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{
"id": "jvasp-94912",
"created_at": "2022-09-04T14:35:42.714722Z",
"updated_at": "2022-09-04T14:35:42.714752Z",
"structure_string": "Mn2 B4 Mo1\n1.0\n0.000000 0.000000 3.013543\n3.099205 -0.000000 0.000000\n-1.549602 6.424635 -1.506772\nMn B Mo\n2 4 1\ndirect\n0.186341 0.186341 0.372682 Mn\n0.813658 0.813658 0.627317 Mn\n0.352514 0.352514 0.705026 B\n0.647486 0.647485 0.294973 B\n0.927747 0.427747 0.855495 B\n0.072252 0.572252 0.144504 B\n0.500000 -0.000000 -0.000000 Mo\n",
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{
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"structure_string": "Na6 Mn2 B2 S2 O14\n1.0\n0.000000 5.257519 0.014281\n6.840676 0.000000 0.000000\n0.000000 -0.089328 -9.017011\nNa Mn B S O\n6 2 2 2 14\ndirect\n0.250479 0.750000 0.064755 Na\n0.761943 0.008286 0.238111 Na\n0.761943 0.491714 0.238111 Na\n0.238056 0.508286 0.761889 Na\n0.238056 0.991715 0.761889 Na\n0.749521 0.250000 0.935245 Na\n0.242781 0.250000 0.337342 Mn\n0.757219 0.750000 0.662658 Mn\n0.732810 0.750000 0.938639 B\n0.267190 0.250000 0.061361 B\n0.289606 0.750000 0.417351 S\n0.710394 0.250000 0.582649 S\n0.519659 0.750000 0.842264 O\n0.786329 0.075403 0.670587 O\n0.786329 0.424597 0.670587 O\n0.427536 0.250000 0.558807 O\n0.163926 0.750000 0.563720 O\n0.836074 0.250000 0.436280 O\n0.710485 0.750000 0.088579 O\n0.213671 0.575403 0.329413 O\n0.213671 0.924598 0.329413 O\n0.480341 0.250000 0.157736 O\n0.034131 0.250000 0.134674 O\n0.965869 0.750000 0.865326 O\n0.572463 0.750000 0.441193 O\n0.289515 0.250000 0.911421 O\n",
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"volume_molar": 7.511182930711049,
"formula_full": "Na6 Mn2 B2 S2 O14",
"formula_reduced": "Na3MnBSO7",
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{
"id": "jvasp-42949",
"created_at": "2022-09-04T14:38:12.306960Z",
"updated_at": "2022-09-04T14:38:12.306970Z",
"structure_string": "Na6 Mn2 Si2 B2 O14\n1.0\n0.000000 5.223470 0.008154\n6.414811 0.000000 0.000000\n0.000000 -0.361133 -8.877264\nNa Mn Si B O\n6 2 2 2 14\ndirect\n0.229801 0.750000 0.081805 Na\n0.746694 0.989749 0.263160 Na\n0.746694 0.510250 0.263160 Na\n0.253307 0.489749 0.736840 Na\n0.253307 0.010251 0.736840 Na\n0.770200 0.250000 0.918196 Na\n0.215428 0.250000 0.332897 Mn\n0.784572 0.750000 0.667103 Mn\n0.721216 0.250000 0.571176 Si\n0.278785 0.750000 0.428824 Si\n0.278033 0.250000 0.067491 B\n0.721967 0.750000 0.932509 B\n0.528916 0.750000 0.817296 O\n0.785919 0.050128 0.683154 O\n0.785919 0.449871 0.683154 O\n0.412368 0.250000 0.519172 O\n0.106762 0.750000 0.577107 O\n0.893239 0.250000 0.422893 O\n0.684609 0.750000 0.080028 O\n0.214082 0.550128 0.316846 O\n0.214082 0.949871 0.316846 O\n0.471084 0.250000 0.182704 O\n0.038949 0.250000 0.134049 O\n0.961051 0.750000 0.865951 O\n0.587633 0.750000 0.480828 O\n0.315392 0.250000 0.919972 O\n",
"nsites": 26,
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],
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"density": 3.0683206828838276,
"density_atomic": 0.08741356302286467,
"volume": 297.43668031469224,
"volume_molar": 6.889252138623839,
"formula_full": "Na6 Mn2 Si2 B2 O14",
"formula_reduced": "Na3MnSiBO7",
"formula_anonymous": "ABCD3E7",
