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=-updated_at&page=11519",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=11517",
"results": [
{
"id": "mp-14208",
"created_at": "2022-09-04T14:39:13.458824Z",
"structure_string": "Li3 Y3 Si3\n1.0\n3.507609 -6.075356 0.000000\n3.507609 6.075356 0.000000\n0.000000 0.000000 4.239970\nLi Y Si\n3 3 3\ndirect\n0.232668 0.000000 0.500000 Li\n0.767332 0.767332 0.500000 Li\n0.000000 0.232668 0.500000 Li\n0.000000 0.575652 0.000000 Y\n0.575652 0.000000 0.000000 Y\n0.424348 0.424348 0.000000 Y\n0.333333 0.666667 0.500000 Si\n0.666667 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"Y",
"Si"
],
"chemical_system": "Li-Si-Y",
"density": 3.416483678718616,
"density_atomic": 0.049804297968842455,
"volume": 180.70729569625487,
"volume_molar": 12.09160856713099,
"formula_full": "Li3 Y3 Si3",
"formula_reduced": "LiYSi",
"formula_anonymous": "ABC",
"energy": -46.70666708,
"energy_per_atom": -5.1896296755555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.91966708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.797000Z",
"spacegroup": 189
},
{
"id": "mp-567201",
"created_at": "2022-09-04T14:39:21.443006Z",
"structure_string": "Pr4 Cu24\n1.0\n10.189715 0.000000 0.000000\n0.000000 5.089125 0.000000\n0.000000 0.189498 8.076608\nPr Cu\n4 24\ndirect\n0.064563 0.741543 0.761015 Pr\n0.935437 0.258457 0.238985 Pr\n0.435437 0.741543 0.261015 Pr\n0.564563 0.258457 0.738985 Pr\n0.516343 0.750507 0.900542 Cu\n0.310772 0.993177 0.937256 Cu\n0.642080 0.243043 0.351842 Cu\n0.857920 0.243043 0.851842 Cu\n0.243784 0.250004 0.181751 Cu\n0.743784 0.749996 0.318249 Cu\n0.810772 0.006823 0.562744 Cu\n0.357920 0.756957 0.648158 Cu\n0.189228 0.993177 0.437256 Cu\n0.097163 0.229651 0.935909 Cu\n0.597163 0.770349 0.564091 Cu\n0.902837 0.770349 0.064091 Cu\n0.689228 0.006823 0.062744 Cu\n0.308195 0.503132 0.933307 Cu\n0.808195 0.496868 0.566693 Cu\n0.756216 0.749996 0.818249 Cu\n0.983657 0.750507 0.400542 Cu\n0.483657 0.249493 0.099458 Cu\n0.142080 0.756957 0.148158 Cu\n0.402837 0.229651 0.435909 Cu\n0.016343 0.249493 0.599458 Cu\n0.191805 0.503132 0.433307 Cu\n0.256216 0.250004 0.681751 Cu\n0.691805 0.496868 0.066693 Cu\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Pr",
"Cu"
],
"chemical_system": "Cu-Pr",
"density": 8.281293904715978,
"density_atomic": 0.06685345722803622,
"volume": 418.8265074234289,
"volume_molar": 9.007972077582405,
"formula_full": "Pr4 Cu24",
"formula_reduced": "PrCu6",
"formula_anonymous": "AB6",
"energy": -120.98535611,
"energy_per_atom": -4.320905575357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.98535611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.796000Z",
"spacegroup": 14
},
{
"id": "mp-1186273",
"created_at": "2022-09-04T14:39:44.311095Z",
"structure_string": "Nd3 I1\n1.0\n-2.470654 2.470654 5.467269\n2.470654 -2.470654 5.467269\n2.470654 2.470654 -5.467269\nNd I\n3 1\ndirect\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 I\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"I"
