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{
"id": "mp-1207335",
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"structure_string": "Zr3 Co1 F6\n1.0\n-3.073925 -5.089979 -0.179515\n-4.527628 5.917404 -0.379964\n-1.204264 0.205592 -12.139966\nZr Co F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Co\n0.911278 0.234849 0.950281 F\n0.088722 0.765151 0.049719 F\n0.932222 0.971439 0.661958 F\n0.067778 0.028561 0.338042 F\n0.657093 0.792453 0.986372 F\n0.342907 0.207547 0.013628 F\n",
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{
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"structure_string": "Cr6 Pt2\n1.0\n4.677137 0.000000 0.000000\n0.000000 4.677137 0.000000\n0.000000 0.000000 4.677137\nCr Pt\n6 2\ndirect\n0.250000 0.000000 0.500000 Cr\n0.750000 0.000000 0.500000 Cr\n0.000000 0.500000 0.250000 Cr\n0.000000 0.500000 0.750000 Cr\n0.500000 0.750000 0.000000 Cr\n0.500000 0.250000 0.000000 Cr\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n",
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},
{
"id": "mp-1225368",
"created_at": "2022-09-04T14:42:44.886153Z",
"structure_string": "Dy2 Mn3 Sb3 O14\n1.0\n3.670996 6.284750 0.000000\n-3.670996 6.284750 0.000000\n0.000000 4.132356 5.964406\nDy Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.500000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.924927 0.924927 0.821829 O\n0.331887 0.331887 0.409798 O\n0.909811 0.341157 0.423058 O\n0.329135 0.914321 0.831764 O\n0.914321 0.329135 0.831764 O\n0.341157 0.909811 0.423058 O\n0.075073 0.075073 0.178171 O\n0.668113 0.668113 0.590202 O\n0.090189 0.658843 0.576942 O\n0.670865 0.085679 0.168236 O\n0.085679 0.670865 0.168236 O\n0.658843 0.090189 0.576942 O\n0.629763 0.629763 0.118693 O\n0.370237 0.370237 0.881307 O\n",
"nsites": 22,
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"volume": 275.21310618920216,
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"formula_full": "Dy2 Mn3 Sb3 O14",
"formula_reduced": "Dy2Mn3Sb3O14",
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"spacegroup": 12
},
{
"id": "mp-759877",
"created_at": "2022-09-04T14:42:51.810506Z",
"structure_string": "Li4 Cu1 F7\n1.0\n0.000000 4.173656 4.173656\n4.173656 0.000000 4.173656\n4.173656 4.173656 0.000000\nLi Cu F\n4 1 7\ndirect\n0.627138 0.118585 0.627138 Li\n0.118585 0.627138 0.627138 Li\n0.627138 0.627138 0.118585 Li\n0.627138 0.627138 0.627138 Li\n0.000000 0.000000 0.000000 Cu\n0.233262 0.233262 0.766738 F\n0.766738 0.233262 0.233262 F\n0.766738 0.233262 0.766738 F\n0.750000 0.750000 0.750000 F\n0.766738 0.766738 0.233262 F\n0.233262 0.766738 0.233262 F\n0.233262 0.766738 0.766738 F\n",
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"elements": [
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"formula_full": "Li4 Cu1 F7",
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"energy": -57.08582581,
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},
{
"id": "mp-570163",
"created_at": "2022-09-04T14:42:44.906332Z",
"structure_string": "Tm8 Mn8 Sn14\n1.0\n-7.481077 7.481077 2.906809\n7.481077 -7.481077 2.906809\n7.481077 7.481077 -2.906809\nTm Mn Sn\n8 8 14\ndirect\n0.306561 0.500000 0.806561 Tm\n0.860873 0.139127 0.000000 Tm\n0.139127 0.860873 0.000000 Tm\n0.693439 0.500000 0.193439 Tm\n0.500000 0.693439 0.193439 Tm\n0.139127 0.139127 0.278255 Tm\n0.860873 0.860873 0.721745 Tm\n0.500000 0.306561 0.806561 Tm\n0.899837 0.399837 0.799675 Mn\n0.899837 0.100163 0.500000 Mn\n0.100163 0.600163 0.200325 Mn\n0.399837 0.899837 0.799675 Mn\n0.399837 0.600163 0.500000 Mn\n0.600163 0.399837 0.500000 Mn\n0.100163 0.899837 0.500000 Mn\n0.600163 0.100163 0.200325 Mn\n0.703570 0.296430 0.000000 Sn\n0.287197 0.000000 0.287197 Sn\n0.750468 0.750468 0.000000 Sn\n0.000000 0.287197 0.287197 Sn\n0.296430 0.703570 0.000000 Sn\n0.296430 0.296430 0.592860 Sn\n0.500000 0.097053 0.597053 Sn\n0.097053 0.500000 0.597053 Sn\n0.000000 0.712803 0.712803 Sn\n0.249532 0.249532 0.000000 Sn\n0.902947 0.500000 0.402947 Sn\n0.712803 0.000000 0.712803 Sn\n0.500000 0.902947 0.402947 Sn\n0.703570 0.703570 0.407140 Sn\n",
