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{
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{
"id": "mp-641314",
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"structure_string": "Dy4 Ge6 Pt18\n1.0\n3.916450 6.759849 0.000000\n-3.916450 6.759849 0.000000\n0.000000 4.561331 9.047827\nDy Ge Pt\n4 6 18\ndirect\n0.244954 0.415768 0.250756 Dy\n0.584232 0.755046 0.249244 Dy\n0.755046 0.584232 0.749244 Dy\n0.415768 0.244954 0.750756 Dy\n0.819023 0.359316 0.502278 Ge\n0.640684 0.180977 0.997722 Ge\n0.359316 0.819023 0.002278 Ge\n0.180977 0.640684 0.497722 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n0.197143 0.020989 0.429529 Pt\n0.306481 0.140461 0.078657 Pt\n0.640029 0.477691 0.077708 Pt\n0.522309 0.359971 0.422292 Pt\n0.859539 0.693519 0.421343 Pt\n0.915430 0.295745 0.256887 Pt\n0.704255 0.084570 0.243113 Pt\n0.802857 0.979011 0.570471 Pt\n0.477691 0.640029 0.577708 Pt\n0.866835 0.133165 0.750000 Pt\n0.979011 0.802857 0.070471 Pt\n0.295745 0.915430 0.756887 Pt\n0.359971 0.522309 0.922292 Pt\n0.133165 0.866835 0.250000 Pt\n0.693519 0.859539 0.921343 Pt\n0.084570 0.704255 0.743113 Pt\n0.020989 0.197143 0.929529 Pt\n0.140461 0.306481 0.578657 Pt\n",
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{
"id": "mp-1111011",
"created_at": "2022-09-04T14:40:28.151327Z",
"structure_string": "K1 Na2 Mn1 F6\n1.0\n6.217103 0.000000 0.000000\n3.108552 5.384169 0.000000\n3.108552 1.794723 5.076243\nK Na Mn F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Mn\n0.221020 0.778980 0.221020 F\n0.778980 0.778980 0.221020 F\n0.778980 0.221020 0.778980 F\n0.778980 0.221020 0.221020 F\n0.221020 0.778980 0.778980 F\n0.221020 0.221020 0.778980 F\n",
"nsites": 10,
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"elements": [
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"Mn",
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],
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"density": 2.4822438379171294,
"density_atomic": 0.05885059400226607,
"volume": 169.92181930423584,
"volume_molar": 10.232931140453935,
"formula_full": "K1 Na2 Mn1 F6",
"formula_reduced": "KNa2MnF6",
"formula_anonymous": "ABC2D6",
"energy": -51.67643588,
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"updated_at": "2021-11-28T01:35:01.578000Z",
"spacegroup": 225
},
{
"id": "mp-1204175",
"created_at": "2022-09-04T14:40:28.151286Z",
"structure_string": "U6 N2 O46\n1.0\n-7.389853 0.083615 1.410969\n0.420036 -10.640354 3.968758\n-0.015087 -0.009206 12.779335\nU N O\n6 2 46\ndirect\n0.416780 0.256513 0.515484 U\n0.583220 0.743487 0.484516 U\n0.313978 0.023010 0.842663 U\n0.686022 0.976990 0.157337 U\n0.082875 0.376645 0.683739 U\n0.917125 0.623355 0.316261 U\n0.201856 0.335050 0.071379 N\n0.798144 0.664950 0.928621 N\n0.263285 0.150817 0.492351 O\n0.736715 0.849183 0.507649 O\n0.613547 0.341087 0.520690 O\n0.386453 0.658913 0.479310 O\n0.131096 0.960596 0.798733 O\n0.868904 0.039404 0.201267 O\n0.484107 0.105972 0.879237 O\n0.515893 0.894028 0.120763 O\n0.914885 0.273514 0.667316 O\n0.085115 0.726486 0.332684 O\n0.238660 0.437100 0.749345 O\n0.761340 0.562900 0.250655 O\n0.292079 0.208088 0.692947 O\n0.707921 0.791912 0.307053 O\n0.577382 0.047883 0.649705 O\n0.422618 0.952117 0.350295 O\n0.244711 0.398603 0.520159 O\n0.755289 0.601397 0.479841 O\n0.027927 