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{
"id": "mp-1223605",
"created_at": "2022-09-04T14:44:27.034924Z",
"structure_string": "K2 Pr10 C4 Cl20\n1.0\n4.307877 -7.461462 0.000000\n4.307877 7.461462 0.000000\n0.000000 0.000000 15.211233\nK Pr C Cl\n2 10 4 20\ndirect\n0.000000 0.000000 0.049101 K\n0.000000 0.000000 0.549101 K\n0.666667 0.333333 0.449882 Pr\n0.333333 0.666667 0.949882 Pr\n0.333333 0.666667 0.549441 Pr\n0.666667 0.333333 0.049441 Pr\n0.382653 0.964944 0.748838 Pr\n0.035056 0.417709 0.748838 Pr\n0.582291 0.617347 0.748838 Pr\n0.617347 0.035056 0.248838 Pr\n0.964944 0.582291 0.248838 Pr\n0.417709 0.382653 0.248838 Pr\n0.333333 0.666667 0.702626 C\n0.666667 0.333333 0.202626 C\n0.666667 0.333333 0.297557 C\n0.333333 0.666667 0.797557 C\n0.005535 0.652901 0.063204 Cl\n0.347099 0.352634 0.063204 Cl\n0.647366 0.994465 0.063204 Cl\n0.994465 0.347099 0.563204 Cl\n0.652901 0.647366 0.563204 Cl\n0.352634 0.005535 0.563204 Cl\n0.984728 0.343345 0.933198 Cl\n0.656655 0.641382 0.933198 Cl\n0.358618 0.015272 0.933198 Cl\n0.015272 0.656655 0.433198 Cl\n0.343345 0.358618 0.433198 Cl\n0.641382 0.984728 0.433198 Cl\n0.991253 0.747924 0.749233 Cl\n0.252076 0.243328 0.749233 Cl\n0.756672 0.008747 0.749233 Cl\n0.008747 0.252076 0.249233 Cl\n0.747924 0.756672 0.249233 Cl\n0.243328 0.991253 0.249233 Cl\n0.666667 0.333333 0.705183 Cl\n0.333333 0.666667 0.205183 Cl\n",
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{
"id": "mp-1028337",
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"structure_string": "Hf1 Mg14 Ni1\n1.0\n6.277580 0.000000 0.000000\n-3.138790 5.436543 0.000000\n-0.000000 -0.000000 10.037451\nHf Mg Ni\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.162290 0.831145 0.125000 Mg\n0.176932 0.838465 0.625000 Mg\n0.668855 0.337710 0.125000 Mg\n0.661535 0.323068 0.625000 Mg\n0.668855 0.831145 0.125000 Mg\n0.661535 0.838465 0.625000 Mg\n0.324791 0.175209 0.363465 Mg\n0.324791 0.175209 0.886535 Mg\n0.324791 0.649583 0.363465 Mg\n0.324791 0.649583 0.886535 Mg\n0.850417 0.175209 0.363465 Mg\n0.850417 0.175209 0.886535 Mg\n0.833333 0.666667 0.382130 Mg\n0.833333 0.666667 0.867870 Mg\n0.166667 0.333333 0.125000 Ni\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Hf-Mg-Ni",
"density": 2.799158680217911,
"density_atomic": 0.046706944907203896,
"volume": 342.56147628127616,
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"formula_full": "Hf1 Mg14 Ni1",
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"updated_at": "2021-11-28T01:36:38.411000Z",
"spacegroup": 187
},
{
"id": "mp-1221587",
"created_at": "2022-09-04T14:44:27.493517Z",
