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{
"id": "mp-1207421",
"created_at": "2022-09-04T14:42:23.718851Z",
"structure_string": "Zr12 Zn8\n1.0\n7.683103 0.000000 0.000000\n0.000000 7.683103 0.000000\n0.000000 0.000000 6.734031\nZr Zn\n12 8\ndirect\n0.500000 0.000000 0.250000 Zr\n0.500000 0.000000 0.750000 Zr\n0.000000 0.500000 0.250000 Zr\n0.000000 0.500000 0.750000 Zr\n0.700951 0.299049 0.000000 Zr\n0.299049 0.700951 0.000000 Zr\n0.799049 0.799049 0.500000 Zr\n0.200951 0.200951 0.500000 Zr\n0.155725 0.155725 0.000000 Zr\n0.844275 0.844275 0.000000 Zr\n0.655725 0.344275 0.500000 Zr\n0.344275 0.655725 0.500000 Zr\n0.380053 0.380053 0.201917 Zn\n0.619947 0.619947 0.798083 Zn\n0.619947 0.619947 0.201917 Zn\n0.880053 0.119947 0.701917 Zn\n0.880053 0.119947 0.298083 Zn\n0.380053 0.380053 0.798083 Zn\n0.119947 0.880053 0.298083 Zn\n0.119947 0.880053 0.701917 Zn\n",
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{
"id": "mp-14235",
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"structure_string": "Sr4 Ga8 Si8 O32\n1.0\n9.617659 0.000000 0.000000\n0.000000 8.504310 0.000000\n0.000000 0.109001 9.134958\nSr Ga Si O\n4 8 8 32\ndirect\n0.085435 0.748536 0.389006 Sr\n0.585435 0.251464 0.110994 Sr\n0.914565 0.251464 0.610994 Sr\n0.414565 0.748536 0.889006 Sr\n0.309500 0.426931 0.554421 Ga\n0.809500 0.573069 0.945579 Ga\n0.690500 0.573069 0.445579 Ga\n0.190500 0.426931 0.054421 Ga\n0.075959 0.930077 0.774070 Ga\n0.575959 0.069923 0.725930 Ga\n0.924041 0.069923 0.225930 Ga\n0.424041 0.930077 0.274070 Ga\n0.582624 0.440261 0.741901 Si\n0.082624 0.559739 0.758099 Si\n0.417376 0.559739 0.258099 Si\n0.917376 0.440261 0.241901 Si\n0.798640 0.945787 0.937033 Si\n0.298640 0.054213 0.562967 Si\n0.201360 0.054213 0.062967 Si\n0.701360 0.945787 0.437033 Si\n0.575781 0.263683 0.818288 O\n0.075781 0.736317 0.681712 O\n0.424219 0.736317 0.181712 O\n0.924219 0.263683 0.318288 O\n0.353832 0.225592 0.507146 O\n0.853832 0.774408 0.992854 O\n0.646168 0.774408 0.492854 O\n0.146168 0.225592 0.007146 O\n0.305849 0.563503 0.393792 O\n0.805849 0.436497 0.106208 O\n0.694151 0.436497 0.606208 O\n0.194151 0.563503 0.893792 O\n0.301012 0.926953 0.428191 O\n0.801012 0.073047 0.071809 O\n0.698988 0.073047 0.571809 O\n0.198988 0.926953 0.928191 O\n0.128362 0.440916 0.624956 O\n0.628362 0.559084 0.875044 O\n0.871638 0.559084 0.375044 O\n0.371638 0.440916 0.124956 O\n0.097327 0.984347 0.193038 O\n0.597327 0.015653 0.306962 O\n0.902673 0.015653 0.806962 O\n0.402673 0.984347 0.693038 O\n0.068086 0.511428 0.190017 O\n0.568086 0.488572 0.309983 O\n0.931914 0.488572 0.809983 O\n0.431914 0.511428 0.690017 O\n0.363636 0.061617 0.121667 O\n0.863636 0.938383 0.378333 O\n0.636364 0.938383 0.878333 O\n0.136364 0.061617 0.621667 O\n",
"nsites": 52,
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"elements": [
