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=-band_gap&page=12140",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12138",
"results": [
{
"id": "mp-685218",
"created_at": "2022-09-04T14:39:08.820323Z",
"structure_string": "Fe24 Co12 O48\n1.0\n5.232719 -0.008007 2.993964\n1.736690 4.936124 2.993964\n-0.045701 -0.032315 36.022311\nFe Co O\n24 12 48\ndirect\n0.123720 0.123720 0.019867 Fe\n0.000998 0.502870 0.082183 Fe\n0.502978 0.502978 -0.000974 Fe\n0.122867 0.122867 0.188041 Fe\n0.502870 0.000998 0.082183 Fe\n0.994034 0.501143 0.250536 Fe\n0.119241 0.119241 0.355442 Fe\n0.502652 0.502652 0.165011 Fe\n0.998597 0.498732 0.417393 Fe\n0.498732 0.998597 0.417393 Fe\n0.118469 0.118469 0.522164 Fe\n0.501143 0.994034 0.250536 Fe\n-0.000522 0.498906 0.583662 Fe\n0.878970 0.878970 0.312742 Fe\n0.119235 0.119235 0.688900 Fe\n-0.000122 0.499737 0.750201 Fe\n0.879819 0.879819 0.478429 Fe\n0.119417 0.119417 0.854958 Fe\n0.498906 -0.000522 0.583662 Fe\n0.002818 0.498437 0.916255 Fe\n0.499737 -0.000122 0.750201 Fe\n0.880766 0.880766 0.644951 Fe\n0.880718 0.880718 0.811508 Fe\n0.498437 0.002818 0.916255 Fe\n0.497679 0.497679 0.084391 Co\n0.499799 0.499799 0.250006 Co\n0.498963 0.498963 0.333690 Co\n0.878749 0.878749 0.144720 Co\n0.499612 0.499612 0.416538 Co\n0.499409 0.499409 0.500375 Co\n0.499854 0.499854 0.583326 Co\n0.500561 0.500561 0.666732 Co\n0.500367 0.500367 0.749914 Co\n0.500036 0.500036 0.833410 Co\n0.502413 0.502413 0.916242 Co\n0.877677 0.877677 0.978056 Co\n0.260504 0.260504 0.044713 O\n0.265637 0.707003 0.046890 O\n0.262100 0.262100 0.122542 O\n0.707003 0.265637 0.046890 O\n0.285457 0.733533 0.122148 O\n0.257251 0.257251 0.209842 O\n0.249982 0.730718 0.208203 O\n0.253389 0.253389 0.288427 O\n0.733533 0.285457 0.122148 O\n0.729740 0.729740 0.047990 O\n0.730718 0.249982 0.208203 O\n0.738335 0.738335 0.123487 O\n0.266389 0.755463 0.289557 O\n0.253222 0.253222 0.377086 O\n0.246156 0.731337 0.377109 O\n0.755463 0.266389 0.289557 O\n0.249862 0.249862 0.455525 O\n0.743549 0.743549 0.213152 O\n0.731337 0.246156 0.377109 O\n0.748383 0.748383 0.289696 O\n0.268848 0.753321 0.456056 O\n0.250788 0.250788 0.544057 O\n0.748201 0.748201 0.378460 O\n0.253311 0.253311 0.621809 O\n0.753321 0.268848 0.456056 O\n0.245790 0.730698 0.543167 O\n0.730698 0.245790 0.543167 O\n0.749248 0.749248 0.455739 O\n0.269655 0.754491 0.623022 O\n0.251738 0.251738 0.710693 O\n0.254128 0.254128 0.788156 O\n0.246941 0.731680 0.709723 O\n0.747135 0.747135 0.544622 O\n0.754491 0.269655 0.623022 O\n0.731680 0.246941 0.709723 O\n0.750891 0.750891 0.621973 O\n0.269898 0.755033 0.789580 O\n0.249570 0.249570 0.877258 O\n0.755033 0.269898 0.789580 O\n0.747820 0.747820 0.711142 O\n0.246486 0.733279 0.876303 O\n0.260702 0.260702 0.952127 O\n0.750831 0.750831 0.788563 O\n0.733279 0.246486 0.876303 O\n0.277576 0.746412 0.958387 O\n0.746412 0.277576 0.958387 O\n0.748440 0.748440 0.877326 O\n0.739480 0.739480 0.956429 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 5.016547430942951,
"density_atomic": 0.09013373404585226,
"volume": 931.9485194884754,
"volume_molar": 6.681339482658574,
"formula_full": "Fe24 Co12 O48",
"formula_reduced": "Fe2CoO4",
"formula_anonymous": "AB2C4",
"energy": -652.5997860499999,
"energy_per_atom": -7.7690450720238085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.82378605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 89.7851869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.449000Z",
