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{
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{
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{
"id": "mp-768667",
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"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n6.500106 0.000000 0.000000\n0.000000 9.416058 0.000000\n0.000000 4.588906 9.016113\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.244937 0.106394 0.559221 Li\n0.247324 0.088436 0.074878 Li\n0.458968 0.279930 0.726843 Li\n0.486572 0.269818 0.239778 Li\n0.012079 0.269568 0.243113 Li\n0.512079 0.730432 0.756887 Li\n0.986572 0.730182 0.760222 Li\n0.958968 0.720070 0.273157 Li\n0.747324 0.911564 0.925122 Li\n0.744937 0.893606 0.440779 Li\n0.756625 0.330528 0.929662 Fe\n0.752527 0.331818 0.446237 Fe\n0.252527 0.668182 0.553763 Fe\n0.256625 0.669472 0.070338 Fe\n0.253006 0.415955 0.936134 P\n0.252717 0.414601 0.425147 P\n0.752717 0.585399 0.574853 P\n0.753006 0.584045 0.063866 P\n0.738592 0.030461 0.633558 C\n0.757568 0.045711 0.133197 C\n0.257568 0.954289 0.866803 C\n0.238592 0.969539 0.366442 C\n0.754222 0.079913 0.992244 O\n0.752900 0.066592 0.493430 O\n0.277477 0.093327 0.762292 O\n0.718080 0.144327 0.670660 O\n0.246473 0.117072 0.263787 O\n0.742107 0.171228 0.158631 O\n0.062164 0.309688 0.953777 O\n0.436066 0.305865 0.941963 O\n0.067384 0.303650 0.437607 O\n0.439504 0.318775 0.411644 O\n0.724554 0.421250 0.713979 O\n0.278524 0.441738 0.563083 O\n0.755313 0.424093 0.204475 O\n0.262330 0.450764 0.074560 O\n0.762330 0.549236 0.925440 O\n0.255313 0.575907 0.795525 O\n0.778524 0.558262 0.436917 O\n0.224554 0.578750 0.286021 O\n0.567384 0.696350 0.562393 O\n0.939504 0.681225 0.588356 O\n0.936066 0.694135 0.058037 O\n0.562164 0.690312 0.046223 O\n0.242107 0.828772 0.841369 O\n0.746473 0.882928 0.736213 O\n0.218080 0.855673 0.329340 O\n0.777477 0.906673 0.237708 O\n0.252900 0.933408 0.506570 O\n0.254222 0.920087 0.007756 O\n",
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"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
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{
"id": "mp-1518822",
"created_at": "2022-09-04T14:44:13.285569Z",
"structure_string": "Ba4 Tb8 Sm4 O24\n1.0\n8.657291 0.000000 0.000000\n-0.000000 8.657291 0.000000\n0.000000 0.000000 8.806887\nBa Tb Sm O\n4 8 4 24\ndirect\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.755165 0.755165 0.750000 Tb\n0.244835 0.755165 0.750000 Tb\n0.755165 0.755165 0.250000 Tb\n0.244835 0.755165 0.250000 Tb\n0.755165 0.244835 0.750000 Tb\n0.244835 0.244835 0.750000 Tb\n0.755165 0.244835 0.250000 Tb\n0.244835 0.244835 0.250000 Tb\n0.000000 -0.000000 -0.000000 Sm\n0.500000 -0.000000 -0.000000 Sm\n0.000000 -0.000000 0.500000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.789304 0.831561 O\n0.500000 0.761887 0.711877 O\n0.000000 0.789304 0.168439 O\n0.500000 0.761887 0.288123 O\n0.000000 0.210696 0.831561 O\n0.500000 0.238113 0.711877 O\n0.000000 0.210696 0.168439 O\n0.500000 0.238113 0.288123 O\n0.789304 -0.000000 0.668439 O\n0.210696 -0.000000 0.668439 O\n0.789304 -0.000000 0.331561 O\n0.210696 -0.000000 0.331561 O\n0.761887 0.500000 0.788123 O\n0.238113 0.500000 0.788123 O\n0.761887 0.500000 0.211877 O\n0.238113 0.500000 0.211877 O\n0.700785 0.823367 -0.000000 O\n0.299215 0.823367 -0.000000 O\n0.823367 0.700785 0.500000 O\n0.176633 0.700785 0.500000 O\n0.700785 0.176633 -0.000000 O\n0.299215 0.176633 -0.000000 O\n0.823367 0.299215 0.500000 O\n0.176633 0.299215 0.500000 O\n",