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"elements": [
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"density": 8.811110144252105,
"density_atomic": 0.046101655131281734,
"volume": 650.7358556774213,
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"formula_full": "Tm8 Mn8 Sn14",
"formula_reduced": "Tm4Mn4Sn7",
"formula_anonymous": "A4B4C7",
"energy": -176.04324683,
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"updated_at": "2021-11-28T01:35:57.304000Z",
"spacegroup": 139
},
{
"id": "mp-1079178",
"created_at": "2022-09-04T14:45:38.932430Z",
"structure_string": "Ce2 Co2 Ge4\n1.0\n2.096190 -8.291596 0.000000\n2.096190 8.291596 0.000000\n0.000000 0.000000 4.208141\nCe Co Ge\n2 2 4\ndirect\n0.889190 0.110810 0.250000 Ce\n0.110810 0.889190 0.750000 Ce\n0.681067 0.318933 0.250000 Co\n0.318933 0.681067 0.750000 Co\n0.543572 0.456428 0.250000 Ge\n0.456428 0.543572 0.750000 Ge\n0.249755 0.750245 0.250000 Ge\n0.750245 0.249755 0.750000 Ge\n",
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"density": 7.817427882277686,
"density_atomic": 0.05468911935218733,
"volume": 146.28138274601847,
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"formula_full": "Ce2 Co2 Ge4",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "mp-1044612",
"created_at": "2022-09-04T14:42:44.857324Z",
"structure_string": "Y4 Co13 Si2 Sb2 O28\n1.0\n11.883614 2.775317 0.000000\n-11.883614 2.775317 0.000000\n0.000000 1.561880 9.432896\nY Co Si Sb O\n4 13 2 2 28\ndirect\n0.514799 0.926795 0.340580 Y\n0.073205 0.485201 0.659420 Y\n0.485201 0.073205 0.659420 Y\n0.926795 0.514799 0.340580 Y\n0.336755 0.079156 0.372756 Co\n0.203613 0.328534 0.691010 Co\n0.920844 0.663245 0.627244 Co\n0.663245 0.920844 0.627244 Co\n0.796387 0.671466 0.308990 Co\n0.291902 0.708098 0.000000 Co\n0.671466 0.796387 0.308990 Co\n0.000000 0.000000 0.000000 Co\n0.427690 0.572310 0.000000 Co\n0.328534 0.203613 0.691010 Co\n0.079156 0.336755 0.372756 Co\n0.572310 0.427690 0.000000 Co\n0.708098 0.291902 0.000000 Co\n0.755036 0.755036 0.713815 Si\n0.244964 0.244964 0.286185 Si\n0.858529 0.141471 0.000000 Sb\n0.141471 0.858529 0.000000 Sb\n0.031436 0.285204 0.594838 O\n0.461975 0.879098 0.608577 O\n0.050329 0.050329 0.656439 O\n0.703750 0.703750 0.890352 O\n0.538025 0.120902 0.391423 O\n0.968564 0.714796 0.405162 O\n0.404129 0.990094 0.892938 O\n0.595871 0.009906 0.107062 O\n0.296250 0.296250 0.109648 O\n0.725001 0.877981 0.103662 O\n0.570236 0.681167 0.654355 O\n0.714796 0.968564 0.405162 O\n0.009906 0.595871 0.107062 O\n0.122019 0.274999 0.896338 O\n0.318833 0.429764 0.345645 O\n0.949671 0.949671 0.343561 O\n0.877981 0.725001 0.103662 O\n0.274999 0.122019 0.896338 O\n0.990094 0.404129 0.892938 O\n0.590098 0.876593 0.879659 O\n0.409902 0.123407 0.120341 O\n0.681167 0.570236 0.654355 O\n0.876593 0.590098 0.879659 O\n0.879098 0.461975 0.608577 O\n0.429764 0.318833 0.345645 O\n0.123407 0.409902 0.120341 O\n0.285204 0.031436 0.594838 O\n0.120902 0.538025 0.391423 O\n",
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"formula_full": "Y4 Co13 Si2 Sb2 O28",
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{
"id": "mp-1095335",
