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{
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{
"id": "mp-1185896",
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"structure_string": "Mg1 Mo1 O3\n1.0\n4.002462 0.000000 0.000000\n0.000000 4.002462 0.000000\n0.000000 0.000000 4.002462\nMg Mo O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Mg1 Mo6 O16\n1.0\n6.227144 -0.030550 -0.108442\n-3.140653 5.379776 0.173205\n-0.175785 0.227230 10.020534\nMg Mo O\n1 6 16\ndirect\n0.199051 0.365046 0.986894 Mg\n0.663637 0.798849 0.234246 Mo\n0.851536 0.178546 0.731089 Mo\n0.131735 0.335315 0.276883 Mo\n0.817620 0.651344 0.780742 Mo\n0.340481 0.141778 0.737421 Mo\n0.189484 0.877894 0.241713 Mo\n0.844491 0.143278 0.153414 O\n0.701922 0.860616 0.671683 O\n0.161773 0.303610 0.641448 O\n0.872890 0.713213 0.136722 O\n0.289195 0.201375 0.146234 O\n0.131855 0.849843 0.659323 O\n0.486980 0.451985 0.861221 O\n0.029123 0.521197 0.351204 O\n0.478110 0.959885 0.328704 O\n0.495768 0.021523 0.846985 O\n0.002581 0.984265 0.357126 O\n0.033776 0.034164 0.861790 O\n0.320098 0.647436 0.132780 O\n0.971087 0.445399 0.861352 O\n0.493712 0.532946 0.355390 O\n0.659767 0.345080 0.643419 O\n",
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"formula_reduced": "Mg(Mo3O8)2",
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"updated_at": "2021-11-28T01:35:39.822000Z",
"spacegroup": 1
},
{
"id": "mp-1342607",
"created_at": "2022-09-04T14:46:06.972891Z",
"structure_string": "Mg4 Mo4 O12\n1.0\n5.279528 0.000000 0.000000\n0.000000 5.403173 0.000000\n0.000000 0.000000 7.850493\nMg Mo O\n4 4 12\ndirect\n0.509809 0.036440 0.750000 Mg\n0.009809 0.463560 0.250000 Mg\n0.990191 0.536440 0.750000 Mg\n0.490191 0.963560 0.250000 Mg\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.373387 0.591321 0.250000 O\n0.873387 0.908679 0.750000 O\n0.126613 0.091321 0.250000 O\n0.626613 0.408679 0.750000 O\n0.167166 0.320247 0.929935 O\n0.667166 0.179753 0.070065 O\n0.332834 0.820247 0.570065 O\n0.832834 0.679753 0.429935 O\n0.167166 0.320247 0.570065 O\n0.667166 0.179753 0.429935 O\n0.832834 0.679753 0.070065 O\n0.332834 0.820247 0.929935 O\n",
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"elements": [
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"volume": 223.94475808554958,
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"formula_full": "Mg4 Mo4 O12",
"formula_reduced": "MgMoO3",
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"energy": -156.64638635999998,
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"spacegroup": 62
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{
"id": "mp-1041465",
"created_at": "2022-09-04T14:40:57.054643Z",
"structure_string": "Mg2 Mo6 P6 O26\n1.0\n6.656245 0.000000 0.000000\n0.000000 7.821982 0.000000\n0.000000 1.777664 10.401534\nMg Mo P O\n2 6 6 26\ndirect\n0.750000 0.394051 0.174580 Mg\n0.250000 0.605949 0.825420 Mg\n0.250000 0.640023 0.205950 Mo\n0.750000 0.359977 0.794050 Mo\n0.250000 0.230802 0.437894 Mo\n0.500000 0.000000 0.000000 Mo\n0.750000 0.769198 0.562106 Mo\n0.000000 0.000000 0.000000 Mo\n0.250000 0.783423 0.501046 P\n0.750000 0.216577 0.498954 P\n0.250000 0.269461 0.766181 P\n0.750000 0.730539 0.233819 P\n0.750000 0.679330 0.893834 