"nsites": 40,
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"elements": [
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"chemical_system": "Ba-O-Sm-Tb",
"density": 7.059458980858115,
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"formula_full": "Ba4 Tb8 Sm4 O24",
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"spacegroup": 131
},
{
"id": "mp-731813",
"created_at": "2022-09-04T14:44:13.286892Z",
"structure_string": "Pb4 Br10 N2\n1.0\n-4.242090 4.242090 7.230437\n4.242090 -4.242090 7.230437\n4.242090 4.242090 -7.230437\nPb Br N\n4 10 2\ndirect\n0.171378 0.671378 0.842757 Pb\n0.828622 0.328622 0.157243 Pb\n0.671378 0.828622 0.500000 Pb\n0.328622 0.171378 0.500000 Pb\n0.772797 0.272797 0.781480 Br\n0.491317 0.991317 0.218520 Br\n0.272797 0.491317 0.500000 Br\n0.991317 0.772797 0.500000 Br\n0.227203 0.727203 0.218520 Br\n0.508683 0.008683 0.781480 Br\n0.727203 0.508683 0.500000 Br\n0.008683 0.227203 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.750000 0.750000 0.000000 N\n0.250000 0.250000 0.000000 N\n",
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"elements": [
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],
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"density": 5.283073920930925,
"density_atomic": 0.03074225272196282,
"volume": 520.4563291020411,
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"formula_full": "Pb4 Br10 N2",
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{
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"structure_string": "U4 Si4\n1.0\n3.606532 0.000000 0.000000\n0.000000 5.022614 0.000000\n0.000000 0.000000 8.623904\nU Si\n4 4\ndirect\n0.250000 0.365180 0.713534 U\n0.750000 0.634820 0.286466 U\n0.750000 0.865180 0.786466 U\n0.250000 0.134820 0.213534 U\n0.250000 0.841745 0.521099 Si\n0.750000 0.158255 0.478901 Si\n0.750000 0.341745 0.978901 Si\n0.250000 0.658255 0.021099 Si\n",
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{
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"structure_string": "Zr9 Ni11\n1.0\n-4.996565 4.996565 3.237585\n4.996565 -4.996565 3.237585\n4.996565 4.996565 -3.237585\nZr Ni\n9 11\ndirect\n0.000000 0.000000 0.000000 Zr\n0.247559 0.584821 0.832380 Zr\n0.415179 0.247559 0.662739 Zr\n0.584821 0.752441 0.337261 Zr\n0.752441 0.415179 0.167620 Zr\n0.311324 0.909401 0.220725 Zr\n0.090599 0.311324 0.401923 Zr\n0.909401 0.688676 0.598077 Zr\n0.688676 0.090599 0.779275 Zr\n0.500000 0.500000 0.000000 Ni\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.324559 0.981918 0.895130 Ni\n0.429429 0.324559 0.342641 Ni\n0.981918 0.086788 0.657359 Ni\n0.086788 0.429429 0.104870 Ni\n0.675441 0.018082 0.104870 Ni\n0.570571 0.675441 0.657359 Ni\n0.018082 0.913212 0.342641 Ni\n0.913212 0.570571 0.895130 Ni\n",
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{
