cs\n0.117742 0.695412 0.943461 Cs\n0.382258 0.695412 0.443461 Cs\n0.882258 0.304588 0.056539 Cs\n0.153504 0.302897 0.427673 Al\n0.653504 0.697103 0.072327 Al\n0.846496 0.697103 0.572327 Al\n0.346496 0.302897 0.927673 Al\n0.966815 0.156318 0.701319 B\n0.466815 0.843682 0.798681 B\n0.033185 0.843682 0.298681 B\n0.533185 0.156318 0.201319 B\n0.073895 0.428457 0.700584 P\n0.573895 0.571543 0.799416 P\n0.926105 0.571543 0.299416 P\n0.426105 0.428457 0.200584 P\n0.772251 0.910973 0.782640 P\n0.272251 0.089027 0.717360 P\n0.227749 0.089027 0.217360 P\n0.727749 0.910973 0.282640 P\n0.945044 0.105769 0.502301 H\n0.445044 0.894231 0.997699 H\n0.054956 0.894231 0.497699 H\n0.554956 0.105769 0.002301 H\n0.951144 0.299274 0.736353 O\n0.451144 0.700726 0.763647 O\n0.048856 0.700726 0.263647 O\n0.548856 0.299274 0.236353 O\n0.101771 0.070915 0.767896 O\n0.601771 0.929085 0.732104 O\n0.898229 0.929085 0.232104 O\n0.398229 0.070915 0.267896 O\n0.181360 0.405023 0.830351 O\n0.681360 0.594977 0.669649 O\n0.818640 0.594977 0.169649 O\n0.318640 0.405023 0.330351 O\n0.827578 0.075147 0.755861 O\n0.327578 0.924853 0.744139 O\n0.172422 0.924853 0.244139 O\n0.672422 0.075147 0.255861 O\n0.782086 0.836974 0.943109 O\n0.282086 0.163026 0.556891 O\n0.217914 0.163026 0.056891 O\n0.717914 0.836974 0.443109 O\n0.866458 0.834661 0.688526 O\n0.366458 0.165339 0.811474 O\n0.133542 0.165339 0.311474 O\n0.633542 0.834661 0.188526 O\n0.989964 0.573759 0.690565 O\n0.489964 0.426241 0.809435 O\n0.010036 0.426241 0.309435 O\n0.510036 0.573759 0.190565 O\n0.155742 0.421674 0.561372 O\n0.655742 0.578326 0.938628 O\n0.844258 0.578326 0.438628 O\n0.344258 0.421674 0.061372 O\n0.974680 0.188910 0.539940 O\n0.474680 0.811090 0.960060 O\n0.025320 0.811090 0.460060 O\n0.525320 0.188910 0.039940 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Cs",
"Al",
"B",
"P",
"H",
"O"
],
"chemical_system": "Al-B-Cs-H-O-P",
"density": 3.272172647802672,
"density_atomic": 0.07826924055913306,
"volume": 766.5846707004843,
"volume_molar": 7.6941346523609395,
"formula_full": "Cs4 Al4 B4 P8 H4 O36",
"formula_reduced": "CsAlBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -446.16007202,
"energy_per_atom": -7.436001200333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -421.42807202,
"band_gap": 5.2653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000806,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.529000Z",
"spacegroup": 14
},
{
"id": "mp-1208323",
"created_at": "2022-09-04T14:39:38.990074Z",
"structure_string": "Ti10 Cu2 Bi6\n1.0\n4.194949 -7.265865 0.000000\n4.194949 7.265865 0.000000\n0.000000 0.000000 5.595592\nTi Cu Bi\n10 2 6\ndirect\n0.267050 0.000000 0.750000 Ti\n0.732950 0.000000 0.250000 Ti\n0.000000 0.267050 0.750000 Ti\n0.000000 0.732950 0.250000 Ti\n0.732950 0.732950 0.750000 Ti\n0.267050 0.267050 0.250000 Ti\n0.333333 0.666667 0.500000 Ti\n0.666667 0.333333 0.500000 Ti\n0.666667 0.333333 0.000000 Ti\n0.333333 0.666667 0.000000 Ti\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.619112 0.000000 0.750000 Bi\n0.380888 0.000000 0.250000 Bi\n0.000000 0.619112 0.750000 Bi\n0.000000 0.380888 0.250000 Bi\n0.380888 0.380888 0.750000 Bi\n0.619112 0.619112 0.250000 Bi\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Cu",
"Bi"
],
"chemical_system": "Bi-Cu-Ti",