0.153646 0.911993 O\n0.972073 0.846354 0.088007 O\n0.737833 0.163657 0.382716 O\n0.262167 0.836343 0.617284 O\n0.500232 0.354437 0.258094 O\n0.499768 0.645563 0.741906 O\n0.417103 0.862661 0.890241 O\n0.582897 0.137339 0.109759 O\n0.127676 0.901149 0.057944 O\n0.872324 0.098851 0.942056 O\n0.988283 0.538066 0.633154 O\n0.011717 0.461934 0.366846 O\n0.770097 0.382334 0.853416 O\n0.229903 0.617666 0.146584 O\n0.218027 0.219910 0.087250 O\n0.781973 0.780090 0.912750 O\n0.054188 0.370958 0.110565 O\n0.945812 0.629042 0.889435 O\n0.332722 0.411882 0.017337 O\n0.667278 0.588118 0.982663 O\n0.384273 0.659695 0.818227 O\n0.615727 0.340305 0.181773 O\n0.099012 0.826795 0.619206 O\n0.900988 0.173205 0.380794 O\n0.735572 0.046881 0.665504 O\n0.264428 0.953119 0.334496 O\n0.624941 0.376068 0.823979 O\n0.375059 0.623932 0.176021 O\n",
"nsites": 54,
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"elements": [
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],
"chemical_system": "N-O-U",
"density": 3.6260547559645846,
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"formula_full": "U6 N2 O46",
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"energy": -378.90365591,
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"spacegroup": 2
},
{
"id": "mp-1022591",
"created_at": "2022-09-04T14:40:28.149685Z",
"structure_string": "Mg12 Zn2 Cr2\n1.0\n4.966310 0.000000 0.000000\n0.000000 6.167792 0.000000\n0.000000 0.000000 10.732059\nMg Zn Cr\n12 2 2\ndirect\n0.500000 0.251831 0.416864 Mg\n0.500000 0.748169 0.416864 Mg\n0.000000 0.748130 0.086605 Mg\n0.000000 0.251870 0.086605 Mg\n0.000000 0.000000 0.330547 Mg\n0.000000 0.500000 0.329390 Mg\n0.500000 0.751831 0.916864 Mg\n0.500000 0.248169 0.916864 Mg\n0.000000 0.248130 0.586605 Mg\n0.000000 0.751870 0.586605 Mg\n0.000000 0.500000 0.830547 Mg\n0.000000 0.000000 0.829390 Mg\n0.500000 0.000000 0.165844 Zn\n0.500000 0.500000 0.665844 Zn\n0.500000 0.500000 0.167278 Cr\n0.500000 0.000000 0.667278 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Cr"
],
"chemical_system": "Cr-Mg-Zn",
"density": 2.659354875433228,
"density_atomic": 0.04867134936392786,
"volume": 328.73549242212283,
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"formula_full": "Mg12 Zn2 Cr2",
"formula_reduced": "Mg6ZnCr",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:35:01.226000Z",
"spacegroup": 38
},
{
"id": "mp-1028388",
"created_at": "2022-09-04T14:40:28.145281Z",
"structure_string": "Mg14 Ni1 Sn1\n1.0\n6.237881 -0.023322 0.000000\n-3.139138 5.437146 0.000000\n0.000000 0.000000 10.152497\nMg Ni Sn\n14 1 1\ndirect\n0.167853 0.333926 0.625000 Mg\n0.170720 0.835360 0.625000 Mg\n0.672695 0.337404 0.125000 Mg\n0.664974 0.330148 0.625000 Mg\n0.672695 0.835291 0.125000 Mg\n0.664974 0.834825 0.625000 Mg\n0.327619 0.171636 0.361009 Mg\n0.327619 0.171636 0.888991 Mg\n0.327619 0.655984 0.361009 Mg\n0.327619 0.655984 0.888991 Mg\n0.843613 0.171807 0.363060 Mg\n0.843613 0.171807 0.886940 Mg\n0.833029 0.666515 0.378504 Mg\n0.833029 0.666515 0.871496 Mg\n0.162398 0.331199 0.125000 Ni\n0.159929 0.829964 0.125000 Sn\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.5018569238079706,
"density_atomic": 0.046566919024261605,
"volume": 343.59155244228026,
"volume_molar": 12.932229329714584,
"formula_full": "Mg14 Ni1 Sn1",
