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{
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{
"id": "mp-1100481",
"created_at": "2022-09-04T14:42:11.749195Z",
"structure_string": "Li9 Mn7 O16\n1.0\n11.476372 0.000000 0.000000\n0.000000 5.277100 0.000000\n0.000000 2.129945 4.894389\nLi Mn O\n9 7 16\ndirect\n0.248203 0.500000 0.000000 Li\n0.375949 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.624051 0.500000 0.500000 Li\n0.751797 0.500000 0.000000 Li\n0.878714 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.121286 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.123394 0.000000 0.000000 Mn\n0.876606 0.000000 0.000000 Mn\n0.246953 0.000000 0.500000 Mn\n0.373788 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.626212 0.000000 0.000000 Mn\n0.753047 0.000000 0.500000 Mn\n0.247252 0.235335 0.774370 O\n0.374802 0.232817 0.275847 O\n0.500000 0.234578 0.778654 O\n0.625198 0.232817 0.275847 O\n0.752748 0.235335 0.774370 O\n0.870230 0.208339 0.235373 O\n0.000000 0.236368 0.780307 O\n0.129770 0.208339 0.235373 O\n0.247252 0.764665 0.225630 O\n0.374802 0.767183 0.724153 O\n0.500000 0.765422 0.221346 O\n0.625198 0.767183 0.724153 O\n0.752748 0.764665 0.225630 O\n0.870230 0.791661 0.764627 O\n0.000000 0.763632 0.219693 O\n0.129770 0.791661 0.764627 O\n",
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"formula_full": "Li9 Mn7 O16",
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"spacegroup": 10
},
{
"id": "mp-1174614",
"created_at": "2022-09-04T14:42:11.778856Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.091729 -0.238121 0.735051\n-2.645136 6.401985 3.404924\n-0.186564 -0.130504 7.654908\nLi Mn Co O\n8 2 4 14\ndirect\n0.567661 0.070759 0.787738 Li\n0.005464 0.504224 0.499435 Li\n0.429617 0.936225 0.216318 Li\n0.865406 0.363293 0.931002 Li\n0.279456 0.781143 0.641971 Li\n0.716927 0.216193 0.348409 Li\n0.140233 0.631036 0.074653 Li\n0.283540 0.286464 0.142328 Li\n0.999776 0.001727 0.000599 Mn\n0.142090 0.144067 0.568318 Mn\n0.423480 0.427807 0.716935 Co\n0.870697 0.860267 0.427241 Co\n0.702894 0.702909 0.862240 Co\n0.563242 0.568054 0.283192 Co\n0.130920 0.908359 0.819970 O\n0.526959 0.315032 0.544054 O\n0.001145 0.765179 0.236237 O\n0.388770 0.180081 0.953385 O\n0.856050 0.615368 0.669112 O\n0.272324 0.039293 0.408076 O\n0.718115 0.483550 0.102777 O\n0.993382 0.228333 0.756236 O\n0.450438 0.664672 0.469176 O\n0.856131 0.085005 0.181232 O\n0.313421 0.542541 0.876094 O\n0.750495 0.968022 0.609506 O\n0.149211 0.383840 0.337686 O\n0.602155 0.826560 0.036080 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.181432647122557,
"density_atomic": 0.11278848452826644,
"volume": 248.25229381446997,
"volume_molar": 5.339322347655769,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.64368222,
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"updated_at": "2021-11-28T01:35:42.690000Z",
"spacegroup": 1
},
{
"id": "mp-1356631",
"created_at": "2022-09-04T14:42:11.782764Z",
