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{
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{
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{
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"structure_string": "Sm2 In3 Sn3\n1.0\n4.711556 0.000000 0.000000\n0.000000 4.740131 0.000000\n0.000000 0.000000 9.420564\nSm In Sn\n2 3 3\ndirect\n0.000000 0.000000 0.245555 Sm\n0.000000 0.000000 0.754445 Sm\n0.500000 0.500000 0.251959 In\n0.500000 0.500000 0.748041 In\n0.000000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n",
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{
"id": "mp-1016342",
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"structure_string": "Sr2 Mg12 Sb2\n1.0\n5.190190 0.000000 0.000000\n0.000000 6.954601 0.000000\n0.000000 0.000000 11.657676\nSr Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.328415 Sr\n0.000000 0.000000 0.828415 Sr\n0.000000 0.246813 0.078332 Mg\n0.000000 0.753187 0.078332 Mg\n0.000000 0.500000 0.839394 Mg\n0.500000 0.276671 0.925771 Mg\n0.500000 0.723329 0.925771 Mg\n0.500000 0.500000 0.668193 Mg\n0.000000 0.746813 0.578332 Mg\n0.000000 0.253187 0.578332 Mg\n0.000000 0.000000 0.339394 Mg\n0.500000 0.776671 0.425771 Mg\n0.500000 0.223329 0.425771 Mg\n0.500000 0.000000 0.168193 Mg\n0.500000 0.500000 0.155793 Sb\n0.500000 0.000000 0.655793 Sb\n",
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"formula_full": "Sr2 Mg12 Sb2",
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},
{
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},
{
"id": "mp-1221118",
"created_at": "2022-09-04T14:48:12.134784Z",
"structure_string": "Nd30 Si14 Ni4\n1.0\n0.000000 5.542148 20.897150\n5.450215 0.000000 20.897150\n5.450215 5.542148 0.000000\nNd Si Ni\n30 14 4\ndirect\n0.832243 0.167757 0.334184 Nd\n0.486951 0.845873 0.673842 Nd\n0.154127 0.513049 0.006667 Nd\n0.673842 0.993333 0.486951 Nd\n0.334184 0.665816 0.832243 Nd\n0.006667 0.326158 0.154127 Nd\n0.045031 0.720574 0.279426 Nd\n0.707710 0.390726 0.609274 Nd\n0.376191 0.055527 0.944473 Nd\n0.390776 0.374864 0.625136 Nd\n0.057026 0.040377 0.959623 Nd\n0.726700 0.703968 0.296032 Nd\n0.543412 0.222460 0.121636 Nd\n0.212239 0.880394 0.453271 Nd\n0.874663 0.555931 0.790166 Nd\n0.887508 0.878364 0.777540 Nd\n0.545904 0.546729 0.119606 Nd\n0.220760 0.209834 0.444069 Nd\n0.959623 0.942974 0.057026 Nd\n0.625136 0.609224 0.390776 Nd\n0.296032 0.273300 0.726700 Nd\n0.609274 0.292290 0.707710 Nd\n0.279426 0.954969 0.045031 Nd\n0.944473 0.623809 0.376191 Nd\n0.453271 0.454096 0.212239 Nd\n0.121636 0.112492 0.543412 Nd\n0.790166 0.779240 0.874663 Nd\n0.119606 0.787761 0.545904 Nd\n0.777540 0.456588 0.887508 Nd\n0.444069 0.125337 0.220760 Nd\n0.250984 0.583075 0.917819 Si\n0.917819 0.248122 0.250984 Si\n0.585204 0.914796 0.585204 Si\n0.751878 0.082181 0.416925 Si\n0.416925 0.749016 0.751878 Si\n0.085204 0.414796 0.085204 Si\n0.883947 0.448922 0.551078 Si\n0.551078 0.116053 0.883947 Si\n0.947430 0.052570 0.718435 Si\n0.617782 0.715973 0.054289 Si\n0.284027 0.382218 0.388044 Si\n0.718435 0.281565 0.947430 Si\n0.388044 0.945711 0.284027 Si\n0.054289 0.611956 0.617782 Si\n0.775226 0.891217 0.108783 Ni\n0.453955 0.546045 0.453955 Ni\n0.108783 0.224774 0.775226 Ni\n0.212811 0.787189 0.212811 Ni\n",
