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{
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{
"id": "mp-769500",
"created_at": "2022-09-04T14:47:19.747166Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.106422 0.000000 0.000000\n-1.476481 7.988268 0.000000\n-3.109670 -3.735917 9.121753\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.267274 0.226228 0.245611 Na\n0.975425 0.514880 0.245026 Na\n0.024575 0.485120 0.754974 Na\n0.732726 0.773772 0.754389 Na\n0.931015 0.180419 0.343549 Mn\n0.443618 0.693937 0.339329 Mn\n0.556382 0.306063 0.660671 Mn\n0.068985 0.819581 0.656451 Mn\n0.200695 0.948246 0.430054 P\n0.696677 0.448655 0.433009 P\n0.303323 0.551345 0.566991 P\n0.799305 0.051754 0.569946 P\n0.774669 0.031258 0.077600 C\n0.280798 0.524877 0.075600 C\n0.719202 0.475123 0.924400 C\n0.225331 0.968742 0.922400 C\n0.305528 0.045878 0.056453 O\n0.802198 0.560745 0.056532 O\n0.422320 0.668323 0.137115 O\n0.921178 0.174621 0.144273 O\n0.727947 0.982966 0.174811 O\n0.236007 0.482413 0.178636 O\n0.271383 0.827570 0.325470 O\n0.090264 0.033109 0.331166 O\n0.785895 0.342399 0.335946 O\n0.581925 0.525257 0.330354 O\n0.158204 0.404168 0.423467 O\n0.569649 0.321854 0.472777 O\n0.071696 0.820924 0.469164 O\n0.652304 0.908728 0.428741 O\n0.347696 0.091272 0.571259 O\n0.430351 0.678146 0.527223 O\n0.928304 0.179076 0.530836 O\n0.841796 0.595832 0.576533 O\n0.214105 0.657601 0.664054 O\n0.418075 0.474743 0.669646 O\n0.728617 0.172430 0.674530 O\n0.909736 0.966891 0.668834 O\n0.763993 0.517587 0.821364 O\n0.272053 0.017034 0.825189 O\n0.577680 0.331677 0.862885 O\n0.078822 0.825379 0.855727 O\n0.694472 0.954122 0.943547 O\n0.197802 0.439255 0.943468 O\n",
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"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
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"energy": -334.49720471,
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"updated_at": "2021-11-28T01:38:05.124000Z",
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},
{
"id": "mp-768661",
"created_at": "2022-09-04T14:47:16.425248Z",
"structure_string": "Na2 Fe2 C2 S2 O14\n1.0\n6.592414 0.000000 0.000000\n0.000000 5.303850 0.000000\n0.000000 0.302241 9.121181\nNa Fe C S O\n2 2 2 2 14\ndirect\n0.511047 0.765977 0.784237 Na\n0.011047 0.234023 0.215763 Na\n0.230843 0.220849 0.659281 Fe\n0.730843 0.779151 0.340719 Fe\n0.260552 0.275190 0.922131 C\n0.760552 0.724810 0.077869 C\n0.744197 0.274307 0.567584 S\n0.244197 0.725693 0.432416 S\n0.754535 0.691855 0.944564 O\n0.258322 0.052343 0.858963 O\n0.264968 0.462035 0.819201 O\n0.924181 0.217768 0.660257 O\n0.562790 0.193916 0.652519 O\n0.258090 0.861878 0.572623 O\n0.732624 0.552610 0.531760 O\n0.232624 0.447390 0.468240 O\n0.758090 0.138122 0.427377 O\n0.062790 0.806084 0.347481 O\n0.424181 0.782232 0.339743 O\n0.764968 0.537965 0.180799 O\n0.758322 0.947657 0.141037 O\n0.254535 0.308145 0.055436 O\n",
"nsites": 22,
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],
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"density_atomic": 0.06898201890455433,
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"volume_molar": 8.730015235321574,
"formula_full": "Na2 Fe2 C2 S2 O14",
"formula_reduced": "NaFeCSO7",
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"updated_at": "2021-11-28T01:38:03.571000Z",
"spacegroup": 4
},
{
"id": "mp-772809",
"created_at": "2022-09-04T14:40:06.915813Z",
