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{
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{
"id": "mp-1229254",
"created_at": "2022-09-04T14:39:21.639399Z",
"structure_string": "B6 Pb20 Br6 O26\n1.0\n4.555689 8.489070 0.000000\n-4.555689 8.489070 0.000000\n0.000000 7.153341 15.595402\nB Pb Br O\n6 20 6 26\ndirect\n0.879158 0.726939 0.187234 B\n0.275925 0.117885 0.306240 B\n0.117885 0.275925 0.806240 B\n0.726939 0.879158 0.687234 B\n0.496208 0.999955 0.005528 B\n0.999955 0.496208 0.505528 B\n0.931627 0.856020 0.002422 Pb\n0.150646 0.065451 0.494826 Pb\n0.065451 0.150646 0.994826 Pb\n0.856020 0.931627 0.502422 Pb\n0.344920 0.835555 0.836738 Pb\n0.163096 0.653935 0.664279 Pb\n0.653935 0.163096 0.164279 Pb\n0.835555 0.344920 0.336738 Pb\n0.365829 0.678498 0.065813 Pb\n0.327957 0.618683 0.442185 Pb\n0.618683 0.327957 0.942185 Pb\n0.678498 0.365829 0.565813 Pb\n0.529127 0.143680 0.800770 Pb\n0.828545 0.480696 0.709082 Pb\n0.480696 0.828545 0.209082 Pb\n0.143680 0.529127 0.300770 Pb\n0.764970 0.674108 0.897478 Pb\n0.324622 0.240303 0.599981 Pb\n0.240303 0.324622 0.099981 Pb\n0.674108 0.764970 0.397478 Pb\n0.236740 0.537984 0.889690 Br\n0.470523 0.760531 0.607061 Br\n0.760531 0.470523 0.107061 Br\n0.537984 0.236740 0.389690 Br\n0.948469 0.046547 0.753160 Br\n0.046547 0.948469 0.253160 Br\n0.271911 0.142143 0.828565 O\n0.860358 0.727835 0.661556 O\n0.727835 0.860358 0.161556 O\n0.142143 0.271911 0.328565 O\n0.173716 0.881790 0.968045 O\n0.126222 0.822674 0.531406 O\n0.822674 0.126222 0.031406 O\n0.881790 0.173716 0.468045 O\n0.539506 0.634123 0.929229 O\n0.380642 0.453748 0.578437 O\n0.453748 0.380642 0.078437 O\n0.634123 0.539506 0.429229 O\n0.031367 0.678469 0.127661 O\n0.325294 0.970385 0.368805 O\n0.970385 0.325294 0.868805 O\n0.678469 0.031367 0.627661 O\n0.643705 0.877094 0.773321 O\n0.110593 0.360598 0.720199 O\n0.360598 0.110593 0.220199 O\n0.877094 0.643705 0.273321 O\n0.575710 0.949743 0.926934 O\n0.949743 0.575710 0.426934 O\n0.897587 0.442629 0.574898 O\n0.442629 0.897587 0.074898 O\n0.151680 0.470150 0.510856 O\n0.470150 0.151680 0.010856 O\n",
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"updated_at": "2021-11-28T01:34:36.343000Z",
"spacegroup": 9
},
{
"id": "mp-530742",
"created_at": "2022-09-04T14:42:48.572533Z",
"structure_string": "Zn8 Co16 O32\n1.0\n5.140352 0.000000 2.967784\n1.713450 4.846370 2.967784\n-0.038173 -0.026992 23.808389\nZn Co O\n8 16 32\ndirect\n0.002526 0.002526 0.998105 Zn\n0.004016 0.004016 0.246988 Zn\n0.998735 0.998735 0.500949 Zn\n0.628218 0.628218 0.028837 Zn\n0.249988 0.249988 0.562509 Zn\n0.621220 0.621220 0.284085 Zn\n0.250683 0.250683 0.811988 Zn\n0.000406 0.000406 0.749696 Zn\n0.246028 0.246028 0.065479 Co\n0.124618 0.625239 0.156226 Co\n0.248343 0.248343 0.313743 Co\n0.625239 0.124618 0.156226 Co\n0.625239 0.625239 0.156226 Co\n0.121663 0.623455 0.407857 Co\n0.623455 0.121663 0.407857 Co\n0.623455 0.623455 0.407857 Co\n0.126390 0.625681 0.655562 Co\n0.625681 0.126390 0.655562 Co\n0.623132 0.623132 0.532651 Co\n0.625681 0.625681 0.655562 Co\n0.125744 0.626439 0.905344 