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{
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{
"id": "mp-9882",
"created_at": "2022-09-04T14:39:09.136903Z",
"structure_string": "Y4 Si10 Rh6\n1.0\n5.906624 5.564235 0.000000\n-5.906624 5.564235 0.000000\n0.000000 2.702009 5.029931\nY Si Rh\n4 10 6\ndirect\n0.867134 0.599179 0.760065 Y\n0.132866 0.400821 0.239935 Y\n0.400821 0.132866 0.739935 Y\n0.599179 0.867134 0.260065 Y\n0.775911 0.224089 0.750000 Si\n0.224089 0.775911 0.250000 Si\n0.512256 0.487744 0.750000 Si\n0.487744 0.512256 0.250000 Si\n0.210320 0.789680 0.750000 Si\n0.789680 0.210320 0.250000 Si\n0.266472 0.058002 0.338774 Si\n0.733528 0.941998 0.661226 Si\n0.941998 0.733528 0.161226 Si\n0.058002 0.266472 0.838774 Si\n0.539549 0.260293 0.126254 Rh\n0.739707 0.460451 0.373746 Rh\n0.460451 0.739707 0.873746 Rh\n0.260293 0.539549 0.626254 Rh\n0.997962 0.002038 0.250000 Rh\n0.002038 0.997962 0.750000 Rh\n",
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{
"id": "mp-1228596",
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"structure_string": "Al1 H12 C4 N1 F4\n1.0\n6.302127 0.000000 0.000000\n0.048777 6.341674 0.000000\n0.055312 0.001481 6.347304\nAl H C N F\n1 12 4 1 4\ndirect\n0.000104 0.010660 0.010602 Al\n0.532044 0.734518 0.734869 H\n0.734562 0.532587 0.733895 H\n0.734493 0.733985 0.532602 H\n0.466918 0.265353 0.733930 H\n0.263706 0.466695 0.735279 H\n0.265634 0.265900 0.533701 H\n0.467028 0.734272 0.265088 H\n0.265947 0.533553 0.266466 H\n0.264123 0.735748 0.466692 H\n0.534024 0.265636 0.266292 H\n0.735583 0.465834 0.264291 H\n0.735989 0.264801 0.465672 H\n0.635995 0.636332 0.636503 C\n0.362941 0.363785 0.636982 C\n0.363283 0.637240 0.363926 C\n0.637619 0.363154 0.363197 C\n0.500029 0.500169 0.500121 N\n0.173099 0.863672 0.863382 F\n0.867423 0.184797 0.854417 F\n0.142648 0.141291 0.195631 F\n0.816807 0.854118 0.130561 F\n",
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"formula_full": "Al1 H12 C4 N1 F4",
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{
"id": "mp-1197862",
"created_at": "2022-09-04T14:39:09.257141Z",
"structure_string": "Ca8 Y8 Si16 C4 O64\n1.0\n6.803721 0.000000 0.000000\n0.000000 13.151305 0.000000\n0.000000 0.000000 14.474730\nCa Y Si C O\n8 8 16 4 64\ndirect\n0.193739 0.073654 0.050204 Ca\n0.306261 0.426346 0.550204 Ca\n0.806261 0.573654 0.949796 Ca\n0.693739 0.926346 0.449796 Ca\n0.806261 0.926346 0.949796 Ca\n0.693739 0.573654 0.449796 Ca\n0.193739 0.426346 0.050204 Ca\n0.306261 0.073654 0.550204 Ca\n0.386901 0.060277 0.279886 Y\n0.113099 0.439723 0.779886 Y\n0.613099 0.560277 0.720114 Y\n0.886901 0.939723 0.220114 Y\n0.613099 0.939723 0.720114 Y\n0.886901 0.560277 0.220114 Y\n0.386901 0.439723 0.279886 Y\n0.113099 0.060277 0.779886 Y\n0.887935 0.130438 0.352649 Si\n0.612065 0.369562 0.852649 Si\n0.112065 0.630438 0.647351 Si\n0.387935 0.869562 0.147351 Si\n0.112065 0.869562 0.647351 Si\n0.387935 0.630438 0.147351 Si\n0.887935 0.369562 0.352649 Si\n0.612065 0.130438 0.852649 Si\n0.662918 0.131757 0.068385 Si\n0.837082 0.368243 0.568385 Si\n0.337082 0.631757 0.931615 Si\n0.162918 0.868243 0.431615 Si\n0.337082 0.868243 0.931615 Si\n0.162918 0.631757 0.431615 Si\n0.662918 0.368243 0.068385 Si\n0.837082 0.131757 0.568385 Si\n0.387725 0.250000 