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"formula_full": "Nd30 Si14 Ni4",
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{
"id": "mp-639150",
"created_at": "2022-09-04T14:43:19.065355Z",
"structure_string": "Ba2 In8 Ir2\n1.0\n4.472143 0.000000 0.000000\n0.000000 8.069666 0.000000\n0.000000 0.000000 8.745497\nBa In Ir\n2 8 2\ndirect\n0.000000 0.607767 0.250000 Ba\n0.000000 0.392233 0.750000 Ba\n0.500000 0.944909 0.250000 In\n0.500000 0.055091 0.750000 In\n0.500000 0.700407 0.568337 In\n0.500000 0.299593 0.431663 In\n0.000000 0.000000 0.000000 In\n0.500000 0.700407 0.931663 In\n0.500000 0.299593 0.068337 In\n0.000000 0.000000 0.500000 In\n0.000000 0.815858 0.750000 Ir\n0.000000 0.184142 0.250000 Ir\n",
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{
"id": "mp-1206914",
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"structure_string": "Zn1 Te2\n1.0\n-2.093124 -3.625398 0.000000\n-2.093124 3.625398 0.000000\n0.000000 0.000000 -5.199143\nZn Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.666667 0.333333 0.716003 Te\n0.333333 0.666667 0.283997 Te\n",
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{
"id": "mp-581586",
"created_at": "2022-09-04T14:44:39.412677Z",
"structure_string": "Tl8 Sb21 As19 Pb4 S68\n1.0\n8.599675 0.000000 0.000000\n0.195694 17.042050 0.000000\n2.075445 1.902093 21.536697\nTl Sb As Pb S\n8 21 19 4 68\ndirect\n0.408347 0.729198 0.323147 Tl\n0.556038 0.274643 0.688144 Tl\n0.066307 0.776635 0.688202 Tl\n0.076901 0.281707 0.687868 Tl\n0.428887 0.235759 0.315548 Tl\n0.904592 0.229929 0.317989 Tl\n0.915376 0.736287 0.317529 Tl\n0.573604 0.785296 0.683303 Tl\n0.939083 0.163495 0.056888 Sb\n0.828505 0.004903 0.610637 Sb\n0.869591 0.342685 0.485424 Sb\n0.479515 0.842031 0.934019 Sb\n0.215682 0.833803 0.119863 Sb\n0.111754 0.170851 0.521062 Sb\n0.153010 0.509949 0.395045 Sb\n0.763103 0.679914 0.887106 Sb\n0.412164 0.492211 0.240701 Sb\n0.724277 0.491384 0.981339 Sb\n0.940412 0.663085 0.058440 Sb\n0.331544 0.500444 0.614043 Sb\n0.043831 0.527444 0.766567 Sb\n0.576827 0.022961 0.765171 Sb\n0.762709 0.183219 0.884561 Sb\n0.247677 0.676509 0.873123 Sb\n0.217076 0.336074 0.125030 Sb\n0.957263 0.979446 0.234545 Sb\n0.648805 0.014542 0.389133 Sb\n0.612840 0.670211 0.520664 Sb\n0.370057 0.844764 0.484515 Sb\n0.632816 0.157762 0.493701 As\n0.329345 0.999325 0.631492 As\n0.732826 0.997102 0.961217 As\n0.820811 0.496900 0.631831 As\n0.718257 0.327610 0.133058 As\n0.472648 0.346302 0.933577 As\n0.740249 0.828375 0.137153 As\n0.060704 0.850642 0.937268 As\n0.515011 0.166201 0.069055 As\n0.651824 0.514340 0.374145 As\n0.064486 0.349072 0.943286 As\n0.521406 0.673726 0.077039 As\n0.258722 0.017408 0.037562 As\n0.258709 0.523196 0.046199 As\n0.850139 0.856606 0.510487 As\n0.261445 