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{
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{
"id": "mp-1098241",
"created_at": "2022-09-04T14:41:35.890103Z",
"structure_string": "Na1 Mg6 Mo1\n1.0\n6.282222 0.000000 0.000000\n0.000000 6.282222 0.000000\n0.000000 0.000000 4.349446\nNa Mg Mo\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.230732 0.769268 0.000000 Mg\n0.769268 0.230732 0.000000 Mg\n0.230732 0.230732 0.000000 Mg\n0.769268 0.769268 0.000000 Mg\n0.000000 0.000000 0.500000 Mo\n",
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"volume": 171.65659833164088,
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"formula_full": "Na1 Mg6 Mo1",
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"spacegroup": 123
},
{
"id": "mp-1017325",
"created_at": "2022-09-04T14:48:02.105257Z",
"structure_string": "Na2 Mg12 Mo2\n1.0\n5.060766 0.000000 0.000000\n0.000000 6.330739 0.000000\n0.000000 0.000000 10.806631\nNa Mg Mo\n2 12 2\ndirect\n0.000000 0.500000 0.335046 Na\n0.000000 0.000000 0.835046 Na\n0.000000 0.267099 0.092480 Mg\n0.000000 0.732901 0.092480 Mg\n0.000000 0.500000 0.834814 Mg\n0.500000 0.251196 0.915691 Mg\n0.500000 0.748804 0.915691 Mg\n0.500000 0.500000 0.662613 Mg\n0.000000 0.767099 0.592480 Mg\n0.000000 0.232901 0.592480 Mg\n0.000000 0.000000 0.334814 Mg\n0.500000 0.751196 0.415691 Mg\n0.500000 0.248804 0.415691 Mg\n0.500000 0.000000 0.162613 Mg\n0.500000 0.500000 0.151184 Mo\n0.500000 0.000000 0.651184 Mo\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Mo-Na",
"density": 2.5396279540196183,
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"volume": 346.22704436497656,
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"formula_full": "Na2 Mg12 Mo2",
"formula_reduced": "NaMg6Mo",
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"energy": -38.43920446,
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"updated_at": "2021-11-28T01:38:18.371000Z",
"spacegroup": 38
},
{
"id": "mp-1026681",
"created_at": "2022-09-04T14:39:21.051551Z",
"structure_string": "Na1 Mg14 Mo1\n1.0\n6.347867 -0.102830 0.000000\n-3.262987 5.651659 0.000000\n0.000000 0.000000 10.021244\nNa Mg Mo\n1 14 1\ndirect\n0.167513 0.333756 0.125000 Na\n0.171439 0.335719 0.625000 Mg\n0.168071 0.834035 0.625000 Mg\n0.667407 0.334354 0.125000 Mg\n0.666435 0.336446 0.625000 Mg\n0.667407 0.833051 0.125000 Mg\n0.666435 0.829987 0.625000 Mg\n0.325687 0.151093 0.366938 Mg\n0.325687 0.151093 0.883062 Mg\n0.325687 0.674594 0.366938 Mg\n0.325687 0.674594 0.883062 Mg\n0.826785 0.163393 0.379508 Mg\n0.826785 0.163393 0.870492 Mg\n0.844008 0.672004 0.363878 Mg\n0.844008 0.672004 0.886122 Mg\n0.180961 0.840480 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Mo"
],
"chemical_system": "Mg-Mo-Na",
"density": 2.140948595349101,
"density_atomic": 0.0449236943678358,
"volume": 356.1594883312978,
"volume_molar": 13.40526607337908,
"formula_full": "Na1 Mg14 Mo1",
"formula_reduced": "NaMg14Mo",
"formula_anonymous": "ABC14",
"energy": -32.0657979,
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"energy_above_hull": null,
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"energy_uncorrected": -32.0657979,
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"updated_at": "2021-11-28T01:34:35.186000Z",
"spacegroup": 38
},
{
"id": "mp-1026661",
"created_at": "2022-09-04T14:39:30.433734Z",
"structure_string": "Na1 Mg14 Mo1\n1.0\n6.393118 0.000000 -0.000000\n-3.196559 5.536602 -0.000000\n0.000000 0.000000 9.994996\nNa Mg Mo\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Na\n0.170596 0.835298 0.125000 Mg\n0.166287 0.833143 0.625000 Mg\n0.664702 0.329404 0.125000 Mg\n0.666857 0.333713 0.625000 Mg\n0.664702 0.835298 0.125000 Mg\n0.666857 0.833143 0.625000 Mg\n0.328986 0.171014 0.386929 Mg\n0.328986 0.171014 0.863071 Mg\n0.328986 0.657974 0.386929 Mg\n0.328986 0.657974 0.863071 Mg\n0.842026 0.171014 0.386929 Mg\n0.842026 0.171014 0.863071 Mg\n0.833333 0.666667 0.373260 Mg\n0.833333 0.666667 0.876740 Mg\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Mo"
