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{
"id": "mp-1094257",
"created_at": "2022-09-04T14:40:10.382826Z",
"structure_string": "Y1 Sn3\n1.0\n0.000000 3.820788 3.820788\n3.820788 0.000000 3.820788\n3.820788 3.820788 0.000000\nY Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n",
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{
"id": "mp-1042747",
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"structure_string": "Ni4 As8 O28\n1.0\n9.055673 0.000000 0.000000\n0.000000 6.906114 0.000000\n0.000000 2.035215 9.667460\nNi As O\n4 8 28\ndirect\n0.938192 0.217957 0.683469 Ni\n0.438192 0.782043 0.816531 Ni\n0.061808 0.782043 0.316531 Ni\n0.561808 0.217957 0.183469 Ni\n0.754811 0.596918 0.747879 As\n0.254811 0.403082 0.752121 As\n0.245189 0.403082 0.252121 As\n0.745189 0.596918 0.247879 As\n0.704382 0.953263 0.975996 As\n0.204382 0.046737 0.524004 As\n0.295618 0.046737 0.024004 As\n0.795618 0.953263 0.475996 As\n0.689833 0.157911 0.048926 O\n0.189833 0.842089 0.451074 O\n0.310167 0.842089 0.951074 O\n0.810167 0.157911 0.548926 O\n0.565487 0.630663 0.734962 O\n0.065487 0.369337 0.765038 O\n0.434513 0.369337 0.265038 O\n0.934513 0.630663 0.234962 O\n0.838767 0.641860 0.893880 O\n0.338767 0.358140 0.606120 O\n0.161233 0.358140 0.106120 O\n0.661233 0.641860 0.393880 O\n0.848670 0.742162 0.602425 O\n0.348670 0.257838 0.897575 O\n0.151330 0.257838 0.397575 O\n0.651330 0.742162 0.102425 O\n0.918668 0.960837 0.342075 O\n0.418668 0.039163 0.157925 O\n0.081332 0.039163 0.657925 O\n0.581332 0.960837 0.842075 O\n0.726024 0.355665 0.234129 O\n0.226024 0.644335 0.265871 O\n0.273976 0.644335 0.765871 O\n0.773976 0.355665 0.734129 O\n0.620806 0.952291 0.409550 O\n0.120806 0.047709 0.090450 O\n0.379194 0.047709 0.590450 O\n0.879194 0.952291 0.909550 O\n",
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"elements": [
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"formula_full": "Ni4 As8 O28",
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"spacegroup": 14
},
{
"id": "mp-1028076",
"created_at": "2022-09-04T14:40:33.333440Z",
"structure_string": "Mg14 Mn1 C1\n1.0\n6.226634 -0.000000 0.000000\n-3.113317 5.392422 -0.000000\n-0.000000 -0.000000 9.805711\nMg Mn C\n14 1 1\ndirect\n0.171690 0.835844 0.125000 Mg\n0.162296 0.831148 0.625000 Mg\n0.664156 0.328310 0.125000 Mg\n0.668852 0.337704 0.625000 Mg\n0.664156 0.835844 0.125000 Mg\n0.668852 0.831148 0.625000 Mg\n0.325679 0.174321 0.383388 Mg\n0.325679 0.174321 0.866612 Mg\n0.325679 0.651358 0.383388 Mg\n0.325679 0.651358 0.866612 Mg\n0.848642 0.174321 0.383388 Mg\n0.848642 0.174321 0.866612 Mg\n0.833333 0.666667 0.370678 Mg\n0.833333 0.666667 0.879322 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 C\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.0538113930787354,
"density_atomic": 0.04859635352153966,
"volume": 329.24281022254524,
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"formula_full": "Mg14 Mn1 C1",
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"formula_anonymous": "ABC14",
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"spacegroup": 187
},
{
"id": "mp-972511",
"created_at": "2022-09-04T14:40:24.880130Z",
"structure_string": "Sm2 Ag1 Sn1\n1.0\n0.000000 3.778737 3.778737\n3.778737 0.000000 3.778737\n3.778737 3.778737 0.000000\nSm Ag Sn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sn\n",
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"volume": 107.91206267920353,
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"formula_full": "Sm2 Ag1 Sn1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-1095622",