"structure_string": "Sb12 O24\n1.0\n-6.503955 0.000000 0.000000\n3.001653 6.789113 0.000000\n-0.207730 -1.708976 -15.569262\nSb O\n12 24\ndirect\n0.688280 0.335831 0.154356 Sb\n0.480146 0.912198 0.527546 Sb\n0.403514 0.239484 0.319744 Sb\n0.109909 0.741084 0.163052 Sb\n0.054556 0.135568 0.461990 Sb\n0.183328 0.347958 0.163780 Sb\n0.650879 0.755766 0.677549 Sb\n0.520374 0.502362 0.497993 Sb\n0.334011 0.665398 0.841976 Sb\n0.742878 0.093004 0.845391 Sb\n0.856370 0.647993 0.850576 Sb\n0.269636 0.196224 0.944145 Sb\n0.293208 0.598348 0.112198 O\n0.885680 0.210675 0.097819 O\n0.994058 0.495651 0.231935 O\n0.816661 0.581906 0.099328 O\n0.653473 0.373396 0.408621 O\n0.569215 0.129469 0.236265 O\n0.382754 0.243454 0.083147 O\n0.499650 0.458057 0.237093 O\n0.225277 0.011440 0.383515 O\n0.312957 0.257567 0.546705 O\n0.248240 0.385875 0.403837 O\n0.120100 0.149251 0.243419 O\n0.904069 0.854235 0.761700 O\n0.752159 0.590888 0.591088 O\n0.603528 0.755409 0.446235 O\n0.743874 0.991060 0.610595 O\n0.616726 0.854193 0.909676 O\n0.488563 0.545932 0.753051 O\n0.491501 0.904270 0.757984 O\n0.371550 0.656414 0.586587 O\n0.283978 0.457612 0.917682 O\n0.171184 0.822720 0.904002 O\n0.041476 0.528379 0.779554 O\n0.569642 0.237627 0.904765 O\n",
"nsites": 36,
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"elements": [
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"chemical_system": "O-Sb",
"density": 4.4566828786995165,
"density_atomic": 0.0523653377123496,
"volume": 687.4776631395605,
"volume_molar": 11.500242379950825,
"formula_full": "Sb12 O24",
"formula_reduced": "SbO2",
"formula_anonymous": "AB2",
"energy": -228.66104474,
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"updated_at": "2021-11-28T01:35:38.632000Z",
"spacegroup": 1
},
{
"id": "mp-1104883",
"created_at": "2022-09-04T14:42:11.792533Z",
"structure_string": "Yb1 Al8 Cr4\n1.0\n0.000000 0.000000 5.067865\n-4.481214 4.481214 2.533933\n-4.481214 -4.481214 2.533933\nYb Al Cr\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.335740 0.664260 Al\n0.000000 0.664260 0.335740 Al\n0.664260 0.335740 0.335740 Al\n0.335740 0.664260 0.664260 Al\n0.500000 0.771469 0.228531 Al\n0.500000 0.228531 0.771469 Al\n0.728531 0.771469 0.771469 Al\n0.271469 0.228531 0.228531 Al\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n",
"nsites": 13,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Cr-Yb",
"density": 4.869533169355202,
"density_atomic": 0.06387000512311507,
"volume": 203.5384211249295,
"volume_molar": 9.428746323711408,
"formula_full": "Yb1 Al8 Cr4",
"formula_reduced": "Yb(Al2Cr)4",
"formula_anonymous": "AB4C8",
"energy": -71.98950372,
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"updated_at": "2021-11-28T01:35:40.773000Z",
"spacegroup": 139
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{
"id": "mp-1207844",
"created_at": "2022-09-04T14:42:11.731973Z",
"structure_string": "Y12 Tl4 F40\n1.0\n4.165303 -7.214517 0.000000\n4.165303 7.214517 0.000000\n0.000000 0.000000 13.569931\nY Tl F\n12 4 40\ndirect\n0.174092 0.348183 0.726839 Y\n0.174092 0.825908 0.726839 Y\n0.825908 0.651817 0.226839 Y\n0.651817 0.825908 0.726839 Y\n0.825908 0.174092 0.226839 Y\n0.348183 0.174092 0.226839 Y\n0.505665 0.011330 0.984502 Y\n0.505665 0.494335 0.984502 Y\n0.494335 0.988670 0.484502 Y\n0.988670 0.494335 0.984502 Y\n0.494335 0.505665 0.484502 Y\n0.011330 0.505665 0.484502 Y\n0.666667 0.333333 0.731620 Tl\n0.333333 0.666667 0.231620 Tl\n0.000000 0.000000 0.992061 Tl\n0.000000 0.000000 0.492061 Tl\n0.185247 0.370493 0.549669 F\n0.185247 0.814753 0.549669 F\n0.814753 0.629507 0.049669 F\n0.629507 0.814753 0.549669 F\n0.814753 0.185247 0.049669 F\n0.370493 0.185247 0.049669 F\n0.666667 0.333333 0.940740 F\n0.333333 0.666667 0.440740 F\n0.666667 0.333333 0.274377 F\n0.333333 