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{
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{
"id": "mp-1074957",
"created_at": "2022-09-04T14:40:22.216078Z",
"structure_string": "Mg6 Si8\n1.0\n6.048077 0.000000 0.000000\n-1.776577 6.415399 0.000000\n-1.935073 -2.916061 6.835486\nMg Si\n6 8\ndirect\n0.941431 0.612023 0.543130 Mg\n0.425319 0.734462 0.402803 Mg\n0.414710 0.075242 0.778186 Mg\n0.681161 0.773552 0.906046 Mg\n0.972039 0.023524 0.402003 Mg\n0.047918 0.260096 0.141236 Mg\n0.233548 0.413516 0.844232 Si\n0.152958 0.758225 0.948768 Si\n0.959081 0.639980 0.167277 Si\n0.545366 0.435893 0.135814 Si\n0.856839 0.071559 0.725144 Si\n0.618600 0.207239 0.514360 Si\n0.360344 0.419758 0.571077 Si\n0.537155 0.075199 0.166645 Si\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.3197615094038624,
"density_atomic": 0.0527858663416847,
"volume": 265.22251068832566,
"volume_molar": 11.40862351489787,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
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"energy": -51.152048570000005,
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"updated_at": "2021-11-28T01:35:02.415000Z",
"spacegroup": 1
},
{
"id": "mp-1229113",
"created_at": "2022-09-04T14:40:22.228191Z",
"structure_string": "Ag1 Bi1 Te3 Pb1\n1.0\n-2.242687 3.188496 6.701347\n2.242687 -3.188496 6.701347\n2.242687 3.188496 -6.701347\nAg Bi Te Pb\n1 1 3 1\ndirect\n0.999865 0.999865 0.000000 Ag\n0.328607 0.328607 0.000000 Bi\n0.493117 0.993117 0.500000 Te\n0.159364 0.659364 0.500000 Te\n0.846110 0.346110 0.500000 Te\n0.672939 0.672939 0.000000 Pb\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"Te",
"Pb"
],
"chemical_system": "Ag-Bi-Pb-Te",
"density": 7.8561043666591335,
"density_atomic": 0.03130218186649115,
"volume": 191.67992907302653,
"volume_molar": 19.238725229076366,
"formula_full": "Ag1 Bi1 Te3 Pb1",
"formula_reduced": "AgBiTe3Pb",
"formula_anonymous": "ABCD3",
"energy": -22.35396405,
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"energy_uncorrected": -21.08796405,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.455000Z",
"spacegroup": 44
},
{
"id": "mp-997042",
"created_at": "2022-09-04T14:40:22.238405Z",
"structure_string": "Tl2 Cu2 O4\n1.0\n5.485646 0.000000 0.000000\n0.000000 5.675069 0.000000\n0.000000 2.780402 5.158291\nTl Cu O\n2 2 4\ndirect\n0.750000 0.695265 0.140720 Tl\n0.250000 0.304735 0.859280 Tl\n0.250000 0.988130 0.505300 Cu\n0.750000 0.011870 0.494700 Cu\n0.000038 0.999981 0.713116 O\n0.999962 0.000019 0.286884 O\n0.500038 0.000019 0.286884 O\n0.499962 0.999981 0.713116 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tl",
"Cu",
"O"
],
"chemical_system": "Cu-O-Tl",
"density": 6.202852958944729,
"density_atomic": 0.049817877878406934,
"volume": 160.58492133137452,
"volume_molar": 12.0883125023883,
"formula_full": "Tl2 Cu2 O4",
"formula_reduced": "TlCuO2",
"formula_anonymous": "ABC2",
"energy": -40.3156404,
"energy_per_atom": -5.03945505,
"energy_above_hull": null,
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"energy_uncorrected": -37.5676404,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 5.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.479000Z",
"spacegroup": 11
},
{
"id": "mp-995195",
"created_at": "2022-09-04T14:40:22.240503Z",
"structure_string": "H2 C2\n1.0\n2.669109 -3.134663 0.000000\n2.669109 3.134663 0.000000\n0.000000 0.000000 2.470405\nH C\n2 2\ndirect\n0.233553 0.233553 0.250000 H\n0.766447 0.766447 0.750000 H\n0.438947 0.438947 0.250000 C\n0.561053 0.561053 0.750000 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.0458981387924484,
