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=157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=155",
"results": [
{
"id": "mp-1095516",
"created_at": "2022-09-04T14:39:11.467834Z",
"structure_string": "K2 Fe4 Se6\n1.0\n4.555083 -5.716603 0.000000\n4.555083 5.716603 0.000000\n0.000000 0.000000 5.359461\nK Fe Se\n2 4 6\ndirect\n0.333579 0.666421 0.750000 K\n0.666421 0.333579 0.250000 K\n0.143615 0.143615 0.000000 Fe\n0.143615 0.143615 0.500000 Fe\n0.856385 0.856385 0.000000 Fe\n0.856385 0.856385 0.500000 Fe\n0.881621 0.118379 0.750000 Se\n0.118379 0.881621 0.250000 Se\n0.395786 0.170371 0.750000 Se\n0.170371 0.395786 0.250000 Se\n0.604214 0.829629 0.250000 Se\n0.829629 0.604214 0.750000 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Fe",
"Se"
],
"chemical_system": "Fe-K-Se",
"density": 4.612686560135475,
"density_atomic": 0.04299280764998677,
"volume": 279.11645356345304,
"volume_molar": 14.00732143159265,
"formula_full": "K2 Fe4 Se6",
"formula_reduced": "KFe2Se3",
"formula_anonymous": "AB2C3",
"energy": -65.89770951999999,
"energy_per_atom": -5.491475793333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.06570952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.64511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.948000Z",
"spacegroup": 63
},
{
"id": "mp-728300",
"created_at": "2022-09-04T14:39:11.474558Z",
"structure_string": "S8 N16 O24\n1.0\n7.736456 0.000000 0.000000\n0.000000 7.999116 0.000000\n0.000000 0.000000 14.857496\nS N O\n8 16 24\ndirect\n0.619471 0.150577 0.140158 S\n0.119471 0.349423 0.859842 S\n0.380529 0.650577 0.359842 S\n0.880529 0.849423 0.640158 S\n0.380529 0.849423 0.859842 S\n0.880529 0.650577 0.140158 S\n0.619471 0.349423 0.640158 S\n0.119471 0.150577 0.359842 S\n0.134575 0.137625 0.081125 N\n0.634575 0.362375 0.918875 N\n0.865425 0.637625 0.418875 N\n0.365425 0.862375 0.581125 N\n0.865425 0.862375 0.918875 N\n0.365425 0.637625 0.081125 N\n0.134575 0.362375 0.581125 N\n0.634575 0.137625 0.418875 N\n0.508188 0.983973 0.172318 N\n0.008188 0.516027 0.827682 N\n0.491812 0.483973 0.327682 N\n0.991812 0.016027 0.672318 N\n0.491812 0.016027 0.827682 N\n0.991812 0.483973 0.172318 N\n0.508188 0.516027 0.672318 N\n0.008188 0.983973 0.327682 N\n0.726444 0.201975 0.216925 O\n0.226444 0.298025 0.783075 O\n0.273556 0.701975 0.283075 O\n0.773556 0.798025 0.716925 O\n0.273556 0.798025 0.783075 O\n0.773556 0.701975 0.216925 O\n0.726444 0.298025 0.716925 O\n0.226444 0.201975 0.283075 O\n0.489941 0.275373 0.114619 O\n0.989941 0.224627 0.885381 O\n0.510059 0.775373 0.385381 O\n0.010059 0.724627 0.614619 O\n0.510059 0.724627 0.885381 O\n0.010059 0.775373 0.114619 O\n0.489941 0.224627 0.614619 O\n0.989941 0.275373 0.385381 O\n0.723862 0.095768 0.062600 O\n0.223862 0.404232 0.937400 O\n0.276138 0.595768 0.437400 O\n0.776138 0.904232 0.562600 O\n0.276138 0.904232 0.937400 O\n0.776138 0.595768 0.062600 O\n0.723862 0.404232 0.562600 O\n0.223862 0.095768 0.437400 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"S",
"N",
"O"
],
"chemical_system": "N-O-S",
"density": 1.5614967384530254,
"density_atomic": 0.05220493515799734,
"volume": 919.4533017755664,
"volume_molar": 11.535577511540039,
"formula_full": "S8 N16 O24",
