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{
"id": "mp-1291775",
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"structure_string": "Ba8 Ta4 Mn4 O24\n1.0\n-4.169256 4.169212 0.000007\n-8.305255 -8.305855 -0.000009\n0.000010 -0.000017 8.042872\nBa Ta Mn O\n8 4 4 24\ndirect\n0.013126 0.500371 0.000342 Ba\n0.513223 0.749653 0.500387 Ba\n0.986739 0.000366 0.000451 Ba\n0.486856 0.249622 0.500324 Ba\n0.013122 0.500373 0.499657 Ba\n0.513221 0.749674 0.999620 Ba\n0.986739 0.000364 0.499556 Ba\n0.486851 0.249601 0.999673 Ba\n0.516283 0.499907 0.249980 Ta\n0.016321 0.749986 0.750007 Ta\n0.483716 0.000060 0.249980 Ta\n0.983737 0.250071 0.750012 Ta\n0.511949 0.500763 0.750001 Mn\n0.011950 0.749168 0.250015 Mn\n0.487915 0.000879 0.749964 Mn\n0.988174 0.249257 0.250025 Mn\n0.284479 0.382167 0.249985 O\n0.791769 0.629011 0.750019 O\n0.232110 0.877410 0.250018 O\n0.724259 0.125732 0.749966 O\n0.775435 0.624257 0.250004 O\n0.267846 0.872587 0.749978 O\n0.708326 0.120927 0.250015 O\n0.215623 0.367830 0.750020 O\n0.519665 0.500500 0.501771 O\n0.019751 0.749372 0.001856 O\n0.480199 0.000644 0.501726 O\n0.980391 0.249458 0.001766 O\n0.519673 0.500514 0.998208 O\n0.019750 0.749348 0.498169 O\n0.480219 0.000638 0.998193 O\n0.980411 0.249491 0.498258 O\n0.768204 0.377403 0.249993 O\n0.275627 0.625705 0.750014 O\n0.715733 0.882197 0.250024 O\n0.208253 0.129019 0.749991 O\n0.291574 0.620911 0.250004 O\n0.784358 0.867796 0.749997 O\n0.224461 0.124374 0.250016 O\n0.731965 0.372594 0.750017 O\n",
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},
{
"id": "mp-1100361",
"created_at": "2022-09-04T14:48:29.069887Z",
"structure_string": "Ca16 Sn12 S40\n1.0\n6.802709 0.000000 0.000000\n0.000000 7.171714 0.000000\n0.000000 0.000000 33.028855\nCa Sn S\n16 12 40\ndirect\n0.973902 0.588750 0.570240 Ca\n0.473902 0.911250 0.429760 Ca\n0.026098 0.088750 0.929760 Ca\n0.526098 0.411250 0.070240 Ca\n0.026098 0.411250 0.429760 Ca\n0.526098 0.088750 0.570240 Ca\n0.973902 0.911250 0.070240 Ca\n0.473902 0.588750 0.929760 Ca\n0.511894 0.916838 0.704797 Ca\n0.011894 0.583162 0.295203 Ca\n0.488106 0.416838 0.795203 Ca\n0.988106 0.083162 0.204797 Ca\n0.488106 0.083162 0.295203 Ca\n0.988106 0.416838 0.704797 Ca\n0.511894 0.583162 0.204797 Ca\n0.011894 0.916838 0.795203 Ca\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.996337 0.000362 0.645739 Sn\n0.496337 0.499638 0.354261 Sn\n0.003663 0.500362 0.854261 Sn\n0.503663 0.999638 0.145739 Sn\n0.003663 0.999638 0.354261 Sn\n0.503663 0.500362 0.645739 Sn\n0.996337 0.499638 0.145739 Sn\n0.496337 0.000362 0.854261 Sn\n0.130845 0.951429 0.572686 S\n0.630845 0.548571 0.427314 S\n0.869155 0.451429 0.927314 S\n0.369155 0.048571 0.072686 S\n0.869155 0.048571 0.427314 S\n0.369155 0.451429 0.572686 S\n0.130845 0.548571 0.072686 S\n0.630845 0.951429 0.927314 S\n0.892554 