"structure_string": "K2 Sn2 P2 C2 O14\n1.0\n6.582540 0.000000 0.000000\n0.000000 5.316859 0.000000\n0.000000 0.358045 10.614368\nK Sn P C O\n2 2 2 2 14\ndirect\n0.606686 0.777124 0.805633 K\n0.106686 0.222876 0.194367 K\n0.220098 0.219005 0.641571 Sn\n0.720098 0.780995 0.358429 Sn\n0.723481 0.274447 0.556470 P\n0.223481 0.725553 0.443530 P\n0.265880 0.292001 0.874213 C\n0.765880 0.707999 0.125787 C\n0.799918 0.671595 0.013423 O\n0.244839 0.063547 0.824805 O\n0.250710 0.478364 0.784716 O\n0.906660 0.210188 0.643006 O\n0.539059 0.199441 0.639023 O\n0.227913 0.865737 0.568342 O\n0.716907 0.562978 0.523658 O\n0.216907 0.437022 0.476342 O\n0.727913 0.134263 0.431658 O\n0.039059 0.800559 0.360977 O\n0.406660 0.789812 0.356994 O\n0.750710 0.521636 0.215284 O\n0.744839 0.936453 0.175195 O\n0.299918 0.328405 0.986577 O\n",
"nsites": 22,
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"elements": [
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"density": 2.796321912849023,
"density_atomic": 0.05922156639728928,
"volume": 371.4862901871335,
"volume_molar": 10.168830590532385,
"formula_full": "K2 Sn2 P2 C2 O14",
"formula_reduced": "KSnPCO7",
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"updated_at": "2021-11-28T01:34:48.806000Z",
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},
{
"id": "mp-779778",
"created_at": "2022-09-04T14:47:00.711802Z",
"structure_string": "Li6 Fe6 P6 C6 O42\n1.0\n5.153347 0.000000 0.000000\n-0.735467 8.361306 0.000000\n-0.025286 -0.082828 19.403035\nLi Fe P C O\n6 6 6 6 42\ndirect\n0.769221 0.892095 0.083549 Li\n0.768835 0.891611 0.417564 Li\n0.244913 0.718939 0.818630 Li\n0.226146 0.108620 0.917384 Li\n0.230899 0.108649 0.250173 Li\n0.232287 0.108611 0.585242 Li\n0.802423 0.663876 0.918962 Fe\n0.803244 0.668003 0.250599 Fe\n0.805652 0.668497 0.584105 Fe\n0.195347 0.333323 0.084077 Fe\n0.199708 0.333503 0.749453 Fe\n0.196489 0.332464 0.416554 Fe\n0.732608 0.575997 0.750548 P\n0.726616 0.577133 0.084085 P\n0.727925 0.577315 0.416891 P\n0.272183 0.423530 0.250159 P\n0.275915 0.425049 0.582024 P\n0.275485 0.420592 0.916779 P\n0.707763 0.957596 0.250264 C\n0.708627 0.956392 0.584459 C\n0.705333 0.954071 0.912940 C\n0.291939 0.042901 0.082865 C\n0.291875 0.042669 0.416517 C\n0.285567 0.043791 0.752435 C\n0.950038 0.926983 0.250466 O\n0.950350 0.924828 0.583426 O\n0.947794 0.924881 0.916665 O\n0.378892 0.907348 0.082596 O\n0.377269 0.906995 0.416776 O\n0.334512 0.900977 0.758690 O\n0.539286 0.831222 0.584700 O\n0.539223 0.831646 0.250589 O\n0.538525 0.826098 0.908966 O\n0.794788 0.687832 0.021238 O\n0.795731 0.691340 0.145633 O\n0.794945 0.689677 0.354929 O\n0.794913 0.690540 0.478914 O\n0.833217 0.681355 0.812691 O\n0.793465 0.678273 0.686529 O\n0.139427 0.578669 0.912175 O\n0.125278 0.575236 0.250356 O\n0.129195 0.576642 0.581445 O\n0.432435 0.521893 0.083884 O\n0.433972 0.520454 0.416682 O\n0.431569 0.532656 0.758855 O\n0.566172 0.479710 0.250021 O\n0.569808 0.479949 0.579780 O\n0.570993 0.474003 0.917753 O\n0.872509 0.425065 0.084361 O\n0.868331 0.419045 0.748654 O\n0.874680 0.425183 0.416548 O\n0.204473 0.310353 0.187980 O\n0.205342 0.310555 0.312024 O\n0.204326 0.309115 0.521115 O\n0.217801 0.317211 0.645721 O\n0.208690 0.307974 0.854788 O\n0.196273 0.314442 0.979369 O\n0.459006 0.169554 0.082641 O\n0.466356 0.161297 0.749140 O\n0.460053 0.168618 0.416541 O\n0.618299 0.089681 0.914975 O\n0.622400 0.093569 0.249753 O\n0.625018 0.092592 0.583859 O\n0.049406 0.072548 0.083313 O\n0.052972 0.091292 0.749017 O\n0.049749 0.073287 0.416192 O\n",
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"elements": [
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"volume": 836.0517713473961,
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"formula_full": "Li6 Fe6 P6 C6 O42",
"formula_reduced": "LiFePCO7",