"structure_string": "Na9 Eu6 Ge6 S24\n1.0\n-0.008805 -0.014605 -6.885553\n0.011315 -13.689829 2.266408\n-11.842827 6.859458 2.294622\nNa Eu Ge S\n9 6 6 24\ndirect\n0.025643 0.535808 0.454546 Na\n0.574871 0.545936 0.078307 Na\n0.493724 0.915721 0.465544 Na\n0.528061 0.458853 0.531221 Na\n0.992772 0.466645 0.921590 Na\n0.073767 0.074891 0.544934 Na\n0.644621 0.232924 0.591059 Na\n0.088304 0.415602 0.651887 Na\n0.164071 0.594382 0.241997 Na\n0.380321 0.123542 0.276664 Eu\n0.104540 0.722757 0.846183 Eu\n0.258874 0.154312 0.871502 Eu\n0.881547 0.279740 0.123627 Eu\n0.757852 0.871513 0.156931 Eu\n0.602788 0.843120 0.714349 Eu\n0.936985 0.188470 0.371671 Ge\n0.565430 0.625100 0.817110 Ge\n0.746193 0.183541 0.810044 Ge\n0.439036 0.373564 0.191389 Ge\n0.246030 0.810642 0.182217 Ge\n0.061415 0.816694 0.624546 Ge\n0.247621 0.249377 0.492390 S\n0.762005 0.507808 0.754679 S\n0.995464 0.244783 0.750032 S\n0.750770 0.486305 0.244979 S\n0.496697 0.752549 0.242318 S\n0.260614 0.756120 0.511168 S\n0.719341 0.056897 0.381935 S\n0.338870 0.617785 0.674884 S\n0.667771 0.323579 0.948072 S\n0.220032 0.381384 0.056426 S\n0.168353 0.949329 0.323325 S\n0.846244 0.676853 0.624905 S\n0.779580 0.324420 0.416165 S\n0.363335 0.592599 0.912938 S\n0.454650 0.084761 0.675417 S\n0.268997 0.405705 0.320064 S\n0.954060 0.676432 0.084133 S\n0.869258 0.921022 0.600889 S\n0.948419 0.104077 0.191582 S\n0.756244 0.805787 0.912195 S\n0.848430 0.087648 0.893944 S\n0.450316 0.191837 0.105048 S\n0.347692 0.895574 0.086792 S\n0.260235 0.912511 0.806203 S\n",
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"volume": 1116.6005130377557,
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"formula_full": "Na9 Eu6 Ge6 S24",
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"updated_at": "2021-11-28T01:36:43.888000Z",
"spacegroup": 1
},
{
"id": "mp-16652",
"created_at": "2022-09-04T14:44:27.848651Z",
"structure_string": "Tb4 Mg2 Pd4\n1.0\n7.668440 0.000000 0.000000\n0.000000 7.668440 0.000000\n0.000000 0.000000 3.858461\nTb Mg Pd\n4 2 4\ndirect\n0.331323 0.831323 0.500000 Tb\n0.831323 0.668677 0.500000 Tb\n0.168677 0.331323 0.500000 Tb\n0.668677 0.168677 0.500000 Tb\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.132424 0.632424 0.000000 Pd\n0.632424 0.867576 0.000000 Pd\n0.867576 0.367576 0.000000 Pd\n0.367576 0.132424 0.000000 Pd\n",
"nsites": 10,
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"elements": [
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"Mg",
"Pd"
],
"chemical_system": "Mg-Pd-Tb",
"density": 8.123450692737189,
"density_atomic": 0.04407292123658684,
"volume": 226.89669119773632,
"volume_molar": 13.664038123710212,
"formula_full": "Tb4 Mg2 Pd4",
"formula_reduced": "Tb2MgPd2",
"formula_anonymous": "AB2C2",
"energy": -50.19217512,
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"updated_at": "2021-11-28T01:36:33.182000Z",
"spacegroup": 127
},
{
"id": "mp-1147646",
"created_at": "2022-09-04T14:44:27.867223Z",
"structure_string": "Li1 Cu1 N1\n1.0\n2.873357 0.000000 0.000000\n0.000000 2.873357 0.000000\n0.000000 0.000000 3.936540\nLi Cu N\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 N\n",
"nsites": 3,
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"elements": [
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],
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"density": 4.316975467416007,