Co\n0.626439 0.125744 0.905344 Co\n0.626384 0.626384 0.780212 Co\n0.626439 0.626439 0.905344 Co\n0.378623 0.378623 0.101848 O\n0.382977 0.382977 0.212767 O\n0.378623 0.835360 0.101848 O\n0.835360 0.378623 0.101848 O\n0.370061 0.370061 0.352968 O\n0.416982 0.869966 0.210771 O\n0.383277 0.383277 0.462542 O\n0.370061 0.848008 0.352968 O\n0.869966 0.416982 0.210771 O\n0.866565 0.866565 0.100076 O\n0.848008 0.370061 0.352968 O\n0.869966 0.869966 0.210771 O\n0.390470 0.390470 0.594679 O\n0.410602 0.854604 0.470048 O\n0.385435 0.385435 0.710924 O\n0.390470 0.840343 0.594679 O\n0.854604 0.410602 0.470048 O\n0.866719 0.866719 0.349961 O\n0.854604 0.854604 0.470048 O\n0.840343 0.390470 0.594679 O\n0.387848 0.387848 0.844912 O\n0.405269 0.868308 0.714529 O\n0.381850 0.381850 0.963612 O\n0.865133 0.865133 0.601150 O\n0.387848 0.844657 0.844912 O\n0.868308 0.405269 0.714529 O\n0.844657 0.387848 0.844912 O\n0.868308 0.868308 0.714529 O\n0.406235 0.876966 0.959958 O\n0.876966 0.406235 0.959958 O\n0.867170 0.867170 0.849623 O\n0.876966 0.876966 0.959958 O\n",
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"elements": [
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"Co",
"O"
],
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"density_atomic": 0.09428573216701805,
"volume": 593.9392812986955,
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"formula_full": "Zn8 Co16 O32",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
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},
{
"id": "mp-1182717",
"created_at": "2022-09-04T14:42:13.148162Z",
"structure_string": "Be12 H24 O24\n1.0\n10.806457 0.000000 -1.387767\n0.000000 4.776831 0.000000\n0.255015 0.000000 8.636746\nBe H O\n12 24 24\ndirect\n0.677209 0.074847 0.592090 Be\n0.322791 0.574847 0.407910 Be\n0.686230 0.582512 0.783499 Be\n0.313770 0.082512 0.216501 Be\n0.677459 0.873427 0.079960 Be\n0.322541 0.373427 0.920040 Be\n0.302014 0.811535 0.714527 Be\n0.697986 0.311535 0.285473 Be\n0.087758 0.717421 0.535884 Be\n0.912242 0.217421 0.464116 Be\n0.919385 0.734627 0.977247 Be\n0.080615 0.234627 0.022753 Be\n0.652550 0.626398 0.537519 H\n0.347450 0.126398 0.462481 H\n0.358154 0.839805 0.961778 H\n0.641846 0.339805 0.038222 H\n0.378054 0.362808 0.675387 H\n0.621946 0.862808 0.324613 H\n0.681154 0.134932 0.832001 H\n0.318846 0.634932 0.167999 H\n0.863766 0.031026 0.687195 H\n0.136234 0.531026 0.312805 H\n0.474081 0.715611 0.594702 H\n0.525919 0.215611 0.405298 H\n0.049838 0.330635 0.644318 H\n0.950162 0.830635 0.355682 H\n0.878456 0.556048 0.734944 H\n0.121544 0.056048 0.265056 H\n0.151000 0.534035 0.841589 H\n0.849000 0.034035 0.158411 H\n0.482655 0.196079 0.770652 H\n0.517345 0.696079 0.229348 H\n0.065525 0.921733 0.839763 H\n0.934475 0.421733 0.160237 H\n0.527108 0.700153 0.911672 H\n0.472892 0.200153 0.088328 H\n0.627626 0.745899 0.620616 O\n0.372374 0.245899 0.379384 O\n0.635490 0.246608 0.750747 O\n0.364510 0.746608 0.249253 O\n0.617784 0.189958 0.422215 O\n0.382216 0.689958 0.577785 O\n0.818971 0.091415 0.589828 O\n0.181029 0.591415 0.410172 O\n0.619209 0.701030 0.931930 O\n0.380792 0.201030 0.068070 O\n0.830163 0.617859 0.819574 O\n0.169837 0.117859 0.180425 O\n0.626960 0.195348 0.115439 O\n0.373040 0.695348 0.884561 O\n0.820042 0.879014 0.087324 O\n0.179958 0.379014 0.912676 O\n0.611399 0.710191 0.244251 O\n0.388601 0.210191 0.755749 O\n0.996186 0.448920 0.574478 O\n0.003814 0.948920 0.425522 O\n0.012502 0.974646 0.922827 O\n0.987498 0.474646 0.077173 O\n0.165616 0.817481 0.690606 O\n0.834384 0.317481 0.309394 O\n",