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},
{
"id": "jvasp-56684",
"created_at": "2022-09-04T14:38:34.617469Z",
"updated_at": "2022-09-04T14:38:34.617505Z",
"structure_string": "Mn2 B8 O14\n1.0\n5.221025 0.000000 -0.000000\n0.000000 5.687321 -2.937849\n-0.000000 -0.003679 6.401293\nMn B O\n2 8 14\ndirect\n0.750001 0.775231 0.775231 Mn\n0.250000 0.224769 0.224769 Mn\n0.750001 0.319795 0.081839 B\n0.250000 0.918160 0.680204 B\n0.000000 0.706034 0.293965 B\n0.000000 0.293965 0.706034 B\n0.500000 0.293965 0.706034 B\n0.750001 0.081839 0.319795 B\n0.250000 0.680205 0.918160 B\n0.500000 0.706034 0.293965 B\n0.250000 0.757240 0.190495 O\n0.976288 0.453520 0.189167 O\n0.476287 0.810833 0.546479 O\n0.523714 0.453520 0.189167 O\n0.750001 0.809505 0.242759 O\n0.976288 0.189167 0.453520 O\n0.750001 0.094515 0.094515 O\n0.523714 0.189167 0.453520 O\n0.250000 0.190495 0.757240 O\n0.750001 0.242759 0.809504 O\n0.023713 0.546479 0.810832 O\n0.250000 0.905484 0.905484 O\n0.476287 0.546479 0.810832 O\n0.023713 0.810833 0.546479 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.12630163569375058,
"volume": 190.0212920297716,
"volume_molar": 4.768062366668127,
"formula_full": "Mn2 B8 O14",
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"formula_anonymous": "AB4C7",
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"spacegroup": 63
},
{
"id": "jvasp-49112",
"created_at": "2022-09-04T14:36:57.885383Z",
"updated_at": "2022-09-04T14:36:57.885401Z",
"structure_string": "Mn2 B2 O6\n1.0\n2.322310 1.340786 4.855529\n-2.322310 1.340786 4.855529\n-0.000000 -2.681572 4.855529\nMn B O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500001 0.500001 0.499999 Mn\n0.250000 0.250000 0.249999 B\n0.750001 0.750001 0.749998 B\n0.250001 0.951517 0.548482 O\n0.048484 0.451517 0.749999 O\n0.451517 0.750001 0.048483 O\n0.548484 0.250001 0.951515 O\n0.951517 0.548485 0.249999 O\n0.750001 0.048484 0.451515 O\n",
"nsites": 10,
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"elements": [
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"density": 4.164400771534415,
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"volume": 90.71256797939077,
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"formula_full": "Mn2 B2 O6",
"formula_reduced": "MnBO3",
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"spacegroup": 167
},
{
"id": "jvasp-55401",
"created_at": "2022-09-04T14:38:29.616509Z",
"updated_at": "2022-09-04T14:38:29.616534Z",
"structure_string": "Mn6 B4 O12\n1.0\n4.669829 -0.000000 0.000000\n-0.000000 5.684841 0.000000\n0.000000 0.000000 8.735194\nMn B O\n6 4 12\ndirect\n0.000000 0.500000 0.810696 Mn\n0.500000 0.000000 0.689303 Mn\n0.000000 0.500000 0.189303 Mn\n0.500000 0.000000 0.310696 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.037599 0.241916 0.500000 B\n0.462401 0.741916 0.000000 B\n0.962402 0.758084 0.500000 B\n0.537599 0.258084 0.000000 B\n0.749041 0.682008 0.000000 O\n0.249041 0.817992 0.500000 O\n0.750960 0.182008 0.500000 O\n0.250959 0.317992 0.000000 O\n0.188280 0.286734 0.635350 O\n0.311720 0.786734 0.135351 O\n0.688280 0.213266 0.864649 O\n0.311720 0.786734 0.864649 O\n0.811721 0.713266 0.364649 O\n0.688280 0.213266 0.135351 O\n0.811721 0.713266 0.635350 O\n0.188280 0.286734 0.364649 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.044845730285653,