P\n0.250000 0.320670 0.106166 P\n0.750000 0.640619 0.753046 O\n0.567733 0.253823 0.405653 O\n0.250000 0.205065 0.639471 O\n0.549668 0.774429 0.908442 O\n0.750000 0.346072 0.595604 O\n0.750000 0.114228 0.896900 O\n0.250000 0.653928 0.404396 O\n0.049668 0.225571 0.091558 O\n0.250000 0.969316 0.423182 O\n0.750000 0.030684 0.576818 O\n0.072273 0.391134 0.787692 O\n0.250000 0.885772 0.103100 O\n0.572273 0.608866 0.212308 O\n0.750000 0.492521 0.975374 O\n0.750000 0.794935 0.360529 O\n0.450332 0.225571 0.091558 O\n0.932267 0.253823 0.405653 O\n0.432267 0.746177 0.594347 O\n0.427727 0.391134 0.787692 O\n0.250000 0.359381 0.246954 O\n0.750000 0.895290 0.125381 O\n0.250000 0.104710 0.874619 O\n0.927727 0.608866 0.212308 O\n0.950332 0.774429 0.908442 O\n0.067733 0.746177 0.594347 O\n0.250000 0.507479 0.024626 O\n",
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"elements": [
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],
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"density": 3.759441480667295,
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"volume": 541.556164960774,
"volume_molar": 8.153318637098902,
"formula_full": "Mg2 Mo6 P6 O26",
"formula_reduced": "MgMo3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -326.29712512000003,
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"updated_at": "2021-11-28T01:35:02.299000Z",
"spacegroup": 11
},
{
"id": "mp-1040870",
"created_at": "2022-09-04T14:40:07.928621Z",
"structure_string": "Mg4 Mo8 P8 O36\n1.0\n6.656392 0.000000 0.000000\n0.000000 7.228301 0.000000\n0.000000 0.000000 14.915392\nMg Mo P O\n4 8 8 36\ndirect\n0.750000 0.928274 0.770640 Mg\n0.750000 0.571726 0.270640 Mg\n0.250000 0.428274 0.729360 Mg\n0.250000 0.071726 0.229360 Mg\n0.750000 0.371177 0.875895 Mo\n0.250000 0.628823 0.124105 Mo\n0.250000 0.871177 0.624105 Mo\n0.750000 0.128823 0.375895 Mo\n0.500000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.250000 0.378456 0.920931 P\n0.750000 0.621544 0.079069 P\n0.750000 0.878456 0.579069 P\n0.250000 0.121544 0.420931 P\n0.750000 0.397534 0.691612 P\n0.750000 0.102466 0.191612 P\n0.250000 0.897534 0.808388 P\n0.250000 0.602466 0.308388 P\n0.050666 0.603787 0.363265 O\n0.550666 0.396213 0.636735 O\n0.949334 0.103787 0.136735 O\n0.449334 0.896213 0.863265 O\n0.949334 0.396213 0.636735 O\n0.449334 0.603787 0.363265 O\n0.050666 0.896213 0.863265 O\n0.550666 0.103787 0.136735 O\n0.250000 0.313530 0.470597 O\n0.750000 0.686470 0.529403 O\n0.750000 0.813530 0.029403 O\n0.250000 0.186470 0.970597 O\n0.750000 0.114326 0.934771 O\n0.250000 0.885674 0.065229 O\n0.250000 0.614326 0.565229 O\n0.750000 0.385674 0.434771 O\n0.750000 0.218078 0.751547 O\n0.250000 0.781922 0.248453 O\n0.250000 0.718078 0.748453 O\n0.750000 0.281922 0.251547 O\n0.429324 0.112370 0.354569 O\n0.929324 0.887630 0.645431 O\n0.570676 0.612370 0.145431 O\n0.070676 0.387630 0.854569 O\n0.570676 0.887630 0.645431 O\n0.070676 0.112370 0.354569 O\n0.429324 0.387630 0.854569 O\n0.929324 0.612370 0.145431 O\n0.750000 0.470226 0.009769 O\n0.250000 0.063583 0.740963 O\n0.250000 0.436417 0.240963 O\n0.750000 0.563583 0.759037 O\n0.750000 0.029774 0.509769 O\n0.250000 0.970226 0.490231 O\n0.250000 0.529774 0.990231 O\n0.750000 0.936417 0.259037 O\n",
