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{
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{
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{
"id": "mp-1100568",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.887899 0.000000 0.000000\n0.000000 5.198861 0.000000\n0.000000 2.273265 19.298267\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.868249 0.875388 Li\n0.500000 0.616164 0.617806 Li\n0.500000 0.383961 0.378678 Li\n0.500000 0.136422 0.128277 Li\n0.000000 0.382241 0.874258 Li\n0.000000 0.119157 0.620944 Li\n0.000000 0.873948 0.376090 Li\n0.000000 0.622180 0.127399 Li\n0.500000 0.998515 0.499438 Li\n0.000000 0.002762 0.000482 Mn\n0.000000 0.748047 0.747052 Mn\n0.000000 0.499174 0.499674 Co\n0.000000 0.250386 0.252680 Co\n0.500000 0.500912 0.000365 Co\n0.500000 0.246425 0.749502 Co\n0.500000 0.750511 0.250968 Co\n0.500000 0.176380 0.943561 O\n0.500000 0.912941 0.688965 O\n0.500000 0.668463 0.445092 O\n0.500000 0.436967 0.193688 O\n0.000000 0.669141 0.939551 O\n0.000000 0.403693 0.693182 O\n0.000000 0.240262 0.447178 O\n0.000000 0.938414 0.193878 O\n0.500000 0.586113 0.805600 O\n0.500000 0.331021 0.555045 O\n0.500000 0.062069 0.311443 O\n0.500000 0.824723 0.056518 O\n0.000000 0.087140 0.806160 O\n0.000000 0.761239 0.553117 O\n0.000000 0.567959 0.307918 O\n0.000000 0.334420 0.060104 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 6
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{
"id": "mp-756805",
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"structure_string": "V3 Ni1 O8\n1.0\n5.392429 0.000000 0.000000\n0.013414 5.651705 0.000000\n0.091960 0.136154 7.096578\nV Ni O\n3 1 8\ndirect\n0.008464 0.923821 0.877986 V\n0.500020 0.576505 0.371817 V\n0.997459 0.427555 0.628668 V\n0.497528 0.085575 0.124363 Ni\n0.315826 0.946824 0.919166 O\n0.435570 0.866401 0.333664 O\n0.924547 0.622951 0.819264 O\n0.822630 0.534693 0.429110 O\n0.323521 0.462975 0.571060 O\n0.437750 0.418483 0.177329 O\n0.939645 0.117957 0.679899 O\n0.845440 0.016260 0.067678 O\n",
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"formula_full": "V3 Ni1 O8",
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{
"id": "mp-1235275",
"created_at": "2022-09-04T14:42:07.050081Z",
"structure_string": "Li1 Ti4 O6\n1.0\n5.144234 0.000000 -0.332996\n0.000000 2.913924 0.000000\n-2.048734 0.000000 7.781603\nLi Ti O\n1 4 6\ndirect\n0.432862 0.250000 0.445969 Li\n0.176295 0.250000 0.698229 Ti\n0.264812 0.250000 0.042364 Ti\n0.808632 0.750000 0.013076 Ti\n0.895345 0.750000 0.360837 Ti\n0.067924 0.750000 0.854131 O\n0.270751 0.750000 0.542881 O\n0.538490 0.250000 0.884719 O\n0.528732 0.750000 0.183335 O\n0.814570 0.250000 0.508118 O\n0.014088 0.250000 0.207411 O\n",
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"elements": [
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"formula_full": "Li1 Ti4 O6",
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{
"id": "mp-1022712",
"created_at": "2022-09-04T14:42:08.380191Z",
