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=volume_molar&page=11559",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=11557",
"results": [
{
"id": "mp-22996",
"created_at": "2022-09-04T14:47:32.254746Z",
"structure_string": "Sb4 Se4 I4\n1.0\n4.187346 0.000000 0.000000\n0.000000 9.163713 0.000000\n0.000000 0.000000 11.100488\nSb Se I\n4 4 4\ndirect\n0.750000 0.599874 0.370689 Sb\n0.750000 0.099874 0.129311 Sb\n0.250000 0.400126 0.629311 Sb\n0.250000 0.900126 0.870689 Sb\n0.750000 0.834706 0.035392 Se\n0.250000 0.165294 0.964608 Se\n0.250000 0.665294 0.535392 Se\n0.750000 0.334706 0.464608 Se\n0.750000 0.029810 0.686711 I\n0.250000 0.970190 0.313289 I\n0.750000 0.529810 0.813289 I\n0.250000 0.470190 0.186711 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"Se",
"I"
],
"chemical_system": "I-Sb-Se",
"density": 5.10896610551264,
"density_atomic": 0.02817272443303626,
"volume": 425.9438957890919,
"volume_molar": 21.37578413587236,
"formula_full": "Sb4 Se4 I4",
"formula_reduced": "SbSeI",
"formula_anonymous": "ABC",
"energy": -43.81826988,
"energy_per_atom": -3.65152249,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.41426988,
"band_gap": 1.3811000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.098000Z",
"spacegroup": 62
},
{
"id": "mp-1208711",
"created_at": "2022-09-04T14:47:29.426544Z",
"structure_string": "Sm4 Br8\n1.0\n3.970520 0.000000 0.000000\n0.000000 7.071918 0.000000\n0.000000 0.000000 15.169980\nSm Br\n4 8\ndirect\n0.250000 0.788900 0.001142 Sm\n0.750000 0.211100 0.998858 Sm\n0.750000 0.711100 0.501142 Sm\n0.250000 0.288900 0.498858 Sm\n0.250000 0.592058 0.636413 Br\n0.750000 0.407942 0.363587 Br\n0.750000 0.907942 0.136413 Br\n0.250000 0.092058 0.863587 Br\n0.250000 0.423773 0.106892 Br\n0.750000 0.576227 0.893108 Br\n0.750000 0.076227 0.606892 Br\n0.250000 0.923773 0.393108 Br\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sm",
"Br"
],
"chemical_system": "Br-Sm",
"density": 4.836558732459226,
"density_atomic": 0.028171607797331234,
"volume": 425.96077889231407,
"volume_molar": 21.376631406072935,
"formula_full": "Sm4 Br8",
"formula_reduced": "SmBr2",
"formula_anonymous": "AB2",
"energy": -56.22282639999999,
"energy_per_atom": -4.685235533333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.9508264,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8402486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.535000Z",
"spacegroup": 62
},
{
"id": "mp-1042075",
"created_at": "2022-09-04T14:39:10.783423Z",
"structure_string": "Sb2 S4\n1.0\n-3.030715 3.030715 5.797597\n3.030715 -3.030715 5.797597\n3.030715 3.030715 -5.797597\nSb S\n2 4\ndirect\n0.750000 0.250000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.875000 0.899029 0.524029 S\n0.100971 0.625000 0.975971 S\n0.375000 0.350971 0.475971 S\n0.649029 0.125000 0.024029 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sb",
"S"
],
"chemical_system": "S-Sb",
"density": 2.898257101992902,
"density_atomic": 0.0281678071433147,
"volume": 213.00912667687126,
"volume_molar": 21.379515733546498,
"formula_full": "Sb2 S4",
"formula_reduced": "SbS2",
"formula_anonymous": "AB2",
"energy": -26.00811806,
