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{
"id": "mp-1213759",
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"structure_string": "Cs12 Ir4 Br24 O4\n1.0\n7.637021 0.000000 0.000000\n0.000000 13.413389 0.000000\n0.000000 0.000000 15.952445\nCs Ir Br O\n12 4 24 4\ndirect\n0.250000 0.887359 0.538845 Cs\n0.750000 0.112641 0.461155 Cs\n0.750000 0.612641 0.038845 Cs\n0.250000 0.387359 0.961155 Cs\n0.250000 0.559561 0.643363 Cs\n0.750000 0.440439 0.356637 Cs\n0.750000 0.940439 0.143363 Cs\n0.250000 0.059561 0.856637 Cs\n0.250000 0.665766 0.273817 Cs\n0.750000 0.334234 0.726183 Cs\n0.750000 0.834234 0.773817 Cs\n0.250000 0.165766 0.226183 Cs\n0.250000 0.724452 0.904960 Ir\n0.750000 0.275548 0.095040 Ir\n0.750000 0.775548 0.404960 Ir\n0.250000 0.224452 0.595040 Ir\n0.019603 0.607188 0.849302 Br\n0.980397 0.392812 0.150698 Br\n0.980397 0.892812 0.349302 Br\n0.519603 0.392812 0.150698 Br\n0.019603 0.107188 0.650698 Br\n0.480397 0.607188 0.849302 Br\n0.480397 0.107188 0.650698 Br\n0.519603 0.892812 0.349302 Br\n0.250000 0.637165 0.044252 Br\n0.750000 0.362835 0.955748 Br\n0.750000 0.862835 0.544252 Br\n0.250000 0.137165 0.455748 Br\n0.020995 0.841365 0.960726 Br\n0.979005 0.158635 0.039274 Br\n0.979005 0.658635 0.460726 Br\n0.520995 0.158635 0.039274 Br\n0.020995 0.341365 0.539274 Br\n0.479005 0.841365 0.960726 Br\n0.479005 0.341365 0.539274 Br\n0.520995 0.658635 0.460726 Br\n0.250000 0.812102 0.763521 Br\n0.750000 0.187898 0.236479 Br\n0.750000 0.687898 0.263521 Br\n0.250000 0.312102 0.736479 Br\n0.250000 0.939400 0.160557 O\n0.750000 0.060600 0.839443 O\n0.750000 0.560600 0.660557 O\n0.250000 0.439400 0.339443 O\n",
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"formula_full": "Cs12 Ir4 Br24 O4",
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{
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"structure_string": "Li4 Cd2 Ge2 O8\n1.0\n5.240700 0.000000 0.000000\n0.000000 5.575037 0.000000\n0.000000 0.000000 6.705555\nLi Cd Ge O\n4 2 2 8\ndirect\n0.987815 0.330279 0.250390 Li\n0.487815 0.669721 0.750390 Li\n0.987815 0.330279 0.749610 Li\n0.487815 0.669721 0.249610 Li\n0.490816 0.175751 0.500000 Cd\n0.990816 0.824249 0.000000 Cd\n0.481939 0.184523 0.000000 Ge\n0.981939 0.815477 0.500000 Ge\n0.563384 0.871714 0.000000 O\n0.142301 0.203221 0.000000 O\n0.063384 0.128286 0.500000 O\n0.642301 0.796779 0.500000 O\n0.108965 0.665643 0.287097 O\n0.608965 0.334357 0.212903 O\n0.608965 0.334357 0.787097 O\n0.108965 0.665643 0.712903 O\n",
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"formula_full": "Li4 Cd2 Ge2 O8",
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{
"id": "mp-1037200",
"created_at": "2022-09-04T14:47:09.025618Z",