"structure_string": "Cs1 Mg6 Zn1\n1.0\n2.976435 -9.196142 0.000000\n2.976435 9.196142 0.000000\n0.000000 0.000000 5.226205\nCs Mg Zn\n1 6 1\ndirect\n0.290914 0.709086 0.500000 Cs\n0.314562 0.182389 0.500000 Mg\n0.817611 0.685438 0.500000 Mg\n0.200981 0.286330 0.000000 Mg\n0.713670 0.799019 0.000000 Mg\n0.616970 0.383030 0.000000 Mg\n0.108972 0.891028 0.000000 Mg\n0.936323 0.063677 0.500000 Zn\n",
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"density": 1.9974290494661573,
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"formula_full": "Cs1 Mg6 Zn1",
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{
"id": "mp-1517397",
"created_at": "2022-09-04T14:42:08.387654Z",
"structure_string": "Sr8 Sm4 W4 O24\n1.0\n8.456251 -0.000000 0.000000\n-0.000000 8.456251 0.000000\n0.000000 0.000000 8.456251\nSr Sm W O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sm\n0.750000 0.250000 0.250000 Sm\n0.250000 0.750000 0.250000 Sm\n0.250000 0.250000 0.750000 Sm\n0.250000 0.250000 0.250000 W\n0.250000 0.750000 0.750000 W\n0.750000 0.250000 0.750000 W\n0.750000 0.750000 0.250000 W\n0.213904 0.289493 0.482701 O\n0.213904 0.710507 0.517299 O\n0.786096 0.289493 0.517299 O\n0.786096 0.710507 0.482701 O\n0.289493 0.482701 0.213904 O\n0.710507 0.517299 0.213904 O\n0.289493 0.517299 0.786096 O\n0.710507 0.482701 0.786096 O\n0.482701 0.213904 0.289493 O\n0.517299 0.213904 0.710507 O\n0.517299 0.786096 0.289493 O\n0.482701 0.786096 0.710507 O\n0.286096 0.210507 0.017299 O\n0.286096 0.789493 0.982701 O\n0.713904 0.210507 0.982701 O\n0.713904 0.789493 0.017299 O\n0.210507 0.017299 0.286096 O\n0.789493 0.982701 0.286096 O\n0.210507 0.982701 0.713904 O\n0.789493 0.017299 0.713904 O\n0.017299 0.286096 0.210507 O\n0.982701 0.286096 0.789493 O\n0.982701 0.713904 0.210507 O\n0.017299 0.713904 0.789493 O\n",
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{
"id": "mp-1034082",
"created_at": "2022-09-04T14:42:08.405485Z",
"structure_string": "Rb1 Mg14 Ga1 O16\n1.0\n8.653910 0.000000 0.000000\n0.000000 8.653910 -0.000000\n0.000000 -0.000000 4.476603\nRb Mg Ga O\n1 14 1 16\ndirect\n-0.000000 -0.000000 0.000000 Rb\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n-0.000000 0.252080 0.500000 Mg\n-0.000000 0.747920 0.500000 Mg\n0.500000 0.247774 0.500000 Mg\n0.500000 0.752226 0.500000 Mg\n0.252080 -0.000000 0.500000 Mg\n0.247774 0.500000 0.500000 Mg\n0.747920 -0.000000 0.500000 Mg\n0.752226 0.500000 0.500000 Mg\n0.248864 0.248864 -0.000000 Mg\n0.248864 0.751136 -0.000000 Mg\n0.751136 0.248864 0.000000 Mg\n0.751136 0.751136 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n0.281759 -0.000000 0.000000 O\n0.267609 0.500000 0.000000 O\n0.718241 -0.000000 -0.000000 O\n0.732391 0.500000 0.000000 O\n0.251516 0.251516 0.500000 O\n0.251516 0.748484 0.500000 O\n0.748484 0.251516 0.500000 O\n0.748484 0.748484 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.281759 -0.000000 O\n-0.000000 0.718241 0.000000 O\n0.500000 0.267609 -0.000000 O\n0.500000 0.732391 0.000000 O\n",
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"formula_full": "Rb1 Mg14 Ga1 O16",
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{
"id": "mp-1518527",
