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{
"id": "mp-36662",
"created_at": "2022-09-04T14:47:59.086700Z",
"structure_string": "Ho1 Mo6 S8\n1.0\n4.614153 -4.563604 0.000000\n4.614153 4.563604 0.000000\n0.100544 0.000000 6.488974\nHo Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ho\n0.419995 0.222643 0.560439 Mo\n0.222643 0.560439 0.419995 Mo\n0.580005 0.777357 0.439562 Mo\n0.560439 0.419995 0.222643 Mo\n0.777357 0.439562 0.580005 Mo\n0.439562 0.580005 0.777357 Mo\n0.246570 0.871999 0.631562 S\n0.368438 0.753430 0.128001 S\n0.753430 0.128001 0.368438 S\n0.762145 0.762145 0.762145 S\n0.871999 0.631562 0.246570 S\n0.631562 0.246570 0.871999 S\n0.237855 0.237855 0.237855 S\n0.128001 0.368438 0.753430 S\n",
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{
"id": "mp-1222097",
"created_at": "2022-09-04T14:48:08.630013Z",
"structure_string": "Mn4 Fe8 Si1 Ge3\n1.0\n13.199073 -2.010355 0.000000\n13.199073 2.010355 0.000000\n12.892875 0.000000 3.468547\nMn Fe Si Ge\n4 8 1 3\ndirect\n0.624369 0.624369 0.624369 Mn\n0.375631 0.375631 0.375631 Mn\n0.874686 0.874686 0.874686 Mn\n0.125314 0.125314 0.125314 Mn\n0.937284 0.937284 0.937284 Fe\n0.687137 0.687137 0.687137 Fe\n0.186103 0.186103 0.186103 Fe\n0.439166 0.439166 0.439166 Fe\n0.560834 0.560834 0.560834 Fe\n0.312863 0.312863 0.312863 Fe\n0.813897 0.813897 0.813897 Fe\n0.062716 0.062716 0.062716 Fe\n0.500000 0.500000 0.500000 Si\n0.750391 0.750391 0.750391 Ge\n0.000000 0.000000 0.000000 Ge\n0.249609 0.249609 0.249609 Ge\n",
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"formula_full": "Mn4 Fe8 Si1 Ge3",
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"spacegroup": 166
},
{
"id": "mp-1175652",
"created_at": "2022-09-04T14:47:59.294439Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.977754 0.000000 0.000000\n-0.115790 8.077800 0.000000\n-0.818221 -0.169426 11.903002\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500480 0.741933 0.379314 Li\n0.009021 0.502606 0.748206 Li\n0.499072 0.253402 0.123539 Li\n0.000000 0.000000 0.500000 Li\n0.500928 0.746598 0.876461 Li\n0.990979 0.497394 0.251794 Li\n0.499520 0.258067 0.620686 Li\n0.000000 0.500000 0.500000 Li\n0.001465 0.998978 0.750026 Mn\n0.998535 0.001022 0.249974 Mn\n0.512228 0.748495 0.122457 Co\n0.487772 0.251505 0.877543 Co\n0.507280 0.737602 0.618624 Co\n0.000000 0.500000 0.000000 Co\n0.492720 0.262398 0.381376 Co\n0.477654 0.011099 0.871325 O\n0.972976 0.756866 0.244369 O\n0.495129 0.523382 0.628201 O\n0.963487 0.261303 0.992831 O\n0.478200 0.019369 0.369768 O\n0.979591 0.758814 0.745502 O\n0.528951 0.511184 0.108046 O\n0.977709 0.250455 0.492337 O\n0.522346 0.988901 0.128675 O\n0.022291 0.749545 0.507663 O\n0.471049 0.488816 0.891954 O\n0.020409 0.241186 0.254498 O\n0.521800 0.980631 0.630232 O\n0.036513 0.738697 0.007169 O\n0.504871 0.476618 0.371799 O\n0.027024 0.243134 0.755631 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 4.193241306963288,
"density_atomic": 0.11176647626806539,
