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{
"id": "mp-975646",
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"structure_string": "Pr2 Zn2 Sb2 O2\n1.0\n4.209503 0.000000 0.000000\n0.000000 4.209503 0.000000\n0.000000 0.000000 9.669005\nPr Zn Sb O\n2 2 2 2\ndirect\n0.500000 0.000000 0.117739 Pr\n0.000000 0.500000 0.882261 Pr\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.681348 Sb\n0.000000 0.500000 0.318652 Sb\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"spacegroup": 31
},
{
"id": "mp-1044499",
"created_at": "2022-09-04T14:45:05.833501Z",
"structure_string": "Pr2 Zn2 Sn4 O12\n1.0\n5.579539 0.000000 0.000000\n0.000000 6.139884 0.000000\n0.000000 0.000000 8.172872\nPr Zn Sn O\n2 2 4 12\ndirect\n0.028932 0.671209 0.000000 Pr\n0.528932 0.328791 0.500000 Pr\n0.523356 0.370687 0.000000 Zn\n0.023356 0.629313 0.500000 Zn\n0.007803 0.217002 0.755635 Sn\n0.007803 0.217002 0.244365 Sn\n0.507803 0.782998 0.255635 Sn\n0.507803 0.782998 0.744365 Sn\n0.105668 0.264327 0.500000 O\n0.176130 0.925075 0.806394 O\n0.176130 0.925075 0.193606 O\n0.304195 0.443876 0.188144 O\n0.304195 0.443876 0.811856 O\n0.365882 0.713582 0.500000 O\n0.605668 0.735673 0.000000 O\n0.676130 0.074925 0.693606 O\n0.676130 0.074925 0.306394 O\n0.804195 0.556124 0.688144 O\n0.804195 0.556124 0.311856 O\n0.865882 0.286418 0.000000 O\n",
"nsites": 20,
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"elements": [
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"volume": 279.98397882575347,
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"formula_full": "Pr2 Zn2 Sn4 O12",
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"energy": -133.35976993,
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"updated_at": "2021-11-28T01:36:52.627000Z",
"spacegroup": 31
},
{
"id": "mp-1044784",
"created_at": "2022-09-04T14:48:22.454012Z",
"structure_string": "Pr2 Zn2 W4 O12\n1.0\n5.914156 0.000000 0.000000\n0.000000 5.542871 0.000000\n0.000000 5.541103 8.129496\nPr Zn W O\n2 2 4 12\ndirect\n0.196150 0.728116 0.249683 Pr\n0.803850 0.728116 0.749683 Pr\n0.839557 0.224989 0.255969 Zn\n0.160443 0.224989 0.755969 Zn\n0.729543 0.999019 0.001847 W\n0.742113 0.503253 0.498605 W\n0.270457 0.999019 0.501847 W\n0.257887 0.503253 0.998605 W\n0.738784 0.136073 0.754751 O\n0.436863 0.777384 0.048817 O\n0.440576 0.371147 0.440697 O\n0.956190 0.239282 0.442509 O\n0.937374 0.628105 0.068896 O\n0.210592 0.886526 0.744171 O\n0.261216 0.136073 0.254751 O\n0.559424 0.371147 0.940697 O\n0.563137 0.777384 0.548817 O\n0.043810 0.239282 0.942509 O\n0.062626 0.628105 0.568896 O\n0.789408 0.886526 0.244171 O\n",
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"updated_at": "2021-11-28T01:39:27.559000Z",
"spacegroup": 7
},
{
"id": "mp-1219791",
"created_at": "2022-09-04T14:44:28.414428Z",