0.379153 C\n0.112275 0.250000 0.879153 C\n0.612275 0.750000 0.620847 C\n0.887725 0.750000 0.120847 C\n0.938762 0.111973 0.463910 O\n0.561238 0.388027 0.963910 O\n0.061238 0.611973 0.536090 O\n0.438762 0.888027 0.036090 O\n0.061238 0.888027 0.536090 O\n0.438762 0.611973 0.036090 O\n0.938762 0.388027 0.463910 O\n0.561238 0.111973 0.963910 O\n0.705207 0.053840 0.328112 O\n0.794793 0.446160 0.828112 O\n0.294793 0.553840 0.671888 O\n0.205207 0.946160 0.171888 O\n0.294793 0.946160 0.671888 O\n0.205207 0.553840 0.171888 O\n0.705207 0.446160 0.328112 O\n0.794793 0.053840 0.828112 O\n0.061834 0.091727 0.285186 O\n0.438166 0.408273 0.785186 O\n0.938166 0.591727 0.714814 O\n0.561834 0.908273 0.214814 O\n0.938166 0.908273 0.714814 O\n0.561834 0.591727 0.214814 O\n0.061834 0.408273 0.285186 O\n0.438166 0.091727 0.785186 O\n0.830635 0.250000 0.338378 O\n0.669365 0.250000 0.838378 O\n0.169365 0.750000 0.661622 O\n0.330635 0.750000 0.161622 O\n0.843943 0.051156 0.081821 O\n0.656057 0.448844 0.581821 O\n0.156057 0.551156 0.918179 O\n0.343943 0.948844 0.418179 O\n0.156057 0.948844 0.918179 O\n0.343943 0.551156 0.418179 O\n0.843943 0.448844 0.081821 O\n0.656057 0.051156 0.581821 O\n0.476751 0.112202 0.136371 O\n0.023249 0.387798 0.636371 O\n0.523249 0.612202 0.863629 O\n0.976751 0.887798 0.363629 O\n0.523249 0.887798 0.863629 O\n0.976751 0.612202 0.363629 O\n0.476751 0.387798 0.136371 O\n0.023249 0.112202 0.636371 O\n0.743435 0.250000 0.072988 O\n0.756565 0.250000 0.572988 O\n0.256565 0.750000 0.927012 O\n0.243435 0.750000 0.427012 O\n0.381385 0.163578 0.421712 O\n0.118615 0.336422 0.921712 O\n0.618615 0.663578 0.578288 O\n0.881385 0.836422 0.078288 O\n0.618615 0.836422 0.578288 O\n0.881385 0.663578 0.078288 O\n0.381385 0.336422 0.421712 O\n0.118615 0.163578 0.921712 O\n0.399525 0.250000 0.290155 O\n0.100475 0.250000 0.790155 O\n0.600475 0.750000 0.709845 O\n0.899525 0.750000 0.209845 O\n0.154955 0.250000 0.103129 O\n0.345045 0.250000 0.603129 O\n0.845045 0.750000 0.896871 O\n0.654955 0.750000 0.396871 O\n",
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"elements": [
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"volume": 1295.1671408267734,
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"formula_full": "Ca8 Y8 Si16 C4 O64",
"formula_reduced": "Ca2Y2Si4CO16",
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"energy": -821.85253911,
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"spacegroup": 62
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{
"id": "mp-1110733",
"created_at": "2022-09-04T14:39:09.271518Z",
"structure_string": "Rb3 Ce1 Cl6\n1.0\n0.000000 5.867071 5.867071\n5.867071 0.000000 5.867071\n5.867071 5.867071 0.000000\nRb Ce Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ce\n0.766037 0.233963 0.233963 Cl\n0.233963 0.233963 0.766037 Cl\n0.233963 0.766037 0.766037 Cl\n0.233963 0.766037 0.233963 Cl\n0.766037 0.233963 0.766037 Cl\n0.766037 0.766037 0.233963 Cl\n",
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],
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"density_atomic": 0.024757453545962035,
"volume": 403.918762542968,
"volume_molar": 24.32455643638769,
"formula_full": "Rb3 Ce1 Cl6",
"formula_reduced": "Rb3CeCl6",
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{