"structure_string": "Y1 Mg30 Nb1 O32\n1.0\n8.624497 0.000000 0.000000\n0.000000 8.624497 0.000000\n0.000000 0.000000 8.661978\nY Mg Nb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257155 0.254475 Mg\n0.000000 0.257155 0.745525 Mg\n0.000000 0.742845 0.254475 Mg\n0.000000 0.742845 0.745525 Mg\n0.500000 0.250774 0.250803 Mg\n0.500000 0.250774 0.749197 Mg\n0.500000 0.749226 0.250803 Mg\n0.500000 0.749226 0.749197 Mg\n0.257155 0.000000 0.254475 Mg\n0.257155 0.000000 0.745525 Mg\n0.250774 0.500000 0.250803 Mg\n0.250774 0.500000 0.749197 Mg\n0.742845 0.000000 0.254475 Mg\n0.742845 0.000000 0.745525 Mg\n0.749226 0.500000 0.250803 Mg\n0.749226 0.500000 0.749197 Mg\n0.256021 0.256021 0.000000 Mg\n0.252189 0.252189 0.500000 Mg\n0.256021 0.743979 0.000000 Mg\n0.252189 0.747811 0.500000 Mg\n0.743979 0.256021 0.000000 Mg\n0.747811 0.252189 0.500000 Mg\n0.743979 0.743979 0.000000 Mg\n0.747811 0.747811 0.500000 Mg\n0.000000 0.000000 0.500000 Nb\n0.261452 0.000000 0.000000 O\n0.263798 0.000000 0.500000 O\n0.251827 0.500000 0.000000 O\n0.251759 0.500000 0.500000 O\n0.738548 0.000000 0.000000 O\n0.736202 0.000000 0.500000 O\n0.748173 0.500000 0.000000 O\n0.748241 0.500000 0.500000 O\n0.249495 0.249495 0.249335 O\n0.249495 0.249495 0.750665 O\n0.249495 0.750505 0.249335 O\n0.249495 0.750505 0.750665 O\n0.750505 0.249495 0.249335 O\n0.750505 0.249495 0.750665 O\n0.750505 0.750505 0.249335 O\n0.750505 0.750505 0.750665 O\n0.000000 0.000000 0.249504 O\n0.000000 0.000000 0.750496 O\n0.000000 0.500000 0.249558 O\n0.000000 0.500000 0.750442 O\n0.500000 0.000000 0.249558 O\n0.500000 0.000000 0.750442 O\n0.500000 0.500000 0.249447 O\n0.500000 0.500000 0.750553 O\n0.000000 0.261452 0.000000 O\n0.000000 0.263798 0.500000 O\n0.000000 0.738548 0.000000 O\n0.000000 0.736202 0.500000 O\n0.500000 0.251827 0.000000 O\n0.500000 0.251759 0.500000 O\n0.500000 0.748173 0.000000 O\n0.500000 0.748241 0.500000 O\n",
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"volume": 644.2948015301969,
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"formula_full": "Y1 Mg30 Nb1 O32",
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"energy": -411.60985053,
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{
"id": "mp-23575",
"created_at": "2022-09-04T14:47:08.293405Z",
"structure_string": "As4 Se12 Cl12 F24\n1.0\n8.117131 0.000000 0.000000\n0.000000 12.405667 0.000000\n0.000000 3.130481 12.233468\nAs Se Cl F\n4 12 12 24\ndirect\n0.208965 0.500615 0.730966 As\n0.791035 0.499385 0.269034 As\n0.291035 0.000615 0.730966 As\n0.708965 0.999385 0.269034 As\n0.348677 0.366305 0.163325 Se\n0.628584 0.209417 0.892954 Se\n0.871416 0.709417 0.892954 Se\n0.371416 0.790583 0.107046 Se\n0.128584 0.290583 0.107046 Se\n0.848677 0.133695 0.836675 Se\n0.651323 0.633695 0.836675 Se\n0.151323 0.866305 0.163325 Se\n0.414122 0.228412 0.354143 Se\n0.914122 0.271588 0.645857 Se\n0.585878 0.771588 0.645857 Se\n0.085878 0.728412 0.354143 Se\n0.208367 0.121588 0.354635 Cl\n0.172168 0.823457 0.465108 Cl\n0.708367 0.378412 0.645365 Cl\n0.672168 0.676543 0.534892 Cl\n0.721902 0.330421 0.981923 Cl\n0.778098 0.830421 0.981923 Cl\n0.278098 0.669579 0.018077 Cl\n0.827832 0.176543 0.534892 Cl\n0.791633 0.878412 0.645365 Cl\n0.291633 0.621588 0.354635 Cl\n0.327832 0.323457 0.465108 Cl\n0.221902 