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"formula_full": "Mg4 Mo8 P8 O36",
"formula_reduced": "MgMo2P2O9",
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{
"id": "mp-1044052",
"created_at": "2022-09-04T14:47:31.781146Z",
"structure_string": "Mg2 Mo4 P4 O20\n1.0\n0.000000 6.017146 7.884981\n3.773638 0.000000 7.884981\n3.773638 6.017146 0.000000\nMg Mo P O\n2 4 4 20\ndirect\n0.501022 0.998978 0.998978 Mg\n0.251022 0.748978 0.748978 Mg\n0.871928 0.379531 0.380125 Mo\n0.368415 0.380125 0.379531 Mo\n0.870469 0.378072 0.881585 Mo\n0.869875 0.881585 0.378072 Mo\n0.041512 0.555138 0.956535 P\n0.694862 0.208488 0.803184 P\n0.446816 0.956535 0.555138 P\n0.293465 0.803184 0.208488 P\n0.562947 0.721514 0.468446 O\n0.661928 0.175636 0.335669 O\n0.306717 0.675373 0.403127 O\n0.781554 0.002906 0.687053 O\n0.213549 0.064982 0.758538 O\n0.430406 0.087240 0.363369 O\n0.074364 0.588072 0.423232 O\n0.826768 0.335669 0.175636 O\n0.914331 0.423232 0.588072 O\n0.185018 0.036451 0.287069 O\n0.247094 0.468446 0.721514 O\n0.491462 0.287069 0.036451 O\n0.962931 0.758538 0.064982 O\n0.162760 0.819594 0.131016 O\n0.118984 0.363369 0.087240 O\n0.886631 0.131016 0.819594 O\n0.846873 0.635217 0.943283 O\n0.614783 0.403127 0.675373 O\n0.528486 0.687053 0.002906 O\n0.574627 0.943283 0.635217 O\n",
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"spacegroup": 43
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{
"id": "mp-1044530",
"created_at": "2022-09-04T14:45:03.065986Z",
"structure_string": "Pr2 Mg2 Mo4 O12\n1.0\n5.691762 0.000000 0.000000\n0.000000 5.478676 0.000000\n0.000000 5.440721 8.083234\nPr Mg Mo O\n2 2 4 12\ndirect\n0.194740 0.740826 0.250631 Pr\n0.805260 0.740826 0.750631 Pr\n0.701781 0.265289 0.250323 Mg\n0.298219 0.265289 0.750323 Mg\n0.746923 0.000832 0.000446 Mo\n0.743421 0.501689 0.500269 Mo\n0.253077 0.000832 0.500446 Mo\n0.256579 0.501689 0.000269 Mo\n0.669074 0.143203 0.748444 O\n0.455051 0.718311 0.068799 O\n0.460698 0.372596 0.431900 O\n0.931089 0.259515 0.429810 O\n0.942632 0.605240 0.065952 O\n0.202430 0.892527 0.753393 O\n0.330926 0.143203 0.248444 O\n0.539302 0.372596 0.931900 O\n0.544949 0.718311 0.568799 O\n0.068911 0.259515 0.929810 O\n0.057368 0.605240 0.565952 O\n0.797570 0.892527 0.253393 O\n",
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{
"id": "mp-1044288",
"created_at": "2022-09-04T14:45:27.549805Z",
"structure_string": "Mg2 Ti2 Mo2 P6 O24\n1.0\n8.655629 -0.188203 -0.131250\n4.411037 7.449704 -0.131250\n4.411037 2.451333 7.036071\nMg Ti Mo P O\n2 2 2 6 24\ndirect\n0.000977 0.000977 0.000977 Mg\n0.500977 0.500977 0.500977 Mg\n0.145919 0.145919 0.145919 Ti\n0.645919 0.645919 0.645919 Ti\n0.357795 0.357795 0.357795 Mo\n0.857795 0.857795 0.857795 Mo\n0.043623 0.448693 0.757278 P\n0.448693 0.757278 0.043623 P\n0.757278 0.043623 0.448693 P\n0.257278 0.948693 0.543623 P\n0.543623 0.257278 0.948693 P\n0.948693 0.543623 0.257278 P\n0.096039 0.504873 0.327739 O\n0.327739 0.096039 0.504873 O\n0.052762 0.253273 0.914921 O\n0.504873 0.327739 0.096039 O\n0.004873 0.596039 0.827739 O\n0.239196 0.434788 0.601160 O\n0.253273 0.914921 0.052762 O\n0.434788 0.601160 0.239196 O\n0.190053 0.001736 0.379171 O\n0.601160 0.239196 0.434788 O\n0.101160 0.934788 0.739196 O\n0.379171 0.190053 0.001736 O\n0.596039 0.827739 0.004873 O\n0.914921 0.052762 0.253273 O\n0.414921 0.753273 0.552762 O\n0.827739 0.004873 0.596039 O\n0.552762 0.414921 0.753273 O\n0.739196 0.101160 0.934788 O\n0.753273 0.552762 0.414921 O\n0.001736 0.379171 0.190053 O\n0.501736 0.690053 0.879171 O\n0.934788 0.739196 0.101160 O\n0.690053 0.879171 0.501736 O\n0.879171 0.501736 0.690053 O\n",