"id": "mp-1411223",
"created_at": "2022-09-04T14:39:09.271443Z",
"structure_string": "Pt2 N4 Cl4\n1.0\n6.014034 0.000000 0.000000\n-0.800479 6.146351 0.000000\n-1.611604 -3.252398 6.361265\nPt N Cl\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.730434 0.772244 0.484824 N\n0.269566 0.227756 0.515176 N\n0.995965 0.987518 0.756068 N\n0.004035 0.012482 0.243932 N\n0.319669 0.263484 0.968934 Cl\n0.680331 0.736516 0.031066 Cl\n0.302665 0.437558 0.302413 Cl\n0.697335 0.562442 0.697587 Cl\n",
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{
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{
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{
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"structure_string": "Ca4 Ta2 Nb4 O16\n1.0\n5.395887 0.000000 0.000000\n-0.228624 6.444777 0.000000\n-0.570562 -2.573219 9.613489\nCa Ta Nb O\n4 2 4 16\ndirect\n0.765336 0.451476 0.585566 Ca\n0.745921 0.869213 0.436998 Ca\n0.234664 0.548524 0.414434 Ca\n0.254079 0.130787 0.563002 Ca\n0.757132 0.647227 0.002573 Ta\n0.242868 0.352773 0.997427 Ta\n0.723871 0.241125 0.237709 Nb\n0.713282 0.998220 0.778527 Nb\n0.276129 0.758875 0.762291 Nb\n0.286718 0.001780 0.221473 Nb\n0.088730 0.225364 0.135405 O\n0.385202 0.097262 0.887687 O\n0.911270 0.774636 0.864595 O\n0.614798 0.902738 0.112313 O\n0.586424 0.446970 0.109868 O\n0.915585 0.328792 0.898147 O\n0.413576 0.553030 0.890132 O\n0.084415 0.671208 0.101853 O\n0.457358 0.262214 0.375902 O\n0.042634 0.895738 0.648190 O\n0.344869 0.855393 0.365114 O\n0.172347 0.474120 0.626530 O\n0.655131 0.144607 0.634886 O\n0.827653 0.525880 0.373470 O\n0.957366 0.104262 0.351810 O\n0.542642 0.737786 0.624098 O\n",
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{
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},
{
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{
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{
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"structure_string": "Cr2 Fe3 Sb1 P6 O24\n1.0\n7.405792 -4.333160 0.000000\n7.405792 4.333160 0.000000\n4.870443 0.000000 7.064051\nCr Fe Sb P O\n2 3 1 6 24\ndirect\n0.995822 0.995822 0.995822 Cr\n0.501762 0.501762 0.501762 Cr\n0.853579 0.853579 0.853579 Fe\n0.643724 0.643724 0.643724 Fe\n0.355500 0.355500 0.355500 Fe\n0.143876 0.143876 0.143876 Sb\n0.253508 0.546745 0.950888 P\n0.745636 0.459970 0.049242 P\n0.459970 0.049242 0.745636 P\n0.049242 0.745636 0.459970 P\n0.950888 0.253508 0.546745 P\n0.546745 0.950888 0.253508 P\n0.899533 0.685104 0.485368 O\n0.685104 0.485368 0.899533 O\n0.940662 0.089749 0.739191 O\n0.485368 0.899533 0.685104 O\n0.990375 0.182794 0.388964 O\n0.753229 0.407019 0.556007 O\n0.739191 0.940662 0.089749 O\n0.556007 0.753229 0.407019 O\n0.818783 0.609910 0.008695 O\n0.407019 0.556007 0.753229 O\n0.911429 0.254347 0.068622 O\n0.609910 0.008695 0.818783 O\n0.388964 0.990375 0.182794 O\n0.089749 0.739191 0.940662 O\n0.592975 0.438064 0.252830 O\n0.182794 0.388964 0.990375 O\n0.438064 0.252830 0.592975 O\n0.254347 0.068622 0.911429 O\n0.252830 0.592975 0.438064 O\n0.008695 0.818783 0.609910 O\n0.497034 0.109064 0.319995 O\n0.068622 0.911429 0.254347 O\n0.319995 0.497034 0.109064 O\n0.109064 0.319995 0.497034 O\n",
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}
]
}