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{
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{
"id": "jvasp-92204",
"created_at": "2022-09-04T14:36:03.484053Z",
"updated_at": "2022-09-04T14:36:03.484085Z",
"structure_string": "Rb1 Mg6 Mo1\n1.0\n6.460775 0.002567 0.000000\n-3.228165 5.596478 0.000000\n0.000000 0.000000 5.127797\nRb Mg Mo\n1 6 1\ndirect\n0.083330 0.416671 0.250000 Rb\n0.117806 0.933871 0.250000 Mg\n0.566129 0.382195 0.250000 Mg\n0.566325 0.933676 0.250000 Mg\n0.435440 0.592926 0.750000 Mg\n0.907074 0.064561 0.750000 Mg\n0.907157 0.592844 0.750000 Mg\n0.416740 0.083260 0.750000 Mo\n",
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],
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"formula_full": "Rb1 Mg6 Mo1",
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{
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"created_at": "2022-09-04T14:35:45.846977Z",
"updated_at": "2022-09-04T14:35:45.847001Z",
"structure_string": "Rb1 Mg6 Mo1\n1.0\n6.461058 -0.000126 0.000000\n-3.230638 5.595376 0.000000\n0.000000 0.000000 5.127954\nRb Mg Mo\n1 6 1\ndirect\n0.083343 0.416657 0.250000 Rb\n0.117630 0.933795 0.250000 Mg\n0.566206 0.382370 0.250000 Mg\n0.566204 0.933797 0.250000 Mg\n0.435484 0.592776 0.749999 Mg\n0.907224 0.064515 0.749999 Mg\n0.907246 0.592754 0.749999 Mg\n0.416662 0.083337 0.749999 Mo\n",
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},
{
"id": "jvasp-91911",
"created_at": "2022-09-04T14:36:11.066769Z",
"updated_at": "2022-09-04T14:36:11.066796Z",
"structure_string": "Rb1 Mg6 Mo1\n1.0\n6.704745 -1.796482 0.000000\n-4.908172 8.501202 0.000000\n0.000000 0.000000 4.137920\nRb Mg Mo\n1 6 1\ndirect\n0.250091 0.375045 0.250000 Rb\n0.749924 0.374893 0.250000 Mg\n0.749924 0.875032 0.250000 Mg\n0.249955 0.079805 0.750000 Mg\n0.249955 0.670150 0.750000 Mg\n0.659640 0.079821 0.750000 Mg\n0.840426 0.670214 0.750000 Mg\n0.250083 0.875040 0.250000 Mo\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.72555607956641,
"density_atomic": 0.04012661707442086,
"volume": 199.36891228988463,
"volume_molar": 15.007845662222241,
"formula_full": "Rb1 Mg6 Mo1",
"formula_reduced": "RbMg6Mo",
"formula_anonymous": "ABC6",
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"spacegroup": 123
},
{
"id": "jvasp-92899",
"created_at": "2022-09-04T14:36:14.471724Z",
"updated_at": "2022-09-04T14:36:14.471750Z",
"structure_string": "Mg6 Sb1 Mo1\n1.0\n6.098076 0.084399 0.000000\n-2.975946 5.323288 0.000000\n0.000000 0.000000 5.002929\nMg Sb Mo\n6 1 1\ndirect\n0.161357 0.824855 0.250000 Mg\n0.675145 0.338643 0.250000 Mg\n0.664985 0.835016 0.250000 Mg\n0.326140 0.652521 0.750000 Mg\n0.847480 0.173860 0.750000 Mg\n0.833253 0.666748 0.750000 Mg\n0.326272 0.173728 0.750000 Sb\n0.165370 0.334630 0.250000 Mo\n",
"nsites": 8,
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"elements": [
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"Sb",
"Mo"
],
"chemical_system": "Mg-Mo-Sb",
"density": 3.6884583534888726,
"density_atomic": 0.04888161175096188,
"volume": 163.66072462499312,
"volume_molar": 12.319849007191335,
"formula_full": "Mg6 Sb1 Mo1",
"formula_reduced": "Mg6SbMo",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.3751982875,
"spacegroup": 38
},
{
"id": "jvasp-92898",
"created_at": "2022-09-04T14:36:10.450925Z",
"updated_at": "2022-09-04T14:36:10.450963Z",
"structure_string": "Mg6 Sb1 Mo1\n1.0\n6.171212 0.097835 0.000000\n-3.000879 5.197675 0.000000\n0.000000 0.000000 5.094603\nMg Sb Mo\n6 1 1\ndirect\n0.664093 0.329396 0.250000 Mg\n0.664092 0.834694 0.250000 Mg\n0.333086 0.179890 0.749999 Mg\n0.333085 0.653196 0.749999 Mg\n0.852502 0.176251 0.749999 Mg\n0.826389 0.663194 0.749999 Mg\n0.158247 0.829123 0.250000 Sb\n0.168501 0.334249 0.250000 Mo\n",