0.044136 0.718038 S\n0.392554 0.455864 0.281962 S\n0.107446 0.544136 0.781962 S\n0.607446 0.955864 0.218038 S\n0.107446 0.955864 0.281962 S\n0.607446 0.544136 0.718038 S\n0.892554 0.455864 0.218038 S\n0.392554 0.044136 0.781962 S\n0.816292 0.314638 0.624638 S\n0.316292 0.185362 0.375362 S\n0.183708 0.814638 0.875362 S\n0.683708 0.685362 0.124638 S\n0.183708 0.685362 0.375362 S\n0.683708 0.814638 0.624638 S\n0.816292 0.185362 0.124638 S\n0.316292 0.314638 0.875362 S\n0.191278 0.701945 0.663856 S\n0.691278 0.798055 0.336144 S\n0.808722 0.201945 0.836144 S\n0.308722 0.298055 0.163856 S\n0.808722 0.298055 0.336144 S\n0.308722 0.201945 0.663856 S\n0.191278 0.798055 0.163856 S\n0.691278 0.701945 0.836144 S\n0.316278 0.189187 0.483029 S\n0.816278 0.310813 0.516971 S\n0.683722 0.689187 0.016971 S\n0.183722 0.810813 0.983029 S\n0.683722 0.810813 0.516971 S\n0.183722 0.689187 0.483029 S\n0.316278 0.310813 0.983029 S\n0.816278 0.189187 0.016971 S\n",
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"formula_full": "Ca16 Sn12 S40",
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"spacegroup": 61
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{
"id": "mp-759279",
"created_at": "2022-09-04T14:47:56.690851Z",
"structure_string": "Li9 Cr4 B8 O24\n1.0\n6.017287 0.000000 0.000000\n-0.020092 8.946004 0.000000\n-0.018719 -3.805907 8.673609\nLi Cr B O\n9 4 8 24\ndirect\n0.290511 0.130096 0.929580 Li\n0.068087 0.291287 0.823429 Li\n0.252243 0.145979 0.416444 Li\n0.725182 0.379067 0.498583 Li\n0.251597 0.614446 0.988368 Li\n0.743835 0.381399 0.016011 Li\n0.241954 0.609794 0.487444 Li\n0.586867 0.724784 0.661597 Li\n0.911920 0.726186 0.158530 Li\n0.534617 0.227659 0.719091 Cr\n0.038380 0.764149 0.779656 Cr\n0.457713 0.768000 0.279988 Cr\n0.969400 0.229347 0.218510 Cr\n0.720418 0.049554 0.924426 B\n0.782688 0.052919 0.422148 B\n0.347642 0.455909 0.691665 B\n0.841995 0.538774 0.806286 B\n0.155772 0.453985 0.188017 B\n0.653562 0.541855 0.307354 B\n0.222162 0.948898 0.583411 B\n0.277593 0.948465 0.080332 B\n0.602731 0.171238 0.899988 O\n0.257698 0.103006 0.703531 O\n0.723185 0.089709 0.576572 O\n0.902086 0.174348 0.400635 O\n0.227019 0.096551 0.197298 O\n0.784549 0.391720 0.812896 O\n0.336388 0.421429 0.823914 O\n0.779746 0.087980 0.078015 O\n0.437913 0.322363 0.569218 O\n0.726620 0.398687 0.304823 O\n0.955741 0.657968 0.927514 O\n0.157352 0.420926 0.318222 O\n0.816248 0.572381 0.676784 O\n0.071134 0.321166 0.057711 O\n0.294725 0.601047 0.688121 O\n0.537634 0.661615 0.426858 O\n0.236054 0.924462 0.930828 O\n0.671177 0.586105 0.180353 O\n0.206103 0.603138 0.187975 O\n0.768461 0.901865 0.814082 O\n0.125890 0.823908 0.604867 O\n0.297464 0.934089 0.437044 O\n0.731244 0.903668 0.312035 O\n0.365580 0.825920 0.117223 O\n",
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"density_atomic": 0.09637909836531919,