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"O"
],
"chemical_system": "Ga-O-Si-Sr",
"density": 3.655789569497463,
"density_atomic": 0.06959664928787233,
"volume": 747.1624069847475,
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"formula_full": "Sr4 Ga8 Si8 O32",
"formula_reduced": "SrGa2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -388.08400052,
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"spacegroup": 14
},
{
"id": "mp-1218809",
"created_at": "2022-09-04T14:42:26.999846Z",
"structure_string": "Sr3 Ca1 Zr16 P24 O96\n1.0\n-4.467113 -7.737267 -0.000000\n4.467113 -7.737267 -0.000000\n-0.000000 -5.158178 30.987915\nSr Ca Zr P O\n3 1 16 24 96\ndirect\n0.250015 0.250015 0.249955 Sr\n0.500000 0.500000 0.500000 Sr\n0.749985 0.749985 0.750045 Sr\n0.000000 0.000000 -0.000000 Ca\n0.660130 0.660130 0.019609 Zr\n0.910157 0.910157 0.269529 Zr\n0.160151 0.160151 0.519547 Zr\n0.410145 0.410145 0.769566 Zr\n0.589855 0.589855 0.230434 Zr\n0.839849 0.839849 0.480453 Zr\n0.089843 0.089843 0.730471 Zr\n0.339870 0.339870 0.980391 Zr\n0.287546 0.287545 0.137362 Zr\n0.537415 0.537414 0.387757 Zr\n0.787415 0.787414 0.637757 Zr\n0.037195 0.037194 0.888416 Zr\n0.962805 0.962806 0.111584 Zr\n0.212585 0.212586 0.362243 Zr\n0.462585 0.462586 0.612242 Zr\n0.712455 0.712455 0.862638 Zr\n0.029343 0.303930 0.060359 P\n0.279259 0.555001 0.310841 P\n0.529251 0.805007 0.560843 P\n0.779431 0.054811 0.810952 P\n0.303930 0.606369 0.060359 P\n0.555001 0.854899 0.310841 P\n0.805007 0.104899 0.560843 P\n0.054811 0.354805 0.810952 P\n0.606369 0.029343 0.060359 P\n0.854899 0.279259 0.310841 P\n0.104899 0.529251 0.560843 P\n0.354805 0.779431 0.810952 P\n0.220569 0.945189 0.189048 P\n0.470749 0.194993 0.439157 P\n0.720741 0.444999 0.689159 P\n0.970657 0.696070 0.939641 P\n0.945189 0.645195 0.189048 P\n0.194993 0.895101 0.439157 P\n0.444999 0.145101 0.689159 P\n0.696070 0.393631 0.939641 P\n0.645195 0.220569 0.189048 P\n0.895101 0.470749 0.439157 P\n0.145101 0.720741 0.689159 P\n0.393631 0.970657 0.939641 P\n0.713084 0.091518 0.228811 O\n0.963059 0.341513 0.478871 O\n0.213086 0.591479 0.728878 O\n0.464232 0.840855 0.979019 O\n0.091518 0.966587 0.228811 O\n0.341513 0.216558 0.478871 O\n0.591479 0.466557 0.728878 O\n0.840855 0.715894 0.979019 O\n0.966587 0.713084 0.228811 O\n0.216558 0.963059 0.478871 O\n0.466557 0.213086 0.728878 O\n0.715894 0.464232 0.979019 O\n0.535768 0.159145 0.020981 O\n0.786914 0.408521 0.271122 O\n0.036941 0.658487 0.521129 O\n0.286916 0.908482 0.771189 O\n0.159145 0.284106 0.020981 O\n0.408521 0.533443 0.271122 O\n0.658487 0.783442 0.521129 O\n0.908482 0.033413 0.771189 O\n0.284106 0.535768 0.020981 O\n0.533443 0.786914 0.271122 O\n0.783442 0.036941 0.521129 O\n0.033413 0.286916 0.771189 O\n0.607059 0.859528 0.056430 O\n0.856188 0.109420 