"structure_string": "Pr4 Zr4 N4 O8\n1.0\n5.968348 0.000000 0.000000\n0.000000 5.796230 0.000000\n0.000000 5.704350 8.232010\nPr Zr N O\n4 4 4 8\ndirect\n0.451173 0.777250 0.742475 Pr\n0.951173 0.222750 0.757525 Pr\n0.548827 0.222750 0.257525 Pr\n0.048827 0.777250 0.242475 Pr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.000000 Zr\n0.205579 0.851661 0.943356 N\n0.705579 0.148339 0.556644 N\n0.794421 0.148339 0.056644 N\n0.294421 0.851661 0.443356 N\n0.038661 0.638225 0.750039 O\n0.538661 0.361775 0.749961 O\n0.961339 0.361775 0.249961 O\n0.461339 0.638225 0.250039 O\n0.791764 0.771463 0.436546 O\n0.291764 0.228537 0.063454 O\n0.208236 0.228537 0.563454 O\n0.708236 0.771463 0.936546 O\n",
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"formula_full": "Pr4 Zr4 N4 O8",
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"updated_at": "2021-11-28T01:36:42.021000Z",
"spacegroup": 14
},
{
"id": "mp-1196188",
"created_at": "2022-09-04T14:46:13.733190Z",
"structure_string": "Pr5 Zr3 Ni16 As12\n1.0\n6.414571 -11.110362 0.000000\n6.414571 11.110362 0.000000\n0.000000 0.000000 4.011989\nPr Zr Ni As\n5 3 16 12\ndirect\n0.812601 0.000000 0.500000 Pr\n0.000000 0.812601 0.500000 Pr\n0.187399 0.187399 0.500000 Pr\n0.333333 0.666667 0.000000 Pr\n0.666667 0.333333 0.000000 Pr\n0.430983 0.000000 0.000000 Zr\n0.000000 0.430983 0.000000 Zr\n0.569017 0.569017 0.000000 Zr\n0.275794 0.000000 0.500000 Ni\n0.000000 0.275794 0.500000 Ni\n0.724206 0.724206 0.500000 Ni\n0.620489 0.806734 0.000000 Ni\n0.193266 0.813756 0.000000 Ni\n0.186244 0.379511 0.000000 Ni\n0.379511 0.186244 0.000000 Ni\n0.806734 0.620489 0.000000 Ni\n0.813756 0.193266 0.000000 Ni\n0.514892 0.881412 0.500000 Ni\n0.118588 0.633480 0.500000 Ni\n0.366520 0.485108 0.500000 Ni\n0.485108 0.366520 0.500000 Ni\n0.881412 0.514892 0.500000 Ni\n0.633480 0.118588 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.180830 0.000000 0.000000 As\n0.000000 0.180830 0.000000 As\n0.819170 0.819170 0.000000 As\n0.525875 0.697015 0.500000 As\n0.302985 0.828860 0.500000 As\n0.171140 0.474125 0.500000 As\n0.474125 0.171140 0.500000 As\n0.697015 0.525875 0.500000 As\n0.828860 0.302985 0.500000 As\n0.636847 0.000000 0.000000 As\n0.000000 0.636847 0.000000 As\n0.363153 0.363153 0.000000 As\n",
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},
{
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"structure_string": "Pr2 Zr12 P18 O72\n1.0\n4.458963 -7.723150 0.000000\n4.458963 7.723150 0.000000\n0.000000 0.000000 23.388252\nPr Zr P O\n2 12 18 72\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.524880 Zr\n0.666667 0.333333 0.475120 Zr\n0.666667 0.333333 0.975120 Zr\n0.333333 0.666667 0.024880 Zr\n0.000000 0.000000 0.650693 Zr\n0.000000 0.000000 0.349307 Zr\n0.000000 0.000000 0.849307 Zr\n0.000000 0.000000 0.150693 Zr\n0.333333 0.666667 