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"energy": -494.29790806,
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{
"id": "mp-768122",
"created_at": "2022-09-04T14:46:11.162273Z",
"structure_string": "Na2 Bi2 P2 C2 O14\n1.0\n6.975319 0.000000 0.000000\n0.000000 5.452062 0.000000\n0.000000 0.164855 9.492804\nNa Bi P C O\n2 2 2 2 14\ndirect\n0.482691 0.230899 0.781881 Na\n0.982691 0.769101 0.218119 Na\n0.767602 0.783779 0.634347 Bi\n0.267602 0.216221 0.365653 Bi\n0.261970 0.722939 0.582616 P\n0.761970 0.277061 0.417384 P\n0.732837 0.726278 0.926095 C\n0.232837 0.273722 0.073905 C\n0.249996 0.310717 0.943387 O\n0.733641 0.942176 0.866041 O\n0.717344 0.535820 0.843646 O\n0.086816 0.806651 0.670697 O\n0.435930 0.851375 0.651634 O\n0.740760 0.189626 0.575862 O\n0.288263 0.441472 0.582077 O\n0.788263 0.558528 0.417923 O\n0.240760 0.810374 0.424138 O\n0.935930 0.148625 0.348366 O\n0.586816 0.193349 0.329303 O\n0.217344 0.464180 0.156354 O\n0.233641 0.057824 0.133959 O\n0.749996 0.689283 0.056613 O\n",
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"formula_full": "Na2 Bi2 P2 C2 O14",
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{
"id": "mp-1204594",
"created_at": "2022-09-04T14:48:05.776564Z",
"structure_string": "K4 U4 P4 O28 F4\n1.0\n6.881660 0.000000 -0.454051\n0.000000 8.695229 0.000000\n0.084291 0.000000 12.464787\nK U P O F\n4 4 4 28 4\ndirect\n0.365787 0.803239 0.549233 K\n0.865787 0.696761 0.049233 K\n0.634213 0.196761 0.450767 K\n0.134213 0.303239 0.950767 K\n0.353162 0.530360 0.254042 U\n0.853162 0.969640 0.754042 U\n0.646838 0.469640 0.745958 U\n0.146838 0.030360 0.245958 U\n0.849966 0.373375 0.235699 P\n0.349966 0.126625 0.735699 P\n0.150034 0.626625 0.764301 P\n0.650034 0.873375 0.264301 P\n0.656810 0.414821 0.283472 O\n0.156810 0.085179 0.783472 O\n0.343190 0.585179 0.716528 O\n0.843190 0.914821 0.216528 O\n0.915398 0.216098 0.281278 O\n0.415398 0.283902 0.781278 O\n0.084602 0.783902 0.718722 O\n0.584602 0.716098 0.218722 O\n0.493084 0.998683 0.237755 O\n0.993084 0.501317 0.737755 O\n0.506916 0.001317 0.762245 O\n0.006916 0.498683 0.262245 O\n0.360297 0.579981 0.395653 O\n0.860297 0.920019 0.895653 O\n0.639703 0.420019 0.604347 O\n0.139703 0.079981 0.104347 O\n0.333637 0.478074 0.112743 O\n0.833637 0.021926 0.612743 O\n0.666363 0.521926 0.887257 O\n0.166363 0.978074 0.387257 O\n0.841491 0.379265 0.110472 O\n0.341491 0.120735 0.610472 O\n0.158509 0.620735 0.889528 O\n0.658509 0.879265 0.389528 O\n0.584442 0.178647 0.036618 O\n0.084442 0.321353 0.536618 O\n0.415558 0.821353 0.963382 O\n0.915558 0.678647 0.463382 O\n0.302473 0.268832 0.291339 F\n0.802473 0.231168 0.791338 F\n0.697527 0.731168 0.708662 F\n0.197527 0.768832 0.208661 F\n",
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{
"id": "mp-1176660",
"created_at": "2022-09-04T14:39:14.287006Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n-6.214201 0.000000 0.000000\n0.199388 9.696638 0.000000\n-0.091816 -4.718273 -9.017935\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.017653 0.765719 0.763567 Li\n0.489451 0.759956 0.259609 Li\n0.512163 0.231234 0.737232 Li\n0.520291 0.240558 0.241716 Li\n0.751406 0.660610 0.932596 Mn\n0.744781 0.661872 0.434485 Mn\n0.244320 0.338204 0.567853 Mn\n0.253976 0.338755 0.066948 Mn\n0.254853 0.571680 0.924257 P\n0.249440 0.570728 0.424575 P\n0.754704 0.427174 0.575671 P\n0.743582 0.429230 0.075795 P\n0.744999 0.934850 0.609573 C\n0.736311 0.933638 0.106525 C\n0.239611 0.066536 0.889886 C\n0.285177 0.067311 0.392977 C\n0.771300 0.877398 0.962737 O\n0.743163 0.878368 0.463849 O\n0.223108 0.928546 0.797757 O\n0.770221 0.819259 0.644013 O\n0.303795 0.929789 