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{
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"structure_string": "Mn3 Te1\n1.0\n0.000000 2.987161 2.987161\n2.987161 0.000000 2.987161\n2.987161 2.987161 0.000000\nMn Te\n3 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Te\n",
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{
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{
"id": "mp-1208138",
"created_at": "2022-09-04T14:40:19.051591Z",
"structure_string": "V6 Pb4 O18\n1.0\n8.318622 3.848154 0.000000\n-8.318622 3.848154 0.000000\n0.000000 3.551307 6.202698\nV Pb O\n6 4 18\ndirect\n0.538453 0.026264 0.220828 V\n0.026264 0.538453 0.720828 V\n0.582660 0.422894 0.003879 V\n0.422894 0.582660 0.503879 V\n0.841832 0.162372 0.502777 V\n0.162372 0.841832 0.002777 V\n0.951883 0.044985 0.000470 Pb\n0.044985 0.951883 0.500470 Pb\n0.381205 0.622228 0.004236 Pb\n0.622228 0.381205 0.504236 Pb\n0.387642 0.933929 0.038152 O\n0.933929 0.387642 0.538152 O\n0.613972 0.051698 0.465674 O\n0.051698 0.613972 0.965674 O\n0.788961 0.217487 0.002253 O\n0.217487 0.788961 0.502253 O\n0.641975 0.674824 0.540424 O\n0.674824 0.641975 0.040424 O\n0.025372 0.222009 0.278125 O\n0.222009 0.025372 0.778125 O\n0.791260 0.983517 0.724725 O\n0.983517 0.791260 0.224725 O\n0.511217 0.784635 0.261101 O\n0.784635 0.511217 0.761101 O\n0.312765 0.355703 0.478148 O\n0.355703 0.312765 0.978148 O\n0.510608 0.225251 0.234708 O\n0.225251 0.510608 0.734708 O\n",
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"volume": 397.1133308776455,
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"formula_full": "V6 Pb4 O18",
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{
"id": "mp-569569",
"created_at": "2022-09-04T14:40:19.465613Z",
"structure_string": "Sm2 Al4 Cl16\n1.0\n6.947478 0.000000 0.000000\n0.000000 7.332794 0.000000\n0.000000 0.918031 12.711105\nSm Al Cl\n2 4 16\ndirect\n0.841767 0.500000 0.750000 Sm\n0.158233 0.500000 0.250000 Sm\n0.261724 0.325836 0.919853 Al\n0.738276 0.674164 0.080147 Al\n0.261724 0.674164 0.580147 Al\n0.738276 0.325836 0.419853 Al\n0.305089 0.267758 0.087458 Cl\n0.172590 0.605513 0.879816 Cl\n0.025097 0.171243 0.860310 Cl\n0.827410 0.605513 0.379816 Cl\n0.528597 0.738946 0.658982 Cl\n0.471403 0.738946 0.158982 Cl\n0.694911 0.267758 0.587458 Cl\n0.305089 0.732242 0.412542 Cl\n0.528597 0.261054 0.841018 Cl\n0.471403 0.261054 0.341018 Cl\n0.172590 0.394487 0.620184 Cl\n0.827410 0.394487 0.120184 Cl\n0.694911 0.732242 0.912542 Cl\n0.974903 0.828757 0.139690 Cl\n0.974903 0.171243 0.360310 Cl\n0.025097 0.828757 0.639690 Cl\n",
"nsites": 22,
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"elements": [
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"Cl"
],
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"density": 2.5024870749664396,
"density_atomic": 0.03397368923272692,
"volume": 647.5599352574096,
"volume_molar": 17.7258958211664,
"formula_full": "Sm2 Al4 Cl16",
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{
"id": "mp-1173762",
"created_at": "2022-09-04T14:40:23.256355Z",
"structure_string": "Na12 V8 P8 O40 F4\n1.0\n5.692642 -0.085331 -3.096188\n-1.584591 5.468203 -3.095081\n0.455767 0.602780 28.005924\nNa V P O F\n12 8 8 40 4\ndirect\n0.257149 0.284129 0.749163 Na\n0.256431 0.281475 0.499093 Na\n0.738683 0.263304 0.750198 Na\n0.718922 0.742411 0.751064 Na\n0.256800 0.283974 0.248976 Na\n0.738463 0.261604 0.500000 Na\n0.718687 0.743650 0.500951 Na\n0.220114 0.501714 0.000003 Na\n0.737873 0.262489 0.249800 Na\n0.718726 0.742109 0.250860 Na\n0.713962 0.251195 0.999730 Na\n0.716057 0.750636 0.000890 Na\n0.203545 0.195549 0.849488 V\n0.205958 0.195401 0.600386 V\n0.812238 0.799875 0.901215 V\n0.206000 0.195632 0.350458 V\n0.804493 0.794113 0.649565 V\n0.206480 0.194342 0.098570 V\n0.804672 0.794141 