"volume": 466.90621476277147,
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"formula_full": "Li9 Cr4 B8 O24",
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{
"id": "mp-1647971",
"created_at": "2022-09-04T14:42:08.869760Z",
"structure_string": "Li2 V2 P8 H8 O28\n1.0\n-2.887468 6.720840 0.292482\n-6.209886 -0.600254 7.458542\n4.137731 -0.446151 7.240208\nLi V P H O\n2 2 8 8 28\ndirect\n0.484501 0.765343 0.240870 Li\n0.515433 0.234416 0.759065 Li\n0.999965 0.500000 0.500031 V\n0.999958 0.999948 0.999965 V\n0.179237 0.105288 0.624609 P\n0.180853 0.604621 0.124771 P\n0.819156 0.395462 0.875247 P\n0.820703 0.894751 0.375313 P\n0.605739 0.882207 0.879516 P\n0.605601 0.382688 0.380040 P\n0.394470 0.617383 0.620032 P\n0.394336 0.117775 0.120479 P\n0.742114 0.844662 0.678942 H\n0.737620 0.344870 0.178283 H\n0.262361 0.655088 0.821778 H\n0.257804 0.155267 0.321007 H\n0.971139 0.476841 0.161641 H\n0.971543 0.975640 0.661370 H\n0.028307 0.024419 0.338597 H\n0.029027 0.523101 0.838599 H\n0.132086 0.269823 0.609196 O\n0.131504 0.770528 0.106818 O\n0.868323 0.229626 0.892989 O\n0.868011 0.730185 0.390818 O\n0.145852 0.085570 0.450248 O\n0.148854 0.584166 0.951003 O\n0.851272 0.415733 0.049124 O\n0.853993 0.914498 0.549639 O\n0.740377 0.977292 0.912092 O\n0.745670 0.472811 0.413501 O\n0.254579 0.527095 0.586700 O\n0.259656 0.022742 0.087819 O\n0.437634 0.719938 0.464215 O\n0.436190 0.220935 0.964274 O\n0.563872 0.779043 0.035691 O\n0.562311 0.280128 0.535745 O\n0.404629 0.027013 0.741782 O\n0.405208 0.528667 0.243391 O\n0.594850 0.471497 0.756648 O\n0.595335 0.972862 0.258113 O\n0.679228 0.792590 0.770495 O\n0.674082 0.292975 0.268975 O\n0.325809 0.707085 0.731030 O\n0.320801 0.207327 0.229528 O\n0.054504 0.018602 0.737968 O\n0.055485 0.518864 0.237937 O\n0.944656 0.481137 0.762192 O\n0.945359 0.981500 0.261917 O\n",
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{
"id": "mp-1309882",
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"structure_string": "Ba8 Ta4 Mn4 O24\n1.0\n0.000122 0.000055 8.006084\n-8.698679 -4.002138 -4.003190\n-0.000088 -8.004000 -0.000025\nBa Ta Mn O\n8 4 4 24\ndirect\n0.749945 0.500002 0.749917 Ba\n0.250029 0.499998 0.250082 Ba\n0.499941 0.999962 0.499850 Ba\n0.000048 0.999978 0.000234 Ba\n0.250041 0.499976 0.749936 Ba\n0.749975 0.500023 0.250087 Ba\n0.000020 0.999960 0.499833 Ba\n0.499926 0.999980 0.000214 Ba\n0.125005 0.749990 0.375016 Ta\n0.625116 0.750160 0.874917 Ta\n0.874916 0.249912 0.125094 Ta\n0.375014 0.249904 0.625008 Ta\n0.124897 0.749737 0.875049 Mn\n0.375392 0.250713 0.124536 Mn\n0.625009 0.750012 0.374864 Mn\n0.874633 0.249392 0.625291 Mn\n0.010489 0.521070 0.489512 O\n0.510623 0.521316 0.989390 O\n0.760507 0.021168 0.239433 O\n0.260660 0.021299 0.739359 O\n0.239340 0.978686 0.260677 O\n0.739518 0.978920 