"energy_per_atom": -4.334686343333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.99611806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.097000Z",
"spacegroup": 122
},
{
"id": "mp-1223953",
"created_at": "2022-09-04T14:40:26.741008Z",
"structure_string": "K10 Ba2 Nb2 As8\n1.0\n9.145592 5.213364 0.000000\n-9.145592 5.213364 0.000000\n0.000000 0.176606 8.190536\nK Ba Nb As\n10 2 2 8\ndirect\n0.465990 0.525226 0.609024 K\n0.059062 0.526055 0.609816 K\n0.525226 0.465990 0.109024 K\n0.526055 0.059062 0.109816 K\n0.864903 0.145859 0.786861 K\n0.287739 0.152353 0.801401 K\n0.853535 0.713259 0.778966 K\n0.145859 0.864903 0.286861 K\n0.713259 0.853535 0.278966 K\n0.152353 0.287739 0.301401 K\n0.466352 0.936044 0.605699 Ba\n0.936044 0.466352 0.105699 Ba\n0.668470 0.334932 0.501694 Nb\n0.334932 0.668470 0.001694 Nb\n0.675105 0.332443 0.809506 As\n0.332443 0.675105 0.309506 As\n0.200920 0.796460 0.898800 As\n0.595176 0.802848 0.890524 As\n0.194552 0.402717 0.914909 As\n0.796460 0.200920 0.398800 As\n0.402717 0.194552 0.414909 As\n0.802848 0.595176 0.390524 As\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Ba",
"Nb",
"As"
],
"chemical_system": "As-Ba-K-Nb",
"density": 3.0845456846226162,
"density_atomic": 0.02816764185119097,
"volume": 781.0380477082716,
"volume_molar": 21.379641191885483,
"formula_full": "K10 Ba2 Nb2 As8",
"formula_reduced": "K5BaNbAs4",
"formula_anonymous": "ABC4D5",
"energy": -86.14607225,
"energy_per_atom": -3.915730556818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.14607225,
"band_gap": 1.1094,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.394000Z",
"spacegroup": 9
},
{
"id": "mp-1097014",
"created_at": "2022-09-04T14:46:00.024500Z",
"structure_string": "K4 Sn4 Br12\n1.0\n4.519329 0.000000 0.000000\n0.000000 9.651165 0.000000\n0.000000 0.000000 16.280493\nK Sn Br\n4 4 12\ndirect\n0.750000 0.580811 0.172540 K\n0.250000 0.419189 0.827460 K\n0.750000 0.080811 0.327460 K\n0.250000 0.919189 0.672540 K\n0.250000 0.663708 0.438187 Sn\n0.750000 0.336292 0.561813 Sn\n0.250000 0.163708 0.061813 Sn\n0.750000 0.836292 0.938187 Sn\n0.750000 0.840779 0.503130 Br\n0.250000 0.159221 0.496870 Br\n0.750000 0.340779 0.996870 Br\n0.250000 0.659221 0.003130 Br\n0.250000 0.524944 0.618750 Br\n0.750000 0.475056 0.381250 Br\n0.250000 0.024944 0.881250 Br\n0.750000 0.975056 0.118750 Br\n0.250000 0.798984 0.286455 Br\n0.750000 0.201016 0.713545 Br\n0.250000 0.298984 0.213545 Br\n0.750000 0.701016 0.786455 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Sn",
"Br"
],
"chemical_system": "Br-K-Sn",
"density": 3.7183233117821475,
"density_atomic": 0.0281649344479763,
"volume": 710.1028421330849,
"volume_molar": 21.381696347007484,
"formula_full": "K4 Sn4 Br12",
"formula_reduced": "KSnBr3",
"formula_anonymous": "ABC3",
"energy": -70.18733309,
"energy_per_atom": -3.5093666545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.77933309,
"band_gap": 2.2679,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.482000Z",
"spacegroup": 62
},
{
"id": "mp-867368",
"created_at": "2022-09-04T14:45:30.844642Z",