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"formula_anonymous": "ABC14",
"energy": -32.35037279,
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"spacegroup": 38
},
{
"id": "mp-1201200",
"created_at": "2022-09-04T14:40:28.143952Z",
"structure_string": "Mn1 H20 C2 S2 N6 O12\n1.0\n6.444388 0.000000 0.000000\n-2.168262 -6.103459 0.000000\n-1.055373 0.306047 -10.083863\nMn H C S N O\n1 20 2 2 6 12\ndirect\n0.500000 0.500000 0.500000 Mn\n0.675839 0.931312 0.612016 H\n0.324161 0.068688 0.387984 H\n0.414024 0.870925 0.611257 H\n0.585976 0.129075 0.388743 H\n0.883006 0.408534 0.628475 H\n0.116994 0.591466 0.371525 H\n0.945817 0.670379 0.622283 H\n0.054183 0.329621 0.377717 H\n0.808331 0.171559 0.843854 H\n0.191669 0.828441 0.156146 H\n0.759665 0.035696 0.993743 H\n0.240335 0.964304 0.006257 H\n0.683028 0.456066 0.171265 H\n0.316972 0.543934 0.828735 H\n0.724209 0.203484 0.179306 H\n0.275791 0.796516 0.820694 H\n0.746484 0.521443 0.828243 H\n0.253516 0.478557 0.171757 H\n0.746716 0.651173 0.981876 H\n0.253284 0.348827 0.018124 H\n0.730517 0.334679 0.994254 C\n0.269483 0.665321 0.005746 C\n0.838300 0.858939 0.283698 S\n0.161700 0.141061 0.716302 S\n0.746417 0.158804 0.933547 N\n0.253583 0.841196 0.066453 N\n0.701454 0.326836 0.123122 N\n0.298546 0.673164 0.876878 N\n0.737825 0.515469 0.927996 N\n0.262175 0.484531 0.072004 N\n0.532234 0.811451 0.595315 O\n0.467766 0.188549 0.404685 O\n0.821241 0.529913 0.621601 O\n0.178759 0.470087 0.378399 O\n0.794559 0.855421 0.136919 O\n0.205441 0.144579 0.863081 O\n0.824319 0.065921 0.341224 O\n0.175681 0.934079 0.658776 O\n0.670755 0.663205 0.334408 O\n0.329245 0.336795 0.665592 O\n0.065415 0.846127 0.322433 O\n0.934585 0.153873 0.677567 O\n",
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"formula_full": "Mn1 H20 C2 S2 N6 O12",
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{
"id": "mp-559612",
"created_at": "2022-09-04T14:40:28.142613Z",
"structure_string": "K4 Li4 O4\n1.0\n3.232954 -4.405321 0.000000\n3.232954 4.405321 0.000000\n0.000000 0.000000 6.499871\nK Li O\n4 4 4\ndirect\n0.824350 0.175650 0.000000 K\n0.175650 0.824350 0.000000 K\n0.324350 0.675650 0.500000 K\n0.675650 0.324350 0.500000 K\n0.125216 0.125216 0.373956 Li\n0.625216 0.625216 0.126044 Li\n0.374784 0.374784 0.873956 Li\n0.874784 0.874784 0.626044 Li\n0.330381 0.330381 0.167068 O\n0.169619 0.169619 0.667068 O\n0.669619 0.669619 0.832932 O\n0.830381 0.830381 0.332932 O\n",
"nsites": 12,
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],
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"density": 2.2256658373704385,
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"volume": 185.14492743940374,
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"formula_full": "K4 Li4 O4",
"formula_reduced": "KLiO",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:59.411000Z",
"spacegroup": 64
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{
"id": "mp-1186459",
"created_at": "2022-09-04T14:40:28.140599Z",
"structure_string": "Pd1 Ru1\n1.0\n1.375591 -2.382593 0.000000\n1.375591 2.382593 0.000000\n0.000000 0.000000 4.462455\nPd Ru\n1 1\ndirect\n0.000000 0.000000 0.500000 Pd\n0.666667 0.333333 0.000000 Ru\n",
"nsites": 2,
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"spacegroup": 187
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{