0.666667 0.774377 F\n0.776911 0.553822 0.520343 F\n0.776911 0.223089 0.520343 F\n0.223089 0.446178 0.020342 F\n0.446178 0.223089 0.520343 F\n0.223089 0.776911 0.020342 F\n0.553822 0.776911 0.020342 F\n0.890931 0.781861 0.691679 F\n0.890931 0.109069 0.691679 F\n0.109069 0.218139 0.191679 F\n0.218139 0.109069 0.691679 F\n0.109069 0.890931 0.191679 F\n0.781861 0.890931 0.191679 F\n0.659710 0.663326 0.854584 F\n0.003616 0.340290 0.854584 F\n0.340290 0.336674 0.354584 F\n0.003616 0.663326 0.854584 F\n0.336674 0.996384 0.854584 F\n0.996384 0.659710 0.354584 F\n0.336674 0.340290 0.854584 F\n0.996384 0.336674 0.354584 F\n0.663326 0.003616 0.354584 F\n0.663326 0.659710 0.354584 F\n0.659710 0.996384 0.854584 F\n0.340290 0.003616 0.354584 F\n0.478274 0.956547 0.659836 F\n0.478274 0.521726 0.659836 F\n0.521726 0.043453 0.159836 F\n0.043453 0.521726 0.659836 F\n0.521726 0.478274 0.159836 F\n0.956547 0.478274 0.159836 F\n",
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"formula_full": "Y12 Tl4 F40",
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"spacegroup": 186
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{
"id": "mp-1070314",
"created_at": "2022-09-04T14:42:11.740668Z",
"structure_string": "Eu1 Cd2 As2\n1.0\n2.253895 -3.903861 0.000000\n2.253895 3.903861 0.000000\n0.000000 0.000000 7.310643\nEu Cd As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.365797 Cd\n0.333333 0.666667 0.634203 Cd\n0.666667 0.333333 0.757530 As\n0.333333 0.666667 0.242470 As\n",
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"formula_full": "Eu1 Cd2 As2",
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{
"id": "mp-1175601",
"created_at": "2022-09-04T14:42:11.872338Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.866034 0.000000 0.000000\n-2.917046 -5.102126 0.000000\n-2.911431 1.442032 -9.574877\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.493976 0.245801 0.245224 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.481206 0.731801 0.237803 Li\n0.500000 0.500000 0.500000 Li\n0.518794 0.268199 0.762197 Li\n0.506024 0.754199 0.754776 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.996745 0.741663 0.245991 Co\n0.003255 0.258337 0.754009 Co\n0.995242 0.250923 0.242710 Co\n0.000000 0.000000 0.500000 Co\n0.004758 0.749077 0.757290 Co\n0.236162 0.119454 0.880637 O\n0.223559 0.873722 0.125128 O\n0.231590 0.612635 0.378293 O\n0.229454 0.625515 0.862206 O\n0.228649 0.342787 0.119454 O\n0.203379 0.102220 0.371467 O\n0.217564 0.854658 0.608271 O\n0.234731 0.387170 0.623662 O\n0.763838 0.880546 0.119363 O\n0.765269 0.612830 0.376338 O\n0.768410 0.387365 0.621707 O\n0.770546 0.374485 0.137794 O\n0.782436 0.145342 0.391729 O\n0.796621 0.897780 0.628533 O\n0.771351 0.657213 0.880546 O\n0.776441 0.126278 0.874872 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "La4 Sm4 Co7 Cu1 O24\n1.0\n5.419858 5.406304 0.000000\n-5.419858 5.406304 0.000000\n0.000000 0.016009 7.650992\nLa Sm Co Cu O\n4 4 7 1 24\ndirect\n0.749983 0.249948 0.250700 La\n0.250456 0.250456 0.250981 La\n0.249948 0.749983 0.250700 La\n0.749571 0.749571 0.749140 La\n0.749355 0.749355 0.250506 Sm\n0.749903 0.250330 0.748909 Sm\n0.250669 0.250669 0.749531 Sm\n0.250330 0.749903 0.748909 Sm\n0.999922 0.500009 0.999394 Co\n0.499972 0.499972 0.999877 Co\n0.000010 0.000010 0.999307 Co\n0.500009 0.999922 0.999394 Co\n0.000033 0.499982 0.500334 