"formula_reduced": "SN2O3",
"formula_anonymous": "AB2C3",
"energy": -253.61089503,
"energy_per_atom": -5.283560313125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.12289503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.001156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.325000Z",
"spacegroup": 61
},
{
"id": "mp-1222234",
"created_at": "2022-09-04T14:39:11.485559Z",
"structure_string": "Mn4 Fe1 S5\n1.0\n1.790199 5.910917 0.000000\n-1.790199 5.910917 0.000000\n0.000000 4.350510 7.554227\nMn Fe S\n4 1 5\ndirect\n0.602483 0.602483 0.600249 Mn\n0.201161 0.201161 0.193606 Mn\n0.798839 0.798839 0.806394 Mn\n0.397517 0.397517 0.399751 Mn\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 S\n0.596107 0.596107 0.100174 S\n0.199058 0.199058 0.704581 S\n0.800942 0.800942 0.295419 S\n0.403893 0.403893 0.899826 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"S"
],
"chemical_system": "Fe-Mn-S",
"density": 4.527744026534428,
"density_atomic": 0.06254949418371485,
"volume": 159.8733951489501,
"volume_molar": 9.627800893660787,
"formula_full": "Mn4 Fe1 S5",
"formula_reduced": "Mn4FeS5",
"formula_anonymous": "AB4C5",
"energy": -72.38815496,
"energy_per_atom": -7.238815495999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.87315496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0629438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.185000Z",
"spacegroup": 12
},
{
"id": "mp-1098280",
"created_at": "2022-09-04T14:39:11.486737Z",
"structure_string": "Rb1 Mg6 Si1\n1.0\n3.474083 -7.036160 0.000000\n3.474083 7.036160 0.000000\n0.000000 0.000000 4.564173\nRb Mg Si\n1 6 1\ndirect\n0.308690 0.691310 0.500000 Rb\n0.164626 0.266422 0.000000 Mg\n0.733578 0.835374 0.000000 Mg\n0.672593 0.327407 0.000000 Mg\n0.328675 0.148285 0.500000 Mg\n0.851715 0.671325 0.500000 Mg\n0.826156 0.173844 0.500000 Mg\n0.113966 0.886034 0.000000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Si"
],
"chemical_system": "Mg-Rb-Si",
"density": 1.9302924805128134,
"density_atomic": 0.035852710732371416,
"volume": 223.1351503577329,
"volume_molar": 16.7968910494754,
"formula_full": "Rb1 Mg6 Si1",
"formula_reduced": "RbMg6Si",
"formula_anonymous": "ABC6",
"energy": -14.09226541,
"energy_per_atom": -1.76153317625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.16326541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.994000Z",
"spacegroup": 38
},
{
"id": "mp-7471",
"created_at": "2022-09-04T14:39:11.511882Z",
"structure_string": "Li12 Au4 O12\n1.0\n9.257435 0.000000 0.000000\n0.000000 9.257435 0.000000\n0.000000 0.000000 3.641073\nLi Au O\n12 4 12\ndirect\n0.141487 0.592438 0.000000 Li\n0.092438 0.358513 0.500000 Li\n0.907562 0.641487 0.500000 Li\n0.858513 0.407562 0.000000 Li\n0.358513 0.092438 0.500000 Li\n0.641487 0.907562 0.500000 Li\n0.592438 0.141487 0.000000 Li\n0.407562 0.858513 0.000000 Li\n0.166545 0.166545 0.000000 Li\n0.666545 0.333455 0.500000 Li\n0.333455 0.666545 0.500000 Li\n0.833455 0.833455 0.000000 Li\n0.618178 0.618178 0.000000 Au\n0.881822 0.118178 0.500000 Au\n0.381822 0.381822 0.000000 Au\n0.118178 0.881822 0.500000 Au\n0.106785 0.106785 0.500000 O\n0.893215 0.893215 0.500000 O\n0.393215 0.606785 0.000000 O\n0.606785 0.393215 0.000000 O\n0.380942 0.163344 0.000000 O\n0.663344 0.119058 0.500000 O\n0.336656 0.880942 0.500000 O\n0.619058 0.836656 0.000000 O\n0.119058 0.663344 0.500000 O\n0.880942 0.336656 0.500000 O\n0.163344 0.380942 0.000000 O\n0.836656 0.619058 0.000000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Au",