"density_atomic": 0.09487042058929691,
"volume": 231.89525105238118,
"volume_molar": 6.347753833695354,
"formula_full": "Mn6 B4 O12",
"formula_reduced": "Mn3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 3.7981534446186,
"spacegroup": 58
},
{
"id": "jvasp-109423",
"created_at": "2022-09-04T14:38:27.806497Z",
"updated_at": "2022-09-04T14:38:27.806516Z",
"structure_string": "Mn1 Sn1 B2 O6\n1.0\n4.364697 -0.015236 3.839164\n1.726848 4.008592 3.839163\n-0.023241 -0.015236 5.812850\nMn Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500001 0.499999 0.499998 Sn\n0.754054 0.754050 0.754051 B\n0.245950 0.245947 0.245948 B\n0.045109 0.744867 0.469384 O\n0.744868 0.469384 0.045108 O\n0.530616 0.954890 0.255132 O\n0.469385 0.045108 0.744867 O\n0.954895 0.255130 0.530613 O\n0.255133 0.530614 0.954892 O\n",
"nsites": 10,
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],
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"density_atomic": 0.09768527804202126,
"volume": 102.36957093676185,
"volume_molar": 6.16483965721985,
"formula_full": "Mn1 Sn1 B2 O6",
"formula_reduced": "MnSn(BO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.1476915108045977,
"spacegroup": 148
},
{
"id": "jvasp-12648",
"created_at": "2022-09-04T14:37:19.785837Z",
"updated_at": "2022-09-04T14:37:19.785857Z",
"structure_string": "Mn1 Sn1 B2 O6\n1.0\n4.369392 -0.014845 3.838555\n1.728230 4.013108 3.838555\n-0.022639 -0.014845 5.815977\nMn Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.499999 0.500002 0.500000 Sn\n0.754059 0.754063 0.754061 B\n0.245940 0.245940 0.245940 B\n0.045014 0.744455 0.470218 O\n0.744452 0.470218 0.045016 O\n0.529781 0.954986 0.255548 O\n0.470215 0.045017 0.744454 O\n0.954985 0.255548 0.529782 O\n0.255545 0.529785 0.954986 O\n",
"nsites": 10,
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"density": 4.7125592299898535,
"density_atomic": 0.09743551143573552,
"volume": 102.63198553225219,
"volume_molar": 6.180642633535063,
"formula_full": "Mn1 Sn1 B2 O6",
"formula_reduced": "MnSn(BO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.1483015108045977,
"spacegroup": 148
},
{
"id": "jvasp-21804",
"created_at": "2022-09-04T14:38:26.963874Z",
"updated_at": "2022-09-04T14:38:26.963905Z",
"structure_string": "Mn10 B4 P2\n1.0\n4.969907 -0.000000 -2.320929\n-1.083795 4.850319 -2.320777\n-0.067017 -0.083433 6.338096\nMn B P\n10 4 2\ndirect\n0.698255 0.198245 0.723113 Mn\n0.975139 0.475125 0.276886 Mn\n0.000000 0.000000 0.000000 Mn\n0.500001 0.500000 -0.000000 Mn\n0.024862 0.524875 0.723114 Mn\n0.198252 0.024875 0.723114 Mn\n0.524858 0.698245 0.723113 Mn\n0.801749 0.975125 0.276886 Mn\n0.475143 0.301756 0.276887 Mn\n0.301746 0.801756 0.276887 Mn\n0.375629 0.875637 -0.000001 B\n0.124372 0.375637 -0.000001 B\n0.875630 0.624363 0.000001 B\n0.624372 0.124363 0.000001 B\n0.750000 0.750000 0.500000 P\n0.250001 0.250000 0.500000 P\n",
"nsites": 16,
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"elements": [
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"density": 7.20510699322843,
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"formula_full": "Mn10 B4 P2",
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"spacegroup": 140
},
{