"density": 9.052925745504735,
"density_atomic": 0.052769436816294486,
"volume": 341.10653980756234,
"volume_molar": 11.412175538209354,
"formula_full": "Ti10 Cu2 Bi6",
"formula_reduced": "Ti5CuBi3",
"formula_anonymous": "AB3C5",
"energy": -113.46583567,
"energy_per_atom": -6.3036575372222226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.46583567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.704000Z",
"spacegroup": 193
},
{
"id": "mp-27144",
"created_at": "2022-09-04T14:39:38.995039Z",
"structure_string": "Tl8 P8 O24\n1.0\n7.793823 0.000000 0.000000\n0.000000 7.793823 0.000000\n0.000000 0.000000 11.379518\nTl P O\n8 8 24\ndirect\n0.500000 0.500000 0.333329 Tl\n0.500000 0.500000 0.666671 Tl\n0.000000 0.000000 0.166671 Tl\n0.000000 0.000000 0.833329 Tl\n0.000000 0.500000 0.279668 Tl\n0.500000 0.000000 0.720332 Tl\n0.500000 0.000000 0.220332 Tl\n0.000000 0.500000 0.779668 Tl\n0.783182 0.846898 0.467980 P\n0.216818 0.153102 0.467980 P\n0.653102 0.716818 0.967980 P\n0.153102 0.783182 0.532020 P\n0.846898 0.216818 0.532020 P\n0.716818 0.346898 0.032020 P\n0.283182 0.653102 0.032020 P\n0.346898 0.283182 0.967980 P\n0.625202 0.806312 0.537980 O\n0.374798 0.193688 0.537980 O\n0.693688 0.874798 0.037980 O\n0.193688 0.625202 0.462020 O\n0.806312 0.374798 0.462020 O\n0.874798 0.306312 0.962020 O\n0.125202 0.693688 0.962020 O\n0.306312 0.125202 0.037980 O\n0.802923 0.772476 0.346504 O\n0.197077 0.227524 0.346504 O\n0.727524 0.697077 0.846504 O\n0.227524 0.802923 0.653496 O\n0.772476 0.197077 0.653496 O\n0.697077 0.272476 0.153496 O\n0.302923 0.727524 0.153496 O\n0.272476 0.302923 0.846504 O\n0.302929 0.446204 0.051791 O\n0.446204 0.697071 0.948209 O\n0.553796 0.302929 0.948209 O\n0.802929 0.053796 0.448209 O\n0.197071 0.946204 0.448209 O\n0.697071 0.553796 0.051791 O\n0.053796 0.197071 0.551791 O\n0.946204 0.802929 0.551791 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tl",
"P",
"O"
],
"chemical_system": "O-P-Tl",
"density": 5.445596044619262,
"density_atomic": 0.057867543525853764,
"volume": 691.2337652993514,
"volume_molar": 10.406767581743747,
"formula_full": "Tl8 P8 O24",
"formula_reduced": "TlPO3",
"formula_anonymous": "ABC3",
"energy": -271.3557775,
"energy_per_atom": -6.7838944375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.8677775,
"band_gap": 3.4595,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027239,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.830000Z",
"spacegroup": 114
},
{
"id": "mp-1201518",
"created_at": "2022-09-04T14:39:38.735803Z",
"structure_string": "K6 Fe10 F30\n1.0\n4.022621 0.000000 0.000000\n0.000000 12.976544 0.000000\n0.000000 0.000000 13.027741\nK Fe F\n6 10 30\ndirect\n0.972381 0.500000 0.500000 K\n0.972381 0.000000 0.000000 K\n0.971760 0.176273 0.323345 K\n0.971760 0.823727 0.676655 K\n0.971760 0.676273 0.176655 K\n0.971760 0.323727 0.823345 K\n0.443396 0.000000 0.500000 Fe\n0.443396 0.500000 0.000000 Fe\n0.461675 0.712822 0.424086 Fe\n0.461675 0.287178 0.575914 Fe\n0.461675 0.212822 0.075914 Fe\n0.461675 0.787178 0.924086 Fe\n0.461300 0.576465 0.713697 Fe\n0.461300 0.423535 0.286303 Fe\n0.461300 0.076465 0.786303 Fe\n0.461300 0.923535 0.213697 Fe\n0.946331 0.000000 0.500000 F\n0.946331 0.500000 0.000000 F\n0.961994 0.711016 0.425673 F\n0.961994 