"spacegroup": 8
},
{
"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-1196622",
"created_at": "2022-09-04T14:39:08.829596Z",
"structure_string": "Yb8 C8 O32\n1.0\n9.797494 0.000000 0.000000\n0.000000 9.797494 0.000000\n0.000000 0.000000 7.836730\nYb C O\n8 8 32\ndirect\n0.743051 0.256949 0.000000 Yb\n0.743051 0.743051 0.000000 Yb\n0.256949 0.256949 0.000000 Yb\n0.256949 0.743051 0.000000 Yb\n0.756949 0.243051 0.500000 Yb\n0.756949 0.756949 0.500000 Yb\n0.243051 0.243051 0.500000 Yb\n0.243051 0.756949 0.500000 Yb\n0.748102 0.000000 0.169965 C\n0.251898 0.000000 0.169965 C\n0.500000 0.248102 0.669965 C\n0.500000 0.751898 0.669965 C\n0.751898 0.500000 0.330035 C\n0.248102 0.500000 0.330035 C\n0.000000 0.251898 0.830035 C\n0.000000 0.748102 0.830035 C\n0.500000 0.272683 0.043867 O\n0.500000 0.727317 0.043867 O\n0.772683 0.000000 0.543867 O\n0.227317 0.000000 0.543867 O\n0.000000 0.227317 0.456133 O\n0.000000 0.772683 0.456133 O\n0.727317 0.500000 0.956133 O\n0.272683 0.500000 0.956133 O\n0.736803 0.000000 0.006173 O\n0.263197 0.000000 0.006173 O\n0.500000 0.236803 0.506173 O\n0.500000 0.763197 0.506173 O\n0.763197 0.500000 0.493827 O\n0.236803 0.500000 0.493827 O\n0.000000 0.263197 0.993827 O\n0.000000 0.736803 0.993827 O\n0.746353 0.385206 0.249013 O\n0.746353 0.614794 0.249013 O\n0.253647 0.385206 0.249013 O\n0.253647 0.614794 0.249013 O\n0.885206 0.246353 0.749013 O\n0.885206 0.753647 0.749013 O\n0.114794 0.246353 0.749013 O\n0.114794 0.753647 0.749013 O\n0.753647 0.114794 0.250987 O\n0.753647 0.885206 0.250987 O\n0.246353 0.114794 0.250987 O\n0.246353 0.885206 0.250987 O\n0.614794 0.253647 0.750987 O\n0.614794 0.746353 0.750987 O\n0.385206 0.253647 0.750987 O\n0.385206 0.746353 0.750987 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Yb",
"C",
"O"
],
"chemical_system": "C-O-Yb",
"density": 4.398025766960343,
"density_atomic": 0.06380817755566685,
"volume": 752.2546770454986,
"volume_molar": 9.437882401117362,
"formula_full": "Yb8 C8 O32",
"formula_reduced": "YbCO4",
"formula_anonymous": "ABC4",
"energy": -341.9427218,
"energy_per_atom": -7.123806704166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.9587218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0005501,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.046000Z",
"spacegroup": 137
},
{
"id": "mp-1022631",
"created_at": "2022-09-04T14:39:08.840225Z",
"structure_string": "Y2 Mg12 B2\n1.0\n4.750320 0.000000 0.000000\n0.000000 6.324750 0.000000\n0.000000 0.000000 11.486434\nY Mg B\n2 12 2\ndirect\n0.000000 0.500000 0.306461 Y\n0.000000 0.000000 0.806461 Y\n0.000000 0.742972 0.075674 Mg\n0.000000 0.257028 0.075674 Mg\n0.000000 0.000000 0.334917 Mg\n0.500000 0.246202 0.421722 Mg\n0.500000 0.753798 0.421722 Mg\n0.500000 0.000000 0.173323 Mg\n0.000000 0.242972 0.575674 Mg\n0.000000 0.757028 0.575674 Mg\n0.000000 0.500000 0.834917 Mg\n0.500000 0.746202 0.921722 Mg\n0.500000 0.253798 0.921722 Mg\n0.500000 0.500000 0.673323 Mg\n0.500000 0.500000 0.190506 B\n0.500000 0.000000 0.690506 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"B"
],
"chemical_system": "B-Mg-Y",
"density": 2.362990679836664,
"density_atomic": 0.0463626798501782,
"volume": 345.1051589706263,
"volume_molar": 12.98919902702055,
"formula_full": "Y2 Mg12 B2",
"formula_reduced": "YMg6B",
"formula_anonymous": "ABC6",
"energy": -40.99650553,
"energy_per_atom": -2.562281595625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.99650553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.827000Z",