0.813054 Zr\n0.666667 0.333333 0.186946 Zr\n0.666667 0.333333 0.686946 Zr\n0.333333 0.666667 0.313054 Zr\n0.374822 0.322887 0.579771 P\n0.625178 0.677113 0.420229 P\n0.677113 0.051935 0.579771 P\n0.322887 0.374822 0.920229 P\n0.322887 0.948066 0.420229 P\n0.677113 0.625178 0.079771 P\n0.948066 0.625178 0.579771 P\n0.051935 0.677113 0.920229 P\n0.051935 0.374822 0.420229 P\n0.948066 0.322887 0.079771 P\n0.625178 0.948066 0.920229 P\n0.374822 0.051935 0.079771 P\n0.292349 0.000000 0.750000 P\n0.707651 0.000000 0.250000 P\n0.000000 0.292349 0.750000 P\n0.000000 0.707651 0.250000 P\n0.707651 0.707651 0.750000 P\n0.292349 0.292349 0.250000 P\n0.449996 0.278191 0.527395 O\n0.550004 0.721809 0.472605 O\n0.721809 0.171805 0.527395 O\n0.278191 0.449996 0.972605 O\n0.278191 0.828195 0.472605 O\n0.721809 0.550004 0.027395 O\n0.828195 0.550004 0.527395 O\n0.171805 0.721809 0.972605 O\n0.171805 0.449996 0.472605 O\n0.828195 0.278191 0.027395 O\n0.550004 0.828195 0.972605 O\n0.449996 0.171805 0.027395 O\n0.378321 0.495698 0.571388 O\n0.621679 0.504302 0.428612 O\n0.504302 0.882623 0.571388 O\n0.495698 0.378321 0.928612 O\n0.495698 0.117377 0.428612 O\n0.504302 0.621679 0.071388 O\n0.117377 0.621679 0.571388 O\n0.882623 0.504302 0.928612 O\n0.882623 0.378321 0.428612 O\n0.117377 0.495698 0.071388 O\n0.621679 0.117377 0.928612 O\n0.378321 0.882623 0.071388 O\n0.178306 0.173709 0.582454 O\n0.821694 0.826291 0.417546 O\n0.826291 0.004596 0.582454 O\n0.173709 0.178306 0.917546 O\n0.173709 0.995404 0.417546 O\n0.826291 0.821694 0.082454 O\n0.995404 0.821694 0.582454 O\n0.004596 0.826291 0.917546 O\n0.004596 0.178306 0.417546 O\n0.995404 0.173709 0.082454 O\n0.821694 0.995404 0.917546 O\n0.178306 0.004596 0.082454 O\n0.030305 0.205153 0.696928 O\n0.969695 0.794847 0.303072 O\n0.794847 0.825152 0.696928 O\n0.205153 0.030305 0.803072 O\n0.205153 0.174848 0.303072 O\n0.794847 0.969695 0.196928 O\n0.174848 0.969695 0.696928 O\n0.825152 0.794847 0.803072 O\n0.825152 0.030305 0.303072 O\n0.174848 0.205153 0.196928 O\n0.969695 0.174848 0.803072 O\n0.030305 0.825152 0.196928 O\n0.469318 0.327846 0.634786 O\n0.530682 0.672154 0.365214 O\n0.672154 0.141473 0.634786 O\n0.327846 0.469318 0.865214 O\n0.327846 0.858527 0.365214 O\n0.672154 0.530682 0.134786 O\n0.858527 0.530682 0.634786 O\n0.141473 0.672154 0.865214 O\n0.141473 0.469318 0.365214 O\n0.858527 0.327846 0.134786 O\n0.530682 0.858527 0.865214 O\n0.469318 0.141473 0.134786 O\n0.469193 0.159466 0.739582 O\n0.530807 0.840534 0.260418 O\n0.840534 0.309727 0.739582 O\n0.159466 0.469193 0.760418 O\n0.159466 0.690273 0.260418 O\n0.840534 0.530807 0.239582 O\n0.690273 0.530807 0.739582 O\n0.309727 0.840534 0.760418 O\n0.309727 0.469193 0.260418 O\n0.690273 0.159466 0.239582 O\n0.530807 0.690273 0.760418 O\n0.469193 0.309727 0.239582 O\n",