"O"
],
"chemical_system": "Au-Li-O",
"density": 5.657614493446098,
"density_atomic": 0.0897319906394409,
"volume": 312.0403303266611,
"volume_molar": 6.711252828657321,
"formula_full": "Li12 Au4 O12",
"formula_reduced": "Li3AuO3",
"formula_anonymous": "AB3C3",
"energy": -142.17034523,
"energy_per_atom": -5.0775123296428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.92634523,
"band_gap": 1.7026,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006805,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.271000Z",
"spacegroup": 136
},
{
"id": "mp-1019605",
"created_at": "2022-09-04T14:39:11.490116Z",
"structure_string": "Cs8 Ba12 P16 O56\n1.0\n9.129522 0.000000 0.000000\n0.000000 9.789932 0.000000\n0.000000 0.000000 19.050963\nCs Ba P O\n8 12 16 56\ndirect\n0.731396 0.166943 0.329387 Cs\n0.768604 0.833057 0.829387 Cs\n0.231396 0.333057 0.670613 Cs\n0.268604 0.666943 0.170613 Cs\n0.918004 0.308347 0.128523 Cs\n0.581996 0.691653 0.628523 Cs\n0.418004 0.191653 0.871477 Cs\n0.081996 0.808347 0.371477 Cs\n0.435395 0.030544 0.492986 Ba\n0.064605 0.969456 0.992986 Ba\n0.935395 0.469456 0.507014 Ba\n0.564605 0.530544 0.007014 Ba\n0.584222 0.649538 0.384558 Ba\n0.915778 0.350462 0.884558 Ba\n0.084222 0.850462 0.615442 Ba\n0.415778 0.149538 0.115442 Ba\n0.249068 0.331125 0.337809 Ba\n0.250932 0.668875 0.837809 Ba\n0.749068 0.168875 0.662191 Ba\n0.750932 0.831125 0.162191 Ba\n0.786793 0.909653 0.495103 P\n0.713207 0.090347 0.995103 P\n0.286793 0.590347 0.504897 P\n0.213207 0.409653 0.004897 P\n0.519068 0.372205 0.509961 P\n0.980932 0.627795 0.009961 P\n0.019068 0.127795 0.490039 P\n0.480932 0.872205 0.990039 P\n0.879106 0.544642 0.294998 P\n0.620894 0.455358 0.794998 P\n0.379106 0.955358 0.705002 P\n0.120894 0.044642 0.205002 P\n0.603610 0.458745 0.214433 P\n0.896390 0.541255 0.714433 P\n0.103610 0.041255 0.785567 P\n0.396390 0.958745 0.285567 P\n0.144427 0.025718 0.500719 O\n0.355573 0.974282 0.000719 O\n0.644427 0.474282 0.499281 O\n0.855573 0.525718 0.999281 O\n0.667445 0.889601 0.439259 O\n0.832555 0.110399 0.939259 O\n0.167445 0.610399 0.560741 O\n0.332555 0.389601 0.060741 O\n0.723953 0.964136 0.564322 O\n0.776047 0.035864 0.064322 O\n0.223953 0.535864 0.435678 O\n0.276047 0.464136 0.935678 O\n0.545401 0.265952 0.567638 O\n0.954599 0.734048 0.067638 O\n0.045401 0.234048 0.432362 O\n0.454599 0.765952 0.932362 O\n0.383063 0.465462 0.541046 O\n0.116937 0.534538 0.041046 O\n0.883063 0.034538 0.458954 O\n0.616937 0.965462 0.958954 O\n0.466239 0.304809 0.441689 O\n0.033761 0.695191 0.941689 O\n0.966239 0.195191 0.558311 O\n0.533761 0.804809 0.058311 O\n0.493486 0.485183 0.274253 O\n0.006514 0.514817 0.774253 O\n0.993486 0.014817 0.725747 O\n0.506514 0.985183 0.225747 O\n0.587249 0.318324 0.180862 O\n0.912751 0.681676 0.680862 O\n0.087249 0.181676 0.819138 O\n0.412751 0.818324 0.319138 O\n0.613248 0.575277 0.160622 O\n0.886752 0.424723 0.660622 O\n0.113247 0.924723 0.839378 O\n0.386752 