0.760538 O\n0.989374 0.478774 0.010596 O\n0.489457 0.478850 0.510531 O\n0.377914 0.749796 0.375104 O\n0.878137 0.750118 0.874948 O\n0.128084 0.250106 0.124949 O\n0.628056 0.249941 0.625029 O\n0.871908 0.749812 0.375095 O\n0.372037 0.750144 0.874966 O\n0.621939 0.250123 0.124953 O\n0.121918 0.249937 0.625052 O\n0.125075 0.750010 0.121948 O\n0.625091 0.750171 0.621681 O\n0.874670 0.249371 0.872167 O\n0.375235 0.250561 0.371604 O\n0.125031 0.749981 0.628100 O\n0.625118 0.750207 0.128106 O\n0.874674 0.249378 0.378502 O\n0.375238 0.250566 0.877831 O\n",
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{
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"structure_string": "Mo12 H20 N4 Cl28 O2\n1.0\n9.907846 0.000000 0.000000\n4.424763 12.560109 0.000000\n4.211310 2.043751 12.504736\nMo H N Cl O\n12 20 4 28 2\ndirect\n0.578232 0.057083 0.309140 Mo\n0.070113 0.311772 0.060623 Mo\n0.428158 0.937594 0.680094 Mo\n0.929773 0.691041 0.935259 Mo\n0.304518 0.155493 0.519150 Mo\n0.801677 0.524738 0.162323 Mo\n0.711131 0.832872 0.471835 Mo\n0.197849 0.474783 0.835987 Mo\n0.328734 0.913310 0.475815 Mo\n0.831399 0.475443 0.912818 Mo\n0.676383 0.085011 0.524069 Mo\n0.166570 0.523440 0.085498 Mo\n0.784811 0.509842 0.523556 H\n0.275849 0.522100 0.516906 H\n0.813082 0.372692 0.548410 H\n0.320893 0.545151 0.381037 H\n0.740852 0.444071 0.651183 H\n0.240519 0.650650 0.448809 H\n0.640056 0.454502 0.567729 H\n0.141238 0.569963 0.449546 H\n0.873245 0.030072 0.022724 H\n0.379833 0.021968 0.025871 H\n0.035594 0.968799 0.942229 H\n0.544448 0.936647 0.972068 H\n0.021333 0.078012 0.990319 H\n0.524230 0.989826 0.078904 H\n0.923742 0.089361 0.897492 H\n0.428023 0.897114 0.090187 H\n0.231564 0.834579 0.237779 H\n0.725922 0.242114 0.833251 H\n0.286662 0.752345 0.159346 H\n0.785345 0.162899 0.751092 H\n0.745349 0.445374 0.571607 N\n0.245287 0.570705 0.449436 N\n0.965181 0.041669 0.962448 N\n0.470496 0.960595 0.041935 N\n0.856590 0.006117 0.367868 Cl\n0.329056 0.319955 0.954176 Cl\n0.167731 0.039361 0.668199 Cl\n0.642727 0.607034 0.031644 Cl\n0.222636 0.103863 0.385631 Cl\n0.796552 0.340388 0.151708 Cl\n0.700207 0.852653 0.659891 Cl\n0.284059 0.601168 0.896940 Cl\n0.483014 0.240745 0.372163 Cl\n0.010477 0.435263 0.251687 Cl\n0.411062 0.774212 0.630177 Cl\n0.023437 0.634285 0.752380 Cl\n0.625317 0.859094 0.304379 Cl\n0.064913 0.352163 0.815488 Cl\n0.434886 0.133691 0.672157 Cl\n0.861229 0.701090 0.131671 Cl\n0.625006 0.104243 0.112178 Cl\n0.132018 0.113686 0.093136 Cl\n0.351151 0.891157 0.871534 Cl\n0.825971 0.884554 0.884540 Cl\n0.122864 0.326341 0.539959 Cl\n0.611898 0.549637 0.326719 Cl\n0.879602 0.647805 0.458707 Cl\n0.380009 0.449641 0.664292 Cl\n0.818490 0.181242 0.566847 Cl\n0.302219 0.567438 0.185217 Cl\n0.180832 0.821951 0.432389 Cl\n0.672048 0.440131 0.824594 Cl\n0.279685 0.826838 0.162581 O\n0.776563 0.166569 0.825660 O\n",