"volume": 286.31125421946615,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.81030829,
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"spacegroup": 2
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{
"id": "mp-727394",
"created_at": "2022-09-04T14:48:01.484974Z",
"structure_string": "Zr4 N8 O36\n1.0\n8.164496 0.000000 0.000000\n0.498064 -9.297571 0.000000\n2.798604 -1.643463 -10.241495\nZr N O\n4 8 36\ndirect\n0.020958 0.950270 0.136098 Zr\n0.979042 0.049730 0.863902 Zr\n0.599449 0.130747 0.411074 Zr\n0.400551 0.869253 0.588926 Zr\n0.340371 0.860144 0.124755 N\n0.659629 0.139856 0.875245 N\n0.851644 0.658625 0.340220 N\n0.148356 0.341375 0.659780 N\n0.592681 0.339331 0.189835 N\n0.407319 0.660669 0.810165 N\n0.605513 0.333169 0.568745 N\n0.394487 0.666831 0.431255 N\n0.814385 0.644872 0.870926 O\n0.185615 0.355128 0.129074 O\n0.862528 0.765763 0.670580 O\n0.137472 0.234237 0.329420 O\n0.931397 0.880653 0.994608 O\n0.068603 0.119347 0.005392 O\n0.873431 0.052785 0.307474 O\n0.126569 0.947215 0.692526 O\n0.760712 0.997226 0.249243 O\n0.239288 0.002774 0.750757 O\n0.626774 0.963176 0.546444 O\n0.373226 0.036824 0.453556 O\n0.260782 0.949177 0.203079 O\n0.739218 0.050823 0.796921 O\n0.237247 0.797393 0.074374 O\n0.762753 0.202607 0.925626 O\n0.492084 0.839861 0.098921 O\n0.507916 0.160139 0.901079 O\n0.926566 0.733902 0.389473 O\n0.073434 0.266098 0.610527 O\n0.836028 0.667201 0.230593 O\n0.163972 0.332799 0.769407 O\n0.151696 0.357232 0.252078 O\n0.848304 0.642768 0.747922 O\n0.707664 0.337712 0.254047 O\n0.292336 0.662288 0.745953 O\n0.496662 0.225389 0.225886 O\n0.503338 0.774611 0.774114 O\n0.574230 0.439377 0.105553 O\n0.425770 0.560623 0.894447 O\n0.744969 0.281352 0.504123 O\n0.255031 0.718648 0.495877 O\n0.468929 0.279278 0.549711 O\n0.531071 0.720722 0.450289 O\n0.596138 0.422084 0.640998 O\n0.403862 0.577916 0.359002 O\n",
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"elements": [
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"N",
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],
"chemical_system": "N-O-Zr",
"density": 2.248979676747488,
"density_atomic": 0.061741758681770044,
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"formula_full": "Zr4 N8 O36",
"formula_reduced": "ZrN2O9",
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"energy": -315.6941938,
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},
{
"id": "mp-1219197",
"created_at": "2022-09-04T14:48:13.355918Z",
"structure_string": "Sm4 Fe2 Sb2 O14\n1.0\n-3.683207 3.740621 5.230305\n3.683207 -3.740621 5.230305\n3.683207 3.740621 -5.230305\nSm Fe Sb O\n4 2 2 14\ndirect\n0.500000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.914352 0.164352 0.750000 O\n0.328144 0.578144 0.750000 O\n0.913513 0.576379 0.740114 O\n0.336264 0.173399 0.759886 O\n0.913513 0.173399 0.337134 O\n0.336264 0.576379 0.162866 O\n0.085648 0.835648 0.250000 O\n0.671856 0.421856 0.250000 O\n0.086487 0.423621 0.259886 O\n0.663736 0.826601 0.240114 O\n0.086487 0.826601 0.662866 O\n0.663736 0.423621 0.837134 O\n0.623382 0.873382 0.750000 O\n0.376618 0.126618 0.250000 O\n",