0.075277 0.339378 O\n0.768136 0.442179 0.251136 O\n0.731864 0.557821 0.751136 O\n0.268136 0.057821 0.748864 O\n0.231864 0.942179 0.248864 O\n0.851871 0.509802 0.372760 O\n0.648129 0.490198 0.872760 O\n0.351871 0.990198 0.627240 O\n0.148129 0.009802 0.127240 O\n0.825026 0.690407 0.279366 O\n0.674974 0.309593 0.779366 O\n0.325026 0.809593 0.720634 O\n0.174974 0.190407 0.220634 O\n0.032972 0.509645 0.269626 O\n0.467028 0.490355 0.769626 O\n0.532972 0.990355 0.730374 O\n0.967028 0.009645 0.230374 O\n0.887040 0.785799 0.504836 O\n0.612960 0.214201 0.004836 O\n0.387040 0.714201 0.495164 O\n0.112960 0.285799 0.995164 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Cs",
"Ba",
"P",
"O"
],
"chemical_system": "Ba-Cs-O-P",
"density": 4.001065991522453,
"density_atomic": 0.05403102159169568,
"volume": 1702.7255322919896,
"volume_molar": 11.145709599030747,
"formula_full": "Cs8 Ba12 P16 O56",
"formula_reduced": "Cs2Ba3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -673.96103076,
"energy_per_atom": -7.3256633778260865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -635.48903076,
"band_gap": 4.9663,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.206000Z",
"spacegroup": 19
},
{
"id": "mp-1225433",
"created_at": "2022-09-04T14:39:11.490818Z",
"structure_string": "Eu2 Ge3 Au1\n1.0\n-2.193844 -3.802364 0.000000\n-2.196854 3.804102 0.000000\n0.000000 0.000000 -8.724132\nEu Ge Au\n2 3 1\ndirect\n0.999993 0.999982 0.004930 Eu\n0.999993 0.999982 0.495070 Eu\n0.333250 0.666638 0.750000 Ge\n0.666474 0.333323 0.250000 Ge\n0.666650 0.333347 0.750000 Ge\n0.333440 0.666727 0.250000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Eu",
"Ge",
"Au"
],
"chemical_system": "Au-Eu-Ge",
"density": 8.193270797013003,
"density_atomic": 0.04118533388389982,
"volume": 145.68292725060368,
"volume_molar": 14.62205157053292,
"formula_full": "Eu2 Ge3 Au1",
"formula_reduced": "Eu2Ge3Au",
"formula_anonymous": "AB2C3",
"energy": -41.28829913,
"energy_per_atom": -6.881383188333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.28829913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9000856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.995000Z",
"spacegroup": 187
},
{
"id": "mp-559037",
"created_at": "2022-09-04T14:39:11.494604Z",
"structure_string": "Rb6 Nb12 S2 Br34\n1.0\n9.690396 8.912235 0.000000\n-9.690396 8.912235 0.000000\n0.000000 0.215757 9.593443\nRb Nb S Br\n6 12 2 34\ndirect\n0.167973 0.274562 0.832157 Rb\n0.544550 0.455450 0.750000 Rb\n0.274562 0.167973 0.332157 Rb\n0.725438 0.832027 0.667843 Rb\n0.455450 0.544550 0.250000 Rb\n0.832027 0.725438 0.167843 Rb\n0.301369 0.947413 0.738115 Nb\n0.382619 0.760086 0.856373 Nb\n0.803637 0.164250 0.019749 Nb\n0.617381 0.239914 0.143627 Nb\n0.835750 0.196363 0.480251 Nb\n0.164250 0.803637 0.519749 Nb\n0.760086 0.382619 0.356373 Nb\n0.239914 0.617381 0.643627 Nb\n0.947413 0.301369 0.238115 Nb\n0.052587 0.698631 0.761885 Nb\n0.196363 0.835750 0.980251 Nb\n0.698631 0.052587 0.261885 Nb\n0.777443 0.222557 0.250000 S\n0.222557 0.777443 0.750000 S\n0.640716 0.201224 0.880739 Br\n0.434872 0.309443 0.062190 Br\n0.881543 0.118457 0.750000 Br\n0.031127 0.255206 0.476693 Br\n0.489367 0.935008 0.816423 Br\n0.690557 0.565128 