"density_atomic": 0.09676196307151567,
"volume": 41.338557766171455,
"volume_molar": 6.223665342081892,
"formula_full": "H2 C2",
"formula_reduced": "HC",
"formula_anonymous": "AB",
"energy": -25.18574733,
"energy_per_atom": -6.2964368325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -25.18574733,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.060000Z",
"spacegroup": 63
},
{
"id": "mp-1279456",
"created_at": "2022-09-04T14:40:22.250361Z",
"structure_string": "Li4 Co2 Ni2 O8\n1.0\n-5.125864 0.186236 0.003985\n2.075941 4.690411 0.003983\n0.004276 -0.006826 -5.779200\nLi Co Ni O\n4 2 2 8\ndirect\n0.999728 0.500266 0.750001 Li\n0.500007 0.999996 0.250001 Li\n0.500524 0.500138 0.998140 Li\n0.999856 0.999484 0.501861 Li\n0.499681 0.000311 0.749999 Co\n0.999977 0.500021 0.250000 Co\n0.999715 0.999889 0.996841 Ni\n0.500108 0.500287 0.503159 Ni\n0.222418 0.277579 0.249998 O\n0.736436 0.763566 0.750000 O\n0.777348 0.722656 0.249999 O\n0.264749 0.235258 0.750000 O\n0.234446 0.775345 0.998989 O\n0.724658 0.265557 0.501013 O\n0.763309 0.222958 0.997228 O\n0.277042 0.736688 0.502773 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.599033970411817,
"density_atomic": 0.11333054664344641,
"volume": 141.17994198279317,
"volume_molar": 5.313784269431337,
"formula_full": "Li4 Co2 Ni2 O8",
"formula_reduced": "Li2CoNiO4",
"formula_anonymous": "ABC2D4",
"energy": -97.93086869,
"energy_per_atom": -6.120679293125,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.836000Z",
"spacegroup": 21
},
{
"id": "mp-1147560",
"created_at": "2022-09-04T14:40:22.252576Z",
"structure_string": "K1 Y1 Cu2 O4\n1.0\n3.880632 0.000000 0.000000\n0.000000 3.880632 0.000000\n0.000000 0.000000 7.181065\nK Y Cu O\n1 1 2 4\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.722992 Cu\n0.500000 0.500000 0.277008 Cu\n0.000000 0.500000 0.700144 O\n0.500000 0.000000 0.700144 O\n0.000000 0.500000 0.299856 O\n0.500000 0.000000 0.299856 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"K",
"Y",
"Cu",
"O"
],
"chemical_system": "Cu-K-O-Y",
"density": 4.899746556596155,
"density_atomic": 0.07397691358691752,
"volume": 108.1418460449905,
"volume_molar": 8.140567736614775,
"formula_full": "K1 Y1 Cu2 O4",
"formula_reduced": "KY(CuO2)2",
"formula_anonymous": "ABC2D4",
"energy": -51.70274333,
"energy_per_atom": -6.46284291625,
"energy_above_hull": null,
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"energy_uncorrected": -48.95474333,
"band_gap": 0.0,
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"total_magnetization": 0.000912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.809000Z",
"spacegroup": 123
},
{
"id": "mp-1205189",
"created_at": "2022-09-04T14:40:22.253551Z",
"structure_string": "Dy22 Cd90\n1.0\n0.000000 10.888101 10.888101\n10.888101 0.000000 10.888101\n10.888101 10.888101 0.000000\nDy Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Dy\n0.013674 0.333585 0.639067 Dy\n0.013674 0.013674 0.639067 Dy\n0.333585 0.013674 0.639067 Dy\n0.013674 0.639067 0.333585 Dy\n0.333585 0.639067 0.013674 Dy\n0.013674 0.639067 0.013674 Dy\n0.639067 0.013674 0.013674 Dy\n0.639067 0.333585 0.013674 Dy\n0.639067 0.013674 0.333585 Dy\n0.333585 0.013674 0.013674 Dy\n0.013674 0.013674 0.333585 Dy\n0.013674 0.333585 0.013674 Dy\n0.250000 0.250000 0.250000 Dy\n0.406370 0.406370 0.780891 Dy\n0.406370 0.780891 0.406370 Dy\n0.780891 0.406370 0.406370 Dy\n0.406370 