],
"chemical_system": "Mg-Mo-Na",
"density": 2.1553217339349917,
"density_atomic": 0.0452252870760128,
"volume": 353.7843767162353,
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"formula_full": "Na1 Mg14 Mo1",
"formula_reduced": "NaMg14Mo",
"formula_anonymous": "ABC14",
"energy": -32.33747458,
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"energy_uncorrected": -32.33747458,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:30.633000Z",
"spacegroup": 187
},
{
"id": "mp-1017321",
"created_at": "2022-09-04T14:42:15.208100Z",
"structure_string": "Na2 Mg12 Mo2\n1.0\n4.353324 0.000000 0.000000\n0.000000 8.832559 0.000000\n0.000000 0.000000 8.898605\nNa Mg Mo\n2 12 2\ndirect\n0.500000 0.000000 0.870517 Na\n0.500000 0.500000 0.370517 Na\n0.500000 0.252948 0.624899 Mg\n0.500000 0.747052 0.624899 Mg\n0.000000 0.231985 0.375992 Mg\n0.000000 0.768015 0.375992 Mg\n0.000000 0.000000 0.602636 Mg\n0.000000 0.000000 0.148653 Mg\n0.500000 0.752948 0.124899 Mg\n0.500000 0.247052 0.124899 Mg\n0.000000 0.731985 0.875992 Mg\n0.000000 0.268015 0.875992 Mg\n0.000000 0.500000 0.102636 Mg\n0.000000 0.500000 0.648653 Mg\n0.500000 0.000000 0.376416 Mo\n0.500000 0.500000 0.876416 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Mo"
],
"chemical_system": "Mg-Mo-Na",
"density": 2.569813578522813,
"density_atomic": 0.046761724092016975,
"volume": 342.1601814448812,
"volume_molar": 12.878354844551342,
"formula_full": "Na2 Mg12 Mo2",
"formula_reduced": "NaMg6Mo",
"formula_anonymous": "ABC6",
"energy": -40.06178316,
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"updated_at": "2021-11-28T01:35:39.107000Z",
"spacegroup": 38
},
{
"id": "mp-1221409",
"created_at": "2022-09-04T14:48:13.493766Z",
"structure_string": "Na2 Mg5 Mo6 O24\n1.0\n-0.037234 0.012338 7.054204\n-3.843049 7.510984 -1.996100\n-6.637515 -7.555963 -2.648931\nNa Mg Mo O\n2 5 6 24\ndirect\n0.005176 0.502431 0.006715 Na\n0.285860 0.292219 0.300509 Na\n0.380974 0.956781 0.106963 Mg\n0.629520 0.047242 0.897828 Mg\n0.954823 0.796972 0.481459 Mg\n0.037013 0.196517 0.513688 Mg\n0.723125 0.721612 0.698308 Mg\n0.406826 0.742248 0.375040 Mo\n0.595483 0.271738 0.632991 Mo\n0.882011 0.902517 0.165532 Mo\n0.114369 0.086603 0.830052 Mo\n0.785807 0.336006 0.237800 Mo\n0.220454 0.665277 0.761206 Mo\n0.245670 0.812683 0.469092 O\n0.753362 0.195352 0.538249 O\n0.668494 0.964237 0.073985 O\n0.331659 0.025235 0.915671 O\n0.825446 0.685075 0.077822 O\n0.159767 0.301075 0.920750 O\n0.118112 0.003601 0.143347 O\n0.869576 0.970822 0.840522 O\n0.445858 0.858471 0.262011 O\n0.581704 0.167519 0.757495 O\n0.264501 0.529820 0.258474 O\n0.714178 0.500763 0.725601 O\n0.792561 0.291479 0.058813 O\n0.223713 0.706194 0.940798 O\n0.832884 0.556298 0.328369 O\n0.157808 0.444638 0.672005 O\n0.918329 0.940248 0.353735 O\n0.079588 0.056184 0.645238 O\n0.976185 0.267705 0.339585 O\n0.017970 0.735379 0.667214 O\n0.649205 0.749809 0.505140 O\n0.342582 0.232377 0.511303 O\n0.534701 0.218452 0.227942 O\n0.474709 0.768418 0.758747 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Mg-Mo-Na-O",
"density": 3.355029990895489,
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"volume": 557.8619664504375,
"volume_molar": 9.079792666526846,
"formula_full": "Na2 Mg5 Mo6 O24",
"formula_reduced": "Na2Mg5(MoO4)6",
"formula_anonymous": "A2B5C6D24",
"energy": -282.44395328,
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"updated_at": "2021-11-28T01:38:45.693000Z",
"spacegroup": 1
},
{
"id": "mp-1210397",
"created_at": "2022-09-04T14:45:39.734353Z",