],
"chemical_system": "I-Nd",
"density": 6.961393080092501,
"density_atomic": 0.029964407783939644,
"volume": 133.4917088581315,
"volume_molar": 20.097646525915167,
"formula_full": "Nd3 I1",
"formula_reduced": "Nd3I",
"formula_anonymous": "AB3",
"energy": -16.725368250000002,
"energy_per_atom": -4.181342062500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.34636825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0905817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.792000Z",
"spacegroup": 139
},
{
"id": "mp-1101311",
"created_at": "2022-09-04T14:39:22.756851Z",
"structure_string": "Ti4 Cu4 Ge4\n1.0\n3.752291 0.000000 0.000000\n0.000000 5.117434 0.000000\n0.000000 0.000000 9.112698\nTi Cu Ge\n4 4 4\ndirect\n0.250000 0.240704 0.051375 Ti\n0.750000 0.259296 0.551375 Ti\n0.250000 0.740704 0.448625 Ti\n0.750000 0.759296 0.948625 Ti\n0.250000 0.009090 0.753172 Cu\n0.750000 0.490910 0.253172 Cu\n0.250000 0.509090 0.746828 Cu\n0.750000 0.990910 0.246828 Cu\n0.750000 0.263446 0.858838 Ge\n0.250000 0.236554 0.358838 Ge\n0.750000 0.763446 0.641162 Ge\n0.250000 0.736554 0.141162 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Ti",
"density": 6.986445085952769,
"density_atomic": 0.06857810913295224,
"volume": 174.98295231114676,
"volume_molar": 8.78143307848411,
"formula_full": "Ti4 Cu4 Ge4",
"formula_reduced": "TiCuGe",
"formula_anonymous": "ABC",
"energy": -70.51810648,
"energy_per_atom": -5.876508873333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.51810648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0127408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.791000Z",
"spacegroup": 62
},
{
"id": "mp-32384",
"created_at": "2022-09-04T14:39:19.276246Z",
"structure_string": "Li4 Ni7 P6 O24\n1.0\n7.002426 5.139602 0.000000\n-7.002426 5.139602 0.000000\n0.000000 1.830858 6.246197\nLi Ni P O\n4 7 6 24\ndirect\n0.674183 0.454588 0.511716 Li\n0.992029 0.992029 0.502294 Li\n0.454588 0.674183 0.511716 Li\n0.354891 0.354891 0.417560 Li\n0.365388 0.008514 0.184133 Ni\n0.640434 0.003705 0.810320 Ni\n0.008514 0.365388 0.184133 Ni\n0.003705 0.640434 0.810320 Ni\n0.002527 0.002527 0.000475 Ni\n0.682367 0.327803 0.998298 Ni\n0.327803 0.682367 0.998298 Ni\n0.337220 0.337220 0.910501 P\n0.094016 0.723049 0.300898 P\n0.283618 0.922747 0.695491 P\n0.922747 0.283618 0.695491 P\n0.672133 0.672133 0.076608 P\n0.723049 0.094016 0.300898 P\n0.201586 0.201586 0.860373 O\n0.737606 0.280996 0.294570 O\n0.280996 0.737606 0.294570 O\n0.452783 0.452783 0.700867 O\n0.573622 0.754516 0.936119 O\n0.108764 0.910857 0.236423 O\n0.435129 0.258163 0.057252 O\n0.895051 0.092954 0.766240 O\n0.641152 0.964553 0.510512 O\n0.052739 0.352895 0.484045 O\n0.739137 0.280953 0.696987 O\n0.754516 0.573622 0.936119 O\n0.964553 0.641152 0.510512 O\n0.910857 0.108764 0.236423 O\n0.054186 0.623466 0.122657 O\n0.965786 0.384639 0.870597 O\n0.623466 0.054186 0.122657 O\n0.258163 0.435129 0.057252 O\n0.804934 0.804934 0.134463 O\n0.384639 0.965786 0.870597 O\n0.553245 0.553245 0.283537 O\n0.092954 0.895051 0.766240 O\n0.280953 0.739137 0.696987 O\n0.352895 0.052739 0.484045 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.7245863093850105,