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"elements": [
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"H",
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],
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"density_atomic": 0.13407081214947583,
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"formula_full": "Be12 H24 O24",
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"formula_anonymous": "AB2C2",
"energy": -360.90448841,
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{
"id": "mp-732315",
"created_at": "2022-09-04T14:42:37.889386Z",
"structure_string": "Mn4 P4 H24 N4 O20\n1.0\n0.000005 -0.000310 4.894916\n5.778970 0.000002 0.000006\n0.000008 18.055111 -0.001148\nMn P H N O\n4 4 24 4 20\ndirect\n0.527765 0.500006 0.512346 Mn\n0.027418 0.999999 0.987567 Mn\n0.527126 0.499996 0.012545 Mn\n0.027214 0.999998 0.487368 Mn\n0.096455 0.499999 0.400567 P\n0.096010 0.499997 0.900595 P\n0.596239 0.000000 0.099394 P\n0.596141 0.000001 0.599417 P\n0.819475 0.500000 0.271600 H\n0.819499 0.500001 0.771614 H\n0.319461 0.000000 0.228422 H\n0.319478 0.000000 0.728417 H\n0.463778 0.500000 0.273142 H\n0.463784 0.500001 0.773150 H\n0.963770 0.000000 0.226871 H\n0.963769 0.000001 0.726868 H\n0.636982 0.647627 0.206850 H\n0.636915 0.647628 0.706859 H\n0.636983 0.352373 0.206851 H\n0.636916 0.352372 0.706859 H\n0.136996 0.852370 0.293167 H\n0.136957 0.852370 0.793163 H\n0.136995 0.147630 0.293167 H\n0.136957 0.147630 0.793163 H\n0.079106 0.635245 0.097044 H\n0.079752 0.635295 0.597024 H\n0.079110 0.364755 0.097044 H\n0.079756 0.364706 0.597024 H\n0.579132 0.864758 0.402972 H\n0.579408 0.864727 0.902983 H\n0.579131 0.135242 0.402973 H\n0.579408 0.135272 0.902983 H\n0.639769 0.500000 0.239339 N\n0.639714 0.500000 0.739349 N\n0.139747 0.000000 0.260682 N\n0.139733 0.000000 0.760676 N\n0.790293 0.500001 0.417888 O\n0.789893 0.499999 0.917997 O\n0.290113 0.999999 0.082029 O\n0.289978 0.999999 0.582038 O\n0.141280 0.499998 0.315206 O\n0.140513 0.500003 0.815219 O\n0.640891 0.000002 0.184767 O\n0.640627 0.000002 0.684799 O\n0.200534 0.500001 0.103242 O\n0.201149 0.500001 0.603123 O\n0.700579 0.000000 0.396798 O\n0.700806 0.000000 0.896833 O\n0.242502 0.715775 0.436368 O\n0.242187 0.715810 0.936353 O\n0.242502 0.284223 0.436367 O\n0.242179 0.284182 0.936355 O\n0.742263 0.784185 0.063624 O\n0.742303 0.784199 0.563658 O\n0.742264 0.215814 0.063623 O\n0.742298 0.215803 0.563658 O\n",
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"formula_full": "Mn4 P4 H24 N4 O20",
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},
{
"id": "mp-642792",
"created_at": "2022-09-04T14:48:09.224661Z",