0.306344 O\n0.106171 0.359418 0.556353 O\n0.356102 0.609574 0.806379 O\n0.859528 0.476983 0.056430 O\n0.109420 0.728047 0.306344 O\n0.359418 0.978057 0.556353 O\n0.609574 0.227946 0.806379 O\n0.476983 0.607059 0.056430 O\n0.728047 0.856188 0.306344 O\n0.978057 0.106171 0.556353 O\n0.227946 0.356102 0.806379 O\n0.643898 0.390426 0.193621 O\n0.893829 0.640582 0.443647 O\n0.143812 0.890580 0.693656 O\n0.392941 0.140472 0.943570 O\n0.390426 0.772054 0.193621 O\n0.640582 0.021943 0.443647 O\n0.890580 0.271953 0.693656 O\n0.140472 0.523017 0.943570 O\n0.772054 0.643898 0.193621 O\n0.021943 0.893829 0.443647 O\n0.271953 0.143812 0.693656 O\n0.523017 0.392941 0.943570 O\n0.261957 0.097113 0.185013 O\n0.512104 0.346989 0.435135 O\n0.762046 0.597016 0.685133 O\n0.010925 0.848897 0.937058 O\n0.097113 0.455917 0.185013 O\n0.346989 0.705772 0.435135 O\n0.597016 0.955805 0.685133 O\n0.848897 0.203120 0.937058 O\n0.455917 0.261957 0.185013 O\n0.705772 0.512104 0.435135 O\n0.955805 0.762046 0.685133 O\n0.203120 0.010925 0.937058 O\n0.989075 0.151103 0.062942 O\n0.237954 0.402984 0.314867 O\n0.487896 0.653011 0.564865 O\n0.738043 0.902887 0.814987 O\n0.151103 0.796880 0.062942 O\n0.402984 0.044195 0.314867 O\n0.653011 0.294228 0.564865 O\n0.902887 0.544083 0.814987 O\n0.796880 0.989075 0.062942 O\n0.044195 0.237954 0.314867 O\n0.294228 0.487896 0.564865 O\n0.544083 0.738043 0.814987 O\n0.107747 0.294735 0.102197 O\n0.358068 0.546835 0.352374 O\n0.608063 0.796821 0.602375 O\n0.858500 0.046866 0.852554 O\n0.294735 0.495321 0.102197 O\n0.546835 0.742724 0.352374 O\n0.796821 0.992742 0.602375 O\n0.046866 0.242080 0.852554 O\n0.495321 0.107747 0.102197 O\n0.742724 0.358068 0.352374 O\n0.992742 0.608063 0.602375 O\n0.242080 0.858500 0.852554 O\n0.141500 0.953134 0.147446 O\n0.391937 0.203179 0.397625 O\n0.641932 0.453165 0.647626 O\n0.892253 0.705265 0.897803 O\n0.953134 0.757920 0.147446 O\n0.203179 0.007258 0.397625 O\n0.453165 0.257276 0.647626 O\n0.705265 0.504679 0.897803 O\n0.757920 0.141500 0.147446 O\n0.007258 0.391937 0.397625 O\n0.257276 0.641932 0.647626 O\n0.504679 0.892253 0.897803 O\n",
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"formula_full": "Sr3 Ca1 Zr16 P24 O96",
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"energy": -1204.41619253,
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"spacegroup": 148
},
{
"id": "mp-1188836",
"created_at": "2022-09-04T14:42:37.652869Z",
"structure_string": "V10 B6\n1.0\n5.643378 0.000000 0.000000\n0.000000 5.643378 0.000000\n-2.821689 -2.821689 5.184689\nV B\n10 6\ndirect\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.031275 0.531275 0.714364 V\n0.683088 0.183088 0.714364 V\n0.183088 0.031275 0.714364 V\n0.531275 0.683088 0.714364 V\n0.968725 0.468725 0.285636 V\n0.316912 0.816912 0.285636 V\n0.816912 0.968725 0.285636 V\n0.468725 0.316912 0.285636 V\n0.250000 0.250000 0.500000 B\n0.750000 0.750000 0.500000 B\n0.613515 0.113515 0.000000 B\n0.386485 0.886485 0.000000 B\n0.886485 0.613515 0.000000 B\n0.113515 0.386485 0.000000 B\n",