"spacegroup": 38
},
{
"id": "mp-1174372",
"created_at": "2022-09-04T14:39:08.841181Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.456635 4.914181 0.000000\n-1.456635 4.914181 0.000000\n0.000000 1.630595 17.548374\nLi Mn Co O\n8 2 4 14\ndirect\n0.289262 0.289262 0.924203 Li\n0.850816 0.850816 0.785504 Li\n0.432397 0.432397 0.635170 Li\n0.992564 0.992564 0.496358 Li\n0.577297 0.577297 0.359728 Li\n0.147971 0.147971 0.221114 Li\n0.710871 0.710871 0.078058 Li\n0.279046 0.279046 0.427719 Li\n0.999533 0.999533 0.000753 Mn\n0.144122 0.144122 0.712259 Mn\n0.569891 0.569891 0.855891 Co\n0.710697 0.710697 0.557275 Co\n0.859865 0.859865 0.292800 Co\n0.433127 0.433127 0.148548 Co\n0.374901 0.374901 0.034980 O\n0.932695 0.932695 0.901470 O\n0.515613 0.515613 0.742566 O\n0.084925 0.084925 0.611489 O\n0.636454 0.636454 0.468379 O\n0.231101 0.231101 0.318301 O\n0.800273 0.800273 0.187568 O\n0.207669 0.207669 0.814806 O\n0.767653 0.767653 0.681577 O\n0.343541 0.343541 0.537433 O\n0.923209 0.923209 0.380524 O\n0.493831 0.493831 0.252219 O\n0.065261 0.065261 0.102614 O\n0.625417 0.625417 0.970693 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.131898161036325,
"density_atomic": 0.11145235882948297,
"volume": 251.22841987434938,
"volume_molar": 5.403331812127548,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.33078536,
"energy_per_atom": -6.511813762857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.82478536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.1047613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.479000Z",
"spacegroup": 8
},
{
"id": "mp-1205986",
"created_at": "2022-09-04T14:39:08.843671Z",
"structure_string": "Co6 N2\n1.0\n2.274956 -3.940339 0.000000\n2.274956 3.940339 0.000000\n0.000000 0.000000 4.331830\nCo N\n6 2\ndirect\n0.326136 0.000000 0.000000 Co\n0.000000 0.326136 0.000000 Co\n0.673864 0.000000 0.500000 Co\n0.673864 0.673864 0.000000 Co\n0.000000 0.673864 0.500000 Co\n0.326136 0.326136 0.500000 Co\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Co",
"N"
],
"chemical_system": "Co-N",
"density": 8.159504384942773,
"density_atomic": 0.10301061928844439,
"volume": 77.66189597985876,
"volume_molar": 5.846135865989845,
"formula_full": "Co6 N2",
"formula_reduced": "Co3N",
"formula_anonymous": "AB3",
"energy": -59.45828912,
"energy_per_atom": -7.43228614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.73628912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8663733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.194000Z",
"spacegroup": 182
},
{
"id": "mp-1047359",
"created_at": "2022-09-04T14:39:08.844678Z",
"structure_string": "Sb6 As8 O32\n1.0\n5.492655 0.000000 0.000000\n0.000000 8.468602 0.000000\n0.000000 5.493290 15.633442\nSb As O\n6 8 32\ndirect\n0.459300 0.198947 0.625820 Sb\n0.540700 0.801053 0.374180 Sb\n0.959300 0.801053 0.874180 Sb\n0.040700 0.198947 0.125820 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.028146 0.058624 0.355888 As\n0.460048 0.416896 0.392407 As\n0.960048 0.583104 0.107593 As\n0.039952 0.416896 0.892407 As\n0.971854 0.941376 0.644112 As\n0.539952 0.583104 0.607593 As\n0.471854 0.058624 0.855888 As\n0.528146 0.941376 0.144112 As\n0.498751 0.819832 0.252294 O\n0.843825 0.704269 0.003819 O\n0.374679 0.351125 0.314570 O\n0.392710 0.134612 0.142803 O\n0.625321 0.648875 0.685430 O\n0.001249 0.819832 0.752294 O\n0.874679 0.648875 0.185430 O\n0.755897 0.505158 0.895498 O\n0.609196 0.144744 