"created_at": "2022-09-04T14:40:08.044974Z",
"structure_string": "Zr1 Mo2 O8\n1.0\n3.001548 5.088986 0.000000\n-3.001548 5.088986 0.000000\n0.000000 0.195187 6.030832\nZr Mo O\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.328761 0.328761 0.710456 Mo\n0.671239 0.671239 0.289544 Mo\n0.354492 0.856069 0.164182 O\n0.856069 0.354492 0.164182 O\n0.645508 0.143931 0.835818 O\n0.143931 0.645508 0.835818 O\n0.150638 0.150638 0.749917 O\n0.849362 0.849362 0.250083 O\n0.362072 0.362072 0.427539 O\n0.637928 0.637928 0.572461 O\n",
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],
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"volume": 184.23993647564424,
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"formula_full": "Zr1 Mo2 O8",
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"energy": -96.79752283,
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{
"id": "mp-4871",
"created_at": "2022-09-04T14:40:17.073367Z",
"structure_string": "Er4 P20 O56\n1.0\n6.467652 6.514621 0.000000\n-6.467652 6.514621 0.000000\n0.000000 0.339265 12.545975\nEr P O\n4 20 56\ndirect\n0.520167 0.479833 0.750000 Er\n0.479833 0.520167 0.250000 Er\n0.966144 0.033856 0.750000 Er\n0.033856 0.966144 0.250000 Er\n0.675504 0.615392 0.998843 P\n0.384608 0.324496 0.501157 P\n0.324496 0.384608 0.001157 P\n0.615392 0.675504 0.498843 P\n0.950327 0.683427 0.890090 P\n0.316573 0.049673 0.609910 P\n0.049673 0.316573 0.109910 P\n0.683427 0.950327 0.390090 P\n0.125885 0.828199 0.534327 P\n0.171801 0.874115 0.965673 P\n0.874115 0.171801 0.465673 P\n0.828199 0.125885 0.034327 P\n0.182143 0.522020 0.607103 P\n0.477980 0.817857 0.892897 P\n0.817857 0.477980 0.392897 P\n0.522020 0.182143 0.107103 P\n0.923149 0.428987 0.741775 P\n0.571013 0.076851 0.758225 P\n0.076851 0.571013 0.258225 P\n0.428987 0.923149 0.241775 P\n0.033978 0.850634 0.632193 O\n0.149366 0.966022 0.867807 O\n0.966022 0.149366 0.367807 O\n0.850634 0.033978 0.132193 O\n0.921684 0.128468 0.573839 O\n0.871532 0.078316 0.926161 O\n0.078316 0.871532 0.426161 O\n0.128468 0.921684 0.073839 O\n0.640871 0.515406 0.910622 O\n0.484594 0.359129 0.589378 O\n0.359129 0.484594 0.089378 O\n0.515406 0.640871 0.410622 O\n0.354593 0.422311 0.887877 O\n0.577689 0.645407 0.612123 O\n0.645407 0.577689 0.112123 O\n0.422311 0.354593 0.387877 O\n0.848587 0.653802 0.991674 O\n0.346198 0.151413 0.508326 O\n0.151413 0.346198 0.008326 O\n0.101795 0.711781 0.943803 O\n0.653802 0.848587 0.491674 O\n0.199998 0.104733 0.681310 O\n0.104733 0.199998 0.181310 O\n0.800002 0.895267 0.318690 O\n0.459211 0.768585 0.216480 O\n0.231415 0.540789 0.283520 O\n0.540789 0.231415 0.783520 O\n0.768585 0.459211 0.716480 O\n0.279716 0.975754 0.268998 O\n0.024246 0.720284 0.231002 O\n0.720284 0.024246 0.731002 O\n0.975754 0.279716 0.768998 O\n0.530611 0.979089 0.338318 O\n0.020911 0.469389 0.161682 O\n0.469389 0.020911 0.661682 O\n0.979089 0.530611 0.838318 O\n0.496269 0.017542 0.139920 O\n0.982458 0.503731 0.360080 O\n0.503731 0.982458 0.860080 O\n0.017542 0.496269 0.639920 O\n0.393684 0.221293 0.028887 O\n0.778707 0.606316 0.471113 O\n0.606316 0.778707 0.971113 O\n0.221293 0.393684 0.528887 O\n0.537557 0.281989 0.196691 O\n0.718011 0.462443 0.303309 O\n0.462443 0.718011 0.803309 O\n0.281989 0.537557 0.696691 O\n0.657563 0.174636 0.027616 O\n0.825364 0.342437 0.472384 O\n0.342437 0.825364 0.972384 O\n0.174636 0.657563 0.527616 O\n0.711781 0.101795 0.443803 O\n0.898205 0.288219 0.056197 O\n0.288219 0.898205 0.556197 O\n0.895267 0.800002 0.818690 O\n",