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"structure_string": "Li8 Cr4 Si24 O60\n1.0\n5.006410 -8.671357 0.000000\n5.006410 8.671357 0.000000\n0.000000 0.000000 14.239530\nLi Cr Si O\n8 4 24 60\ndirect\n0.499811 0.000000 0.500000 Li\n0.000000 0.499811 0.500000 Li\n0.000000 0.499811 0.000000 Li\n0.499811 0.000000 0.000000 Li\n0.500189 0.500189 0.500000 Li\n0.500189 0.500189 0.000000 Li\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.001571 Cr\n0.666667 0.333333 0.501571 Cr\n0.666667 0.333333 0.998429 Cr\n0.333333 0.666667 0.498429 Cr\n0.127102 0.361091 0.638391 Si\n0.361091 0.127102 0.138391 Si\n0.361091 0.127102 0.361609 Si\n0.127102 0.361091 0.861609 Si\n0.234890 0.361667 0.360792 Si\n0.361667 0.234890 0.639208 Si\n0.361667 0.234890 0.860792 Si\n0.234890 0.361667 0.139208 Si\n0.126776 0.765110 0.360792 Si\n0.765110 0.126776 0.639208 Si\n0.765110 0.126776 0.860792 Si\n0.126776 0.765110 0.139208 Si\n0.872898 0.233989 0.361609 Si\n0.872898 0.233989 0.138391 Si\n0.233989 0.872898 0.638391 Si\n0.233989 0.872898 0.861609 Si\n0.638909 0.766011 0.638391 Si\n0.766011 0.638909 0.138391 Si\n0.766011 0.638909 0.361609 Si\n0.638909 0.766011 0.861609 Si\n0.873224 0.638333 0.639208 Si\n0.638333 0.873224 0.360792 Si\n0.873224 0.638333 0.860792 Si\n0.638333 0.873224 0.139208 Si\n0.051401 0.285056 0.383254 O\n0.285056 0.051401 0.616746 O\n0.285056 0.051401 0.883254 O\n0.051401 0.285056 0.116746 O\n0.283942 0.232268 0.385060 O\n0.232268 0.283942 0.614940 O\n0.283942 0.232268 0.114940 O\n0.232268 0.283942 0.885060 O\n0.418948 0.154252 0.250000 O\n0.154252 0.418948 0.750000 O\n0.265463 0.406399 0.250000 O\n0.406399 0.265463 0.750000 O\n0.513939 0.170328 0.422108 O\n0.513939 0.170328 0.077892 O\n0.170328 0.513939 0.577892 O\n0.170328 0.513939 0.922108 O\n0.657662 0.168863 0.575326 O\n0.168863 0.657662 0.424674 O\n0.657662 0.168863 0.924674 O\n0.168863 0.657662 0.075326 O\n0.767732 0.051674 0.114940 O\n0.767732 0.051674 0.385060 O\n0.051674 0.767732 0.614940 O\n0.051674 0.767732 0.885060 O\n0.511200 0.342338 0.575326 O\n0.342338 0.511200 0.424674 O\n0.511200 0.342338 0.924674 O\n0.342338 0.511200 0.075326 O\n0.140935 0.734537 0.250000 O\n0.734537 0.140935 0.750000 O\n0.845748 0.264696 0.250000 O\n0.264696 0.845748 0.750000 O\n0.656389 0.486061 0.422108 O\n0.656389 0.486061 0.077892 O\n0.486061 0.656389 0.577892 O\n0.486061 0.656389 0.922108 O\n0.948599 0.233655 0.616746 O\n0.233655 0.948599 0.383254 O\n0.948599 0.233655 0.883254 O\n0.233655 0.948599 0.116746 O\n0.829672 0.343611 0.422108 O\n0.343611 0.829672 0.577892 O\n0.829672 0.343611 0.077892 O\n0.343611 0.829672 0.922108 O\n0.488800 0.831137 0.424674 O\n0.831137 0.488800 0.575326 O\n0.831137 0.488800 0.924674 O\n0.488800 0.831137 0.075326 O\n0.735304 0.581052 0.250000 O\n0.581052 0.735304 0.750000 O\n0.593601 0.859065 0.250000 O\n0.859065 0.593601 0.750000 O\n0.714944 0.766345 0.116746 O\n0.766345 0.714944 0.616746 O\n0.714944 0.766345 0.383254 O\n0.766345 0.714944 0.883254 O\n0.948326 0.716058 0.114940 O\n0.948326 0.716058 0.385060 O\n0.716058 0.948326 0.614940 O\n0.716058 0.948326 0.885060 O\n",
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"elements": [
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"volume": 1236.3434443592832,
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"formula_full": "Li8 Cr4 Si24 O60",
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{
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{
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{
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}