0.186896 0.872415 As\n0.349638 0.355346 0.510712 As\n0.132636 0.658306 0.495076 As\n0.161143 0.014806 0.370877 As\n0.454665 0.003071 0.224846 Pb\n0.927409 0.493039 0.229116 Pb\n0.054437 0.021061 0.777710 Pb\n0.547460 0.513265 0.778050 Pb\n0.548986 0.089929 0.935627 S\n0.691565 0.372387 0.228292 S\n0.105765 0.279410 0.432470 S\n0.671966 0.596316 0.286938 S\n0.696988 0.579215 0.104254 S\n0.875049 0.234094 0.573869 S\n0.917083 0.239846 0.154869 S\n0.068197 0.280020 0.853610 S\n0.435130 0.427134 0.072215 S\n0.372993 0.934343 0.355588 S\n0.050279 0.781666 0.847627 S\n0.828818 0.735875 0.568200 S\n0.032904 0.906669 0.567982 S\n0.776753 0.130258 0.769200 S\n0.691807 0.076805 0.100068 S\n0.482288 0.762802 0.839126 S\n0.444094 0.108379 0.438556 S\n0.947755 0.072386 0.923713 S\n0.153416 0.778936 0.437217 S\n0.283988 0.098428 0.118922 S\n0.280486 0.433250 0.907813 S\n0.712956 0.922143 0.877192 S\n0.517820 0.749703 0.163805 S\n0.606020 0.781095 0.432057 S\n0.325511 0.235916 0.570394 S\n0.501079 0.243649 0.155651 S\n0.948693 0.607594 0.438327 S\n0.537632 0.592622 0.945001 S\n0.197912 0.757918 0.990686 S\n0.790295 0.931770 0.716841 S\n0.724346 0.876470 0.236408 S\n0.655158 0.278358 0.435644 S\n0.773254 0.762669 0.012582 S\n0.799480 0.629102 0.781353 S\n0.954336 0.934703 0.347428 S\n0.291887 0.427729 0.717670 S\n0.305632 0.916400 0.717711 S\n0.536148 0.405471 0.566627 S\n0.841562 0.094967 0.444768 S\n0.639854 0.920131 0.558873 S\n0.040937 0.944793 0.077683 S\n0.271518 0.934747 0.901354 S\n0.450418 0.432379 0.349679 S\n0.025531 0.577396 0.656174 S\n0.342637 0.595181 0.446019 S\n0.611278 0.578727 0.648070 S\n0.281754 0.144909 0.776815 S\n0.775126 0.255930 0.999752 S\n0.478998 0.269986 0.848376 S\n0.192066 0.582371 0.288584 S\n0.439426 0.925072 0.063935 S\n0.189469 0.880046 0.226882 S\n0.194580 0.262171 0.003225 S\n0.531417 0.081344 0.656054 S\n0.288502 0.603321 0.126767 S\n0.111777 0.077797 0.650548 S\n0.206738 0.383497 0.237278 S\n0.950928 0.575802 0.934501 S\n0.685820 0.087255 0.285681 S\n0.376779 0.733895 0.573059 S\n0.933850 0.738744 0.159152 S\n0.040183 0.451560 0.086224 S\n0.690671 0.414289 0.885135 S\n0.258266 0.633968 0.763022 S\n0.870016 0.436214 0.355727 S\n0.796169 0.419283 0.722064 S\n0.184480 0.091150 0.279913 S\n0.140716 0.420380 0.557573 S\n",
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"formula_full": "Tl8 Sb21 As19 Pb4 S68",
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"energy": -554.1640493299999,
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},
{
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"structure_string": "Sr4 I1 Br1 N2\n1.0\n-1.998129 -3.460861 0.000000\n3.996258 0.000000 0.000000\n1.998129 -1.153620 15.214532\nSr I Br N\n4 1 1 2\ndirect\n0.615395 0.230789 0.153816 Sr\n0.109676 0.219352 0.670972 Sr\n0.890324 0.780648 0.329028 Sr\n0.384605 0.769211 0.846184 Sr\n0.500000 0.000000 0.500000 I\n0.000000 0.000000 0.000000 Br\n0.252936 0.505872 0.241192 N\n0.747064 0.494128 0.758808 N\n",