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"formula_full": "Er4 P20 O56",
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"energy": -630.20209898,
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"spacegroup": 15
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{
"id": "mp-1178803",
"created_at": "2022-09-04T14:40:16.299734Z",
"structure_string": "Zn4 Cu2 C4 N2 Cl12\n1.0\n-3.754731 5.260539 7.728075\n3.754731 -5.260539 7.728075\n3.754731 5.260539 -7.728075\nZn Cu C N Cl\n4 2 4 2 12\ndirect\n0.021666 0.365545 0.023154 Zn\n0.842391 0.998512 0.476846 Zn\n0.478334 0.501488 0.343879 Zn\n0.657609 0.134455 0.156121 Zn\n0.785140 0.535140 0.250000 Cu\n0.714860 0.964860 0.750000 Cu\n0.248995 0.164225 0.413591 C\n0.250633 0.835403 0.086409 C\n0.251005 0.664597 0.915230 C\n0.249367 0.335775 0.584770 C\n0.248933 0.998933 0.250000 N\n0.251067 0.501067 0.750000 N\n0.798039 0.476065 0.993457 Cl\n0.982608 0.804582 0.506543 Cl\n0.701961 0.695418 0.678025 Cl\n0.517392 0.023935 0.821975 Cl\n0.250000 0.587196 0.337196 Cl\n0.750000 0.912804 0.162804 Cl\n0.034491 0.284491 0.750000 Cl\n0.465509 0.215509 0.250000 Cl\n0.856955 0.389873 0.365092 Cl\n0.524782 0.491864 0.134908 Cl\n0.643045 0.008136 0.532918 Cl\n0.975218 0.110127 0.967082 Cl\n",
"nsites": 24,
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],
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"volume": 610.5769322532561,
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"formula_full": "Zn4 Cu2 C4 N2 Cl12",
"formula_reduced": "Zn2CuC2NCl6",
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"spacegroup": 24
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{
"id": "mp-766919",
"created_at": "2022-09-04T14:40:15.710023Z",
"structure_string": "Li8 Mn1 Cr3 O12\n1.0\n4.978102 -0.051278 -0.013862\n-0.051058 -4.963295 -0.013275\n0.023605 -0.023316 -8.407557\nLi Mn Cr O\n8 1 3 12\ndirect\n0.004895 0.497879 0.230534 Li\n0.000111 0.499411 0.920321 Li\n0.002124 0.999857 0.254449 Li\n0.000037 0.002115 0.566500 Li\n0.500568 0.500582 0.754428 Li\n0.498346 0.499072 0.064025 Li\n0.501896 0.999839 0.731193 Li\n0.495185 0.999670 0.420722 Li\n0.999242 0.999377 0.906211 Mn\n0.509725 0.500283 0.406046 Cr\n0.002750 0.505483 0.585127 Cr\n0.498063 0.001228 0.083821 Cr\n0.144162 0.750867 0.743711 O\n0.166595 0.778634 0.067324 O\n0.169527 0.715064 0.419230 O\n0.329319 0.282989 0.563714 O\n0.327227 0.213531 0.918440 O\n0.355263 0.244267 0.240188 O\n0.633979 0.748023 0.241571 O\n0.672893 0.786447 0.918369 O\n0.673501 0.720916 0.567857 O\n0.826972 0.283969 0.420827 O\n0.831128 0.218821 0.066732 O\n0.856559 0.251664 0.742009 O\n",
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"formula_full": "Li8 Mn1 Cr3 O12",
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"spacegroup": 1
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{
"id": "mp-1016625",
"created_at": "2022-09-04T14:40:12.806277Z",
"structure_string": "Hf2 Mg12 Cr2\n1.0\n5.038793 0.000000 0.000000\n0.000000 6.178996 0.000000\n0.000000 0.000000 10.981790\nHf Mg Cr\n2 12 2\ndirect\n0.500000 0.500000 0.168158 Hf\n0.500000 0.000000 0.668158 Hf\n0.500000 0.253486 0.417778 Mg\n0.500000 0.746514 0.417778 Mg\n0.000000 0.753365 0.086888 Mg\n0.000000 0.246635 0.086888 Mg\n0.000000 0.000000 0.327377 Mg\n0.000000 0.500000 0.330164 Mg\n0.500000 0.753486 0.917778 Mg\n0.500000 0.246514 0.917778 Mg\n0.000000 0.253365 0.586888 Mg\n0.000000 0.746635 0.586888 Mg\n0.000000 0.500000 0.827377 Mg\n0.000000 0.000000 0.830164 Mg\n0.500000 0.000000 0.164964 Cr\n0.500000 0.500000 0.664964 Cr\n",