0.437810 Br\n0.438223 0.688966 0.604566 Br\n0.144362 0.362913 0.165613 Br\n0.349783 0.900911 0.474627 Br\n0.561777 0.311034 0.395434 Br\n0.362913 0.144362 0.665613 Br\n0.873052 0.009886 0.389506 Br\n0.900911 0.349783 0.974627 Br\n0.009886 0.873052 0.889506 Br\n0.118457 0.881543 0.250000 Br\n0.688966 0.438223 0.104566 Br\n0.064992 0.510633 0.683577 Br\n0.565128 0.690557 0.937810 Br\n0.255206 0.031127 0.976693 Br\n0.099089 0.650217 0.025373 Br\n0.990114 0.126948 0.110494 Br\n0.126948 0.990114 0.610494 Br\n0.650217 0.099089 0.525373 Br\n0.311034 0.561777 0.895434 Br\n0.201224 0.640716 0.380739 Br\n0.510633 0.064992 0.183577 Br\n0.309443 0.434872 0.562190 Br\n0.359284 0.798776 0.119261 Br\n0.968873 0.744794 0.523307 Br\n0.798776 0.359284 0.619261 Br\n0.855638 0.637087 0.834387 Br\n0.744794 0.968873 0.023307 Br\n0.935008 0.489367 0.316423 Br\n0.637087 0.855638 0.334387 Br\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"S",
"Br"
],
"chemical_system": "Br-Nb-Rb-S",
"density": 4.417862098842893,
"density_atomic": 0.0325882553131158,
"volume": 1657.0386932701674,
"volume_molar": 18.4794819548878,
"formula_full": "Rb6 Nb12 S2 Br34",
"formula_reduced": "Rb3Nb6SBr17",
"formula_anonymous": "AB3C6D17",
"energy": -272.41802418,
"energy_per_atom": -5.044778225555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.25602418,
"band_gap": 0.5826,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.241000Z",
"spacegroup": 15
},
{
"id": "mp-1184781",
"created_at": "2022-09-04T14:39:11.496521Z",
"structure_string": "In1 Ge3\n1.0\n-2.134008 2.134008 4.813732\n2.134008 -2.134008 4.813732\n2.134008 2.134008 -4.813732\nIn Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 In\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"In",
"Ge"
],
"chemical_system": "Ge-In",
"density": 6.301116567996549,
"density_atomic": 0.045616924944859596,
"volume": 87.68675233666195,
"volume_molar": 13.20154913396593,
"formula_full": "In1 Ge3",
"formula_reduced": "InGe3",
"formula_anonymous": "AB3",
"energy": -15.50888602,
"energy_per_atom": -3.877221505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.50888602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.598000Z",
"spacegroup": 139
},
{
"id": "mp-1201579",
"created_at": "2022-09-04T14:39:11.504845Z",
"structure_string": "Ba4 Fe4 Co4 Pb4 O20\n1.0\n4.030595 0.000000 0.000000\n0.000000 5.796612 0.000000\n0.000000 0.000000 21.285213\nBa Fe Co Pb O\n4 4 4 4 20\ndirect\n0.250000 0.509504 0.311831 Ba\n0.250000 0.009504 0.188169 Ba\n0.750000 0.490496 0.688169 Ba\n0.750000 0.990496 0.811831 Ba\n0.250000 0.499375 0.554531 Fe\n0.250000 0.999375 0.945469 Fe\n0.750000 0.500625 0.445469 Fe\n0.750000 0.000625 0.054531 Fe\n0.250000 0.989597 0.685565 Co\n0.250000 0.489597 0.814435 Co\n0.750000 0.010403 0.314435 Co\n0.750000 0.510403 0.185565 Co\n0.250000 0.011435 0.427901 Pb\n0.250000 0.511435 0.072099 Pb\n0.750000 0.988565 0.572099 Pb\n0.750000 0.488565 0.927901 Pb\n0.750000 0.989396 0.677956 O\n0.750000 0.489396 0.822044 O\n0.250000 0.010604 0.322044 O\n0.250000 0.510604 0.177956 O\n0.250000 0.730893 0.752837 O\n0.250000 0.230893 0.747163 O\n0.750000 0.269107 0.247163 O\n0.750000 0.769107 0.252837 O\n0.250000 0.233783 0.606573 O\n0.250000 0.733783 0.893427 O\n0.750000 0.766217 0.393427 O\n0.750000 0.266217 0.106573 O\n0.250000 0.756899 0.613365 O\n0.250000 0.256899 0.886635 O\n0.750000 0.243101 0.386635 O\n0.750000 0.743101 0.113365 O\n0.750000 0.521619 0.539925 O\n0.750000 0.021619 0.960075 O\n0.250000 0.478381 0.460075 O\n0.250000 0.978381 0.039925 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ba",