0.288984 0.574327 F\n0.961994 0.211016 0.074327 F\n0.961994 0.788984 0.925673 F\n0.461763 0.274120 0.218102 F\n0.461763 0.725880 0.781898 F\n0.461763 0.774120 0.281898 F\n0.461763 0.225880 0.718102 F\n0.961194 0.574716 0.708415 F\n0.961194 0.425284 0.291585 F\n0.961194 0.074716 0.791585 F\n0.961194 0.925284 0.208415 F\n0.448570 0.508700 0.147702 F\n0.448570 0.491300 0.852298 F\n0.448570 0.008700 0.352298 F\n0.448570 0.991300 0.647702 F\n0.450708 0.849172 0.504684 F\n0.450708 0.150828 0.495316 F\n0.450708 0.349172 0.995316 F\n0.450708 0.650828 0.004684 F\n0.467033 0.572203 0.358489 F\n0.467033 0.427797 0.641511 F\n0.467033 0.072203 0.141511 F\n0.467033 0.927797 0.858489 F\n0.468448 0.646026 0.564229 F\n0.468448 0.353974 0.435771 F\n0.468448 0.146026 0.935771 F\n0.468448 0.853974 0.064229 F\n",
"nsites": 46,
"nelements": 3,
"elements": [
"K",
"Fe",
"F"
],
"chemical_system": "F-Fe-K",
"density": 3.3281668845752908,
"density_atomic": 0.06764264100188254,
"volume": 680.0444116118971,
"volume_molar": 8.902876456039614,
"formula_full": "K6 Fe10 F30",
"formula_reduced": "K3Fe5F15",
"formula_anonymous": "A3B5C15",
"energy": -275.08937531,
"energy_per_atom": -5.980203811086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.66937531,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.9995401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.132000Z",
"spacegroup": 32
},
{
"id": "mp-672188",
"created_at": "2022-09-04T14:39:35.523190Z",
"structure_string": "Y20 Pb16\n1.0\n9.062314 0.000000 0.000000\n0.000000 9.182454 0.000000\n0.000000 0.000000 17.513009\nY Pb\n20 16\ndirect\n0.790223 0.002031 0.250000 Y\n0.473268 0.819195 0.400034 Y\n0.026732 0.319195 0.900034 Y\n0.026732 0.319195 0.599966 Y\n0.879556 0.838943 0.882919 Y\n0.473268 0.819195 0.099966 Y\n0.709777 0.502031 0.750000 Y\n0.379556 0.661057 0.882919 Y\n0.620444 0.338943 0.117081 Y\n0.290223 0.497969 0.250000 Y\n0.620444 0.338943 0.382919 Y\n0.209777 0.997969 0.750000 Y\n0.526732 0.180805 0.599966 Y\n0.379556 0.661057 0.617081 Y\n0.526732 0.180805 0.900034 Y\n0.973268 0.680805 0.400034 Y\n0.973268 0.680805 0.099966 Y\n0.120444 0.161057 0.117081 Y\n0.879556 0.838943 0.617081 Y\n0.120444 0.161057 0.382919 Y\n0.831456 0.140323 0.750000 Pb\n0.717834 0.530371 0.543566 Pb\n0.923360 0.381166 0.250000 Pb\n0.217834 0.969629 0.956434 Pb\n0.282166 0.469629 0.043566 Pb\n0.576640 0.881166 0.750000 Pb\n0.331456 0.359677 0.750000 Pb\n0.076640 0.618834 0.750000 Pb\n0.782166 0.030371 0.456434 Pb\n0.282166 0.469629 0.456434 Pb\n0.168544 0.859677 0.250000 Pb\n0.217834 0.969629 0.543566 Pb\n0.782166 0.030371 0.043566 Pb\n0.668544 0.640323 0.250000 Pb\n0.717834 0.530371 0.956434 Pb\n0.423360 0.118834 0.250000 Pb\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Y",
"Pb"
],
"chemical_system": "Pb-Y",
"density": 5.803515732065253,
"density_atomic": 0.024702668055496493,
"volume": 1457.3324597619642,
"volume_molar": 24.378503352232176,
"formula_full": "Y20 Pb16",
"formula_reduced": "Y5Pb4",
"formula_anonymous": "A4B5",
"energy": -195.00699616,
"energy_per_atom": -5.416861004444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.00699616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1289361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.446000Z",
"spacegroup": 62
}
]
}