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"density": 3.655226774741427,
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"formula_full": "Hf2 Mg12 Cr2",
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{
"id": "mp-22075",
"created_at": "2022-09-04T14:40:24.931105Z",
"structure_string": "In14 Pt6\n1.0\n-4.801490 4.801490 4.801490\n4.801490 -4.801490 4.801490\n4.801490 4.801490 -4.801490\nIn Pt\n14 6\ndirect\n0.750000 0.250000 0.500000 In\n0.750000 0.500000 0.250000 In\n0.500000 0.250000 0.750000 In\n0.250000 0.500000 0.750000 In\n0.250000 0.750000 0.500000 In\n0.500000 0.750000 0.250000 In\n0.000000 0.000000 0.326209 In\n0.000000 0.326209 0.000000 In\n0.326209 0.000000 0.000000 In\n0.673791 0.673791 0.673791 In\n0.000000 0.000000 0.673791 In\n0.000000 0.673791 0.000000 In\n0.673791 0.000000 0.000000 In\n0.326209 0.326209 0.326209 In\n0.655585 0.655585 0.000000 Pt\n0.344415 0.000000 0.344415 Pt\n0.000000 0.344415 0.344415 Pt\n0.344415 0.344415 0.000000 Pt\n0.655585 0.000000 0.655585 Pt\n0.000000 0.655585 0.655585 Pt\n",
"nsites": 20,
"nelements": 2,
"elements": [
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"Pt"
],
"chemical_system": "In-Pt",
"density": 10.418048687045193,
"density_atomic": 0.045169150022246994,
"volume": 442.78008309099187,
"volume_molar": 13.332419930492243,
"formula_full": "In14 Pt6",
"formula_reduced": "In7Pt3",
"formula_anonymous": "A3B7",
"energy": -83.56112396,
"energy_per_atom": -4.178056198,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.56112396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.964000Z",
"spacegroup": 229
},
{
"id": "mp-30800",
"created_at": "2022-09-04T14:40:27.054035Z",
"structure_string": "Nd2 Zn4\n1.0\n-2.303974 3.729949 3.780886\n2.303974 -3.729949 3.780886\n2.303974 3.729949 -3.780886\nNd Zn\n2 4\ndirect\n0.211076 0.461076 0.750000 Nd\n0.788924 0.538924 0.250000 Nd\n0.220379 0.165388 0.054991 Zn\n0.779621 0.834612 0.945009 Zn\n0.610397 0.165388 0.445009 Zn\n0.389603 0.834612 0.554991 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nd",
"Zn"
],
"chemical_system": "Nd-Zn",
"density": 7.028659264216473,
"density_atomic": 0.04616546439811365,
"volume": 129.96728351432253,
"volume_molar": 13.044687925301295,
"formula_full": "Nd2 Zn4",
"formula_reduced": "NdZn2",
"formula_anonymous": "AB2",
"energy": -16.77559339,
"energy_per_atom": -2.795932231666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.77559339,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001201,
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"updated_at": "2021-11-28T01:34:55.964000Z",
"spacegroup": 74
},
{
"id": "mp-1097349",
"created_at": "2022-09-04T14:40:13.747385Z",
"structure_string": "Sr1 Hg2 Pb1\n1.0\n-6.222020 6.482761 9.125378\n6.222020 -6.482761 9.125378\n6.222020 6.482761 -9.125378\nSr Hg Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.263185 0.263185 Hg\n0.000000 0.736815 0.736815 Hg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Hg",
"Pb"
],
"chemical_system": "Hg-Pb-Sr",
"density": 0.7849754400723382,
"density_atomic": 0.0027168003418920664,
"volume": 1472.320191631849,
"volume_molar": 221.66298594492923,
"formula_full": "Sr1 Hg2 Pb1",
"formula_reduced": "SrHg2Pb",
"formula_anonymous": "ABC2",
"energy": -2.8125653,
"energy_per_atom": -0.703141325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.8125653,
"band_gap": 0.3974000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.963000Z",
"spacegroup": 71
}
]
}