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"volume": 32.50078458647396,
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"formula_full": "Li1 Cu1 N1",
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"updated_at": "2021-11-28T01:36:32.458000Z",
"spacegroup": 123
},
{
"id": "mp-559814",
"created_at": "2022-09-04T14:44:26.996350Z",
"structure_string": "Li20 Sb4 S12 I8\n1.0\n7.615690 0.000000 0.000000\n0.000000 10.481058 0.000000\n0.000000 0.000000 13.580593\nLi Sb S I\n20 4 12 8\ndirect\n0.230700 0.061207 0.097774 Li\n0.269300 0.561207 0.402226 Li\n0.500000 0.313068 0.961538 Li\n0.730700 0.561207 0.402226 Li\n0.243227 0.304657 0.251656 Li\n0.769300 0.938793 0.902226 Li\n0.500000 0.686932 0.038462 Li\n0.756773 0.304657 0.251656 Li\n0.756773 0.695343 0.748344 Li\n0.269300 0.438793 0.597774 Li\n0.769300 0.061207 0.097774 Li\n0.256773 0.195343 0.751656 Li\n0.256773 0.804657 0.248344 Li\n0.243227 0.695343 0.748344 Li\n0.000000 0.186932 0.461538 Li\n0.230700 0.938793 0.902226 Li\n0.743227 0.804657 0.248344 Li\n0.743227 0.195343 0.751656 Li\n0.000000 0.813068 0.538462 Li\n0.730700 0.438793 0.597774 Li\n0.000000 0.300538 0.993463 Sb\n0.500000 0.800538 0.506537 Sb\n0.500000 0.199462 0.493463 Sb\n0.000000 0.699462 0.006537 Sb\n0.000000 0.798963 0.840358 S\n0.749183 0.671641 0.566952 S\n0.249183 0.171641 0.933048 S\n0.750817 0.171641 0.933048 S\n0.500000 0.701037 0.340358 S\n0.749183 0.328359 0.433048 S\n0.500000 0.298963 0.659642 S\n0.750817 0.828359 0.066952 S\n0.249183 0.828359 0.066952 S\n0.250817 0.671641 0.566952 S\n0.000000 0.201037 0.159642 S\n0.250817 0.328359 0.433048 S\n0.000000 0.429670 0.737505 I\n0.000000 0.941764 0.357766 I\n0.000000 0.058236 0.642234 I\n0.500000 0.070330 0.237505 I\n0.500000 0.929670 0.762495 I\n0.500000 0.558236 0.857766 I\n0.000000 0.570330 0.262495 I\n0.500000 0.441764 0.142234 I\n",
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"formula_full": "Li20 Sb4 S12 I8",
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{
"id": "mp-1174576",
"created_at": "2022-09-04T14:44:27.001728Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.046819 0.000000 0.000000\n0.823771 5.087302 0.000000\n0.644458 2.413728 8.354080\nLi Mn Co O\n7 2 3 12\ndirect\n0.759497 0.245956 0.739690 Li\n0.249204 0.084132 0.915630 Li\n0.239314 0.418557 0.576298 Li\n0.760686 0.581443 0.423702 Li\n0.240503 0.754044 0.260310 Li\n0.750796 0.915868 0.084370 Li\n0.000000 0.000000 0.500000 Li\n0.997745 0.668722 0.830129 Mn\n0.002255 0.331278 0.169871 Mn\n0.500000 0.500000 0.000000 Co\n0.510617 0.166594 0.342492 Co\n0.489383 0.833406 0.657508 Co\n0.127077 0.002332 0.722718 O\n0.642630 0.851321 0.868323 O\n0.602477 0.203670 0.536489 O\n0.122711 0.376998 0.357955 O\n0.641467 0.523700 0.193297 O\n0.122603 0.680680 0.038399 O\n0.358533 0.476300 0.806703 O\n0.877397 0.319320 0.961601 O\n0.877289 0.623002 0.642045 O\n0.397523 0.796330 0.463511 O\n0.872923 0.997668 0.277282 O\n0.357370 0.148679 0.131677 O\n",