"density_atomic": 0.09119271929236357,
"volume": 449.59729590422813,
"volume_molar": 6.603751710367399,
"formula_full": "Li4 Ni7 P6 O24",
"formula_reduced": "Li4Ni7(PO4)6",
"formula_anonymous": "A4B6C7D24",
"energy": -291.08347963999995,
"energy_per_atom": -7.099597064390243,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.80847964,
"band_gap": 3.0377,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.999794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.790000Z",
"spacegroup": 8
},
{
"id": "mp-568083",
"created_at": "2022-09-04T14:39:10.338965Z",
"structure_string": "La1 Ni2 B2 C1\n1.0\n-1.889204 1.889204 4.909195\n1.889204 -1.889204 4.909195\n1.889204 1.889204 -4.909195\nLa Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.348128 0.348128 0.000000 B\n0.651872 0.651872 0.000000 B\n0.500000 0.500000 0.000000 C\n",
"nsites": 6,
"nelements": 4,
"elements": [
"La",
"Ni",
"B",
"C"
],
"chemical_system": "B-C-La-Ni",
"density": 6.86920901082653,
"density_atomic": 0.08560975673261959,
"volume": 70.08546956557161,
"volume_molar": 7.034409382576138,
"formula_full": "La1 Ni2 B2 C1",
"formula_reduced": "LaNi2B2C",
"formula_anonymous": "ABC2D2",
"energy": -41.7334724,
"energy_per_atom": -6.955578733333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.7334724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.786000Z",
"spacegroup": 139
},
{
"id": "mp-760126",
"created_at": "2022-09-04T14:39:11.062771Z",
"structure_string": "Na8 V8 P12 O48\n1.0\n9.055145 0.000000 0.000000\n0.000000 8.613643 0.000000\n0.000000 8.584395 12.364222\nNa V P O\n8 8 12 48\ndirect\n0.800084 0.968809 0.836229 Na\n0.708940 0.599756 0.176341 Na\n0.208940 0.400244 0.323659 Na\n0.300084 0.031191 0.663771 Na\n0.699916 0.968809 0.336229 Na\n0.791060 0.599756 0.676341 Na\n0.291060 0.400244 0.823659 Na\n0.199916 0.031191 0.163771 Na\n0.533985 0.355387 0.394035 V\n0.964588 0.145663 0.608182 V\n0.033985 0.644613 0.105965 V\n0.464588 0.854337 0.891818 V\n0.535412 0.145663 0.108182 V\n0.966015 0.355387 0.894035 V\n0.035412 0.854337 0.391818 V\n0.466015 0.644613 0.605965 V\n0.248562 0.468885 0.503039 P\n0.388714 0.748099 0.145466 P\n0.115000 0.036371 0.852129 P\n0.888714 0.251901 0.354534 P\n0.615000 0.963629 0.647871 P\n0.748562 0.531115 0.996961 P\n0.251438 0.468885 0.003039 P\n0.385000 0.036371 0.352129 P\n0.111286 0.748099 0.645466 P\n0.885000 0.963629 0.147871 P\n0.611286 0.251901 0.854534 P\n0.751438 0.531115 0.496961 P\n0.672769 0.516665 0.411735 O\n0.857228 0.358285 0.571302 O\n0.893635 0.801237 0.132324 O\n0.575484 0.078946 0.849193 O\n0.352946 0.459547 0.426705 O\n0.440254 0.801411 0.034003 O\n0.220676 0.713947 0.163138 O\n0.016124 0.085182 0.754758 O\n0.151909 0.288589 0.561305 