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{
"id": "mp-685003",
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"structure_string": "Tb16 Se24\n1.0\n-4.364089 4.364089 13.080626\n4.364089 -4.364089 13.080626\n4.364089 4.364089 -13.080626\nTb Se\n16 24\ndirect\n0.202152 0.326695 0.608434 Tb\n0.417381 0.917381 0.500000 Tb\n0.993635 0.625000 0.868635 Tb\n0.332619 0.332619 0.000000 Tb\n0.031739 0.923305 0.375457 Tb\n0.756365 0.125000 0.131365 Tb\n0.547848 0.656282 0.624543 Tb\n0.343718 0.968261 0.891566 Tb\n0.667381 0.667381 0.000000 Tb\n0.375000 0.243635 0.368635 Tb\n0.076695 0.452152 0.108434 Tb\n0.875000 0.006365 0.631365 Tb\n0.082619 0.582619 0.500000 Tb\n0.673305 0.281739 0.875457 Tb\n0.718261 0.593718 0.391566 Tb\n0.406282 0.797848 0.124543 Tb\n0.713635 0.824563 0.746730 Se\n0.365744 0.611735 0.109462 Se\n0.502273 0.256282 0.890538 Se\n0.247727 0.638265 0.254009 Se\n0.384256 0.993718 0.745991 Se\n0.077833 0.966905 0.253270 Se\n0.036365 0.283095 0.610928 Se\n0.057849 0.153404 0.745523 Se\n0.687674 0.942151 0.095555 Se\n0.672167 0.425437 0.389072 Se\n0.574563 0.963635 0.246730 Se\n0.846596 0.592119 0.904445 Se\n0.716905 0.327833 0.753270 Se\n0.407881 0.312326 0.254477 Se\n0.361735 0.615744 0.609462 Se\n0.388265 0.497727 0.754009 Se\n0.033095 0.286365 0.110928 Se\n0.006282 0.752273 0.390538 Se\n0.175437 0.922167 0.889072 Se\n0.903404 0.307849 0.245523 Se\n0.062326 0.657881 0.754477 Se\n0.743718 0.634256 0.245991 Se\n0.692151 0.937674 0.595555 Se\n0.342119 0.096596 0.404445 Se\n",
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{
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{
"id": "mp-1087241",
"created_at": "2022-09-04T14:45:14.008901Z",
"structure_string": "Ce12 Se24\n1.0\n9.895574 -15.505898 0.000000\n9.895574 15.505898 0.000000\n-14.401438 0.000000 11.443507\nCe Se\n12 24\ndirect\n0.047811 0.874282 0.472484 Ce\n0.874282 0.472484 0.047811 Ce\n0.472484 0.047811 0.874282 Ce\n0.374282 0.547811 0.972484 Ce\n0.547811 0.972484 0.374282 Ce\n0.972484 0.374282 0.547811 Ce\n0.952189 0.125718 0.527516 Ce\n0.125718 0.527516 0.952189 Ce\n0.527516 0.952189 0.125718 Ce\n0.625718 0.452189 0.027516 Ce\n0.452189 0.027516 0.625718 Ce\n0.027516 0.625718 0.452189 Ce\n0.981309 0.750000 0.518691 Se\n0.750000 0.518691 0.981309 Se\n0.518691 0.981309 0.750000 Se\n0.250000 0.481309 0.018691 Se\n0.481309 0.018691 0.250000 Se\n0.018691 0.250000 0.481309 Se\n0.663560 0.250000 0.836440 Se\n0.250000 0.836440 0.663560 Se\n0.836440 0.663560 0.250000 Se\n0.750000 0.163560 0.336440 Se\n0.163560 0.336440 0.750000 Se\n0.336440 0.750000 0.163560 Se\n0.969898 0.530102 0.250000 Se\n0.530102 0.250000 0.969898 Se\n0.250000 0.969898 0.530102 Se\n0.030102 0.469898 0.750000 Se\n0.469898 0.750000 0.030102 Se\n0.750000 0.030102 0.469898 Se\n0.000000 0.000000 0.500000 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.500000 0.000000 0.500000 Se\n0.000000 0.500000 0.500000 Se\n",
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"formula_full": "Ce12 Se24",
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{
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"created_at": "2022-09-04T14:45:14.014584Z",
"structure_string": "Fe10 Si4 B2\n1.0\n0.000000 0.000000 4.416838\n-4.348270 4.348270 2.208419\n-4.348270 -4.348270 2.208419\nFe Si B\n10 4 2\ndirect\n0.708006 0.863895 0.720093 Fe\n0.291994 0.136105 0.279907 Fe\n0.791994 0.279907 0.136105 Fe\n0.208006 0.720093 0.863895 Fe\n0.571901 0.720093 0.136105 Fe\n0.428099 0.279907 0.863895 Fe\n0.071901 0.136105 0.720093 Fe\n0.928099 0.863895 0.279907 Fe\n0.750000 0.500000 0.500000 Fe\n0.250000 0.500000 0.500000 Fe\n0.167045 0.500000 0.165910 Si\n0.832955 0.500000 0.834090 Si\n0.332955 0.834090 0.500000 Si\n0.667045 0.165910 0.500000 Si\n0.250000 0.000000 0.000000 B\n0.750000 0.000000 0.000000 B\n",
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"volume": 167.02230489083294,