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"formula_full": "Sm4 Fe2 Sb2 O14",
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"spacegroup": 74
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{
"id": "mp-753578",
"created_at": "2022-09-04T14:48:08.462180Z",
"structure_string": "Sr2 La6 Mn2 O16\n1.0\n2.672629 -6.398601 0.000000\n2.672629 6.398601 0.000000\n0.000000 0.000000 10.886732\nSr La Mn O\n2 6 2 16\ndirect\n0.361887 0.638113 0.750000 Sr\n0.638113 0.361887 0.250000 Sr\n0.133942 0.866058 0.001838 La\n0.634606 0.365394 0.750000 La\n0.866058 0.133942 0.998162 La\n0.365394 0.634606 0.250000 La\n0.133942 0.866058 0.498162 La\n0.866058 0.133942 0.501838 La\n0.999354 0.000646 0.750000 Mn\n0.000646 0.999354 0.250000 Mn\n0.757005 0.752624 0.872304 O\n0.158810 0.841190 0.750000 O\n0.309639 0.690361 0.018620 O\n0.841255 0.158745 0.750000 O\n0.247376 0.242995 0.872304 O\n0.752624 0.757005 0.127696 O\n0.242995 0.247376 0.127696 O\n0.690361 0.309639 0.981380 O\n0.158745 0.841255 0.250000 O\n0.752624 0.757005 0.372304 O\n0.309639 0.690361 0.481380 O\n0.841190 0.158810 0.250000 O\n0.242995 0.247376 0.372304 O\n0.757005 0.752624 0.627696 O\n0.690361 0.309639 0.518620 O\n0.247376 0.242995 0.627696 O\n",
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],
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"volume": 372.3498932724262,
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"formula_full": "Sr2 La6 Mn2 O16",
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{
"id": "mp-1221306",
"created_at": "2022-09-04T14:48:10.736457Z",
"structure_string": "Nd2 Te1 Mo6 O46\n1.0\n9.034614 0.000000 0.000000\n3.343850 9.294361 0.000000\n1.515470 3.121514 11.574827\nNd Te Mo O\n2 1 6 46\ndirect\n0.740254 0.278154 0.671670 Nd\n0.259746 0.721846 0.328330 Nd\n0.500000 0.000000 0.500000 Te\n0.586406 0.100938 0.208662 Mo\n0.413594 0.899062 0.791338 Mo\n0.262223 0.314113 0.326667 Mo\n0.737777 0.685887 0.673333 Mo\n0.806761 0.772658 0.377621 Mo\n0.193239 0.227342 0.622379 Mo\n0.838744 0.141493 0.464634 O\n0.161256 0.858507 0.535366 O\n0.141193 0.335879 0.220364 O\n0.858807 0.664121 0.779636 O\n0.465059 0.287347 0.247616 O\n0.534941 0.712653 0.752384 O\n0.245579 0.503115 0.331237 O\n0.754421 0.496885 0.668763 O\n0.863255 0.736168 0.538299 O\n0.136745 0.263832 0.461701 O\n0.518507 0.347501 0.555140 O\n0.481493 0.652499 0.444860 O\n0.502371 0.296400 0.810364 O\n0.497629 0.703600 0.189636 O\n0.791564 0.230626 0.930019 O\n0.208436 0.769374 0.069981 O\n0.669839 0.877940 0.252845 O\n0.330161 0.122060 0.747155 O\n0.418725 0.211388 0.507034 O\n0.581275 0.788612 0.492966 O\n0.816266 0.116213 0.897673 O\n0.183734 0.883787 0.102327 O\n0.834132 0.593740 0.372221 O\n0.165868 0.406260 0.627779 O\n0.480553 0.110929 0.095235 O\n0.519447 0.889071 0.904765 O\n0.848971 0.060159 0.571537 O\n0.151029 