0.406370 0.406370 Dy\n0.662070 0.662070 0.013791 Dy\n0.662070 0.013791 0.662070 Dy\n0.013791 0.662070 0.662070 Dy\n0.662070 0.662070 0.662070 Dy\n0.083344 0.083344 0.749968 Cd\n0.083344 0.749968 0.083344 Cd\n0.749968 0.083344 0.083344 Cd\n0.083344 0.083344 0.083344 Cd\n0.913331 0.913331 0.260008 Cd\n0.913331 0.260008 0.913331 Cd\n0.260008 0.913331 0.913331 Cd\n0.913331 0.913331 0.913331 Cd\n0.156286 0.156286 0.843714 Cd\n0.843714 0.156286 0.843714 Cd\n0.156286 0.843714 0.843714 Cd\n0.843714 0.843714 0.156286 Cd\n0.156286 0.843714 0.156286 Cd\n0.843714 0.156286 0.156286 Cd\n0.390720 0.200847 0.017713 Cd\n0.390720 0.390720 0.017713 Cd\n0.200847 0.390720 0.017713 Cd\n0.390720 0.017713 0.200847 Cd\n0.200847 0.017713 0.390720 Cd\n0.390720 0.017713 0.390720 Cd\n0.017713 0.390720 0.390720 Cd\n0.017713 0.200847 0.390720 Cd\n0.017713 0.390720 0.200847 Cd\n0.200847 0.390720 0.390720 Cd\n0.390720 0.390720 0.200847 Cd\n0.390720 0.200847 0.390720 Cd\n0.163355 0.163355 0.509935 Cd\n0.163355 0.509935 0.163355 Cd\n0.509935 0.163355 0.163355 Cd\n0.163355 0.163355 0.163355 Cd\n0.263210 0.611481 0.862098 Cd\n0.263210 0.263210 0.862098 Cd\n0.611481 0.263210 0.862098 Cd\n0.263210 0.862098 0.611481 Cd\n0.611481 0.862098 0.263210 Cd\n0.263210 0.862098 0.263210 Cd\n0.862098 0.263210 0.263210 Cd\n0.862098 0.611481 0.263210 Cd\n0.862098 0.263210 0.611481 Cd\n0.611481 0.263210 0.263210 Cd\n0.263210 0.263210 0.611481 Cd\n0.263210 0.611481 0.263210 Cd\n0.500000 0.500000 0.500000 Cd\n0.640543 0.450136 0.268777 Cd\n0.640543 0.640543 0.268777 Cd\n0.450136 0.640543 0.268777 Cd\n0.640543 0.268777 0.450136 Cd\n0.450136 0.268777 0.640543 Cd\n0.640543 0.268777 0.640543 Cd\n0.268777 0.640543 0.640543 Cd\n0.268777 0.450136 0.640543 Cd\n0.268777 0.640543 0.450136 Cd\n0.450136 0.640543 0.640543 Cd\n0.640543 0.640543 0.450136 Cd\n0.640543 0.450136 0.640543 Cd\n0.512502 0.833598 0.141397 Cd\n0.512502 0.512502 0.141397 Cd\n0.833598 0.512502 0.141397 Cd\n0.512502 0.141397 0.833598 Cd\n0.833598 0.141397 0.512502 Cd\n0.512502 0.141397 0.512502 Cd\n0.141397 0.512502 0.512502 Cd\n0.141397 0.833598 0.512502 Cd\n0.141397 0.512502 0.833598 Cd\n0.833598 0.512502 0.512502 Cd\n0.512502 0.512502 0.833598 Cd\n0.512502 0.833598 0.512502 Cd\n0.750000 0.750000 0.750000 Cd\n0.830061 0.830061 0.509817 Cd\n0.830061 0.509817 0.830061 Cd\n0.509817 0.830061 0.830061 Cd\n0.830061 0.830061 0.830061 Cd\n0.911445 0.911445 0.588555 Cd\n0.588555 0.911445 0.588555 Cd\n0.911445 0.588555 0.588555 Cd\n0.588555 0.588555 0.911445 Cd\n0.911445 0.588555 0.911445 Cd\n0.588555 0.911445 0.911445 Cd\n0.763994 0.067471 0.404541 Cd\n0.763994 0.763994 0.404541 Cd\n0.067471 0.763994 0.404541 Cd\n0.763994 0.404541 0.067471 Cd\n0.067471 0.404541 0.763994 Cd\n0.763994 0.404541 0.763994 Cd\n0.404541 0.763994 0.763994 Cd\n0.404541 0.067471 0.763994 Cd\n0.404541 0.763994 0.067471 Cd\n0.067471 0.763994 0.763994 Cd\n0.763994 0.763994 0.067471 Cd\n0.763994 0.067471 0.763994 Cd\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Dy",
"Cd"
],
"chemical_system": "Cd-Dy",
"density": 8.807025476575246,
"density_atomic": 0.04338420110516528,
"volume": 2581.5849352280775,
"volume_molar": 13.88095344985622,
"formula_full": "Dy22 Cd90",
"formula_reduced": "Dy11Cd45",
"formula_anonymous": "A11B45",
"energy": -210.1697976,
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"updated_at": "2021-11-28T01:35:06.578000Z",
"spacegroup": 216
},
{
"id": "mp-765613",
"created_at": "2022-09-04T14:40:22.254650Z",
