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{
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{
"id": "mp-1211176",
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"structure_string": "Li12 As2 S10 I2\n1.0\n3.655197 6.320814 0.000000\n-3.655197 6.320814 0.000000\n0.000000 4.164830 12.033385\nLi As S I\n12 2 10 2\ndirect\n0.480059 0.526027 0.507481 Li\n0.526027 0.480059 0.007481 Li\n0.043161 0.536414 0.490244 Li\n0.536414 0.043161 0.990244 Li\n0.346362 0.658979 0.729721 Li\n0.658979 0.346362 0.229721 Li\n0.139994 0.308125 0.727354 Li\n0.308125 0.139994 0.227354 Li\n0.975736 0.028670 0.999641 Li\n0.028670 0.975736 0.499641 Li\n0.799429 0.856785 0.729540 Li\n0.856785 0.799429 0.229540 Li\n0.015760 0.514614 0.990102 As\n0.514614 0.015760 0.490102 As\n0.202621 0.695488 0.927220 S\n0.695488 0.202621 0.427220 S\n0.195113 0.212563 0.924483 S\n0.212563 0.195113 0.424483 S\n0.450860 0.960014 0.671332 S\n0.960014 0.450860 0.171332 S\n0.135403 0.642041 0.619267 S\n0.642041 0.135403 0.119267 S\n0.711261 0.701622 0.926937 S\n0.701622 0.711261 0.426937 S\n0.756065 0.266834 0.742679 I\n0.266834 0.756065 0.242679 I\n",
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},
{
"id": "mp-4088",
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"structure_string": "La1 Fe2 Si2\n1.0\n-2.029412 2.029412 4.966254\n2.029412 -2.029412 4.966254\n2.029412 2.029412 -4.966254\nLa Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.644380 0.644380 0.000000 Si\n0.355620 0.355620 0.000000 Si\n",
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"spacegroup": 139
},
{
"id": "mp-1188445",
"created_at": "2022-09-04T14:42:53.508600Z",
"structure_string": "Zr10 Si2 Pb6\n1.0\n4.461116 -7.726880 0.000000\n4.461116 7.726880 0.000000\n0.000000 0.000000 6.085574\nZr Si Pb\n10 2 6\ndirect\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.747142 0.747142 0.250000 Zr\n0.252858 0.000000 0.250000 Zr\n0.000000 0.252858 0.250000 Zr\n0.252858 0.252858 0.750000 Zr\n0.747142 0.000000 0.750000 Zr\n0.000000 0.747142 0.750000 Zr\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.394636 0.394636 0.250000 Pb\n0.605364 0.000000 0.250000 Pb\n0.000000 0.605364 0.250000 Pb\n0.605364 0.605364 0.750000 Pb\n0.394636 0.000000 0.750000 Pb\n0.000000 0.394636 0.750000 Pb\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Pb-Si-Zr",
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"formula_full": "Zr10 Si2 Pb6",
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},
{
"id": "mp-867958",
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"structure_string": "Ta1 In1 Ru2\n1.0\n0.000000 3.189970 3.189970\n3.189970 0.000000 3.189970\n3.189970 3.189970 0.000000\nTa In Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"formula_full": "Ta1 In1 Ru2",
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},
{
"id": "mp-1224215",
"created_at": "2022-09-04T14:42:53.518821Z",
"structure_string": "Hf1 Zr1 Sb2 Rh2\n1.0\n7.563808 -2.312545 0.000000\n7.563808 2.312545 0.000000\n6.856775 0.000000 3.942550\nHf Zr Sb Rh\n1 1 2 2\ndirect\n0.625867 0.625867 0.625867 Hf\n0.125425 0.125425 0.125425 Zr\n0.998046 0.998046 0.998046 Sb\n0.500673 0.500673 0.500673 Sb\n0.748480 0.748480 0.748480 Rh\n0.251510 0.251510 0.251510 Rh\n",
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],
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"formula_full": "Hf1 Zr1 Sb2 Rh2",
"formula_reduced": "HfZr(SbRh)2",