"id": "mp-1094714",
"created_at": "2022-09-04T14:40:28.140425Z",
"structure_string": "Mg5 Bi1\n1.0\n1.618382 -8.242938 0.000000\n1.618382 8.242938 0.000000\n0.000000 0.000000 5.535484\nMg Bi\n5 1\ndirect\n0.000405 0.999595 0.000000 Mg\n0.334584 0.665416 0.000000 Mg\n0.665040 0.334960 0.000000 Mg\n0.449121 0.550879 0.500000 Mg\n0.106925 0.893075 0.500000 Mg\n0.777258 0.222742 0.500000 Bi\n",
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{
"id": "mp-561068",
"created_at": "2022-09-04T14:40:28.140279Z",
"structure_string": "Bi2 As2 O8\n1.0\n-2.575748 2.575748 5.932422\n2.575748 -2.575748 5.932422\n2.575748 2.575748 -5.932422\nBi As O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.750000 0.250000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.528599 0.419716 0.603039 O\n0.221401 0.830284 0.896961 O\n0.580284 0.183323 0.108884 O\n0.816677 0.925561 0.396961 O\n0.675561 0.778599 0.608884 O\n0.074439 0.471401 0.891116 O\n0.933323 0.324439 0.103039 O\n0.169716 0.066677 0.391116 O\n",
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{
"id": "mp-1215023",
"created_at": "2022-09-04T14:40:28.138235Z",
"structure_string": "Ag8 As4 O8\n1.0\n-5.422423 -5.464890 0.000000\n-5.422423 5.464890 0.000000\n5.422423 0.000000 -9.239170\nAg As O\n8 4 8\ndirect\n0.377270 0.186320 0.749815 Ag\n0.372545 0.563495 0.749815 Ag\n0.813680 0.622730 0.250185 Ag\n0.872730 0.563680 0.750185 Ag\n0.436505 0.627455 0.250185 Ag\n0.877455 0.186505 0.750185 Ag\n0.436320 0.127270 0.249815 Ag\n0.813495 0.122545 0.249815 Ag\n0.625000 0.875000 0.750000 As\n0.125000 0.875000 0.750000 As\n0.125000 0.375000 0.250000 As\n0.125000 0.875000 0.250000 As\n0.652541 0.662665 0.808186 O\n0.155645 0.145522 0.808186 O\n0.337335 0.347459 0.191814 O\n0.597459 0.087335 0.691814 O\n0.854478 0.844355 0.191814 O\n0.094355 0.604478 0.691814 O\n0.912665 0.402541 0.308186 O\n0.395522 0.905645 0.308186 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"As",
"O"
],
"chemical_system": "Ag-As-O",
"density": 3.9139217526397356,
"density_atomic": 0.03652516811387167,
"volume": 547.5676371330463,
"volume_molar": 16.48764693217904,
"formula_full": "Ag8 As4 O8",
"formula_reduced": "Ag2AsO2",
"formula_anonymous": "AB2C2",
"energy": -84.05825965999998,
"energy_per_atom": -4.202912982999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.56225966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.045876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.551000Z",
"spacegroup": 70
},
{
"id": "mp-2592",
"created_at": "2022-09-04T14:40:28.134453Z",
"structure_string": "Si2 Mo1\n1.0\n-1.610188 1.610188 3.934521\n1.610188 -1.610188 3.934521\n1.610188 1.610188 -3.934521\nSi Mo\n2 1\ndirect\n0.664840 0.664840 0.000000 Si\n0.335160 0.335160 0.000000 Si\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Si",
"Mo"
],
"chemical_system": "Mo-Si",
"density": 6.190200108190454,
"density_atomic": 0.07352181577329592,
"volume": 40.80421529917708,
"volume_molar": 8.190957604432997,
"formula_full": "Si2 Mo1",
"formula_reduced": "Si2Mo",
"formula_anonymous": "AB2",
"energy": -23.19117503,
"energy_per_atom": -7.730391676666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.19117503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001386,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.576000Z",
"spacegroup": 139
}
]
}