O\n0.048558 0.854278 0.951457 O\n0.278087 0.012068 0.829808 O\n0.478367 0.575154 0.233164 O\n0.978367 0.424846 0.266836 O\n0.778087 0.987932 0.670192 O\n0.548558 0.145722 0.548543 O\n0.651909 0.711411 0.938695 O\n0.516124 0.914818 0.745242 O\n0.720676 0.286053 0.336862 O\n0.940254 0.198589 0.465997 O\n0.852946 0.540453 0.073295 O\n0.075484 0.921054 0.650807 O\n0.393635 0.198763 0.367676 O\n0.357228 0.641715 0.928698 O\n0.172769 0.483335 0.088265 O\n0.827231 0.516665 0.911735 O\n0.642772 0.358285 0.071302 O\n0.606365 0.801237 0.632324 O\n0.924516 0.078946 0.349193 O\n0.147054 0.459547 0.926705 O\n0.059746 0.801411 0.534003 O\n0.279324 0.713947 0.663138 O\n0.483876 0.085182 0.254758 O\n0.348091 0.288589 0.061305 O\n0.451442 0.854278 0.451457 O\n0.221913 0.012068 0.329808 O\n0.021633 0.575154 0.733164 O\n0.521633 0.424846 0.766836 O\n0.721913 0.987932 0.170192 O\n0.951442 0.145722 0.048543 O\n0.848091 0.711411 0.438695 O\n0.983876 0.914818 0.245242 O\n0.779324 0.286053 0.836862 O\n0.559746 0.198589 0.965997 O\n0.647054 0.540453 0.573295 O\n0.424516 0.921054 0.150807 O\n0.106365 0.198763 0.867676 O\n0.142772 0.641715 0.428698 O\n0.327231 0.483335 0.588265 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Na",
"V",
"P",
"O"
],
"chemical_system": "Na-O-P-V",
"density": 2.98073805832207,
"density_atomic": 0.07880695021982767,
"volume": 964.3819458563256,
"volume_molar": 7.641636610986175,
"formula_full": "Na8 V8 P12 O48",
"formula_reduced": "Na2V2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -586.60473084,
"energy_per_atom": -7.718483300526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.02873084,
"band_gap": 0.9549,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0026191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.783000Z",
"spacegroup": 14
},
{
"id": "mp-1205000",
"created_at": "2022-09-04T14:39:08.827140Z",
"structure_string": "Nd22 Cd90\n1.0\n0.000000 11.040663 11.040663\n11.040663 0.000000 11.040663\n11.040663 11.040663 0.000000\nNd Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Nd\n0.013080 0.332294 0.641545 Nd\n0.013080 0.013080 0.641545 Nd\n0.332294 0.013080 0.641545 Nd\n0.013080 0.641545 0.332294 Nd\n0.332294 0.641545 0.013080 Nd\n0.013080 0.641545 0.013080 Nd\n0.641545 0.013080 0.013080 Nd\n0.641545 0.332294 0.013080 Nd\n0.641545 0.013080 0.332294 Nd\n0.332294 0.013080 0.013080 Nd\n0.013080 0.013080 0.332294 Nd\n0.013080 0.332294 0.013080 Nd\n0.250000 0.250000 0.250000 Nd\n0.406614 0.406614 0.780159 Nd\n0.406614 0.780159 0.406614 Nd\n0.780159 0.406614 0.406614 Nd\n0.406614 0.406614 0.406614 Nd\n0.663502 0.663502 0.009493 Nd\n0.663502 0.009493 0.663502 Nd\n0.009493 0.663502 0.663502 Nd\n0.663502 0.663502 0.663502 Nd\n0.083239 0.083239 0.750282 Cd\n0.083239 0.750282 0.083239 Cd\n0.750282 0.083239 0.083239 Cd\n0.083239 0.083239 0.083239 Cd\n0.913254 0.913254 0.260237 Cd\n0.913254 0.260237 0.913254 Cd\n0.260237 0.913254 0.913254 Cd\n0.913254 0.913254 0.913254 Cd\n0.156829 0.156829 0.843171 