"nsites": 8,
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"elements": [
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"Sb",
"Mo"
],
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"density": 3.6605168276876228,
"density_atomic": 0.04851131427568898,
"volume": 164.90998274209053,
"volume_molar": 12.4138891100255,
"formula_full": "Mg6 Sb1 Mo1",
"formula_reduced": "Mg6SbMo",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.3813170375,
"spacegroup": 38
},
{
"id": "jvasp-116680",
"created_at": "2022-09-04T14:38:44.437994Z",
"updated_at": "2022-09-04T14:38:44.438026Z",
"structure_string": "Mg1 Mo6 Se8\n1.0\n6.793690 -0.030954 -0.546471\n-0.633797 6.796093 -0.093130\n-0.049039 0.035337 6.853289\nMg Mo Se\n1 6 8\ndirect\n0.870994 0.085240 0.004179 Mg\n0.584819 0.448848 0.763108 Mo\n0.409578 0.552266 0.235558 Mo\n0.460375 0.763379 0.581082 Mo\n0.540904 0.237028 0.422187 Mo\n0.766390 0.590729 0.454855 Mo\n0.234141 0.410041 0.544514 Mo\n0.807569 0.774629 0.782089 Se\n0.203617 0.212964 0.217061 Se\n0.871995 0.262900 0.635580 Se\n0.131282 0.732290 0.365356 Se\n0.629088 0.884712 0.260641 Se\n0.373688 0.112924 0.736138 Se\n0.273418 0.612984 0.863954 Se\n0.726139 0.394070 0.134696 Se\n",
"nsites": 15,
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"elements": [
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],
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"density": 6.469204773646319,
"density_atomic": 0.04744763434360128,
"volume": 316.13799523437945,
"volume_molar": 12.692183379237616,
"formula_full": "Mg1 Mo6 Se8",
"formula_reduced": "Mg(Mo3Se4)2",
"formula_anonymous": "AB6C8",
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"spacegroup": 1
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{
"id": "jvasp-93080",
"created_at": "2022-09-04T14:35:40.896316Z",
"updated_at": "2022-09-04T14:35:40.896332Z",
"structure_string": "Mg6 Si1 Mo1\n1.0\n6.054066 0.203876 0.000000\n-2.850472 4.937162 0.000000\n0.000000 0.000000 4.993121\nMg Si Mo\n6 1 1\ndirect\n0.654023 0.327703 0.250000 Mg\n0.654023 0.826320 0.250000 Mg\n0.337750 0.160674 0.750000 Mg\n0.337750 0.677077 0.750000 Mg\n0.854326 0.177164 0.750000 Mg\n0.854024 0.677013 0.750000 Mg\n0.158243 0.329121 0.250000 Si\n0.149866 0.824932 0.250000 Mo\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.9452414076293647,
"density_atomic": 0.052581202414044494,
"volume": 152.1456268155479,
"volume_molar": 11.453029758770752,
"formula_full": "Mg6 Si1 Mo1",
"formula_reduced": "Mg6SiMo",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.6085048499999999,
"spacegroup": 38
},
{
"id": "jvasp-93085",
"created_at": "2022-09-04T14:35:46.427157Z",
"updated_at": "2022-09-04T14:35:46.427174Z",
"structure_string": "Mg6 Si1 Mo1\n1.0\n6.081900 0.019475 0.000000\n-3.024084 5.276817 0.000000\n0.000000 0.000000 4.761355\nMg Si Mo\n6 1 1\ndirect\n0.172078 0.845196 0.250000 Mg\n0.654805 0.327923 0.250000 Mg\n0.667529 0.832473 0.250000 Mg\n0.328278 0.665594 0.749999 Mg\n0.834408 0.171723 0.749999 Mg\n0.831390 0.668612 0.749999 Mg\n0.190925 0.309076 0.250000 Si\n0.320593 0.179408 0.749999 Mo\n",
"nsites": 8,
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"elements": [
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"Si",
"Mo"
],
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"density": 2.9271316541735315,
"density_atomic": 0.05225789016885369,
"volume": 153.08693049318882,
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"formula_full": "Mg6 Si1 Mo1",
"formula_reduced": "Mg6SiMo",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-91885",