Co\n0.500109 0.500109 0.500792 Co\n0.499982 0.000033 0.500334 Co\n0.999994 0.999994 0.500326 Cu\n0.998423 0.501779 0.250883 O\n0.501771 0.501771 0.246211 O\n0.998092 0.998092 0.245915 O\n0.501779 0.998423 0.250883 O\n0.001500 0.498353 0.749027 O\n0.498295 0.498295 0.754432 O\n0.001826 0.001826 0.754142 O\n0.498353 0.001500 0.749027 O\n0.000920 0.248298 0.996182 O\n0.499575 0.250597 0.996198 O\n0.999181 0.751626 0.999723 O\n0.500396 0.749361 0.999280 O\n0.999854 0.254060 0.504712 O\n0.500629 0.246588 0.503514 O\n0.000120 0.745934 0.500132 O\n0.499207 0.753369 0.500432 O\n0.749361 0.500396 0.999280 O\n0.250597 0.499575 0.996198 O\n0.751626 0.999181 0.999723 O\n0.248298 0.000920 0.996182 O\n0.753369 0.499207 0.500432 O\n0.246588 0.500629 0.503514 O\n0.745934 0.000120 0.500132 O\n0.254060 0.999854 0.504712 O\n",
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"formula_full": "La4 Sm4 Co7 Cu1 O24",
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{
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{
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{
"id": "mp-25296",
"created_at": "2022-09-04T14:42:12.114242Z",
"structure_string": "Mn3 B3 O9\n1.0\n4.201268 -7.276809 0.000000\n4.201268 7.276809 0.000000\n0.000000 0.000000 3.073034\nMn B O\n3 3 9\ndirect\n0.375054 0.367630 0.000000 Mn\n0.992576 0.624946 0.000000 Mn\n0.632370 0.007424 0.000000 Mn\n0.333333 0.666667 0.500000 B\n0.000000 0.000000 0.000000 B\n0.666667 0.333333 0.500000 B\n0.148828 0.612384 0.500000 O\n0.716843 0.198856 0.500000 O\n0.801144 0.517987 0.500000 O\n0.073008 0.886944 0.000000 O\n0.813936 0.926992 0.000000 O\n0.113056 0.186064 0.000000 O\n0.482013 0.283157 0.500000 O\n0.387616 0.536445 0.500000 O\n0.463555 0.851172 0.500000 O\n",
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"formula_full": "Mn3 B3 O9",
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{
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"structure_string": "K4 Sm8 Cl28\n1.0\n12.943431 0.000000 0.000000\n0.000000 7.101056 0.000000\n0.000000 0.125843 13.589483\nK Sm Cl\n4 8 28\ndirect\n0.201567 0.739363 0.036607 K\n0.798433 0.260637 0.963393 K\n0.701567 0.260637 0.463393 K\n0.298433 0.739363 0.536607 K\n0.537397 0.778500 0.236689 Sm\n0.462603 0.221500 0.763311 Sm\n0.037397 0.221500 0.263311 Sm\n0.962603 0.778500 0.736689 Sm\n0.840844 0.726777 0.247454 Sm\n0.159156 0.273223 0.752546 Sm\n0.340844 0.273223 0.252546 Sm\n0.659156 0.726777 0.747454 Sm\n0.975229 0.943741 0.133689 Cl\n0.024771 0.056259 0.866311 Cl\n0.475229 0.056259 0.366311 Cl\n0.524771 0.943741 0.633689 Cl\n0.685138 0.743426 0.389422 Cl\n0.314862 0.256574 0.610578 Cl\n0.185138 0.256574 0.110578 Cl\n0.814862 0.743426 0.889422 Cl\n0.678291 0.516221 0.172370 Cl\n0.321709 0.483779 0.827630 Cl\n0.178291 0.483779 0.327630 Cl\n0.821709 0.516221 0.672370 Cl\n0.924193 0.975877 0.379768 Cl\n0.075807 0.024123 0.620232 Cl\n0.424193 0.024123 0.120232 Cl\n0.575807 0.975877 0.879768 Cl\n0.942050 0.462484 0.129682 Cl\n0.057950 0.537516 0.870318 Cl\n0.442050 0.537516 0.370318 Cl\n0.557950 0.462484 0.629682 Cl\n0.703784 0.999165 0.174758 Cl\n0.296216 0.000835 0.825242 Cl\n0.203784 0.000835 0.325242 Cl\n0.796216 0.999165 0.674758 Cl\n0.911835 0.453937 0.377221 Cl\n0.088165 0.546063 0.622779 Cl\n0.411835 0.546063 0.122779 Cl\n0.588165 0.453937 0.877221 Cl\n",
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}
]
}