0.939841 0.428463 O\n0.355664 0.434571 0.923833 O\n0.644336 0.565429 0.076167 O\n0.624106 0.930725 0.639672 O\n0.375894 0.069275 0.360328 O\n0.778635 0.286102 0.453472 O\n0.221365 0.713898 0.546528 O\n0.988086 0.809725 0.318761 O\n0.011914 0.190275 0.681239 O\n0.323769 0.978972 0.604452 O\n0.676231 0.021028 0.395548 O\n0.429490 0.432968 0.828128 O\n0.570510 0.567032 0.171872 O\n0.753516 0.145242 0.148298 O\n0.246484 0.854758 0.851702 O\n0.867363 0.643314 0.070132 O\n0.132637 0.356686 0.929868 O\n0.842496 0.771221 0.012749 O\n0.157504 0.228779 0.987251 O\n",
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"formula_full": "Nd2 Te1 Mo6 O46",
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:48:08.884858Z",
"structure_string": "Li1 Al1 Zn2\n1.0\n-5.311388 5.322754 7.526007\n5.311388 -5.322754 7.526007\n5.311388 5.322754 -7.526007\nLi Al Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Al\n0.000000 0.249880 0.249880 Zn\n0.000000 0.750120 0.750120 Zn\n",
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"formula_full": "Li1 Al1 Zn2",
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{
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},
{
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{
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"structure_string": "Zn4 Sn4 O8\n1.0\n3.155215 0.000000 0.000000\n-1.318090 8.499724 0.000000\n-1.090336 -3.723241 10.174405\nZn Sn O\n4 4 8\ndirect\n0.457763 0.203153 0.811728 Zn\n0.589534 0.826635 0.202962 Zn\n0.151187 0.115138 0.125913 Zn\n0.873123 0.915020 0.890688 Zn\n0.217085 0.559597 0.884381 Sn\n0.346600 0.162062 0.453161 Sn\n0.715811 0.867287 0.562205 Sn\n0.803604 0.470756 0.133511 Sn\n0.405259 0.613895 0.242009 O\n0.289801 0.762362 0.831387 O\n0.733809 0.267717 0.186167 O\n0.617490 0.417274 0.775456 O\n0.809348 0.656588 0.032027 O\n0.878005 0.054185 0.764641 O\n0.206847 0.374650 0.985533 O\n0.171083 0.975704 0.251346 O\n",
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{
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"structure_string": "Ni2 Sb2 P4 O16\n1.0\n10.151150 0.000000 0.142866\n0.000000 6.147953 0.000000\n0.067977 0.000000 4.939317\nNi Sb P O\n2 2 4 16\ndirect\n0.223334 0.750000 0.441640 Ni\n0.776666 0.250000 0.558360 Ni\n0.278321 0.250000 0.955832 Sb\n0.721679 0.750000 0.044168 Sb\n0.090994 0.250000 0.402901 P\n0.400870 0.750000 0.891873 P\n0.599130 0.250000 0.108127 P\n0.909006 0.750000 0.597099 P\n0.054240 0.750000 0.650310 O\n0.114638 0.250000 0.711371 O\n0.168066 0.054767 0.255564 O\n0.168066 0.445233 0.255564 O\n0.331282 0.947570 0.746878 O\n0.331282 0.552430 0.746878 O\n0.381179 0.750000 0.195937 O\n0.451032 0.250000 0.194406 O\n0.548968 0.750000 0.805594 O\n0.618821 0.250000 0.804063 O\n0.668718 0.052430 0.253122 O\n0.668718 0.447570 0.253122 O\n0.831934 0.554767 0.744436 O\n0.831934 0.945233 0.744436 O\n0.885362 0.750000 0.288629 O\n0.945760 0.250000 0.349690 O\n",
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]
}