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"formula_full": "Fe10 Si4 B2",
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"formula_anonymous": "AB2C5",
"energy": -125.0408371,
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"spacegroup": 140
},
{
"id": "mp-1213668",
"created_at": "2022-09-04T14:45:14.022583Z",
"structure_string": "Cu7 Si6\n1.0\n-10.560747 -18.301407 -0.010399\n-10.157085 18.068171 0.002202\n-0.008412 -0.007307 -21.394130\nCu Si\n7 6\ndirect\n0.999997 0.333326 0.893923 Cu\n0.000003 0.666674 0.106077 Cu\n0.892085 0.892076 0.666657 Cu\n0.107915 0.107924 0.333343 Cu\n0.666691 0.774562 0.000002 Cu\n0.333309 0.225438 0.999998 Cu\n-0.000000 0.000000 0.000000 Cu\n0.996806 0.996809 0.666630 Si\n0.003194 0.003191 0.333370 Si\n0.666675 0.669836 0.999997 Si\n0.333325 0.330164 0.000003 Si\n0.000032 0.333362 0.994973 Si\n0.999968 0.666638 0.005027 Si\n",
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{
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"structure_string": "Pm1 Nd1 Tl2\n1.0\n0.000000 3.894160 3.894160\n3.894160 0.000000 3.894160\n3.894160 3.894160 0.000000\nPm Nd Tl\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Pm\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Tl\n0.500001 0.500001 0.500001 Tl\n",
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{
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{
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"structure_string": "Mn2 V3 Fe1 P6 O24\n1.0\n7.475007 -4.319135 0.000000\n7.475007 4.319135 0.000000\n4.979367 0.000000 7.052415\nMn V Fe P O\n2 3 1 6 24\ndirect\n0.998781 0.998781 0.998781 Mn\n0.499685 0.499685 0.499685 Mn\n0.355597 0.355597 0.355597 V\n0.143510 0.143510 0.143510 V\n0.644170 0.644170 0.644170 V\n0.854691 0.854691 0.854691 Fe\n0.457209 0.750378 0.042381 P\n0.750378 0.042381 0.457209 P\n0.042381 0.457209 0.750378 P\n0.959003 0.541321 0.250648 P\n0.250648 0.959003 0.541321 P\n0.541321 0.250648 0.959003 P\n0.692918 0.880945 0.494484 O\n0.880945 0.494484 0.692918 O\n0.494484 0.692918 0.880945 O\n0.262450 0.914012 0.059842 O\n0.615605 0.806369 0.009837 O\n0.437488 0.584165 0.236356 O\n0.914012 0.059842 0.262450 O\n0.584165 0.236356 0.437488 O\n0.995782 0.380591 0.193767 O\n0.236356 0.437488 0.584165 O\n0.945611 0.734464 0.088185 O\n0.193767 0.995782 0.380591 O\n0.806369 0.009837 0.615605 O\n0.059842 0.262450 0.914012 O\n0.764729 0.557463 0.416091 O\n0.009837 0.615605 0.806369 O\n0.416091 0.764729 0.557463 O\n0.088185 0.945611 0.734464 O\n0.557463 0.416091 0.764729 O\n0.380591 0.193767 0.995782 O\n0.734464 0.088185 0.945611 O\n0.498990 0.313966 0.118541 O\n0.118541 0.498990 0.313966 O\n0.313966 0.118541 0.498990 O\n",
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{
"id": "mp-1098348",
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"structure_string": "Na1 Mg30 Ti1 O32\n1.0\n8.538710 0.000000 0.000000\n0.000000 8.538710 0.000000\n0.000000 0.000000 8.551609\nNa Mg Ti O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254878 0.254878 0.000000 Mg\n0.254878 0.745122 0.000000 Mg\n0.745122 0.254878 0.000000 Mg\n0.745122 0.745122 0.000000 Mg\n0.251326 0.251326 0.500000 Mg\n0.251326 0.748674 0.500000 Mg\n0.748674 0.251326 0.500000 Mg\n0.748674 0.748674 0.500000 Mg\n0.000000 0.252802 0.252280 Mg\n0.000000 0.747198 0.252280 Mg\n0.500000 0.252306 0.249041 Mg\n0.500000 0.747694 0.249041 Mg\n0.000000 0.252802 0.747720 Mg\n0.000000 0.747198 0.747720 Mg\n0.500000 0.252306 0.750959 Mg\n0.500000 0.747694 0.750959 Mg\n0.252802 0.000000 0.252280 Mg\n0.252306 0.500000 0.249041 Mg\n0.747198 0.000000 0.252280 Mg\n0.747694 0.500000 0.249041 Mg\n0.252802 0.000000 0.747720 Mg\n0.252306 0.500000 0.750959 Mg\n0.747198 0.000000 0.747720 Mg\n0.747694 0.500000 0.750959 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.248392 O\n0.000000 0.500000 0.250848 O\n0.500000 0.000000 