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{
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"structure_string": "Pt4 C8 Cl8 O8\n1.0\n12.988174 0.000000 0.000000\n0.000000 6.744475 0.000000\n0.000000 1.880460 7.020712\nPt C Cl O\n4 8 8 8\ndirect\n0.229671 0.220008 0.890818 Pt\n0.770329 0.779992 0.109182 Pt\n0.270329 0.720008 0.890818 Pt\n0.729671 0.279992 0.109182 Pt\n0.122993 0.271385 0.705170 C\n0.140395 0.162274 0.105954 C\n0.877007 0.728615 0.294830 C\n0.640395 0.337726 0.894046 C\n0.377007 0.771385 0.705170 C\n0.622993 0.228615 0.294830 C\n0.359605 0.662274 0.105954 C\n0.859605 0.837726 0.894046 C\n0.867110 0.339376 0.894725 Cl\n0.656385 0.714581 0.364153 Cl\n0.843615 0.214581 0.364153 Cl\n0.132890 0.660624 0.105275 Cl\n0.343615 0.285419 0.635847 Cl\n0.632890 0.839376 0.894725 Cl\n0.156385 0.785419 0.635847 Cl\n0.367110 0.160624 0.105275 Cl\n0.439664 0.802100 0.590512 O\n0.560336 0.197900 0.409488 O\n0.060336 0.302100 0.590512 O\n0.587722 0.374104 0.763114 O\n0.087722 0.125896 0.236886 O\n0.912278 0.874104 0.763114 O\n0.412278 0.625896 0.236886 O\n0.939664 0.697900 0.409488 O\n",
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{
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{
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},
{
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"structure_string": "Pt4 C4 I8 O4\n1.0\n4.794157 5.591286 0.000000\n-4.794157 5.591286 0.000000\n0.000000 5.407560 12.625821\nPt C I O\n4 4 8 4\ndirect\n0.745426 0.907042 0.079204 Pt\n0.254574 0.092958 0.920796 Pt\n0.092958 0.254574 0.420796 Pt\n0.907042 0.745426 0.579204 Pt\n0.282047 0.404046 0.412446 C\n0.595954 0.717953 0.087554 C\n0.404046 0.282047 0.912446 C\n0.717953 0.595954 0.587554 C\n0.968501 0.534605 0.278959 I\n0.822249 0.043908 0.429091 I\n0.465395 0.031499 0.221041 I\n0.956092 0.177751 0.070909 I\n0.031499 0.465395 0.721041 I\n0.534605 0.968501 0.778959 I\n0.043908 0.822249 0.929091 I\n0.177751 0.956092 0.570909 I\n0.497047 0.400042 0.906092 O\n0.599958 0.502953 0.593908 O\n0.502953 0.599958 0.093908 O\n0.400042 0.497047 0.406092 O\n",
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},
{
"id": "mp-729934",
"created_at": "2022-09-04T14:39:34.594580Z",
"structure_string": "Pt1 C4 N2 Cl6\n1.0\n-3.373048 4.256886 5.132116\n3.373048 -4.256886 5.132116\n3.373048 4.256886 -5.132116\nPt C N Cl\n1 4 2 6\ndirect\n0.000000 0.000000 0.000000 Pt\n0.102661 0.377976 0.724685 C\n0.346710 0.622024 0.724685 C\n0.653290 0.377976 0.275315 C\n0.897339 0.622024 0.275315 C\n0.227349 0.500000 0.727349 N\n0.772651 0.500000 0.272651 N\n0.835995 0.079741 0.243746 Cl\n0.164005 0.920259 0.756254 Cl\n0.835995 0.592248 0.756254 Cl\n0.164005 0.407752 0.243746 Cl\n0.276463 0.000000 0.276463 Cl\n0.723537 0.000000 0.723537 Cl\n",
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}
]
}