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"structure_string": "Ba2 Eu1 W1 O6\n1.0\n-0.000000 -4.331651 -4.331651\n4.331651 -0.000000 -4.331651\n4.331651 -4.331651 0.000000\nBa Eu W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 W\n0.727961 0.272039 0.272039 O\n0.272039 0.727961 0.727961 O\n0.727961 0.272039 0.727961 O\n0.272039 0.727961 0.272039 O\n0.727961 0.727961 0.272039 O\n0.272039 0.272039 0.727961 O\n",
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{
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"structure_string": "Li2 Fe2 P6 H16 O26\n1.0\n7.597055 0.000000 0.000000\n-2.539167 8.245405 0.000000\n-0.188581 -1.974675 9.393354\nLi Fe P H O\n2 2 6 16 26\ndirect\n0.285971 0.598241 0.691204 Li\n0.714029 0.401759 0.308796 Li\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.284362 0.275153 0.939884 P\n0.802252 0.644506 0.757328 P\n0.989924 0.001597 0.779733 P\n0.010076 0.998403 0.220267 P\n0.197748 0.355494 0.242672 P\n0.715638 0.724847 0.060116 P\n0.798794 0.187369 0.947721 H\n0.661453 0.295774 0.964070 H\n0.466391 0.094711 0.770009 H\n0.809944 0.311044 0.632296 H\n0.611133 0.994704 0.753753 H\n0.242226 0.131584 0.581175 H\n0.886455 0.175020 0.544967 H\n0.344566 0.247178 0.474422 H\n0.655434 0.752822 0.525578 H\n0.113545 0.824980 0.455033 H\n0.757774 0.868416 0.418825 H\n0.388867 0.005296 0.246247 H\n0.190056 0.688956 0.367704 H\n0.533609 0.905289 0.229991 H\n0.338547 0.704226 0.035930 H\n0.201206 0.812631 0.052279 H\n0.780563 0.289829 0.006848 O\n0.148371 0.086570 0.910736 O\n0.183405 0.384642 0.890951 O\n0.465728 0.276237 0.881562 O\n0.812819 0.031184 0.824725 O\n0.679562 0.685448 0.888553 O\n0.886727 0.511023 0.777665 O\n0.058668 0.045436 0.643271 O\n0.978195 0.810119 0.777691 O\n0.485833 0.991220 0.714888 O\n0.679713 0.619904 0.625326 O\n0.789619 0.229182 0.541269 O\n0.363399 0.177900 0.541451 O\n0.636601 0.822100 0.458549 O\n0.210381 0.770818 0.458731 O\n0.320287 0.380096 0.374674 O\n0.514167 0.008780 0.285112 O\n0.021805 0.189881 0.222309 O\n0.941332 0.954564 0.356729 O\n0.113273 0.488977 0.222335 O\n0.320438 0.314552 0.111447 O\n0.187181 0.968816 0.175275 O\n0.534272 0.723763 0.118438 O\n0.816595 0.615358 0.109049 O\n0.851629 0.913430 0.089264 O\n0.219437 0.710171 0.993152 O\n",
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"updated_at": "2021-11-28T01:35:44.703000Z",
"spacegroup": 2
},
{
"id": "mp-1099831",
"created_at": "2022-09-04T14:42:08.393571Z",
"structure_string": "Ca28 Mg4 Mn28 Fe4 O80\n1.0\n-0.050432 -0.051929 10.889665\n11.137501 0.002312 -0.051249\n-5.539756 14.984944 -5.491960\nCa Mg Mn Fe O\n28 4 28 4 80\ndirect\n0.306705 0.063543 0.607827 Ca\n0.307374 0.562668 0.605693 Ca\n0.806651 0.063229 0.608591 Ca\n0.804658 0.563401 0.108787 Ca\n0.807157 0.563207 0.606900 Ca\n0.194663 0.432995 0.389112 Ca\n0.199810 0.438197 0.894179 Ca\n0.195442 0.936510 0.387600 Ca\n0.201623 0.938634 0.897198 Ca\n0.694836 0.435434 0.390864 Ca\n0.697350 0.435899 0.892769 Ca\n0.694591 0.935550 0.390179 Ca\n0.699909 0.935024 0.896045 Ca\n0.054845 0.293395 0.110572 Ca\n0.055481 0.292735 0.607776 Ca\n0.054810 