"formula_anonymous": "ABC2D2",
"energy": -42.69476479,
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"spacegroup": 160
},
{
"id": "mp-1184488",
"created_at": "2022-09-04T14:42:53.520365Z",
"structure_string": "In3 Bi1\n1.0\n4.926313 0.000000 0.000000\n0.000000 4.926313 0.000000\n0.000000 0.000000 4.926313\nIn Bi\n3 1\ndirect\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
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"elements": [
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],
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},
{
"id": "mp-1198333",
"created_at": "2022-09-04T14:42:53.525295Z",
"structure_string": "Na20 Cu8 H56 S16 O76\n1.0\n9.632912 0.000000 0.000000\n0.000000 13.923531 0.000000\n0.000000 4.514563 14.865305\nNa Cu H S O\n20 8 56 16 76\ndirect\n0.277963 0.255430 0.480372 Na\n0.777963 0.244570 0.519628 Na\n0.722037 0.744570 0.519628 Na\n0.222037 0.755430 0.480372 Na\n0.041449 0.174683 0.342950 Na\n0.541449 0.325317 0.657050 Na\n0.958551 0.825317 0.657050 Na\n0.458551 0.674683 0.342950 Na\n0.754139 0.083377 0.245688 Na\n0.254139 0.416623 0.754312 Na\n0.245861 0.916623 0.754312 Na\n0.745861 0.583377 0.245688 Na\n0.038310 0.428661 0.347265 Na\n0.538310 0.071339 0.652735 Na\n0.961690 0.571339 0.652735 Na\n0.461690 0.928661 0.347265 Na\n0.542154 0.117116 0.006805 Na\n0.042154 0.382884 0.993195 Na\n0.457846 0.882884 0.993195 Na\n0.957846 0.617116 0.006805 Na\n0.559246 0.306684 0.330232 Cu\n0.059246 0.193316 0.669768 Cu\n0.440754 0.693316 0.669768 Cu\n0.940754 0.806684 0.330232 Cu\n0.250694 0.009227 0.468688 Cu\n0.750694 0.490773 0.531312 Cu\n0.749306 0.990773 0.531312 Cu\n0.249306 0.509227 0.468688 Cu\n0.221591 0.020082 0.255543 H\n0.721591 0.479918 0.744457 H\n0.778409 0.979918 0.744457 H\n0.278409 0.520082 0.255543 H\n0.299976 0.119523 0.261099 H\n0.799977 0.380477 0.738901 H\n0.700024 0.880477 0.738901 H\n0.200024 0.619523 0.261099 H\n0.526968 0.946802 0.159530 H\n0.026968 0.553198 0.840470 H\n0.473032 0.053198 0.840470 H\n0.973032 0.446802 0.159530 H\n0.364532 0.954868 0.140878 H\n0.864532 0.545132 0.859122 H\n0.635468 0.045132 0.859122 H\n0.135468 0.454868 0.140878 H\n0.703151 0.296813 0.966300 H\n0.203151 0.203187 0.033700 H\n0.296849 0.703187 0.033700 H\n0.796849 0.796813 0.966300 H\n0.710261 0.263411 0.877477 H\n0.210261 0.236589 0.122523 H\n0.289739 0.736589 0.122523 H\n0.789739 0.763411 0.877477 H\n0.499505 0.203057 0.161128 H\n0.999505 0.296943 0.838872 H\n0.500495 0.796943 0.838872 H\n0.000495 0.703057 0.161128 H\n0.638784 0.240550 0.110954 H\n0.138784 0.259450 0.889046 H\n0.361216 0.759450 0.889046 H\n0.861216 0.740550 0.110954 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{
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"structure_string": "K1 Rb1 Mg6 O7\n1.0\n4.303524 0.000000 0.000000\n0.000000 4.303524 0.000000\n0.000000 0.000000 11.501414\nK Rb Mg O\n1 1 6 7\ndirect\n0.000000 0.000000 0.007009 K\n0.500000 0.500000 0.979685 Rb\n0.000000 0.000000 0.503000 Mg\n0.500000 0.500000 0.484231 Mg\n0.000000 0.500000 0.269098 Mg\n0.000000 0.500000 0.674932 Mg\n0.500000 0.000000 0.269098 Mg\n0.500000 0.000000 0.674932 Mg\n0.000000 0.000000 0.685653 O\n0.500000 0.500000 0.311169 O\n0.500000 0.500000 0.685937 O\n0.000000 0.500000 0.108250 O\n0.000000 0.500000 0.494379 O\n0.500000 0.000000 0.108250 O\n0.500000 0.000000 0.494379 O\n",
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