"created_at": "2022-09-04T14:35:49.815393Z",
"updated_at": "2022-09-04T14:35:49.815424Z",
"structure_string": "Sr1 Mg6 Mo1\n1.0\n6.387561 -1.711150 0.000000\n-4.675680 8.098516 0.000000\n0.000000 0.000000 4.268987\nSr Mg Mo\n1 6 1\ndirect\n0.249928 0.374964 0.250000 Sr\n0.750085 0.375111 0.250000 Mg\n0.750085 0.874974 0.250000 Mg\n0.250019 0.091492 0.750001 Mg\n0.250020 0.658529 0.750001 Mg\n0.682885 0.091444 0.750001 Mg\n0.817049 0.658524 0.750001 Mg\n0.249928 0.874965 0.250000 Mo\n",
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"elements": [
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"density": 2.929984861474031,
"density_atomic": 0.04285444310164456,
"volume": 186.6784263425184,
"volume_molar": 14.052547003624223,
"formula_full": "Sr1 Mg6 Mo1",
"formula_reduced": "SrMg6Mo",
"formula_anonymous": "ABC6",
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"spacegroup": 123
},
{
"id": "jvasp-117054",
"created_at": "2022-09-04T14:38:49.151397Z",
"updated_at": "2022-09-04T14:38:49.151418Z",
"structure_string": "Mg2 Sc1 Mo3 S8\n1.0\n6.436946 0.001930 3.553012\n2.097454 6.085862 3.552491\n0.001901 0.001891 7.352397\nMg Sc Mo S\n2 1 3 8\ndirect\n0.877087 0.877086 0.877087 Mg\n0.122914 0.122917 0.122924 Mg\n0.499987 0.499992 0.500009 Sc\n0.500007 0.500005 -0.000006 Mo\n0.000002 0.499997 0.499997 Mo\n0.500002 -0.000001 0.499999 Mo\n0.739978 0.739980 0.739960 S\n0.254492 0.254497 0.723380 S\n0.254501 0.723375 0.254506 S\n0.723375 0.254502 0.254500 S\n0.745494 0.276627 0.745491 S\n0.276627 0.745496 0.745501 S\n0.260040 0.260027 0.260024 S\n0.745498 0.745490 0.276630 S\n",
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"elements": [
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],
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"density": 3.6789647515551374,
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"volume": 287.9254788302437,
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"formula_full": "Mg2 Sc1 Mo3 S8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-116745",
"created_at": "2022-09-04T14:38:33.256564Z",
"updated_at": "2022-09-04T14:38:33.256574Z",
"structure_string": "Y2 Mg2 Mo2 S8\n1.0\n6.659063 0.000078 3.883893\n2.257337 6.174960 3.780144\n0.038953 -0.038854 7.583629\nY Mg Mo S\n2 2 2 8\ndirect\n0.500000 0.500001 0.499999 Y\n0.000000 0.499999 0.500001 Y\n0.874607 0.875398 0.875395 Mg\n0.125393 0.124603 0.124605 Mg\n0.500000 0.500000 -0.000001 Mo\n0.500000 0.000000 0.500000 Mo\n0.714741 0.756112 0.756114 S\n0.262515 0.241392 0.733582 S\n0.262509 0.733582 0.241393 S\n0.726965 0.243885 0.243890 S\n0.737489 0.266418 0.758607 S\n0.273035 0.756116 0.756109 S\n0.285259 0.243889 0.243885 S\n0.737486 0.758607 0.266417 S\n",
"nsites": 14,
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],
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"formula_full": "Y2 Mg2 Mo2 S8",
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-94080",
"created_at": "2022-09-04T14:36:20.362676Z",
"updated_at": "2022-09-04T14:36:20.362695Z",
"structure_string": "Mg6 V1 Mo1\n1.0\n6.167307 0.204072 0.000000\n-2.906922 5.034935 0.000000\n0.000000 0.000000 4.906350\nMg V Mo\n6 1 1\ndirect\n0.653247 0.326744 0.250000 Mg\n0.653248 0.826503 0.250000 Mg\n0.329875 0.159863 0.750000 Mg\n0.329876 0.670014 0.750000 Mg\n0.862168 0.181084 0.750000 Mg\n0.863229 0.681615 0.750000 Mg\n0.157229 0.328614 0.250000 V\n0.151134 0.825567 0.250000 Mo\n",
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],
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"formula_full": "Mg6 V1 Mo1",
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}
]
}