0.791914 0.606415 Ca\n0.555936 0.293100 0.109453 Ca\n0.555398 0.292994 0.607415 Ca\n0.552339 0.791258 0.108829 Ca\n0.556262 0.790698 0.605529 Ca\n0.446893 0.203640 0.386184 Ca\n0.451748 0.204558 0.890910 Ca\n0.445711 0.707559 0.387321 Ca\n0.450982 0.707175 0.892074 Ca\n0.948632 0.204128 0.387917 Ca\n0.947863 0.203528 0.891479 Ca\n0.948062 0.708570 0.390947 Ca\n0.952763 0.706968 0.896847 Ca\n0.285098 0.074452 0.115330 Mg\n0.287963 0.570979 0.110659 Mg\n0.781131 0.075892 0.112934 Mg\n0.030527 0.790064 0.113377 Mg\n0.006420 0.999730 0.498557 Mn\n0.005618 0.496793 0.498271 Mn\n0.504915 0.999503 0.497519 Mn\n0.506615 0.499433 0.001816 Mn\n0.504565 0.496258 0.496575 Mn\n0.263083 0.253397 0.005384 Mn\n0.255737 0.247061 0.498554 Mn\n0.261021 0.750053 0.006019 Mn\n0.255906 0.749896 0.499210 Mn\n0.760333 0.246796 0.001681 Mn\n0.755168 0.247757 0.499122 Mn\n0.753786 0.749153 0.498318 Mn\n0.099063 0.090174 0.242657 Mn\n0.112653 0.092696 0.752669 Mn\n0.108524 0.603896 0.248922 Mn\n0.108330 0.600685 0.752011 Mn\n0.600168 0.095932 0.246285 Mn\n0.612275 0.088545 0.750109 Mn\n0.596939 0.594164 0.245012 Mn\n0.609237 0.599350 0.749925 Mn\n0.355330 0.406702 0.243432 Mn\n0.360032 0.408023 0.750419 Mn\n0.346901 0.901394 0.239575 Mn\n0.355931 0.899209 0.750021 Mn\n0.859128 0.404485 0.247570 Mn\n0.861809 0.406946 0.751399 Mn\n0.858025 0.913451 0.246970 Mn\n0.859467 0.898094 0.751842 Mn\n0.010148 0.999868 0.005886 Fe\n0.009658 0.499413 0.001658 Fe\n0.505098 0.002357 0.003204 Fe\n0.760506 0.751794 0.005825 Fe\n0.122889 0.117552 0.482469 O\n0.130510 0.121750 0.987260 O\n0.123503 0.618695 0.485266 O\n0.132087 0.618131 0.987159 O\n0.620854 0.116571 0.480707 O\n0.628610 0.116485 0.984069 O\n0.623013 0.619139 0.486689 O\n0.624141 0.616886 0.987945 O\n0.155804 0.391179 0.032911 O\n0.139321 0.378437 0.514963 O\n0.148878 0.883834 0.028244 O\n0.137639 0.878683 0.513608 O\n0.640645 0.374857 0.017550 O\n0.638628 0.380144 0.515450 O\n0.645230 0.887203 0.020270 O\n0.636091 0.879626 0.512108 O\n0.370564 0.115040 0.480982 O\n0.378411 0.124182 0.983139 O\n0.372404 0.615777 0.484651 O\n0.375971 0.620296 0.979535 O\n0.870402 0.116061 0.481158 O\n0.877117 0.114405 0.985188 O\n0.872078 0.616963 0.485264 O\n0.876418 0.614083 0.984409 O\n0.391120 0.399377 0.029777 O\n0.383143 0.378639 0.508064 O\n0.386394 0.891806 0.022637 O\n0.387283 0.882806 0.513683 O\n0.893275 0.383441 0.022544 O\n0.884450 0.380626 0.511483 O\n0.901619 0.884411 0.026769 O\n0.884594 0.881172 0.510463 O\n0.108657 0.107479 0.138248 O\n0.080742 0.096770 0.629757 O\n0.091595 0.616575 0.136696 O\n0.077352 0.593920 0.632631 O\n0.604185 0.102988 0.137154 O\n0.581440 0.096559 0.628314 O\n0.594558 0.598121 0.134414 O\n0.573967 0.591261 0.630262 O\n0.451465 0.403338 0.367073 O\n0.450440 0.400186 0.871824 O\n0.441161 0.903771 0.365730 O\n0.443168 0.902937 0.867504 O\n0.950964 0.401037 0.369706 O\n0.960782 0.395859 0.870968 O\n0.950593 0.904372 0.368277 O\n0.951967 0.902296 0.869813 O\n0.340714 0.261398 0.130955 O\n0.333569 0.281854 0.629241 O\n0.346289 0.758893 0.129774 O\n0.327252 0.786883 0.631551 O\n0.831737 