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"formula_full": "V10 B6",
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},
{
"id": "mp-1203382",
"created_at": "2022-09-04T14:42:23.723021Z",
"structure_string": "Sn4 W6 Cl28\n1.0\n4.864686 -8.425884 0.000000\n4.864686 8.425884 0.000000\n0.000000 0.000000 12.525390\nSn W Cl\n4 6 28\ndirect\n0.333333 0.666667 0.303355 Sn\n0.666667 0.333333 0.803355 Sn\n0.000000 0.000000 0.254863 Sn\n0.000000 0.000000 0.754863 Sn\n0.853395 0.410474 0.338331 W\n0.589526 0.442921 0.338331 W\n0.557079 0.146605 0.338331 W\n0.146605 0.589526 0.838331 W\n0.410474 0.557079 0.838331 W\n0.442921 0.853395 0.838331 W\n0.666667 0.333333 0.191909 Cl\n0.333333 0.666667 0.691909 Cl\n0.758612 0.202400 0.471475 Cl\n0.797600 0.556211 0.471475 Cl\n0.443789 0.241388 0.471475 Cl\n0.241388 0.797600 0.971475 Cl\n0.202400 0.443789 0.971475 Cl\n0.556211 0.758612 0.971475 Cl\n0.976194 0.300070 0.226791 Cl\n0.699930 0.676123 0.226791 Cl\n0.323877 0.023806 0.226791 Cl\n0.023806 0.699930 0.726791 Cl\n0.300070 0.323877 0.726791 Cl\n0.676123 0.976194 0.726791 Cl\n0.099223 0.504713 0.448572 Cl\n0.495287 0.594510 0.448572 Cl\n0.405490 0.900777 0.448572 Cl\n0.900777 0.495287 0.948572 Cl\n0.504713 0.405490 0.948572 Cl\n0.594510 0.099223 0.948572 Cl\n0.014779 0.650446 0.239195 Cl\n0.349554 0.364333 0.239195 Cl\n0.635667 0.985221 0.239195 Cl\n0.985221 0.349554 0.739195 Cl\n0.650446 0.635667 0.739195 Cl\n0.364333 0.014779 0.739195 Cl\n0.000000 0.000000 0.062022 Cl\n0.000000 0.000000 0.562022 Cl\n",
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},
{
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"structure_string": "Hg4 C6 I10 N2\n1.0\n8.631939 7.666724 0.000000\n-8.631939 7.666724 0.000000\n0.000000 0.033161 7.928162\nHg C I N\n4 6 10 2\ndirect\n0.182282 0.318774 0.337523 Hg\n0.682295 0.820856 0.340002 Hg\n0.820856 0.682295 0.840002 Hg\n0.318774 0.182282 0.837523 Hg\n0.752250 0.256635 0.436796 C\n0.256635 0.752250 0.936796 C\n0.880773 0.131649 0.587908 C\n0.131649 0.880773 0.087908 C\n0.688379 0.318192 0.366062 C\n0.318192 0.688379 0.866062 C\n0.583029 0.419286 0.260023 I\n0.419286 0.583029 0.760023 I\n0.119000 0.244577 0.959975 I\n0.754386 0.880955 0.958560 I\n0.880955 0.754386 0.458560 I\n0.244577 0.119000 0.459975 I\n0.145777 0.539824 0.344155 I\n0.463452 0.864331 0.350112 I\n0.864331 0.463452 0.850112 I\n0.539824 0.145777 0.844155 I\n0.819635 0.191265 0.514054 N\n0.191265 0.819635 0.014054 N\n",
"nsites": 22,
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},
{
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