"structure_string": "Na3 Mg4 Mo6 O24\n1.0\n7.106106 0.000000 0.000000\n-2.063333 8.568421 0.000000\n-2.731648 -3.800505 9.354486\nNa Mg Mo O\n3 4 6 24\ndirect\n0.285944 0.291590 0.801224 Na\n0.714056 0.708410 0.198776 Na\n0.000000 0.500000 0.500000 Na\n0.042538 0.199575 0.017216 Mg\n0.957462 0.800425 0.982784 Mg\n0.624163 0.043760 0.397398 Mg\n0.375837 0.956240 0.602602 Mg\n0.594165 0.256986 0.130753 Mo\n0.405835 0.743014 0.869247 Mo\n0.117487 0.094542 0.333881 Mo\n0.882513 0.905458 0.666119 Mo\n0.215085 0.664074 0.261067 Mo\n0.784915 0.335926 0.738933 Mo\n0.175272 0.309544 0.422539 O\n0.824728 0.690456 0.577461 O\n0.162716 0.445181 0.170795 O\n0.837284 0.554819 0.829205 O\n0.565756 0.147059 0.248010 O\n0.434244 0.852941 0.751990 O\n0.535846 0.219235 0.731900 O\n0.464154 0.780765 0.268100 O\n0.077997 0.056828 0.146042 O\n0.922003 0.943172 0.853958 O\n0.120942 0.005597 0.647946 O\n0.879058 0.994403 0.352054 O\n0.732563 0.473110 0.240820 O\n0.267437 0.526890 0.759180 O\n0.346125 0.236464 0.010725 O\n0.653875 0.763536 0.989275 O\n0.329941 0.030554 0.421894 O\n0.670059 0.969446 0.578106 O\n0.216662 0.708965 0.441017 O\n0.783338 0.291035 0.558983 O\n0.753781 0.188373 0.034036 O\n0.246219 0.811627 0.965964 O\n0.022995 0.730646 0.160095 O\n0.977005 0.269354 0.839905 O\n",
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"elements": [
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"formula_full": "Na3 Mg4 Mo6 O24",
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"spacegroup": 2
},
{
"id": "mp-1210518",
"created_at": "2022-09-04T14:45:35.743081Z",
"structure_string": "Na6 Mg4 Mo6 O24\n1.0\n6.807831 6.192772 0.000000\n-6.807831 6.192772 0.000000\n0.000000 2.803896 6.622615\nNa Mg Mo O\n6 4 6 24\ndirect\n0.235689 0.764311 0.250000 Na\n0.764311 0.235689 0.750000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.528878 0.471122 0.250000 Na\n0.471122 0.528878 0.750000 Na\n0.555173 0.870282 0.374107 Mg\n0.444827 0.129718 0.625893 Mg\n0.129718 0.444827 0.125893 Mg\n0.870282 0.555173 0.874107 Mg\n0.781590 0.218410 0.250000 Mo\n0.218410 0.781590 0.750000 Mo\n0.378733 0.159731 0.126116 Mo\n0.621267 0.840269 0.873884 Mo\n0.840269 0.621267 0.373884 Mo\n0.159731 0.378733 0.626116 Mo\n0.456301 0.097609 0.337739 O\n0.543699 0.902391 0.662261 O\n0.902391 0.543699 0.162261 O\n0.097609 0.456301 0.837739 O\n0.506263 0.849894 0.112382 O\n0.493737 0.150106 0.887618 O\n0.150106 0.493737 0.387618 O\n0.849894 0.506263 0.612382 O\n0.204114 0.036500 0.189672 O\n0.795886 0.963500 0.810328 O\n0.963500 0.795886 0.310328 O\n0.036500 0.204114 0.689672 O\n0.757496 0.020932 0.226552 O\n0.242504 0.979068 0.773448 O\n0.979068 0.242504 0.273448 O\n0.020932 0.757496 0.726552 O\n0.658078 0.262914 0.474843 O\n0.341922 0.737086 0.525157 O\n0.737086 0.341922 0.025157 O\n0.262914 0.658078 0.974843 O\n0.646831 0.661059 0.404857 O\n0.353169 0.338941 0.595143 O\n0.338941 0.353169 0.095143 O\n0.661059 0.646831 0.904857 O\n",
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"formula_full": "Na6 Mg4 Mo6 O24",
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{
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"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:40:10.443008Z",
"structure_string": "Mg14 Nb1 Mo1\n1.0\n6.325291 0.138103 0.000000\n-3.043045 5.270708 0.000000\n0.000000 0.000000 10.033562\nMg Nb Mo\n14 1 1\ndirect\n0.166795 0.333397 0.625000 Mg\n0.165171 0.832585 0.625000 Mg\n0.660482 0.328496 0.125000 Mg\n0.663592 0.332698 0.625000 Mg\n0.660482 0.831985 0.125000 Mg\n0.663592 0.830894 0.625000 Mg\n0.327891 0.161949 0.363542 Mg\n0.327891 0.161949 0.886458 Mg\n0.327891 0.665943 0.363542 Mg\n0.327891 0.665943 0.886458 Mg\n0.847315 0.173658 0.371602 Mg\n0.847315 0.173658 0.878398 Mg\n0.850378 0.675190 0.364748 Mg\n0.850378 0.675190 0.885252 Mg\n0.156029 0.328014 0.125000 Nb\n0.156905 0.828452 0.125000 Mo\n",
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"chemical_system": "Mg-Mo-Nb",
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},
{
"id": "mp-1026510",
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{
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}