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"formula_full": "Sr4 I1 Br1 N2",
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{
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{
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"structure_string": "Re24 Se32 O24\n1.0\n12.814484 0.000000 0.000000\n0.000000 12.814484 0.000000\n0.000000 0.000000 12.814484\nRe Se O\n24 32 24\ndirect\n0.453228 0.061009 0.310768 Re\n0.546772 0.561009 0.189232 Re\n0.046772 0.938991 0.810768 Re\n0.953228 0.438991 0.689232 Re\n0.310768 0.453228 0.061009 Re\n0.189232 0.546772 0.561009 Re\n0.810768 0.046772 0.938991 Re\n0.689232 0.953228 0.438991 Re\n0.061009 0.310768 0.453228 Re\n0.561009 0.189232 0.546772 Re\n0.938991 0.810768 0.046772 Re\n0.438991 0.689232 0.953228 Re\n0.546772 0.938991 0.689232 Re\n0.453228 0.438991 0.810768 Re\n0.953228 0.061009 0.189232 Re\n0.046772 0.561009 0.310768 Re\n0.689232 0.546772 0.938991 Re\n0.810768 0.453228 0.438991 Re\n0.189232 0.953228 0.061009 Re\n0.310768 0.046772 0.561009 Re\n0.938991 0.689232 0.546772 Re\n0.438991 0.810768 0.453228 Re\n0.061009 0.189232 0.953228 Re\n0.561009 0.310768 0.046772 Re\n0.311922 0.947463 0.389617 Se\n0.688078 0.447463 0.110383 Se\n0.188078 0.052537 0.889617 Se\n0.811922 0.552537 0.610383 Se\n0.389617 0.311922 0.947463 Se\n0.110383 0.688078 0.447463 Se\n0.889617 0.188078 0.052537 Se\n0.610383 0.811922 0.552537 Se\n0.947463 0.389617 0.311922 Se\n0.447463 0.110383 0.688078 Se\n0.052537 0.889617 0.188078 Se\n0.552537 0.610383 0.811922 Se\n0.688078 0.052537 0.610383 Se\n0.311922 0.552537 0.889617 Se\n0.811922 0.947463 0.110383 Se\n0.188078 0.447463 0.389617 Se\n0.610383 0.688078 0.052537 Se\n0.889617 0.311922 0.552537 Se\n0.110383 0.811922 0.947463 Se\n0.389617 0.188078 0.447463 Se\n0.052537 0.610383 0.688078 Se\n0.552537 0.889617 0.311922 Se\n0.947463 0.110383 0.811922 Se\n0.447463 0.389617 0.188078 Se\n0.629366 0.129366 0.370634 Se\n0.370634 0.629366 0.129366 Se\n0.870634 0.870634 0.870634 Se\n0.129366 0.370634 0.629366 Se\n0.370634 0.870634 0.629366 Se\n0.629366 0.370634 0.870634 Se\n0.129366 0.129366 0.129366 Se\n0.870634 0.629366 0.370634 Se\n0.418872 0.101936 0.189345 O\n0.581128 0.601936 0.310655 O\n0.081128 0.898064 0.689345 O\n0.918872 0.398064 0.810655 O\n0.189345 0.418872 0.101936 O\n0.310655 0.581128 0.601936 O\n0.689345 0.081128 0.898064 O\n0.810655 0.918872 0.398064 O\n0.101936 0.189345 0.418872 O\n0.601936 0.310655 0.581128 O\n0.898064 0.689345 0.081128 O\n0.398064 0.810655 0.918872 O\n0.581128 0.898064 0.810655 O\n0.418872 0.398064 0.689345 O\n0.918872 0.101936 0.310655 O\n0.081128 0.601936 0.189345 O\n0.810655 0.581128 0.898064 O\n0.689345 0.418872 0.398064 O\n0.310655 0.918872 0.101936 O\n0.189345 0.081128 0.601936 O\n0.898064 0.810655 0.581128 O\n0.398064 0.689345 0.418872 O\n0.101936 0.310655 0.918872 O\n0.601936 0.189345 0.081128 O\n",
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"formula_full": "Re24 Se32 O24",
"formula_reduced": "Re3Se4O3",
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}
]
}