"structure_string": "Ba2 Bi4 Mo8 O32\n1.0\n6.526924 2.699506 0.000000\n-6.526924 2.699506 0.000000\n0.000000 0.484972 19.692848\nBa Bi Mo O\n2 4 8 32\ndirect\n0.029953 0.970047 0.750000 Ba\n0.970047 0.029953 0.250000 Ba\n0.151654 0.852777 0.537684 Bi\n0.852777 0.151654 0.037684 Bi\n0.147223 0.848346 0.962316 Bi\n0.848346 0.147223 0.462316 Bi\n0.422629 0.540295 0.592094 Mo\n0.734560 0.256366 0.848396 Mo\n0.540295 0.422629 0.092094 Mo\n0.743634 0.265440 0.651604 Mo\n0.459705 0.577371 0.907906 Mo\n0.577371 0.459705 0.407906 Mo\n0.256366 0.734560 0.348396 Mo\n0.265440 0.743634 0.151604 Mo\n0.085849 0.383162 0.362399 O\n0.914151 0.616838 0.637601 O\n0.901978 0.516180 0.787301 O\n0.212267 0.296037 0.106953 O\n0.752384 0.721611 0.036048 O\n0.083419 0.591272 0.069995 O\n0.916581 0.408728 0.930005 O\n0.278389 0.247616 0.463952 O\n0.516180 0.901978 0.287301 O\n0.464942 0.300066 0.330261 O\n0.535058 0.699934 0.669739 O\n0.021975 0.738654 0.322109 O\n0.721611 0.752384 0.536048 O\n0.296037 0.212267 0.606953 O\n0.247616 0.278389 0.963952 O\n0.591272 0.083419 0.569995 O\n0.519766 0.173878 0.049180 O\n0.483820 0.098022 0.712699 O\n0.098022 0.483820 0.212699 O\n0.699934 0.535058 0.169739 O\n0.261346 0.978025 0.177891 O\n0.703963 0.787733 0.393047 O\n0.408728 0.916581 0.430005 O\n0.383162 0.085849 0.862399 O\n0.978025 0.261346 0.677891 O\n0.173878 0.519766 0.549180 O\n0.826122 0.480234 0.450820 O\n0.787733 0.703963 0.893047 O\n0.300066 0.464942 0.830261 O\n0.480234 0.826122 0.950820 O\n0.616838 0.914151 0.137601 O\n0.738654 0.021975 0.822109 O\n",
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"formula_full": "Ba2 Bi4 Mo8 O32",
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{
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"structure_string": "Sr4 Eu4 Gd4 Ge4 O24\n1.0\n8.236834 0.000000 0.000000\n0.000000 8.180472 0.000000\n0.000000 0.000000 8.167363\nSr Eu Gd Ge O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.500000 0.500000 0.000000 Eu\n-0.000000 -0.000000 0.500000 Eu\n-0.000000 -0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.750000 0.250000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.250000 0.250000 Ge\n0.750000 0.750000 0.250000 Ge\n0.750000 0.250000 0.750000 Ge\n0.250000 0.750000 0.750000 Ge\n0.018823 0.204293 0.284519 O\n0.981177 0.795707 0.284519 O\n0.981177 0.204293 0.715481 O\n0.018823 0.795707 0.715481 O\n0.278724 0.019953 0.217760 O\n0.278724 0.980047 0.782240 O\n0.721276 0.980047 0.217760 O\n0.721276 0.019953 0.782240 O\n0.211624 0.274483 0.020125 O\n0.788376 0.274483 0.979875 O\n0.211624 0.725517 0.979875 O\n0.788376 0.725517 0.020125 O\n0.481177 0.295707 0.215481 O\n0.518823 0.704293 0.215481 O\n0.518823 0.295707 0.784519 O\n0.481177 0.704293 0.784519 O\n0.221276 0.480047 0.282240 O\n0.221276 0.519953 0.717760 O\n0.778724 0.519953 0.282240 O\n0.778724 0.480047 0.717760 O\n0.288376 0.225517 0.479875 O\n0.711624 0.225517 0.520125 O\n0.288376 0.774483 0.520125 O\n0.711624 0.774483 0.479875 O\n",
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.762000Z",
"spacegroup": 11
}
]
}