0.919467 O\n0.501249 0.180168 0.747706 O\n0.107290 0.134612 0.642803 O\n0.244103 0.494842 0.104502 O\n0.293880 0.605292 0.396666 O\n0.390804 0.855256 0.080533 O\n0.666678 0.013419 0.617571 O\n0.166678 0.986581 0.882429 O\n0.793880 0.394708 0.103334 O\n0.125321 0.351125 0.814570 O\n0.109196 0.855256 0.580533 O\n0.255897 0.494842 0.604502 O\n0.833322 0.013419 0.117571 O\n0.333322 0.986581 0.382429 O\n0.156175 0.295731 0.996181 O\n0.343825 0.295731 0.496181 O\n0.706120 0.394708 0.603334 O\n0.998751 0.180168 0.247706 O\n0.607290 0.865388 0.857197 O\n0.890804 0.144744 0.419467 O\n0.656175 0.704269 0.503819 O\n0.744103 0.505158 0.395498 O\n0.206120 0.605292 0.896666 O\n0.892710 0.865388 0.357197 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Sb",
"As",
"O"
],
"chemical_system": "As-O-Sb",
"density": 4.206004191929725,
"density_atomic": 0.06325708585497102,
"volume": 727.1912605247705,
"volume_molar": 9.520104631134782,
"formula_full": "Sb6 As8 O32",
"formula_reduced": "Sb3(AsO4)4",
"formula_anonymous": "A3B4C16",
"energy": -287.96361784,
"energy_per_atom": -6.260078648695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.97961784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2986613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.586000Z",
"spacegroup": 14
},
{
"id": "mp-1223353",
"created_at": "2022-09-04T14:39:08.846503Z",
"structure_string": "K1 Rb1 In4 Au8\n1.0\n-4.561598 4.561598 4.140246\n4.561598 -4.561598 4.140246\n4.561598 4.561598 -4.140246\nK Rb In Au\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 Rb\n0.891203 0.391203 0.782406 In\n0.608797 0.108797 0.217594 In\n0.108797 0.891203 0.500000 In\n0.391203 0.608797 0.500000 In\n0.569764 0.067346 0.805441 Au\n0.261905 0.764322 0.194559 Au\n0.764322 0.569764 0.502418 Au\n0.067346 0.261905 0.497582 Au\n0.932654 0.430236 0.194559 Au\n0.235678 0.738095 0.805441 Au\n0.738095 0.932654 0.502418 Au\n0.430236 0.235678 0.497582 Au\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Rb",
"In",
"Au"
],
"chemical_system": "Au-In-K-Rb",
"density": 10.406300378199699,
"density_atomic": 0.04062635685698477,
"volume": 344.60387499877487,
"volume_molar": 14.823236012029051,
"formula_full": "K1 Rb1 In4 Au8",
"formula_reduced": "KRb(InAu2)4",
"formula_anonymous": "ABC4D8",
"energy": -43.09881094,
"energy_per_atom": -3.078486495714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.09881094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.550000Z",
"spacegroup": 97
},
{
"id": "mp-22960",
"created_at": "2022-09-04T14:39:08.858068Z",
"structure_string": "Yb2 Cu2 Bi2\n1.0\n2.297943 -3.980154 0.000000\n2.297943 3.980154 0.000000\n0.000000 0.000000 8.010399\nYb Cu Bi\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"Cu",
"Bi"
],
"chemical_system": "Bi-Cu-Yb",
"density": 10.098764714355523,
"density_atomic": 0.04094755526874576,
"volume": 146.52889435330098,
"volume_molar": 14.706960453379127,
"formula_full": "Yb2 Cu2 Bi2",
"formula_reduced": "YbCuBi",
"formula_anonymous": "ABC",
"energy": -22.02887723,
"energy_per_atom": -3.671479538333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.02887723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030924,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.903000Z",
"spacegroup": 194
},
{
"id": "mp-1407214",
"created_at": "2022-09-04T14:39:08.885230Z",