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"id": "mp-1202438",
"created_at": "2022-09-04T14:43:50.795193Z",
"structure_string": "Tl4 Zn2 H24 S4 O28\n1.0\n6.389716 0.000000 0.000000\n0.000000 12.613670 0.000000\n-2.476691 0.000000 8.938460\nTl Zn H S O\n4 2 24 4 28\ndirect\n0.350210 0.862784 0.618289 Tl\n0.649790 0.362784 0.881711 Tl\n0.649790 0.137216 0.381711 Tl\n0.350210 0.637216 0.118289 Tl\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.312995 0.593996 0.713968 H\n0.687005 0.093996 0.786032 H\n0.687005 0.406004 0.286032 H\n0.312995 0.906004 0.213968 H\n0.083668 0.626918 0.743190 H\n0.916332 0.126918 0.756810 H\n0.916332 0.373082 0.256810 H\n0.083668 0.873082 0.243190 H\n0.933180 0.599040 0.230372 H\n0.066820 0.099040 0.269628 H\n0.066820 0.400960 0.769628 H\n0.933180 0.900960 0.730372 H\n0.996000 0.686994 0.356480 H\n0.004000 0.186994 0.143520 H\n0.004000 0.313006 0.643520 H\n0.996000 0.813006 0.856480 H\n0.333253 0.439243 0.402261 H\n0.666747 0.939243 0.097739 H\n0.666747 0.560757 0.597739 H\n0.333253 0.060757 0.902261 H\n0.318730 0.356832 0.527869 H\n0.681270 0.856832 0.972131 H\n0.681270 0.643168 0.472131 H\n0.318730 0.143168 0.027869 H\n0.736747 0.640607 0.904068 S\n0.263253 0.140607 0.595932 S\n0.263253 0.359393 0.095932 S\n0.736747 0.859393 0.404068 S\n0.600798 0.734619 0.915348 O\n0.399202 0.234619 0.584652 O\n0.399202 0.265381 0.084652 O\n0.600798 0.765381 0.415348 O\n0.780015 0.576805 0.044523 O\n0.219985 0.076805 0.455477 O\n0.219985 0.423195 0.955477 O\n0.780015 0.923195 0.544523 O\n0.613524 0.572480 0.776735 O\n0.386476 0.072480 0.723265 O\n0.386476 0.427520 0.223265 O\n0.613524 0.927520 0.276735 O\n0.946938 0.676404 0.875841 O\n0.053062 0.176404 0.624159 O\n0.053062 0.323596 0.124159 O\n0.946938 0.823596 0.375841 O\n0.160022 0.612575 0.665097 O\n0.839978 0.112575 0.834903 O\n0.839978 0.387425 0.334903 O\n0.160022 0.887425 0.165097 O\n0.029791 0.613414 0.331950 O\n0.970209 0.113414 0.168050 O\n0.970209 0.386586 0.668050 O\n0.029791 0.886586 0.831950 O\n0.296744 0.433114 0.499493 O\n0.703256 0.933114 0.000507 O\n0.703256 0.566886 0.500507 O\n0.296744 0.066886 0.999493 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Tl",
"Zn",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-Tl-Zn",
"density": 3.5698872405456323,
"density_atomic": 0.08606091674431261,
"volume": 720.4199344541296,
"volume_molar": 6.997532663859261,
"formula_full": "Tl4 Zn2 H24 S4 O28",
"formula_reduced": "Tl2ZnH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -341.11709228,
"energy_per_atom": -5.50188858516129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.88109228,
"band_gap": 4.706799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2680106,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.937000Z",
"spacegroup": 14
}
]
}