0.399611 V\n0.805810 0.797908 0.150505 V\n0.248770 0.749539 0.874857 P\n0.248747 0.751529 0.625071 P\n0.745956 0.250619 0.874573 P\n0.248721 0.751451 0.375051 P\n0.747109 0.252689 0.624950 P\n0.249176 0.751139 0.125456 P\n0.747032 0.252687 0.374928 P\n0.747910 0.251820 0.125053 P\n0.149272 0.832236 0.919289 O\n0.161759 0.469296 0.829785 O\n0.157359 0.854859 0.831322 O\n0.367776 0.355325 0.928477 O\n0.528744 0.834839 0.917998 O\n0.148373 0.842872 0.669583 O\n0.468655 0.170083 0.830097 O\n0.162460 0.471219 0.581497 O\n0.157193 0.851727 0.580467 O\n0.370690 0.341267 0.679113 O\n0.660979 0.631212 0.822304 O\n0.833541 0.145356 0.918249 O\n0.842952 0.529481 0.921156 O\n0.528889 0.837537 0.668530 O\n0.853461 0.164731 0.831431 O\n0.148469 0.842885 0.419590 O\n0.468908 0.166081 0.579940 O\n0.162488 0.471176 0.331535 O\n0.157210 0.851643 0.330453 O\n0.370585 0.341062 0.429137 O\n0.658828 0.629472 0.570856 O\n0.833264 0.143857 0.667851 O\n0.834014 0.531013 0.670030 O\n0.528870 0.837532 0.418526 O\n0.855843 0.166606 0.582050 O\n0.147208 0.846204 0.169363 O\n0.468805 0.166076 0.329945 O\n0.161637 0.471487 0.081184 O\n0.161724 0.845780 0.079349 O\n0.366705 0.336721 0.177447 O\n0.658920 0.629656 0.320856 O\n0.833343 0.144018 0.417885 O\n0.833902 0.531030 0.420001 O\n0.529114 0.838890 0.169289 O\n0.855856 0.166581 0.332057 O\n0.470865 0.157627 0.080121 O\n0.656598 0.645406 0.071548 O\n0.831542 0.531042 0.169287 O\n0.839463 0.148833 0.169490 O\n0.857751 0.166363 0.082518 O\n0.990833 0.008065 0.749941 F\n0.991129 0.008807 0.499973 F\n0.990883 0.008184 0.250017 F\n0.984958 0.000540 0.999998 F\n",
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"formula_full": "Na12 V8 P8 O40 F4",
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{
"id": "mp-1281818",
"created_at": "2022-09-04T14:40:28.767802Z",
"structure_string": "Sr8 Mn4 Nb4 O24\n1.0\n-3.963533 -4.062205 0.020635\n-3.964014 4.103546 -8.143567\n7.942836 -4.057134 -4.055895\nSr Mn Nb O\n8 4 4 24\ndirect\n0.813488 0.936870 0.625781 Sr\n0.562475 0.188198 0.125800 Sr\n0.314634 0.436689 0.625531 Sr\n0.062665 0.688115 0.125673 Sr\n0.938110 0.311232 0.874213 Sr\n0.686892 0.562768 0.374298 Sr\n0.437394 0.811402 0.874360 Sr\n0.185863 0.062699 0.374431 Sr\n0.250584 0.749975 0.500172 Mn\n0.500093 0.499759 0.999895 Mn\n0.999804 0.999637 0.999924 Mn\n0.750123 0.249917 0.499967 Mn\n0.382388 0.117006 0.750123 Nb\n0.117513 0.382778 0.249873 Nb\n0.883431 0.616976 0.750018 Nb\n0.616994 0.882774 0.250047 Nb\n0.329823 0.921366 0.632265 O\n0.045925 0.209513 0.119686 O\n0.829558 0.421296 0.632142 O\n0.545916 0.709489 0.119877 O\n0.702700 0.045595 0.867568 O\n0.414509 0.332135 0.379234 O\n0.203691 0.545657 0.867355 O\n0.912059 0.831397 0.380555 O\n0.577762 0.176741 0.624249 O\n0.303255 0.451974 0.124147 O\n0.081732 0.675875 0.625161 O\n0.804841 0.951781 0.125176 O\n0.452974 0.290793 0.879912 O\n0.169868 0.579080 0.367189 O\n0.953622 0.790792 0.879766 O\n0.669370 0.079044 0.367309 O\n0.085290 0.168392 0.620965 O\n0.796277 0.454765 0.133241 O\n0.588256 0.669177 0.619991 O\n0.296924 0.954940 0.132660 O\n0.195336 0.047956 0.875202 O\n0.922487 0.323320 0.375959 O\n0.696383 0.548028 0.875278 O\n0.418993 0.824098 0.375008 O\n",
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{
"id": "mp-1046662",
"created_at": "2022-09-04T14:40:23.259020Z",