"id": "jvasp-23849",
"created_at": "2022-09-04T14:37:41.843847Z",
"updated_at": "2022-09-04T14:37:41.843878Z",
"structure_string": "Sm4 Mn4 B16\n1.0\n3.497428 0.000000 0.000000\n0.000000 5.957526 -0.000000\n0.000000 -0.000000 11.524372\nSm Mn B\n4 4 16\ndirect\n0.000000 0.376494 0.651045 Sm\n0.000000 0.623507 0.348955 Sm\n0.000000 0.876494 0.848955 Sm\n0.000000 0.123506 0.151045 Sm\n0.000000 0.376426 0.918165 Mn\n0.000000 0.623574 0.081834 Mn\n0.000000 0.876427 0.581834 Mn\n0.000000 0.123574 0.418166 Mn\n0.500000 0.641638 0.532759 B\n0.500000 0.358363 0.467241 B\n0.500000 0.222764 0.818014 B\n0.500000 0.777237 0.181986 B\n0.500000 0.722764 0.681986 B\n0.500000 0.277236 0.318014 B\n0.500000 0.111374 0.545569 B\n0.500000 0.475418 0.188841 B\n0.500000 0.611375 0.954431 B\n0.500000 0.388626 0.045569 B\n0.500000 0.858363 0.032759 B\n0.500000 0.524582 0.811159 B\n0.500000 0.975419 0.311159 B\n0.500000 0.024582 0.688841 B\n0.500000 0.888626 0.454431 B\n0.500000 0.141637 0.967241 B\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.09994918199091679,
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"volume_molar": 6.025202648028957,
"formula_full": "Sm4 Mn4 B16",
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"spacegroup": 55
},
{
"id": "jvasp-94853",
"created_at": "2022-09-04T14:36:22.282133Z",
"updated_at": "2022-09-04T14:36:22.282160Z",
"structure_string": "Ta1 Mn2 B4\n1.0\n-0.000000 -0.000000 3.034751\n3.176291 -0.000000 -0.000000\n-1.588145 6.440699 -1.517375\nTa Mn B\n1 2 4\ndirect\n0.500000 0.000000 0.000000 Ta\n0.187427 0.187427 0.374853 Mn\n0.812575 0.812574 0.625147 Mn\n0.353627 0.353627 0.707252 B\n0.646374 0.646374 0.292748 B\n0.927585 0.427585 0.855167 B\n0.072417 0.572416 0.144833 B\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.11275133416408864,
"volume": 62.08352257555374,
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"formula_full": "Ta1 Mn2 B4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 71
},
{
"id": "jvasp-62694",
"created_at": "2022-09-04T14:36:14.136238Z",
"updated_at": "2022-09-04T14:36:14.136258Z",
"structure_string": "Tb4 Mn4 B16\n1.0\n3.440373 0.000000 0.000000\n0.000000 5.913978 -0.000000\n0.000000 0.000000 11.434781\nTb Mn B\n4 4 16\ndirect\n0.000000 0.125394 0.849463 Tb\n0.000000 0.874607 0.150537 Tb\n0.000000 0.374606 0.349463 Tb\n0.000000 0.625394 0.650537 Tb\n0.000000 0.126805 0.583394 Mn\n0.000000 0.873195 0.416606 Mn\n0.000000 0.373195 0.083394 Mn\n0.000000 0.626805 0.916606 Mn\n0.500000 0.525062 0.190428 B\n0.500000 0.474938 0.809572 B\n0.500000 0.888107 0.546115 B\n0.500000 0.111894 0.453885 B\n0.500000 0.611894 0.046115 B\n0.500000 0.388107 0.953885 B\n0.500000 0.861053 0.967781 B\n0.500000 0.780087 0.816665 B\n0.500000 0.638947 0.467782 B\n0.500000 0.361053 0.532218 B\n0.500000 0.025062 0.309572 B\n0.500000 0.219913 0.183334 B\n0.500000 0.719913 0.316666 B\n0.500000 0.280087 0.683334 B\n0.500000 0.138947 0.032218 B\n0.500000 0.974938 0.690428 B\n",
"nsites": 24,
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],
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"volume": 232.65537298587319,
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"formula_full": "Tb4 Mn4 B16",
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}
]
}