Cd\n0.843171 0.156829 0.843171 Cd\n0.156829 0.843171 0.843171 Cd\n0.843171 0.843171 0.156829 Cd\n0.156829 0.843171 0.156829 Cd\n0.843171 0.156829 0.156829 Cd\n0.390881 0.200659 0.017578 Cd\n0.390881 0.390881 0.017578 Cd\n0.200659 0.390881 0.017578 Cd\n0.390881 0.017578 0.200659 Cd\n0.200659 0.017578 0.390881 Cd\n0.390881 0.017578 0.390881 Cd\n0.017578 0.390881 0.390881 Cd\n0.017578 0.200659 0.390881 Cd\n0.017578 0.390881 0.200659 Cd\n0.200659 0.390881 0.390881 Cd\n0.390881 0.390881 0.200659 Cd\n0.390881 0.200659 0.390881 Cd\n0.163114 0.163114 0.510658 Cd\n0.163114 0.510658 0.163114 Cd\n0.510658 0.163114 0.163114 Cd\n0.163114 0.163114 0.163114 Cd\n0.263389 0.612298 0.860923 Cd\n0.263389 0.263389 0.860923 Cd\n0.612298 0.263389 0.860923 Cd\n0.263389 0.860923 0.612298 Cd\n0.612298 0.860923 0.263389 Cd\n0.263389 0.860923 0.263389 Cd\n0.860923 0.263389 0.263389 Cd\n0.860923 0.612298 0.263389 Cd\n0.860923 0.263389 0.612298 Cd\n0.612298 0.263389 0.263389 Cd\n0.263389 0.263389 0.612298 Cd\n0.263389 0.612298 0.263389 Cd\n0.500000 0.500000 0.500000 Cd\n0.640984 0.450278 0.267754 Cd\n0.640984 0.640984 0.267754 Cd\n0.450278 0.640984 0.267754 Cd\n0.640984 0.267754 0.450278 Cd\n0.450278 0.267754 0.640984 Cd\n0.640984 0.267754 0.640984 Cd\n0.267754 0.640984 0.640984 Cd\n0.267754 0.450278 0.640984 Cd\n0.267754 0.640984 0.450278 Cd\n0.450278 0.640984 0.640984 Cd\n0.640984 0.640984 0.450278 Cd\n0.640984 0.450278 0.640984 Cd\n0.512659 0.833070 0.141611 Cd\n0.512659 0.512659 0.141611 Cd\n0.833070 0.512659 0.141611 Cd\n0.512659 0.141611 0.833070 Cd\n0.833070 0.141611 0.512659 Cd\n0.512659 0.141611 0.512659 Cd\n0.141611 0.512659 0.512659 Cd\n0.141611 0.833070 0.512659 Cd\n0.141611 0.512659 0.833070 Cd\n0.833070 0.512659 0.512659 Cd\n0.512659 0.512659 0.833070 Cd\n0.512659 0.833070 0.512659 Cd\n0.750000 0.750000 0.750000 Cd\n0.830094 0.830094 0.509718 Cd\n0.830094 0.509718 0.830094 Cd\n0.509718 0.830094 0.830094 Cd\n0.830094 0.830094 0.830094 Cd\n0.913078 0.913078 0.586922 Cd\n0.586922 0.913078 0.586922 Cd\n0.913078 0.586922 0.586922 Cd\n0.586922 0.586922 0.913078 Cd\n0.913078 0.586922 0.913078 Cd\n0.586922 0.913078 0.913078 Cd\n0.763450 0.069156 0.403945 Cd\n0.763450 0.763450 0.403945 Cd\n0.069156 0.763450 0.403945 Cd\n0.763450 0.403945 0.069156 Cd\n0.069156 0.403945 0.763450 Cd\n0.763450 0.403945 0.763450 Cd\n0.403945 0.763450 0.763450 Cd\n0.403945 0.069156 0.763450 Cd\n0.403945 0.763450 0.069156 Cd\n0.069156 0.763450 0.763450 Cd\n0.763450 0.763450 0.069156 Cd\n0.763450 0.069156 0.763450 Cd\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Nd",
"Cd"
],
"chemical_system": "Cd-Nd",
"density": 8.199150948491503,
"density_atomic": 0.041610464642393555,
"volume": 2691.6306021224336,
"volume_molar": 14.472659249915043,
"formula_full": "Nd22 Cd90",
"formula_reduced": "Nd11Cd45",
"formula_anonymous": "A11B45",
"energy": -218.60012741,
