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{
"id": "mp-973586",
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"structure_string": "Lu2 Al6 C6\n1.0\n1.701786 -2.947579 0.000000\n1.701786 2.947579 0.000000\n0.000000 0.000000 17.138897\nLu Al C\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.333333 0.666667 0.132052 Al\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.367948 Al\n0.666667 0.333333 0.632052 Al\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.867948 Al\n0.666667 0.333333 0.090265 C\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.409735 C\n0.333333 0.666667 0.590265 C\n0.666667 0.333333 0.750000 C\n0.333333 0.666667 0.909735 C\n",
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{
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{
"id": "mp-1215694",
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"structure_string": "Y1 Zn1 Cu1 As2\n1.0\n2.059078 -3.566428 0.000000\n2.059078 3.566428 0.000000\n0.000000 0.000000 6.736001\nY Zn Cu As\n1 1 1 2\ndirect\n0.000000 0.000000 0.983477 Y\n0.666667 0.333333 0.377340 Zn\n0.333333 0.666667 0.639729 Cu\n0.333333 0.666667 0.251441 As\n0.666667 0.333333 0.748013 As\n",
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{
"id": "mp-1110854",
"created_at": "2022-09-04T14:45:39.679109Z",
"structure_string": "K1 Au1 Cl3\n1.0\n5.138475 0.000000 0.000000\n0.000000 5.138475 0.000000\n0.000000 0.000000 5.138475\nK Au Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.000000 0.500000 0.000000 Cl\n",
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"spacegroup": 221
},
{
"id": "mp-1234150",
"created_at": "2022-09-04T14:45:39.702704Z",
"structure_string": "Mg1 Tl6 Si2 O7\n1.0\n0.055100 -0.077790 -5.303963\n-8.698653 -0.181451 0.041644\n-4.175230 7.714999 0.148081\nMg Tl Si O\n1 6 2 7\ndirect\n0.705193 0.530757 0.559076 Mg\n0.721367 0.893951 0.252976 Tl\n0.714015 0.881600 0.701323 Tl\n0.751976 0.360683 0.956903 Tl\n0.216011 0.219252 0.659067 Tl\n0.209753 0.081794 0.293184 Tl\n0.185164 0.608423 0.123852 Tl\n0.166618 0.652320 0.655074 Si\n0.676883 0.302394 0.356371 Si\n0.258919 0.853103 0.587805 O\n0.130486 0.548626 0.863292 O\n0.348614 0.546388 0.586833 O\n0.768672 0.106978 0.389467 O\n0.771812 0.452410 0.170140 O\n0.785992 0.341743 0.513317 O\n0.362025 0.302975 0.357481 O\n",
"nsites": 16,
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"elements": [
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"O"
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"formula_full": "Mg1 Tl6 Si2 O7",
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"energy": -88.75378819,
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{
"id": "mp-850950",
"created_at": "2022-09-04T14:45:39.705860Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n5.321516 0.000000 0.000000\n0.328723 5.939052 0.000000\n2.132644 1.151471 11.759103\nLi Mn B O\n2 6 6 18\ndirect\n0.039475 0.411507 0.093977 Li\n0.702513 0.089737 0.760641 Li\n0.616732 0.246912 0.988709 Mn\n0.950894 0.596312 0.328826 Mn\n0.282045 0.904722 0.651105 Mn\n0.713865 0.099046 0.348683 Mn\n0.068240 0.420772 0.670604 Mn\n0.395370 0.759366 0.007983 Mn\n0.844922 0.857623 0.117124 B\n0.476088 0.460273 0.221020 B\n0.815579 0.827802 0.557057 B\n0.187858 0.189939 0.442882 B\n0.518156 0.522797 0.779568 B\n0.153765 0.140691 0.884397 B\n0.620284 0.963056 0.086203 O\n0.005786 0.732146 0.046355 O\n0.415660 0.433636 0.115747 O\n0.879545 0.871559 0.229502 O\n0.318229 0.574549 0.299766 O\n0.725363 0.385122 0.242312 O\n0.051463 0.741564 0.577223 O\n0.760447 0.818303 0.447836 O\n0.649081 0.925594 0.640299 O\n0.354130 0.098054 0.358721 O\n0.228196 0.185504 0.554074 O\n0.953195 0.288348 0.417743 O\n0.290599 0.628721 0.751602 O\n0.678240 0.407327 0.704264 O\n0.077717 0.107414 0.783048 O\n0.554739 0.526755 0.892507 O\n0.996334 0.242739 0.970199 O\n0.406364 0.073428 0.898371 O\n",