"structure_string": "Li4 Cu12 O12\n1.0\n-1.982974 1.982974 18.405904\n1.982974 -1.982974 18.405904\n1.982974 1.982974 -18.405904\nLi Cu O\n4 12 12\ndirect\n0.811024 0.811024 0.000000 Li\n0.560665 0.560665 0.000000 Li\n0.439335 0.439335 0.000000 Li\n0.188976 0.188976 0.000000 Li\n0.624920 0.124920 0.500000 Cu\n0.124920 0.624920 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.375080 0.875080 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.072858 0.072858 0.000000 Cu\n0.927142 0.927142 0.000000 Cu\n0.676629 0.676629 0.000000 Cu\n0.323371 0.323371 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.875080 0.375080 0.500000 Cu\n0.324432 0.824432 0.500000 O\n0.425592 0.925592 0.500000 O\n0.574408 0.074408 0.500000 O\n0.175568 0.675568 0.500000 O\n0.000000 0.000000 0.000000 O\n0.753675 0.753675 0.000000 O\n0.500000 0.500000 0.000000 O\n0.246325 0.246325 0.000000 O\n0.074408 0.574408 0.500000 O\n0.925592 0.425592 0.500000 O\n0.675568 0.175568 0.500000 O\n0.824432 0.324432 0.500000 O\n",
"nsites": 28,
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"elements": [
"Li",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O",
"density": 5.634377594767793,
"density_atomic": 0.09671789762113667,
"volume": 289.5017436140061,
"volume_molar": 6.226500893960629,
"formula_full": "Li4 Cu12 O12",
"formula_reduced": "Li(CuO)3",
"formula_anonymous": "AB3C3",
"energy": -147.43542293,
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"updated_at": "2021-11-28T01:34:51.042000Z",
"spacegroup": 139
},
{
"id": "mp-1229296",
"created_at": "2022-09-04T14:40:22.265364Z",
"structure_string": "Cd2 Fe3 Cu10 Sn5 Se20\n1.0\n0.000000 5.704968 20.609580\n4.115930 0.000000 20.609580\n4.115930 5.704968 0.000000\nCd Fe Cu Sn Se\n2 3 10 5 20\ndirect\n0.601300 0.999310 0.000690 Cd\n0.000690 0.398700 0.601300 Cd\n0.399644 0.798811 0.201189 Fe\n0.798814 0.201186 0.798814 Fe\n0.201189 0.600356 0.399644 Fe\n0.250195 0.650249 0.849705 Cu\n0.849705 0.249851 0.250195 Cu\n0.450914 0.845945 0.648996 Cu\n0.648996 0.054145 0.450914 Cu\n0.049873 0.450127 0.049873 Cu\n0.750149 0.150295 0.349751 Cu\n0.349751 0.749805 0.750149 Cu\n0.945855 0.351004 0.154055 Cu\n0.154055 0.549086 0.945855 Cu\n0.549873 0.950127 0.549873 Cu\n0.299993 0.700007 0.299993 Sn\n0.896088 0.299869 0.700131 Sn\n0.499050 0.896424 0.103576 Sn\n0.700131 0.103912 0.896088 Sn\n0.103576 0.500950 0.499050 Sn\n0.887913 0.020273 0.979727 Se\n0.288291 0.421130 0.578870 Se\n0.688587 0.807714 0.192286 Se\n0.088988 0.206760 0.793240 Se\n0.487004 0.619691 0.380309 Se\n0.793240 0.911012 0.088988 Se\n0.192286 0.311413 0.688587 Se\n0.578870 0.711709 0.288291 Se\n0.979727 0.112087 0.887913 Se\n0.380309 0.512996 0.487004 Se\n0.202836 0.398563 0.109405 Se\n0.601437 0.797164 0.710804 Se\n0.036549 0.161819 0.301634 Se\n0.435032 0.564968 0.899066 Se\n0.838181 0.963451 0.500002 Se\n0.710804 0.890595 0.601437 Se\n0.109405 0.289196 0.202836 Se\n0.500002 0.698366 0.838181 Se\n0.899066 0.100934 0.435032 Se\n0.301634 0.499998 0.036549 Se\n",
"nsites": 40,
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"elements": [
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"Cu",
"Sn",
"Se"
],
"chemical_system": "Cd-Cu-Fe-Se-Sn",
"density": 5.491053695969106,
"density_atomic": 0.04132755013629993,
"volume": 967.8773570675829,
"volume_molar": 14.571734206694412,
"formula_full": "Cd2 Fe3 Cu10 Sn5 Se20",
"formula_reduced": "Cd2Fe3Cu10(SnSe4)5",
"formula_anonymous": "A2B3C5D10E20",
"energy": -179.37109372999998,
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