"energy_per_atom": -1.951786851875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.60012741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4260602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.782000Z",
"spacegroup": 216
},
{
"id": "mp-1358627",
"created_at": "2022-09-04T14:39:08.244752Z",
"structure_string": "Ba4 Ce1 Eu3 Tl2 Cu4 O18\n1.0\n-3.882462 0.000000 0.000000\n-0.001526 -7.748122 0.000000\n1.941688 1.931255 15.694259\nBa Ce Eu Tl Cu O\n4 1 3 2 4 18\ndirect\n0.584825 0.707362 0.830239 Ba\n0.584842 0.207718 0.830144 Ba\n0.415387 0.292313 0.169180 Ba\n0.415033 0.792372 0.169771 Ba\n0.290213 0.354809 0.419562 Ce\n0.708327 0.144598 0.583568 Eu\n0.708270 0.647277 0.583548 Eu\n0.291162 0.854417 0.417489 Eu\n0.052155 0.999866 0.000088 Tl\n0.947094 0.500010 0.999919 Tl\n0.150058 0.424773 0.698684 Cu\n0.150774 0.925209 0.700579 Cu\n0.848398 0.575735 0.300990 Cu\n0.849933 0.074592 0.301164 Cu\n0.656317 0.421543 0.685870 O\n0.656730 0.922242 0.689122 O\n0.156301 0.672716 0.687795 O\n0.156282 0.171409 0.687879 O\n0.342255 0.572651 0.312920 O\n0.344180 0.083834 0.312946 O\n0.842198 0.328641 0.315089 O\n0.843826 0.827846 0.311905 O\n0.500206 0.250342 0.999905 O\n0.500313 0.749754 0.000216 O\n0.057586 0.466331 0.865152 O\n0.077106 0.966230 0.865599 O\n0.922798 0.533523 0.134781 O\n0.942637 0.033913 0.134771 O\n0.752905 0.373741 0.494495 O\n0.749444 0.875294 0.500951 O\n0.251309 0.616618 0.497848 O\n0.251137 0.132321 0.497833 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Ba",
"Ce",
"Eu",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ce-Cu-Eu-O-Tl",
"density": 7.3730791344182265,
"density_atomic": 0.06778061402228458,
"volume": 472.1113914589088,
"volume_molar": 8.884753918015658,
"formula_full": "Ba4 Ce1 Eu3 Tl2 Cu4 O18",
"formula_reduced": "Ba4CeEu3Tl2(Cu2O9)2",
"formula_anonymous": "AB2C3D4E4F18",
"energy": -224.29722887000003,
"energy_per_atom": -7.009288402187501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.93122887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.1083948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.780000Z",
"spacegroup": 1
},
{
"id": "mp-698392",
"created_at": "2022-09-04T14:39:09.268581Z",
"structure_string": "Cd2 H18 C6 N2 Cl6\n1.0\n4.648560 -8.051542 0.000000\n4.648560 8.051542 0.000000\n0.000000 0.000000 6.826669\nCd H C N Cl\n2 18 6 2 6\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.270688 0.854381 0.250000 H\n0.583693 0.729312 0.250000 H\n0.145619 0.416307 0.250000 H\n0.729312 0.145619 0.750000 H\n0.416307 0.270688 0.750000 H\n0.854381 0.583693 0.750000 H\n0.459484 0.899585 0.378273 H\n0.440101 0.540516 0.378273 H\n0.100415 0.559899 0.378273 H\n0.540516 0.100415 0.878273 H\n0.559899 0.459484 0.878273 H\n0.899585 0.440101 0.878273 H\n0.540516 0.100415 0.621727 H\n0.559899 0.459484 0.621727 H\n0.899585 0.440101 0.621727 H\n0.459484 0.899585 0.121727 H\n0.440101 0.540516 0.121727 H\n0.100415 0.559899 0.121727 H\n0.379927 0.839044 0.250000 C\n0.459117 0.620073 0.250000 C\n0.160956 0.540883 0.250000 C\n0.620073 0.160956 0.750000 C\n0.540883 0.379927 0.750000 C\n0.839044 0.459117 0.750000 C\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n0.848141 0.104728 0.250000 Cl\n0.256587 0.151859 0.250000 Cl\n0.895272 0.743413 0.250000 Cl\n0.151859 0.895272 0.750000 Cl\n0.743413 0.848141 0.750000 Cl\n0.104728 0.256587 0.750000 Cl\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Cd",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N",