"structure_string": "Eu6 Sn2\n1.0\n3.728230 -6.457484 0.000000\n3.728230 6.457484 0.000000\n0.000000 0.000000 5.899308\nEu Sn\n6 2\ndirect\n0.174973 0.349946 0.250000 Eu\n0.650054 0.825027 0.250000 Eu\n0.174973 0.825027 0.250000 Eu\n0.825027 0.650054 0.750000 Eu\n0.349946 0.174973 0.750000 Eu\n0.825027 0.174973 0.750000 Eu\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Eu",
"Sn"
],
"chemical_system": "Eu-Sn",
"density": 6.718141148388193,
"density_atomic": 0.02816390590713087,
"volume": 284.05150998514256,
"volume_molar": 21.382477202763425,
"formula_full": "Eu6 Sn2",
"formula_reduced": "Eu3Sn",
"formula_anonymous": "AB3",
"energy": -73.1961415,
"energy_per_atom": -9.1495176875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.1961415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.8551851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.850000Z",
"spacegroup": 194
},
{
"id": "mp-17538",
"created_at": "2022-09-04T14:47:28.565857Z",
"structure_string": "K12 Sb4 Se12\n1.0\n9.980640 0.000000 0.000000\n0.000000 9.980640 0.000000\n0.000000 0.000000 9.980640\nK Sb Se\n12 4 12\ndirect\n0.817376 0.182624 0.682624 K\n0.187859 0.312141 0.687859 K\n0.312141 0.687859 0.187859 K\n0.687859 0.187859 0.312141 K\n0.812141 0.812141 0.812141 K\n0.421655 0.078345 0.921655 K\n0.078345 0.921655 0.421655 K\n0.921655 0.421655 0.078345 K\n0.578345 0.578345 0.578345 K\n0.682624 0.817376 0.182624 K\n0.182624 0.682624 0.817376 K\n0.317376 0.317376 0.317376 K\n0.027709 0.027709 0.027709 Sb\n0.472291 0.972291 0.527709 Sb\n0.527709 0.472291 0.972291 Sb\n0.972291 0.527709 0.472291 Sb\n0.220840 0.602392 0.497375 Se\n0.779160 0.102392 0.002625 Se\n0.997375 0.279160 0.397608 Se\n0.720840 0.897608 0.502625 Se\n0.102392 0.002625 0.779160 Se\n0.502625 0.720840 0.897608 Se\n0.002625 0.779160 0.102392 Se\n0.397608 0.997375 0.279160 Se\n0.497375 0.220840 0.602392 Se\n0.897608 0.502625 0.720840 Se\n0.602392 0.497375 0.220840 Se\n0.279160 0.397608 0.997375 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Sb",
"Se"
],
"chemical_system": "K-Sb-Se",
"density": 3.1796657470877925,
"density_atomic": 0.028163255717812172,
"volume": 994.203237031686,
"volume_molar": 21.382970848044494,
"formula_full": "K12 Sb4 Se12",
"formula_reduced": "K3SbSe3",
"formula_anonymous": "AB3C3",
"energy": -104.36528172,
"energy_per_atom": -3.72733149,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.70128172,
"band_gap": 2.2931000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.094000Z",
"spacegroup": 198
},
{
"id": "mp-686026",
"created_at": "2022-09-04T14:46:10.451301Z",
"structure_string": "Nb24 I35 Br9\n1.0\n11.514184 0.000000 0.000000\n-0.106426 13.638575 0.000000\n-0.023148 -0.142305 15.376369\nNb I Br\n24 35 9\ndirect\n0.923276 0.620687 0.551429 Nb\n0.921763 0.118749 0.947123 Nb\n0.892467 0.525006 0.396339 Nb\n0.897912 0.019108 0.105836 Nb\n0.869291 0.914221 0.946748 Nb\n0.872425 0.415177 0.550571 Nb\n0.630087 0.415271 0.947606 Nb\n0.632441 0.907254 0.548721 Nb\n0.600495 0.521920 0.105957 Nb\n0.603771 0.017256 0.397829 Nb\n0.578670 0.123116 0.549201 Nb\n0.578078 0.619303 0.946495 Nb\n0.430355 0.380104 0.051306 Nb\n0.424671 0.872834 0.452992 Nb\n0.395776 0.975906 0.604761 Nb\n0.405279 0.479079 0.891270 Nb\n0.373490 0.082381 0.453031 Nb\n0.375895 