"nsites": 24,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"spacegroup": 2
},
{
"id": "mp-764763",
"created_at": "2022-09-04T14:44:27.002750Z",
"structure_string": "Li7 Mn4 O12\n1.0\n4.999709 0.000000 0.000000\n-2.465404 4.349279 0.000000\n-0.767430 -1.289834 9.623419\nLi Mn O\n7 4 12\ndirect\n0.497565 0.996079 0.000482 Li\n0.366675 0.177155 0.506099 Li\n0.995551 0.497826 0.500293 Li\n0.817517 0.626457 0.992414 Li\n0.128679 0.315995 0.993330 Li\n0.662216 0.851406 0.500070 Li\n0.252273 0.747127 0.248411 Li\n0.921923 0.080558 0.250032 Mn\n0.585676 0.416337 0.249621 Mn\n0.413536 0.582365 0.749586 Mn\n0.079384 0.916860 0.749256 Mn\n0.647911 0.142841 0.364524 O\n0.857957 0.352957 0.134644 O\n0.220927 0.073561 0.138694 O\n0.408217 0.282205 0.863471 O\n0.086345 0.216939 0.635545 O\n0.713137 0.588722 0.635284 O\n0.287704 0.425477 0.361225 O\n0.929350 0.780971 0.361063 O\n0.578826 0.716374 0.138691 O\n0.780524 0.909580 0.863828 O\n0.155344 0.657428 0.865710 O\n0.337891 0.840884 0.633176 O\n",
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"formula_full": "Li7 Mn4 O12",
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{
"id": "mp-756370",
"created_at": "2022-09-04T14:44:27.004712Z",
"structure_string": "Li4 Ni6 W2 O16\n1.0\n-0.000112 -3.430288 4.851090\n2.970765 -5.146669 -0.000943\n9.025507 5.212056 0.047072\nLi Ni W O\n4 6 2 16\ndirect\n0.129883 0.935072 0.194864 Li\n0.129895 0.435066 0.694884 Li\n0.870117 0.564928 0.305137 Li\n0.870113 0.064930 0.805130 Li\n0.500033 0.499955 0.500020 Ni\n0.500017 0.999965 0.999999 Ni\n0.500032 0.000013 0.500020 Ni\n0.500017 0.500018 0.999999 Ni\n0.999975 0.000013 0.500020 Ni\n0.999964 0.500018 0.999999 Ni\n0.499995 0.250002 0.249994 W\n0.499998 0.750001 0.749996 W\n0.270136 0.864971 0.405149 O\n0.270125 0.364977 0.905130 O\n0.729857 0.635033 0.094842 O\n0.729870 0.135025 0.594861 O\n0.724391 0.637796 0.630588 O\n0.724365 0.137809 0.130578 O\n0.268363 0.637799 0.630581 O\n0.268366 0.137811 0.130571 O\n0.268319 0.093885 0.630502 O\n0.268320 0.593870 0.130491 O\n0.731673 0.406121 0.869488 O\n0.731678 0.906130 0.369504 O\n0.731628 0.862203 0.869409 O\n0.731632 0.362190 0.369425 O\n0.275606 0.862205 0.869403 O\n0.275630 0.362193 0.369417 O\n",
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"formula_full": "Li4 Ni6 W2 O16",
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{
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"structure_string": "Ca2 Fe4 O8\n1.0\n1.532679 -5.009366 0.000000\n1.532679 5.009366 0.000000\n0.000000 0.000000 10.136888\nCa Fe O\n2 4 8\ndirect\n0.609775 0.390225 0.750000 Ca\n0.390225 0.609775 0.250000 Ca\n0.135405 0.864595 0.070735 Fe\n0.864595 0.135405 0.929265 Fe\n0.135405 0.864595 0.429265 Fe\n0.864595 0.135405 0.570735 Fe\n0.768659 0.231341 0.392169 O\n0.231341 0.768659 0.607831 O\n0.231341 0.768659 0.892169 O\n0.768659 0.231341 0.107831 O\n0.060232 0.939768 0.250000 O\n0.939768 0.060232 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
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}