"structure_string": "Ca8 V10 Te6 O36\n1.0\n5.228619 7.516118 0.000000\n-5.228619 7.516118 0.000000\n0.000000 1.161897 11.467031\nCa V Te O\n8 10 6 36\ndirect\n0.561462 0.852615 0.390688 Ca\n0.573717 0.523210 0.205941 Ca\n0.147385 0.438538 0.609312 Ca\n0.476790 0.426283 0.794059 Ca\n0.934694 0.163961 0.723056 Ca\n0.262714 0.151528 0.898893 Ca\n0.848472 0.737286 0.101107 Ca\n0.836039 0.065306 0.276944 Ca\n0.514943 0.792739 0.933174 V\n0.190393 0.095968 0.444781 V\n0.318725 0.358524 0.319261 V\n0.732326 0.943797 0.819489 V\n0.641476 0.681275 0.680739 V\n0.099972 0.900028 0.000000 V\n0.343182 0.656818 0.500000 V\n0.056203 0.267674 0.180511 V\n0.904032 0.809607 0.555219 V\n0.207261 0.485057 0.066826 V\n0.857931 0.447660 0.893617 Te\n0.214010 0.787202 0.243398 Te\n0.212798 0.785990 0.756602 Te\n0.853848 0.458129 0.393608 Te\n0.541871 0.146152 0.606392 Te\n0.552340 0.142069 0.106383 Te\n0.042791 0.340386 0.796907 O\n0.442065 0.713566 0.803923 O\n0.543810 0.663563 0.544412 O\n0.091674 0.729911 0.505688 O\n0.286434 0.557935 0.196077 O\n0.270089 0.908326 0.494312 O\n0.830873 0.335461 0.268212 O\n0.103221 0.012537 0.853072 O\n0.296029 0.579613 0.669813 O\n0.361807 0.144581 0.411037 O\n0.617384 0.666683 0.047883 O\n0.005258 0.466768 0.091691 O\n0.905343 0.906319 0.683601 O\n0.711876 0.744053 0.824456 O\n0.333317 0.382616 0.952117 O\n0.538816 0.278999 0.237054 O\n0.789475 0.936382 0.447087 O\n0.255947 0.288124 0.175544 O\n0.336437 0.456190 0.455588 O\n0.063618 0.210524 0.552913 O\n0.763607 0.643312 0.301728 O\n0.586340 0.932953 0.650676 O\n0.987463 0.896779 0.146928 O\n0.721001 0.461184 0.762946 O\n0.848765 0.936344 0.929670 O\n0.107213 0.686294 0.005994 O\n0.533232 0.994742 0.908309 O\n0.664539 0.169127 0.731788 O\n0.093681 0.094657 0.316399 O\n0.067047 0.413660 0.349324 O\n0.356688 0.236393 0.698272 O\n0.313706 0.892787 0.994006 O\n0.420387 0.703971 0.330187 O\n0.855419 0.638193 0.588963 O\n0.063656 0.151235 0.070330 O\n0.659614 0.957209 0.203093 O\n",
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"formula_full": "Ca8 V10 Te6 O36",
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"energy": -446.80415529,
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{
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"structure_string": "Na6 Pu2\n1.0\n3.929235 -6.805634 0.000000\n3.929235 6.805634 0.000000\n0.000000 0.000000 5.564583\nNa Pu\n6 2\ndirect\n0.160611 0.321221 0.250000 Na\n0.678779 0.839389 0.250000 Na\n0.160611 0.839389 0.250000 Na\n0.839389 0.678779 0.750000 Na\n0.321221 0.160611 0.750000 Na\n0.839389 0.160611 0.750000 Na\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n",
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"formula_full": "Na6 Pu2",
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{
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{
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{
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"structure_string": "Mn2 Nb1 Fe3 P6 O24\n1.0\n7.540874 -4.350288 0.000000\n7.540874 4.350288 0.000000\n5.031218 0.000000 7.104691\nMn Nb Fe P O\n2 1 3 6 24\ndirect\n0.004748 0.004748 0.004748 Mn\n0.500585 0.500585 0.500585 Mn\n0.856002 0.856002 0.856002 Nb\n0.146981 0.146981 0.146981 Fe\n0.355035 0.355035 0.355035 Fe\n0.644495 0.644495 0.644495 Fe\n0.747089 0.044625 0.450860 P\n0.044625 0.450860 0.747089 P\n0.450860 0.747089 0.044625 P\n0.538268 0.255258 0.957548 P\n0.957548 0.538268 0.255258 P\n0.255258 0.957548 0.538268 P\n0.308385 0.115354 0.507538 O\n0.507538 0.308385 0.115354 O\n0.913471 0.060286 0.263309 O\n0.115354 0.507538 0.308385 O\n0.812451 0.994198 0.616212 O\n0.587808 0.236706 0.444916 O\n0.060286 0.263309 0.913471 O\n0.236706 0.444916 0.587808 O\n0.387693 0.186857 0.996731 O\n0.444916 0.587808 0.236706 O\n0.736564 0.088460 0.936641 O\n0.996731 0.387693 0.186857 O\n0.994198 0.616212 0.812451 O\n0.263309 0.913471 0.060286 O\n0.559761 0.413054 0.762757 O\n0.616212 0.812451 0.994198 O\n0.762757 0.559761 0.413054 O\n0.936641 0.736564 0.088460 O\n0.413054 0.762757 0.559761 O\n0.186857 0.996731 0.387693 O\n0.886453 0.495498 0.687401 O\n0.088460 0.936641 0.736564 O\n0.495498 0.687401 0.886453 O\n0.687401 0.886453 0.495498 O\n",
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{
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}