0.583117 0.049456 Nb\n0.126809 0.584869 0.450754 Nb\n0.123083 0.083161 0.049442 Nb\n0.094145 0.979864 0.890550 Nb\n0.098052 0.482696 0.608269 Nb\n0.068375 0.879512 0.049802 Nb\n0.073729 0.381155 0.450927 Nb\n0.965661 0.727133 0.390020 I\n0.959973 0.225746 0.110020 I\n0.903232 0.518598 0.718110 I\n0.899399 0.016381 0.780992 I\n0.852221 0.316518 0.383064 I\n0.846611 0.812842 0.112784 I\n0.806505 0.051113 0.503616 I\n0.806396 0.554530 0.999076 I\n0.693167 0.051666 0.999976 I\n0.692726 0.550339 0.506094 I\n0.652049 0.316118 0.114455 I\n0.645467 0.809771 0.384204 I\n0.600067 0.515823 0.781241 I\n0.595063 0.014828 0.710758 I\n0.538640 0.222480 0.388772 I\n0.538567 0.728010 0.108256 I\n0.464557 0.272163 0.888414 I\n0.463913 0.770229 0.612766 I\n0.403912 0.484013 0.216257 I\n0.405751 0.976156 0.288485 I\n0.355172 0.685178 0.884507 I\n0.356419 0.184728 0.616381 I\n0.321042 0.200261 0.123729 I\n0.302441 0.447849 0.501226 I\n0.297655 0.943784 0.996710 I\n0.195791 0.942537 0.498200 I\n0.201289 0.441649 0.998300 I\n0.177940 0.700765 0.122733 I\n0.179891 0.202786 0.377187 I\n0.145483 0.186536 0.884669 I\n0.146216 0.689243 0.615992 I\n0.093583 0.981350 0.215103 I\n0.088099 0.481357 0.285116 I\n0.034948 0.772694 0.886515 I\n0.037847 0.275520 0.612572 I\n0.811313 0.290002 0.884298 Br\n0.812293 0.790499 0.614027 Br\n0.747424 0.054172 0.250815 Br\n0.747747 0.562846 0.250758 Br\n0.689144 0.790815 0.881356 Br\n0.689062 0.292111 0.613817 Br\n0.310590 0.703731 0.385086 Br\n0.249225 0.945117 0.748303 Br\n0.253776 0.445965 0.749026 Br\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Nb",
"I",
"Br"
],
"chemical_system": "Br-I-Nb",
"density": 5.0824093637578835,
"density_atomic": 0.028161316820575415,
"volume": 2414.6598127228685,
"volume_molar": 21.38444305842993,
"formula_full": "Nb24 I35 Br9",
"formula_reduced": "Nb24I35Br9",
"formula_anonymous": "A9B24C35",
"energy": -349.11077607,
"energy_per_atom": -5.133982001029412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.30477607,
"band_gap": 0.1755,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0374765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.330000Z",
"spacegroup": 1
},
{
"id": "mp-680345",
"created_at": "2022-09-04T14:43:35.890540Z",
"structure_string": "Tl64 Br96\n1.0\n7.866730 13.744583 0.000000\n-7.866730 13.744583 0.000000\n0.000000 9.052129 26.274287\nTl Br\n64 96\ndirect\n0.638538 0.111725 0.590878 Tl\n0.213995 0.192784 0.914895 Tl\n0.793276 0.348542 0.091977 Tl\n0.951661 0.452536 0.697561 Tl\n0.361462 0.888275 0.409122 Tl\n0.810455 0.239953 0.592080 Tl\n0.386122 0.464154 0.220000 Tl\n0.639782 0.710827 0.909838 Tl\n0.418940 0.339783 0.916365 Tl\n0.151154 0.155067 0.092281 Tl\n0.913114 0.923211 0.225378 Tl\n0.086886 0.076789 0.774622 Tl\n0.339783 0.418940 0.416365 Tl\n0.786005 0.807216 0.085105 Tl\n0.192784 0.213995 0.414895 Tl\n0.452536 0.951661 0.197561 Tl\n0.581060 0.660217 0.083635 Tl\n0.299481 0.887308 0.911856 Tl\n0.700519 0.112692 0.088144 Tl\n0.500000 0.500000 0.500000 Tl\n0.239953 0.810455 0.092080 Tl\n0.807216 0.786005 0.585105 Tl\n0.739368 0.740961 0.748520 Tl\n0.065918 0.565813 0.809924 Tl\n0.189545 0.760047 0.407920 Tl\n0.848846 0.844933 