0.250848 O\n0.500000 0.500000 0.262590 O\n0.000000 0.000000 0.751608 O\n0.000000 0.500000 0.749152 O\n0.500000 0.000000 0.749152 O\n0.500000 0.500000 0.737410 O\n0.249196 0.249196 0.249244 O\n0.249196 0.750804 0.249244 O\n0.750804 0.249196 0.249244 O\n0.750804 0.750804 0.249244 O\n0.249196 0.249196 0.750756 O\n0.249196 0.750804 0.750756 O\n0.750804 0.249196 0.750756 O\n0.750804 0.750804 0.750756 O\n0.000000 0.242332 0.000000 O\n0.000000 0.757668 0.000000 O\n0.500000 0.235917 0.000000 O\n0.500000 0.764083 0.000000 O\n0.000000 0.248532 0.500000 O\n0.000000 0.751468 0.500000 O\n0.500000 0.247377 0.500000 O\n0.500000 0.752623 0.500000 O\n0.242332 0.000000 0.000000 O\n0.235917 0.500000 0.000000 O\n0.757668 0.000000 0.000000 O\n0.764083 0.500000 0.000000 O\n0.248532 0.000000 0.500000 O\n0.247377 0.500000 0.500000 O\n0.751468 0.000000 0.500000 O\n0.752623 0.500000 0.500000 O\n",
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{
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{
"id": "mp-1210107",
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"structure_string": "Re4 Ru4 N20 Cl28\n1.0\n8.511881 0.000000 0.000000\n0.000000 11.275556 0.000000\n0.000000 0.311297 15.741743\nRe Ru N Cl\n4 4 20 28\ndirect\n0.250000 0.837307 0.129373 Re\n0.750000 0.162693 0.870627 Re\n0.250000 0.657647 0.633836 Re\n0.750000 0.342353 0.366164 Re\n0.250000 0.349741 0.139015 Ru\n0.750000 0.650259 0.860985 Ru\n0.250000 0.147885 0.633860 Ru\n0.750000 0.852115 0.366140 Ru\n0.250000 0.504396 0.103993 N\n0.750000 0.495604 0.896007 N\n0.478798 0.329383 0.112213 N\n0.521202 0.670617 0.887787 N\n0.978798 0.670617 0.887787 N\n0.021202 0.329383 0.112213 N\n0.918565 0.950195 0.392125 N\n0.081435 0.049805 0.607875 N\n0.418565 0.049805 0.607875 N\n0.581435 0.950195 0.392125 N\n0.250000 0.164466 0.740560 N\n0.750000 0.835534 0.259440 N\n0.250000 0.176123 0.103612 N\n0.750000 0.823877 0.896388 N\n0.901711 0.719042 0.407113 N\n0.098289 0.280958 0.592887 N\n0.401711 0.280958 0.592887 N\n0.598289 0.719042 0.407113 N\n0.250000 0.340473 0.246583 N\n0.750000 0.659527 0.753417 N\n0.250000 0.808273 0.535089 Cl\n0.750000 0.191727 0.464911 Cl\n0.250000 0.795073 0.739348 Cl\n0.750000 0.204927 0.260652 Cl\n0.250000 0.517320 0.530620 Cl\n0.750000 0.482680 0.469380 Cl\n0.250000 0.825088 0.275602 Cl\n0.750000 0.174912 0.724398 Cl\n0.435575 0.692848 0.125825 Cl\n0.564425 0.307152 0.874175 Cl\n0.935575 0.307152 0.874175 Cl\n0.064425 0.692848 0.125825 Cl\n0.250000 0.345363 0.970270 Cl\n0.750000 0.654637 0.029730 Cl\n0.250000 0.144462 0.461218 Cl\n0.750000 0.855538 0.538782 Cl\n0.483811 0.347674 0.369852 Cl\n0.516189 0.652326 0.630148 Cl\n0.983811 0.652326 0.630148 Cl\n0.016189 0.347674 0.369852 Cl\n0.250000 0.510235 0.737850 Cl\n0.750000 0.489765 0.262150 Cl\n0.439038 0.981792 0.137745 Cl\n0.560962 0.018208 0.862255 Cl\n0.939038 0.018208 0.862255 Cl\n0.060962 0.981792 0.137745 Cl\n0.250000 0.854563 0.984967 Cl\n0.750000 0.145437 0.015033 Cl\n",
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"updated_at": "2021-11-28T01:36:51.800000Z",
"spacegroup": 11
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{
"id": "mp-865270",
"created_at": "2022-09-04T14:45:14.031670Z",
"structure_string": "Tm1 Ta1 Os2\n1.0\n0.000000 3.263347 3.263347\n3.263347 0.000000 3.263347\n3.263347 3.263347 0.000000\nTm Ta Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Ta\n0.750000 0.750000 0.750000 Os\n0.250000 0.250000 0.250000 Os\n",
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],
"chemical_system": "Os-Ta-Tm",
"density": 17.448402224406593,
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"volume": 69.50559465730898,
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"formula_full": "Tm1 Ta1 Os2",
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"updated_at": "2021-11-28T01:36:55.697000Z",
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]
}