0.169579 0.018077 Cl\n0.086659 0.582594 0.797209 F\n0.586659 0.917406 0.202791 F\n0.913341 0.417406 0.202791 F\n0.413341 0.082594 0.797209 F\n0.332610 0.419570 0.664778 F\n0.832610 0.080430 0.335222 F\n0.667390 0.580430 0.335222 F\n0.167390 0.919570 0.664778 F\n0.071450 0.385559 0.776861 F\n0.571450 0.114441 0.223139 F\n0.928550 0.614441 0.223139 F\n0.428550 0.885559 0.776861 F\n0.671633 0.544080 0.148899 F\n0.171633 0.955920 0.851101 F\n0.346491 0.616640 0.684947 F\n0.846491 0.883360 0.315053 F\n0.653509 0.383360 0.315053 F\n0.828367 0.044080 0.148899 F\n0.090578 0.546089 0.610605 F\n0.328367 0.455920 0.851101 F\n0.590578 0.953911 0.389395 F\n0.909422 0.453911 0.389395 F\n0.409422 0.046089 0.610605 F\n0.153509 0.116640 0.684947 F\n",
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"formula_full": "As4 Se12 Cl12 F24",
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{
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"structure_string": "Mn2 Co2 P4 O16\n1.0\n5.921744 0.000000 0.000000\n0.000000 4.836423 0.000000\n0.000000 0.218153 9.903500\nMn Co P O\n2 2 4 16\ndirect\n0.250000 0.563777 0.784273 Mn\n0.750000 0.436223 0.215727 Mn\n0.750000 0.054732 0.718655 Co\n0.250000 0.945268 0.281345 Co\n0.750000 0.582589 0.901949 P\n0.250000 0.087347 0.598075 P\n0.750000 0.912653 0.401925 P\n0.250000 0.417411 0.098051 P\n0.250000 0.348033 0.947016 O\n0.750000 0.270365 0.884102 O\n0.950094 0.736728 0.828577 O\n0.549906 0.736728 0.828577 O\n0.043905 0.224787 0.672194 O\n0.456095 0.224787 0.672194 O\n0.250000 0.770511 0.618967 O\n0.750000 0.840656 0.552573 O\n0.250000 0.159344 0.447427 O\n0.750000 0.229489 0.381033 O\n0.956095 0.775213 0.327806 O\n0.543905 0.775213 0.327806 O\n0.450094 0.263272 0.171423 O\n0.049906 0.263272 0.171423 O\n0.250000 0.729635 0.115898 O\n0.750000 0.651967 0.052984 O\n",
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{
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{
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{
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"structure_string": "Ca2 La2 Al6 O14\n1.0\n7.875454 0.000000 0.000000\n0.000000 5.206313 0.000000\n0.000000 0.103853 7.870108\nCa La Al O\n2 2 6 14\ndirect\n0.665275 0.987031 0.920918 Ca\n0.165275 0.012969 0.079082 Ca\n0.339747 0.986648 0.595300 La\n0.839747 0.013352 0.404700 La\n0.856605 0.541803 0.102819 Al\n0.356605 0.458197 0.897181 Al\n0.143827 0.538892 0.389622 Al\n0.643827 0.461108 0.610378 Al\n0.500545 0.500484 0.250600 Al\n0.000545 0.499516 0.749400 Al\n0.504518 0.316226 0.756699 O\n0.004518 0.683774 0.243301 O\n0.854964 0.205372 0.116205 O\n0.354964 0.794628 0.883795 O\n0.137188 0.202427 0.398100 O\n0.637188 0.797573 0.601900 O\n0.840808 0.309908 0.653243 O\n0.340808 0.690092 0.346757 O\n0.164301 0.303135 0.834869 O\n0.664301 0.696865 0.165131 O\n0.905208 0.690734 0.906123 O\n0.405208 0.309266 0.093877 O\n0.087013 0.695043 0.583058 O\n0.587013 0.304957 0.416942 O\n",
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