0.907719 Tl\n0.000000 0.000000 0.000000 Tl\n0.740961 0.739368 0.248520 Tl\n0.888275 0.361462 0.909122 Tl\n0.500000 0.000000 0.000000 Tl\n0.224010 0.775990 0.250000 Tl\n0.613878 0.535846 0.780000 Tl\n0.934082 0.434187 0.190076 Tl\n0.289173 0.360218 0.590162 Tl\n0.923211 0.913114 0.725378 Tl\n0.048339 0.547464 0.302439 Tl\n0.076789 0.086886 0.274622 Tl\n0.259039 0.260632 0.751480 Tl\n0.155067 0.151154 0.592281 Tl\n0.660217 0.581060 0.583635 Tl\n0.760047 0.189545 0.907920 Tl\n0.000000 0.500000 0.000000 Tl\n0.547464 0.048339 0.802439 Tl\n0.111725 0.638538 0.090878 Tl\n0.264539 0.735461 0.750000 Tl\n0.775990 0.224010 0.750000 Tl\n0.000000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.565813 0.065918 0.309924 Tl\n0.735461 0.264539 0.250000 Tl\n0.206724 0.651458 0.908023 Tl\n0.500000 0.500000 0.000000 Tl\n0.651458 0.206724 0.408023 Tl\n0.112692 0.700519 0.588144 Tl\n0.844933 0.848846 0.407719 Tl\n0.360218 0.289173 0.090162 Tl\n0.887308 0.299481 0.411856 Tl\n0.260632 0.259039 0.251480 Tl\n0.500000 0.000000 0.500000 Tl\n0.348542 0.793276 0.591977 Tl\n0.464154 0.386122 0.720000 Tl\n0.434187 0.934082 0.690076 Tl\n0.535846 0.613878 0.280000 Tl\n0.710827 0.639782 0.409838 Tl\n0.669310 0.808426 0.999199 Br\n0.713427 0.181982 0.185120 Br\n0.708269 0.431885 0.500379 Br\n0.558836 0.803526 0.313221 Br\n0.353649 0.275824 0.820771 Br\n0.031768 0.556081 0.579241 Br\n0.308020 0.512607 0.015139 Br\n0.543126 0.326485 0.305010 Br\n0.166624 0.451822 0.922236 Br\n0.291731 0.568115 0.499621 Br\n0.682608 0.993483 0.498303 Br\n0.487393 0.691980 0.484861 Br\n0.666137 0.923006 0.683654 Br\n0.307277 0.066412 0.799460 Br\n0.022385 0.159011 0.514105 Br\n0.235507 0.167960 0.184572 Br\n0.080453 0.037796 0.399758 Br\n0.832040 0.764493 0.315428 Br\n0.764493 0.832040 0.815428 Br\n0.855814 0.047835 0.818739 Br\n0.968232 0.443919 0.420759 Br\n0.692723 0.933588 0.200540 Br\n0.167960 0.235507 0.684572 Br\n0.673515 0.456874 0.194990 Br\n0.081912 0.603419 0.422819 Br\n0.111156 0.411376 0.078452 Br\n0.209814 0.453351 0.702443 Br\n0.888844 0.588624 0.921548 Br\n0.221701 0.937630 0.681675 Br\n0.333863 0.076994 0.316346 Br\n0.076994 0.333863 0.816346 Br\n0.181982 0.713427 0.685120 Br\n0.047835 0.855814 0.318739 Br\n0.803526 0.558836 0.813221 Br\n0.143897 0.694340 0.209247 Br\n0.451822 0.166624 0.422236 Br\n0.396581 0.918088 0.077181 Br\n0.993483 0.682608 0.998303 Br\n0.037796 0.080453 0.899758 Br\n0.840989 0.977615 0.985895 Br\n0.453830 0.505202 0.600404 Br\n0.693143 0.401717 0.682117 Br\n0.933588 0.692723 0.700540 Br\n0.790186 0.546649 0.297557 Br\n0.159011 0.022385 0.014105 Br\n0.806860 0.147594 0.485788 Br\n0.808426 0.669310 0.499199 Br\n0.691980 0.487393 0.984861 Br\n0.598283 0.306857 0.817883 Br\n0.456874 0.673515 0.694990 Br\n0.147594 0.806860 0.985788 Br\n0.977615 0.840989 0.485895 Br\n0.856103 0.305660 0.790753 Br\n0.778299 0.062370 0.318325 Br\n0.694340 0.143897 0.709247 Br\n0.401717 0.693143 0.182117 Br\n0.646351 0.724176 0.179229 Br\n0.305660 0.856103 0.290753 Br\n0.919547 0.962204 0.600242 Br\n0.196474 0.441164 0.186779 Br\n0.556081 0.031768 0.079241 Br\n0.548178 0.833376 0.577764 Br\n0.603419 0.081912 0.922819 Br\n0.286573 0.818018 0.814880 