"nsites": 36,
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"formula_full": "Mg2 Ti2 Mo2 P6 O24",
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{
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},
{
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},
{
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"structure_string": "Mg4 Sb2 Mo2 O12\n1.0\n7.816098 0.000000 0.000000\n0.000000 5.342839 0.000000\n0.000000 0.056306 5.464289\nMg Sb Mo O\n4 2 2 12\ndirect\n0.250000 0.492570 0.444876 Mg\n0.750000 0.507430 0.555124 Mg\n0.250000 0.987028 0.968682 Mg\n0.750000 0.012972 0.031318 Mg\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.570642 0.686395 0.335796 O\n0.928636 0.843173 0.813665 O\n0.070642 0.313605 0.664204 O\n0.428636 0.156827 0.186335 O\n0.571364 0.843173 0.813665 O\n0.071364 0.156827 0.186335 O\n0.750000 0.137805 0.416597 O\n0.929358 0.686395 0.335796 O\n0.250000 0.632747 0.094334 O\n0.429358 0.313605 0.664204 O\n0.250000 0.862195 0.583403 O\n0.750000 0.367253 0.905666 O\n",
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{
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"structure_string": "Mg12 Si12 Mo8 O48\n1.0\n-6.032356 6.032356 6.032356\n6.032356 -6.032356 6.032356\n6.032356 6.032356 -6.032356\nMg Si Mo O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.593551 0.894891 0.372640 O\n0.372640 0.593551 0.894891 O\n0.279089 0.301340 0.906449 O\n0.477749 0.605109 0.198660 O\n0.301340 0.894891 0.022251 O\n0.127360 0.022251 0.220911 O\n0.372640 0.279089 0.477749 O\n0.894891 0.372640 0.593551 O\n0.198660 0.220911 0.593551 O\n0.477749 0.372640 0.279089 O\n0.894891 0.022251 0.301340 O\n0.605109 0.906449 0.127360 O\n0.906449 0.127360 0.605109 O\n0.279089 0.477749 0.372640 O\n0.593551 0.198660 0.220911 O\n0.220911 0.593551 0.198660 O\n0.022251 0.301340 0.894891 O\n0.906449 0.279089 0.301340 O\n0.022251 0.220911 0.127360 O\n0.801340 0.779089 0.406449 O\n0.198660 0.477749 0.605109 O\n0.605109 0.198660 0.477749 O\n0.220911 0.127360 0.022251 O\n0.127360 0.605109 0.906449 O\n0.406449 0.105109 0.627360 O\n0.627360 0.406449 0.105109 O\n0.720911 0.698660 0.093551 O\n0.522251 0.394891 0.801340 O\n0.698660 0.105109 0.977749 O\n0.872640 0.977749 0.779089 O\n0.627360 0.720911 0.522251 O\n0.105109 0.627360 0.406449 O\n0.872640 0.394891 0.093551 O\n0.779089 0.872640 0.977749 O\n0.394891 0.801340 0.522251 O\n0.698660 0.093551 0.720911 O\n0.801340 0.522251 0.394891 O\n0.977749 0.779089 0.872640 O\n0.093551 0.720911 0.698660 O\n0.977749 0.698660 0.105109 O\n0.779089 0.406449 0.801340 O\n0.406449 0.801340 0.779089 O\n0.720911 0.522251 0.627360 O\n0.093551 0.872640 0.394891 O\n0.394891 0.093551 0.872640 O\n0.105109 0.977749 0.698660 O\n0.522251 0.627360 0.720911 O\n0.301340 0.906449 0.279089 O\n",
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}
]
}