"density": 1.8059280533755435,
"density_atomic": 0.06653383728715291,
"volume": 511.01817340340136,
"volume_molar": 9.05124520927462,
"formula_full": "Cd2 H18 C6 N2 Cl6",
"formula_reduced": "CdH9C3NCl3",
"formula_anonymous": "ABC3D3E9",
"energy": -161.20436956,
"energy_per_atom": -4.7413049870588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.79836956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9981868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.778000Z",
"spacegroup": 176
},
{
"id": "mp-1030136",
"created_at": "2022-09-04T14:39:41.670639Z",
"structure_string": "Te6 Mo1 W3 S2\n1.0\n1.725851 -2.989261 0.000000\n1.725851 2.989261 0.000000\n0.000000 0.000000 39.424022\nTe Mo W S\n6 1 3 2\ndirect\n0.000000 0.000000 0.329022 Te\n0.333333 0.666667 0.046906 Te\n0.333333 0.666667 0.422481 Te\n0.333333 0.666667 0.140859 Te\n0.333333 0.666667 0.516939 Te\n0.000000 0.000000 0.234564 Te\n0.000000 0.000000 0.093862 Mo\n0.000000 0.000000 0.469719 W\n0.333333 0.666667 0.281797 W\n0.333333 0.666667 0.657534 W\n0.000000 0.000000 0.695421 S\n0.000000 0.000000 0.619644 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 6.030140035606186,
"density_atomic": 0.029500079564157344,
"volume": 406.7785638985199,
"volume_molar": 20.41398141622951,
"formula_full": "Te6 Mo1 W3 S2",
"formula_reduced": "Te6MoW3S2",
"formula_anonymous": "AB2C3D6",
"energy": -83.38546027,
"energy_per_atom": -6.948788355833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.84746027,
"band_gap": 0.5962999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.778000Z",
"spacegroup": 156
},
{
"id": "mp-1112057",
"created_at": "2022-09-04T14:39:20.341923Z",
"structure_string": "Cs1 K2 Al1 I6\n1.0\n0.000000 6.351815 6.351815\n6.351815 0.000000 6.351815\n6.351815 6.351815 0.000000\nCs K Al I\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.781713 0.218287 0.218287 I\n0.218287 0.218287 0.781713 I\n0.218287 0.781713 0.781713 I\n0.218287 0.781713 0.218287 I\n0.781713 0.218287 0.781713 I\n0.781713 0.781713 0.218287 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Al",
"I"
],
"chemical_system": "Al-Cs-I-K",
"density": 3.2382688488299127,
"density_atomic": 0.019510863146848766,
"volume": 512.5349875469307,
"volume_molar": 30.865578394324636,
"formula_full": "Cs1 K2 Al1 I6",
"formula_reduced": "CsK2AlI6",
"formula_anonymous": "ABC2D6",
"energy": -28.54860756,
"energy_per_atom": -2.854860756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.27460756,
"band_gap": 2.1419,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.775000Z",
"spacegroup": 225
}
]
}