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"elements": [
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],
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"density": 3.1114271069280255,
"density_atomic": 0.08610399138314727,
"volume": 371.6436309857665,
"volume_molar": 6.994032057355573,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
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"energy": -264.41073636,
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},
{
"id": "mp-1220536",
"created_at": "2022-09-04T14:45:39.713853Z",
"structure_string": "Nb5 V5 Si6\n1.0\n0.000070 0.000121 -5.230866\n-3.634976 -6.295963 0.000205\n-3.782054 6.380878 -0.000102\nNb V Si\n5 5 6\ndirect\n0.498429 0.334955 0.670809 Nb\n0.498429 0.664147 0.329192 Nb\n0.001564 0.664186 0.329240 Nb\n0.001564 0.334947 0.670760 Nb\n0.749953 0.224494 0.000000 Nb\n0.750068 0.749157 0.745103 V\n0.750068 0.004054 0.254897 V\n0.250017 0.753718 0.000000 V\n0.249952 0.265603 0.267661 V\n0.249952 0.997942 0.732339 V\n0.750031 0.620896 0.000000 Si\n0.749969 0.390794 0.396203 Si\n0.749969 0.994591 0.603797 Si\n0.249926 0.378005 0.000000 Si\n0.250055 0.620731 0.618951 Si\n0.250055 0.001780 0.381049 Si\n",
"nsites": 16,
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"elements": [
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],
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"volume": 245.88214160489312,
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"formula_full": "Nb5 V5 Si6",
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{
"id": "mp-1034949",
"created_at": "2022-09-04T14:45:39.721938Z",
"structure_string": "Mg14 Nb1 Zn1 O16\n1.0\n8.629253 0.000000 -0.000000\n0.000000 8.630817 0.000000\n0.000000 0.000000 4.284837\nMg Nb Zn O\n14 1 1 16\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.244448 0.500000 Mg\n-0.000000 0.755552 0.500000 Mg\n0.500000 0.249415 0.500000 Mg\n0.500000 0.750585 0.500000 Mg\n0.250455 0.000000 0.500000 Mg\n0.254621 0.500000 0.500000 Mg\n0.749545 0.000000 0.500000 Mg\n0.745379 0.500000 0.500000 Mg\n0.252270 0.247845 -0.000000 Mg\n0.252270 0.752155 -0.000000 Mg\n0.747730 0.247845 0.000000 Mg\n0.747730 0.752155 0.000000 Mg\n-0.000000 0.500000 -0.000000 Nb\n-0.000000 0.000000 -0.000000 Zn\n0.255842 0.000000 -0.000000 O\n0.262248 0.500000 0.000000 O\n0.744158 0.000000 0.000000 O\n0.737752 0.500000 -0.000000 O\n0.248598 0.250464 0.500000 O\n0.248598 0.749536 0.500000 O\n0.751402 0.250464 0.500000 O\n0.751402 0.749536 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 0.241776 -0.000000 O\n-0.000000 0.758224 0.000000 O\n0.500000 0.249109 0.000000 O\n0.500000 0.750891 -0.000000 O\n",
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{
"id": "mp-1245201",
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{
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{
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{
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"density": 2.7996118762963813,
"density_atomic": 0.04641642915767053,
"volume": 344.7055340179249,
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"formula_full": "Y2 Mg12 Fe2",
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]
}