0.265105 0.129892 O\n0.831044 0.280817 0.628956 O\n0.850747 0.774944 0.136277 O\n0.828476 0.788115 0.632530 O\n0.184974 0.205316 0.363395 O\n0.203470 0.224493 0.875308 O\n0.196381 0.714764 0.367561 O\n0.194206 0.717850 0.870791 O\n0.683455 0.212261 0.365155 O\n0.706191 0.219922 0.871682 O\n0.682188 0.709888 0.363692 O\n0.696673 0.712885 0.867513 O\n0.409635 0.076901 0.235895 O\n0.422202 0.063918 0.750012 O\n0.409308 0.581607 0.236179 O\n0.425095 0.582827 0.749772 O\n0.910738 0.084403 0.235070 O\n0.922431 0.063014 0.750933 O\n0.929089 0.578365 0.249893 O\n0.924651 0.583307 0.751161 O\n0.171383 0.437443 0.249455 O\n0.172505 0.436519 0.750701 O\n0.152670 0.920363 0.235474 O\n0.173737 0.915806 0.751085 O\n0.671890 0.437560 0.250025 O\n0.672647 0.435060 0.750971 O\n0.670050 0.937559 0.249263 O\n0.674885 0.913328 0.750923 O\n",
"nsites": 144,
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"elements": [
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"Mg",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mg-Mn-O",
"density": 3.899799706872318,
"density_atomic": 0.07936774372448607,
"volume": 1814.3390909520585,
"volume_molar": 7.587642633391486,
"formula_full": "Ca28 Mg4 Mn28 Fe4 O80",
"formula_reduced": "Ca7MgMn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1107.71358447,
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"energy_uncorrected": -997.02558447,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:35.003000Z",
"spacegroup": 1
},
{
"id": "mp-773607",
"created_at": "2022-09-04T14:42:09.200610Z",
"structure_string": "Li4 Ti4 Ni4 O16\n1.0\n3.004048 5.010067 -0.139625\n0.000005 3.076921 9.541620\n3.004052 -5.010069 0.139629\nLi Ti Ni O\n4 4 4 16\ndirect\n0.314311 0.064142 0.185687 Li\n0.814313 0.564142 0.685689 Li\n0.185689 0.435858 0.314313 Li\n0.685687 0.935858 0.814311 Li\n0.750000 0.250000 0.750000 Ti\n0.250000 0.750000 0.250000 Ti\n0.000002 0.000000 0.500001 Ti\n0.499998 0.500000 0.999998 Ti\n0.250003 0.750001 0.750005 Ni\n0.249996 0.250000 0.749995 Ni\n0.750003 0.250000 0.250004 Ni\n0.749998 0.750000 0.249998 Ni\n0.659440 0.131508 0.396269 O\n0.159445 0.631507 0.896277 O\n0.103723 0.131507 0.840555 O\n0.603731 0.631508 0.340559 O\n0.396277 0.368493 0.659445 O\n0.896269 0.868492 0.159440 O\n0.840560 0.368492 0.103730 O\n0.340555 0.868493 0.603723 O\n0.879136 0.359442 0.620864 O\n0.379136 0.859442 0.120864 O\n0.108761 0.130175 0.391235 O\n0.608764 0.630176 0.891239 O\n0.620864 0.140558 0.879136 O\n0.120864 0.640558 0.379136 O\n0.391239 0.369825 0.108765 O\n0.891235 0.869824 0.608761 O\n",
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"elements": [
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"O"
],
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"density": 4.068332988235677,
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"volume": 289.7934113404573,
"volume_molar": 6.232773980045765,
"formula_full": "Li4 Ti4 Ni4 O16",
"formula_reduced": "LiTiNiO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:35:33.970000Z",
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}
]
}