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"structure_string": "Mn4 S8\n1.0\n7.043036 0.000000 0.000000\n0.000000 5.880329 0.000000\n0.000000 2.546627 5.553654\nMn S\n4 8\ndirect\n0.436537 0.288417 0.468014 Mn\n0.936537 0.711583 0.031986 Mn\n0.563463 0.711583 0.531986 Mn\n0.063463 0.288417 0.968014 Mn\n0.145549 0.434889 0.236576 S\n0.645549 0.565111 0.263424 S\n0.854451 0.565111 0.763424 S\n0.354451 0.434889 0.736576 S\n0.924789 0.953935 0.236452 S\n0.424789 0.046065 0.263548 S\n0.075211 0.046065 0.763548 S\n0.575211 0.953935 0.736452 S\n",
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"volume": 230.0066288133213,
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"formula_full": "Mn4 S8",
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"formula_anonymous": "AB2",
"energy": -76.79347618,
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"spacegroup": 14
},
{
"id": "mp-28779",
"created_at": "2022-09-04T14:42:48.814777Z",
"structure_string": "U2 Sb2 O10\n1.0\n3.294148 4.430393 0.000000\n-3.294148 4.430393 0.000000\n0.000000 3.261384 6.888516\nU Sb O\n2 2 10\ndirect\n0.470104 0.529896 0.750000 U\n0.529896 0.470104 0.250000 U\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.231019 0.269814 0.870569 O\n0.768981 0.730186 0.129431 O\n0.730186 0.768981 0.629431 O\n0.269814 0.231019 0.370569 O\n0.089665 0.910335 0.750000 O\n0.910335 0.089665 0.250000 O\n0.692466 0.292830 0.966866 O\n0.307534 0.707170 0.033134 O\n0.292830 0.692466 0.466866 O\n0.707170 0.307534 0.533134 O\n",
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"density": 7.264059245515063,
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"volume": 201.0671058185871,
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"formula_full": "U2 Sb2 O10",
"formula_reduced": "USbO5",
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"spacegroup": 15
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{
"id": "mp-734466",
"created_at": "2022-09-04T14:42:52.032565Z",
"structure_string": "Cd6 S6 O40\n1.0\n-9.667656 0.000000 0.000000\n-1.666654 -9.583674 0.000000\n-0.822671 -0.793174 9.692336\nCd S O\n6 6 40\ndirect\n0.986092 0.010306 0.248389 Cd\n0.022269 0.981325 0.752166 Cd\n0.490570 0.256695 0.491864 Cd\n0.744781 0.504896 0.013590 Cd\n0.527078 0.742043 0.492892 Cd\n0.258272 0.475594 0.007699 Cd\n0.487470 0.512808 0.251468 S\n0.509073 0.491261 0.751220 S\n0.755761 0.996442 0.535981 S\n0.006562 0.241601 0.963394 S\n0.253840 0.010756 0.458080 S\n0.989556 0.747039 0.042379 S\n0.406662 0.566450 0.129026 O\n0.435104 0.591075 0.373692 O\n0.607249 0.451787 0.862401 O\n0.546737 0.393117 0.641596 O\n0.476795 0.361576 0.283573 O\n0.638746 0.526203 0.218726 O\n0.518341 0.637436 0.696236 O\n0.361247 0.485538 0.804611 O\n0.868117 0.933458 0.434759 O\n0.069850 0.123245 0.059705 O\n0.141300 0.054094 0.566726 O\n0.943001 0.863989 0.938247 O\n0.704543 0.143467 0.481260 O\n0.861592 0.293029 0.022980 O\n0.325151 0.869446 0.505185 O\n0.130354 0.677924 0.991036 O\n0.813479 0.998012 0.671070 O\n0.998196 0.192103 0.825923 O\n0.193676 0.003715 0.324923 O\n0.000185 0.800633 0.177593 O\n0.638105 0.914971 0.554512 O\n0.091765 0.356260 0.946496 O\n0.352919 0.113176 0.434742 O\n0.887356 0.648017 0.063379 O\n0.690727 0.071294 0.130189 O\n0.933533 0.308649 0.371567 O\n0.318228 0.917810 0.872970 O\n0.079713 0.687066 0.630697 O\n0.324778 0.227829 0.130526 O\n0.776207 0.669396 0.387122 O\n0.667661 0.806566 0.849079 O\n0.199900 0.337942 0.640475 O\n0.235922 0.292106 0.210917 O\n0.717100 0.751168 0.296099 O\n0.760041 0.731160 0.782975 O\n0.272127 0.245261 0.711084 O\n0.643808 0.114558 0.017954 O\n0.870364 0.384181 0.458663 O\n0.355580 0.878687 0.989791 O\n0.114854 0.652201 0.512560 O\n",
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{
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}