"Fe",
"Co",
"Pb",
"O"
],
"chemical_system": "Ba-Co-Fe-O-Pb",
"density": 7.203107276823215,
"density_atomic": 0.07239042175761999,
"volume": 497.30336038842813,
"volume_molar": 8.318974546333674,
"formula_full": "Ba4 Fe4 Co4 Pb4 O20",
"formula_reduced": "BaFeCoPbO5",
"formula_anonymous": "ABCDE5",
"energy": -249.03345332000004,
"energy_per_atom": -6.917595925555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.71745332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.2220123,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.373000Z",
"spacegroup": 62
},
{
"id": "mp-675126",
"created_at": "2022-09-04T14:39:11.506232Z",
"structure_string": "Fe2 C2 O6\n1.0\n5.233219 -0.635991 3.152313\n1.698522 3.840270 2.925216\n-0.130810 -0.454235 5.095694\nFe C O\n2 2 6\ndirect\n0.875654 0.208824 0.956695 Fe\n0.375654 0.456695 0.708824 Fe\n0.306083 0.145747 0.147371 C\n0.806083 0.647371 0.645747 C\n0.752885 0.120768 0.676688 O\n0.248064 0.853213 0.833241 O\n0.820314 0.779702 0.377751 O\n0.252885 0.176688 0.620768 O\n0.748064 0.333241 0.353213 O\n0.320314 0.877751 0.279702 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-O",
"density": 3.367376832783398,
"density_atomic": 0.08751892377378978,
"volume": 114.26100286432916,
"volume_molar": 6.880958426277534,
"formula_full": "Fe2 C2 O6",
"formula_reduced": "FeCO3",
"formula_anonymous": "ABC3",
"energy": -67.80641645,
"energy_per_atom": -6.780641645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.32841645,
"band_gap": 1.4102,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.507000Z",
"spacegroup": 9
},
{
"id": "mp-1179666",
"created_at": "2022-09-04T14:39:11.507720Z",
"structure_string": "Sn2 C4 S4 N4\n1.0\n5.791128 -1.363073 -5.446722\n-1.265978 4.997520 -2.408356\n-7.345026 1.730432 38.165641\nSn C S N\n2 4 4 4\ndirect\n0.027333 0.302991 0.817939 Sn\n0.972667 0.697009 0.182061 Sn\n0.169338 0.589753 0.902690 C\n0.830662 0.410247 0.097310 C\n0.834454 0.918627 0.890645 C\n0.165546 0.081373 0.109355 C\n0.995367 0.787736 0.885871 S\n0.925173 0.858947 0.800630 S\n0.074827 0.141053 0.199370 S\n0.004633 0.212264 0.114129 S\n0.118535 0.656637 0.324798 N\n0.024449 0.656618 0.282875 N\n0.975551 0.343382 0.717125 N\n0.881465 0.343363 0.675202 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sn",
"C",
"S",
"N"
],
"chemical_system": "C-N-S-Sn",
"density": 0.9169089197690244,
"density_atomic": 0.01645654709061921,
"volume": 850.7252416262021,
"volume_molar": 36.594193951128574,
"formula_full": "Sn2 C4 S4 N4",
"formula_reduced": "SnC2(SN)2",
"formula_anonymous": "AB2C2D2",
"energy": -79.49135941,
"energy_per_atom": -5.6779542435714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.03535941,
"band_gap": 0.1284999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0001262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.901000Z",
"spacegroup": 2
}
]
}