Br\n0.923006 0.666137 0.183654 Br\n0.411376 0.111156 0.578452 Br\n0.724176 0.646351 0.679229 Br\n0.918088 0.396581 0.577181 Br\n0.431885 0.708269 0.000379 Br\n0.006517 0.317392 0.001697 Br\n0.443919 0.968232 0.920759 Br\n0.441164 0.196474 0.686779 Br\n0.306857 0.598283 0.317883 Br\n0.833376 0.548178 0.077764 Br\n0.275824 0.353649 0.320771 Br\n0.505202 0.453830 0.100404 Br\n0.191574 0.330690 0.500801 Br\n0.453351 0.209814 0.202443 Br\n0.066412 0.307277 0.299460 Br\n0.193140 0.852406 0.514212 Br\n0.330690 0.191574 0.000801 Br\n0.317392 0.006517 0.501697 Br\n0.546649 0.790186 0.797557 Br\n0.937630 0.221701 0.181675 Br\n0.062370 0.778299 0.818325 Br\n0.962204 0.919547 0.100242 Br\n0.852406 0.193140 0.014212 Br\n0.588624 0.888844 0.421548 Br\n0.952165 0.144186 0.681261 Br\n0.326485 0.543126 0.805010 Br\n0.568115 0.291731 0.999621 Br\n0.494798 0.546170 0.899596 Br\n0.512607 0.308020 0.515139 Br\n0.144186 0.952165 0.181261 Br\n0.546170 0.494798 0.399596 Br\n0.818018 0.286573 0.314880 Br\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Tl",
"Br"
],
"chemical_system": "Br-Tl",
"density": 6.0646812018361,
"density_atomic": 0.028160037875270147,
"volume": 5681.810539768852,
"volume_molar": 21.385414276337254,
"formula_full": "Tl64 Br96",
"formula_reduced": "Tl2Br3",
"formula_anonymous": "A2B3",
"energy": -477.11844329,
"energy_per_atom": -2.9819902705625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.85444329,
"band_gap": 1.2594,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.001000Z",
"spacegroup": 15
},
{
"id": "mp-555531",
"created_at": "2022-09-04T14:39:46.321806Z",
"structure_string": "K20 Tl12 O4\n1.0\n4.242393 -16.795644 0.000000\n4.242393 16.795644 0.000000\n0.000000 0.000000 8.971904\nK Tl O\n20 12 4\ndirect\n0.509170 0.044575 0.750000 K\n0.680154 0.319846 0.467430 K\n0.449853 0.550147 0.532398 K\n0.044575 0.509170 0.250000 K\n0.378615 0.124694 0.750000 K\n0.210016 0.196394 0.750000 K\n0.449853 0.550147 0.967602 K\n0.789984 0.803606 0.250000 K\n0.550147 0.449853 0.467602 K\n0.319846 0.680154 0.532570 K\n0.490830 0.955425 0.250000 K\n0.955425 0.490830 0.750000 K\n0.319846 0.680154 0.967430 K\n0.875306 0.621385 0.750000 K\n0.550147 0.449853 0.032398 K\n0.124694 0.378615 0.250000 K\n0.621385 0.875306 0.250000 K\n0.680154 0.319846 0.032570 K\n0.803606 0.789984 0.750000 K\n0.196394 0.210016 0.250000 K\n0.815347 0.184653 0.945021 Tl\n0.075954 0.924046 0.037103 Tl\n0.086451 0.338211 0.750000 Tl\n0.913549 0.661789 0.250000 Tl\n0.661789 0.913549 0.750000 Tl\n0.924046 0.075954 0.962897 Tl\n0.075954 0.924046 0.462897 Tl\n0.184653 0.815347 0.445021 Tl\n0.338211 0.086451 0.250000 Tl\n0.184653 0.815347 0.054979 Tl\n0.815347 0.184653 0.554979 Tl\n0.924046 0.075954 0.537103 Tl\n0.512161 0.487839 0.750000 O\n0.487839 0.512161 0.250000 O\n0.675397 0.324603 0.750000 O\n0.324603 0.675397 0.250000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Tl",
"O"
],
"chemical_system": "K-O-Tl",
"density": 4.2840224206993005,
"density_atomic": 0.0281566076294387,
"volume": 1278.563116472908,
"volume_molar": 21.38801960540035,
"formula_full": "K20 Tl12 O4",
"formula_reduced": "K5Tl3O",
"formula_anonymous": "AB3C5",