0.301991 O\n0.723050 0.816991 0.141183 O\n0.061099 0.678125 0.947227 O\n0.448505 0.669695 0.914675 O\n0.048534 0.657613 0.419438 O\n0.436401 0.687258 0.441366 O\n0.799985 0.581072 0.717874 O\n0.242675 0.536201 0.559412 O\n0.715343 0.583719 0.219412 O\n0.283253 0.537128 0.058312 O\n0.725382 0.462658 0.940696 O\n0.231558 0.415080 0.781884 O\n0.713912 0.463653 0.444140 O\n0.277715 0.415954 0.281377 O\n0.941791 0.312506 0.539307 O\n0.556866 0.338854 0.596459 O\n0.561868 0.310700 0.065813 O\n0.950004 0.345427 0.073046 O\n0.263468 0.183399 0.856200 O\n0.722637 0.072246 0.700537 O\n0.289577 0.184766 0.359457 O\n0.715570 0.071628 0.195892 O\n0.256409 0.121821 0.537388 O\n0.232460 0.122090 0.035298 O\n",
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"formula_full": "Li4 Mn4 P4 C4 O28",
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{
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{
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{
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"structure_string": "Na2 Co2 C2 S2 O14\n1.0\n6.646153 0.000000 0.000000\n0.000000 5.160444 0.000000\n0.000000 0.322298 8.939717\nNa Co C S O\n2 2 2 2 14\ndirect\n0.520520 0.765676 0.768472 Na\n0.020520 0.234324 0.231528 Na\n0.235830 0.217205 0.655533 Co\n0.735830 0.782795 0.344467 Co\n0.257091 0.275855 0.917345 C\n0.757091 0.724145 0.082655 C\n0.745719 0.276752 0.572418 S\n0.245719 0.723248 0.427582 S\n0.754257 0.691446 0.946261 O\n0.253433 0.050306 0.853246 O\n0.260535 0.462928 0.812435 O\n0.922820 0.221647 0.666950 O\n0.564683 0.196287 0.658712 O\n0.256364 0.861123 0.572126 O\n0.730897 0.563603 0.535051 O\n0.230897 0.436397 0.464949 O\n0.756364 0.138877 0.427874 O\n0.064683 0.803713 0.341288 O\n0.422820 0.778353 0.333050 O\n0.760535 0.537072 0.187565 O\n0.753433 0.949694 0.146754 O\n0.254257 0.308554 0.053739 O\n",
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{
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"created_at": "2022-09-04T14:42:55.578925Z",
"structure_string": "Yb2 Ti2 Cd2 Sb2 O14\n1.0\n-3.601473 3.708917 5.172510\n3.601473 -3.708917 5.172510\n3.601473 3.708917 -5.172510\nYb Ti Cd Sb O\n2 2 2 2 14\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.120794 0.870794 0.250000 O\n0.879206 0.129206 0.750000 O\n0.429855 0.179855 0.250000 O\n0.829230 0.579230 0.250000 O\n0.432090 0.580321 0.259228 O\n0.821093 0.172861 0.240772 O\n0.432090 0.172861 0.851769 O\n0.821093 0.580321 0.648231 O\n0.570145 0.820145 0.750000 O\n0.170770 0.420770 0.750000 O\n0.567910 0.419679 0.740772 O\n0.178907 0.827139 0.759228 O\n0.567910 0.827139 0.148231 O\n0.178907 0.419679 0.351769 O\n",
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{
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"structure_string": "Li2 Sn2 As2 C2 O14\n1.0\n6.745297 0.000000 0.000000\n0.000000 5.255799 0.000000\n0.000000 0.595826 9.187255\nLi Sn As C O\n2 2 2 2 14\ndirect\n0.496686 0.767580 0.819539 Li\n0.996686 0.232420 0.180461 Li\n0.246079 0.211189 0.666831 Sn\n0.746079 0.788811 0.333169 Sn\n0.750385 0.274428 0.574081 As\n0.250385 0.725572 0.425919 As\n0.256293 0.277423 0.937650 C\n0.756293 0.722577 0.062350 C\n0.725989 0.684440 0.932873 O\n0.258309 0.047303 0.882900 O\n0.282627 0.467760 0.833104 O\n0.943798 0.198304 0.687467 O\n0.553224 0.160821 0.674788 O\n0.258884 0.844511 0.595486 O\n0.729878 0.601817 0.537059 O\n0.229878 0.398183 0.462941 O\n0.758884 0.155489 0.404514 O\n0.053224 0.839179 0.325212 O\n0.443798 0.801696 0.312533 O\n0.782627 0.532240 0.166896 O\n0.758309 0.952697 0.117100 O\n0.225989 0.315560 0.067127 O\n",
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]
}