"structure_string": "Mg2 V4 S8\n1.0\n-3.548791 3.548791 5.327108\n3.548791 -3.548791 5.327108\n3.548791 3.548791 -5.327108\nMg V S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.875000 0.125000 0.250000 V\n0.375000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.875000 0.125000 0.750000 V\n0.658559 0.894619 0.763940 S\n0.105381 0.869321 0.763940 S\n0.105381 0.341441 0.236060 S\n0.091441 0.355381 0.736060 S\n0.619321 0.355381 0.263940 S\n0.644619 0.380679 0.736060 S\n0.130679 0.894619 0.236060 S\n0.644619 0.908559 0.263940 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"V",
"S"
],
"chemical_system": "Mg-S-V",
"density": 3.1489502234999316,
"density_atomic": 0.05216938254217909,
"volume": 268.3566359766854,
"volume_molar": 11.543438826654855,
"formula_full": "Mg2 V4 S8",
"formula_reduced": "Mg(VS2)2",
"formula_anonymous": "AB2C4",
"energy": -90.44465224,
"energy_per_atom": -6.460332302857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.42065224,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0186985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.737000Z",
"spacegroup": 141
},
{
"id": "mp-1018023",
"created_at": "2022-09-04T14:39:08.879980Z",
"structure_string": "Mn3 Sn1\n1.0\n0.000000 3.060496 3.060496\n3.060496 0.000000 3.060496\n3.060496 3.060496 0.000000\nMn Sn\n3 1\ndirect\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"Sn"
],
"chemical_system": "Mn-Sn",
"density": 8.211711580525195,
"density_atomic": 0.06976772264630576,
"volume": 57.33310259069782,
"volume_molar": 8.631700350217574,
"formula_full": "Mn3 Sn1",
"formula_reduced": "Mn3Sn",
"formula_anonymous": "AB3",
"energy": -30.60331277,
"energy_per_atom": -7.6508281925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.60331277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1389367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.079000Z",
"spacegroup": 225
},
{
"id": "mp-2531",
"created_at": "2022-09-04T14:39:08.882870Z",
"structure_string": "Er4 Co34\n1.0\n4.134689 -7.161491 0.000000\n4.134689 7.161491 0.000000\n0.000000 0.000000 8.074812\nEr Co\n4 34\ndirect\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.328172 0.954311 0.250000 Co\n0.373861 0.328172 0.750000 Co\n0.954311 0.626139 0.750000 Co\n0.045689 0.373861 0.250000 Co\n0.626139 0.671828 0.250000 Co\n0.373861 0.045689 0.750000 Co\n0.671828 0.626139 0.750000 Co\n0.671828 0.045689 0.750000 Co\n0.954311 0.328172 0.750000 Co\n0.045689 0.671828 0.250000 Co\n0.626139 0.954311 0.250000 Co\n0.328172 0.373861 0.250000 Co\n0.166498 0.332996 0.977583 Co\n0.833502 0.166498 0.477583 Co\n0.332996 0.166498 0.477583 Co\n0.667004 0.833502 0.977583 Co\n0.166498 0.833502 0.977583 Co\n0.833502 0.667004 0.022417 Co\n0.833502 0.166498 0.022417 Co\n0.833502 0.667004 0.477583 Co\n0.332996 0.166498 0.022417 Co\n0.667004 0.833502 0.522417 Co\n0.166498 0.332996 0.522417 Co\n0.166498 0.833502 0.522417 Co\n0.333333 0.666667 0.106280 Co\n0.666667 0.333333 0.606280 Co\n0.666667 0.333333 0.893720 Co\n0.333333 0.666667 0.393720 Co\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Er",
"Co"
],
"chemical_system": "Co-Er",
"density": 9.281135182242584,
"density_atomic": 0.07946481598628438,
"volume": 478.1990561276678,
"volume_molar": 7.578373756052516,
"formula_full": "Er4 Co34",
"formula_reduced": "Er2Co17",
"formula_anonymous": "A2B17",
"energy": -264.00406372,
"energy_per_atom": -6.947475361052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.00406372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.3834843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.045000Z",
"spacegroup": 194
}
]
}