"energy": -88.24756384,
"energy_per_atom": -2.4513212177777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.49956384,
"band_gap": 0.1349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.895000Z",
"spacegroup": 63
},
{
"id": "mp-1196434",
"created_at": "2022-09-04T14:39:25.996344Z",
"structure_string": "K60 Fe24 Te60\n1.0\n17.229111 0.000000 0.000000\n0.000000 17.229111 0.000000\n-0.000000 0.000000 17.229111\nK Fe Te\n60 24 60\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.126461 0.873539 0.373539 K\n0.873539 0.373539 0.126461 K\n0.373539 0.126461 0.873539 K\n0.626461 0.626461 0.626461 K\n0.873539 0.126461 0.626461 K\n0.126461 0.626461 0.873539 K\n0.626461 0.873539 0.126461 K\n0.373539 0.373539 0.373539 K\n0.130868 0.604350 0.112451 K\n0.869132 0.104350 0.387549 K\n0.369132 0.395650 0.612451 K\n0.630868 0.895650 0.887549 K\n0.112451 0.130868 0.604350 K\n0.387549 0.869132 0.104350 K\n0.612451 0.369132 0.395650 K\n0.887549 0.630868 0.895650 K\n0.604350 0.112451 0.130868 K\n0.104350 0.387549 0.869132 K\n0.395650 0.612451 0.369132 K\n0.895650 0.887549 0.630868 K\n0.869132 0.395650 0.887549 K\n0.130868 0.895650 0.612451 K\n0.630868 0.604350 0.387549 K\n0.369132 0.104350 0.112451 K\n0.887549 0.869132 0.395650 K\n0.612451 0.130868 0.895650 K\n0.387549 0.630868 0.604350 K\n0.112451 0.369132 0.104350 K\n0.395650 0.887549 0.869132 K\n0.895650 0.612451 0.130868 K\n0.604350 0.387549 0.630868 K\n0.104350 0.112451 0.369132 K\n0.153351 0.614390 0.350153 K\n0.846649 0.114390 0.149847 K\n0.346649 0.385610 0.850153 K\n0.653351 0.885610 0.649847 K\n0.350153 0.153351 0.614390 K\n0.149847 0.846649 0.114390 K\n0.850153 0.346649 0.385610 K\n0.649847 0.653351 0.885610 K\n0.614390 0.350153 0.153351 K\n0.114390 0.149847 0.846649 K\n0.385610 0.850153 0.346649 K\n0.885610 0.649847 0.653351 K\n0.846649 0.385610 0.649847 K\n0.153351 0.885610 0.850153 K\n0.653351 0.614390 0.149847 K\n0.346649 0.114390 0.350153 K\n0.649847 0.846649 0.385610 K\n0.850153 0.153351 0.885610 K\n0.149847 0.653351 0.614390 K\n0.350153 0.346649 0.114390 K\n0.385610 0.649847 0.846649 K\n0.885610 0.850153 0.153351 K\n0.614390 0.149847 0.653351 K\n0.114390 0.350153 0.346649 K\n0.334165 0.553807 0.157393 Fe\n0.665835 0.053807 0.342607 Fe\n0.165835 0.446193 0.657393 Fe\n0.834165 0.946193 0.842607 Fe\n0.157393 0.334165 0.553807 Fe\n0.342607 0.665835 0.053807 Fe\n0.657393 0.165835 0.446193 Fe\n0.842607 0.834165 0.946193 Fe\n0.553807 0.157393 0.334165 Fe\n0.053807 0.342607 0.665835 Fe\n0.446193 0.657393 0.165835 Fe\n0.946193 0.842607 0.834165 Fe\n0.665835 0.446193 0.842607 Fe\n0.334165 0.946193 0.657393 Fe\n0.834165 0.553807 0.342607 Fe\n0.165835 0.053807 0.157393 Fe\n0.842607 0.665835 0.446193 Fe\n0.657393 0.334165 0.946193 Fe\n0.342607 0.834165 0.553807 Fe\n0.157393 0.165835 0.053807 Fe\n0.446193 0.842607 0.665835 Fe\n0.946193 0.657393 0.334165 Fe\n0.553807 0.342607 0.834165 Fe\n0.053807 0.157393 0.165835 Fe\n0.302719 0.697281 0.197281 Te\n0.697281 0.197281 0.302719 Te\n0.197281 0.302719 0.697281 Te\n0.802719 0.802719 0.802719 Te\n0.697281 0.302719 0.802719 Te\n0.302719 0.802719 0.697281 Te\n0.802719 0.697281 0.302719 Te\n0.197281 0.197281 0.197281 Te\n0.473123 