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{
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{
"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",
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{
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"created_at": "2022-09-04T14:35:40.896316Z",
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"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",
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{
"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,
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"volume": 316.13799523437945,
"volume_molar": 12.692183379237616,
"formula_full": "Mg1 Mo6 Se8",
"formula_reduced": "Mg(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy_above_hull": 3.785895425555556,
"spacegroup": 1
},
{
"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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],
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"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",
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"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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"density": 3.6605168276876228,
"density_atomic": 0.04851131427568898,
"volume": 164.90998274209053,
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"formula_full": "Mg6 Sb1 Mo1",
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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,
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"formula_full": "Rb1 Mg6 Mo1",
"formula_reduced": "RbMg6Mo",
"formula_anonymous": "ABC6",
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"spacegroup": 123
},
{
"id": "jvasp-91834",
"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",
"nsites": 8,
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"elements": [
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"formula_full": "Rb1 Mg6 Mo1",
"formula_reduced": "RbMg6Mo",
"formula_anonymous": "ABC6",
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"spacegroup": 187
},
{
"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",
"nsites": 8,
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],
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"density": 2.930102403656165,
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"volume": 185.45124917484011,
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"formula_full": "Rb1 Mg6 Mo1",
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"formula_anonymous": "ABC6",
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"spacegroup": 187
},
{
"id": "jvasp-91907",
"created_at": "2022-09-04T14:36:01.197677Z",
"updated_at": "2022-09-04T14:36:01.197697Z",
"structure_string": "Rb1 Mg6 Mo1\n1.0\n6.461000 -0.000045 0.000000\n-3.230539 5.595368 0.000000\n0.000000 0.000000 5.128066\nRb Mg Mo\n1 6 1\ndirect\n0.083352 0.416648 0.250000 Rb\n0.117585 0.933775 0.250000 Mg\n0.566225 0.382416 0.250000 Mg\n0.566183 0.933818 0.250000 Mg\n0.435474 0.592750 0.750001 Mg\n0.907251 0.064527 0.750001 Mg\n0.907270 0.592731 0.750001 Mg\n0.416661 0.083339 0.750001 Mo\n",
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{
"id": "jvasp-106664",
"created_at": "2022-09-04T14:36:48.090680Z",
"updated_at": "2022-09-04T14:36:48.090699Z",
"structure_string": "Sr2 Mg1 Mo1 O6\n1.0\n4.853303 -0.000000 2.802056\n1.617768 4.575738 2.802056\n0.000000 -0.000000 5.604112\nSr Mg Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750001 Sr\n0.500000 0.500000 0.500001 Mg\n0.000000 0.000000 0.000000 Mo\n0.757613 0.242386 0.242387 O\n0.242386 0.757614 0.757614 O\n0.242386 0.757614 0.242387 O\n0.757613 0.242386 0.757614 O\n0.242386 0.242386 0.757614 O\n0.757614 0.757614 0.242387 O\n",
"nsites": 10,
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"formula_full": "Sr2 Mg1 Mo1 O6",
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{
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"created_at": "2022-09-04T14:38:27.091519Z",
"updated_at": "2022-09-04T14:38:27.091542Z",
"structure_string": "Sr6 Mg1 Mo3 O14\n1.0\n10.763560 -0.058028 0.000000\n-9.292300 5.432379 0.000000\n-0.000000 -0.000000 5.572007\nSr Mg Mo O\n6 1 3 14\ndirect\n0.494755 0.505245 -0.000000 Sr\n0.994739 0.005260 0.500000 Sr\n0.687906 0.312094 -0.000000 Sr\n0.188324 0.811676 0.500000 Sr\n0.815290 0.184709 0.500000 Sr\n0.315563 0.684437 -0.000000 Sr\n0.399599 0.600401 0.500000 Mg\n0.904563 0.095436 -0.000000 Mo\n0.097223 0.902777 -0.000000 Mo\n0.595529 0.404471 0.500000 Mo\n0.195568 0.804432 -0.000000 O\n0.695757 0.304243 0.500000 O\n0.300741 0.699259 0.500000 O\n0.806720 0.193280 -0.000000 O\n0.845569 0.652217 0.249886 O\n0.347783 0.154431 0.750114 O\n0.149042 0.339222 0.244032 O\n0.845569 0.652217 0.750114 O\n0.660778 0.850958 0.244032 O\n0.149042 0.339222 0.755969 O\n0.501788 0.498212 0.500000 O\n0.660778 0.850958 0.755969 O\n0.347783 0.154431 0.249886 O\n0.999592 0.000408 -0.000000 O\n",
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"formula_full": "Sr6 Mg1 Mo3 O14",
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{
"id": "jvasp-9266",
"created_at": "2022-09-04T14:38:28.623346Z",
"updated_at": "2022-09-04T14:38:28.623368Z",
"structure_string": "Mg1 Mo4 O8\n1.0\n2.797382 -0.007465 -0.008666\n-1.378272 7.414375 0.189789\n-1.377138 -0.750903 7.559524\nMg Mo O\n1 4 8\ndirect\n0.449251 0.103786 0.806729 Mg\n0.808446 0.194888 0.433980 Mo\n0.653955 0.486895 0.833021 Mo\n0.307748 0.506364 0.121103 Mo\n0.143742 0.789371 0.510080 Mo\n0.504275 0.665508 0.355013 O\n0.793423 0.348103 0.250750 O\n0.165742 0.639241 0.704171 O\n0.446792 0.299711 0.605880 O\n0.178419 0.006987 0.361793 O\n0.095838 0.285986 0.917697 O\n0.811861 0.978697 0.657013 O\n0.853548 0.685101 0.033973 O\n",
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],
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"volume": 157.0162537047582,
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"formula_full": "Mg1 Mo4 O8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 8
}
]
}