0.511134 0.201098 Te\n0.526877 0.011134 0.298902 Te\n0.026877 0.488866 0.701098 Te\n0.973123 0.988866 0.798902 Te\n0.201098 0.473123 0.511134 Te\n0.298902 0.526877 0.011134 Te\n0.701098 0.026877 0.488866 Te\n0.798902 0.973123 0.988866 Te\n0.511134 0.201098 0.473123 Te\n0.011134 0.298902 0.526877 Te\n0.488866 0.701098 0.026877 Te\n0.988866 0.798902 0.973123 Te\n0.526877 0.488866 0.798902 Te\n0.473123 0.988866 0.701098 Te\n0.973123 0.511134 0.298902 Te\n0.026877 0.011134 0.201098 Te\n0.798902 0.526877 0.488866 Te\n0.701098 0.473123 0.988866 Te\n0.298902 0.973123 0.511134 Te\n0.201098 0.026877 0.011134 Te\n0.488866 0.798902 0.526877 Te\n0.988866 0.701098 0.473123 Te\n0.511134 0.298902 0.973123 Te\n0.011134 0.201098 0.026877 Te\n0.260866 0.740604 0.468303 Te\n0.739134 0.240604 0.031697 Te\n0.239134 0.259396 0.968303 Te\n0.760866 0.759396 0.531697 Te\n0.468303 0.260866 0.740604 Te\n0.031697 0.739134 0.240604 Te\n0.968303 0.239134 0.259396 Te\n0.531697 0.760866 0.759396 Te\n0.740604 0.468303 0.260866 Te\n0.240604 0.031697 0.739134 Te\n0.259396 0.968303 0.239134 Te\n0.759396 0.531697 0.760866 Te\n0.739134 0.259396 0.531697 Te\n0.260866 0.759396 0.968303 Te\n0.760866 0.740604 0.031697 Te\n0.239134 0.240604 0.468303 Te\n0.531697 0.739134 0.259396 Te\n0.968303 0.260866 0.759396 Te\n0.031697 0.760866 0.740604 Te\n0.468303 0.239134 0.240604 Te\n0.259396 0.531697 0.739134 Te\n0.759396 0.968303 0.260866 Te\n0.740604 0.031697 0.760866 Te\n0.240604 0.468303 0.239134 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n",
"nsites": 144,
"nelements": 3,
"elements": [
"K",
"Fe",
"Te"
],
"chemical_system": "Fe-K-Te",
"density": 3.6826203537233844,
"density_atomic": 0.02815618986629831,
"volume": 5114.328347826689,
"volume_molar": 21.388336946854558,
"formula_full": "K60 Fe24 Te60",
"formula_reduced": "K5Fe2Te5",
"formula_anonymous": "A2B5C5",
"energy": -583.66039608,
"energy_per_atom": -4.053197195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.34039608,
"band_gap": 0.1865000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 83.9079578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.437000Z",
"spacegroup": 205
},
{
"id": "mp-1186246",
"created_at": "2022-09-04T14:47:24.751977Z",
"structure_string": "Pm2 Nd6\n1.0\n3.679468 -6.373025 0.000000\n3.679468 6.373025 0.000000\n0.000000 0.000000 6.058640\nPm Nd\n2 6\ndirect\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n0.833266 0.166734 0.750000 Nd\n0.333468 0.166734 0.750000 Nd\n0.833266 0.666532 0.750000 Nd\n0.166734 0.833266 0.250000 Nd\n0.666532 0.833266 0.250000 Nd\n0.166734 0.333468 0.250000 Nd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pm",
"Nd"
],
"chemical_system": "Nd-Pm",
"density": 6.752509599543413,
"density_atomic": 0.028154913094272694,
"volume": 284.1422373854661,
"volume_molar": 21.38930686745764,
"formula_full": "Pm2 Nd6",
"formula_reduced": "PmNd3",
"formula_anonymous": "AB3",
"energy": -37.85504674,
"energy_per_atom": -4.7318808425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.85504674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0640056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.089000Z",
"spacegroup": 194
}
]
}