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{
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{
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0.558659 H\n0.063495 0.633138 0.941341 H\n0.515002 0.570059 0.379284 H\n0.015002 0.429941 0.120716 H\n0.484998 0.429941 0.620716 H\n0.984998 0.570059 0.879284 H\n0.989841 0.281277 0.760053 H\n0.489841 0.718723 0.739947 H\n0.010159 0.718723 0.239947 H\n0.510159 0.281277 0.260053 H\n0.107824 0.125334 0.761675 H\n0.607824 0.874666 0.738325 H\n0.892176 0.874666 0.238325 H\n0.392176 0.125334 0.261675 H\n0.543926 0.126424 0.747441 H\n0.043926 0.873576 0.752559 H\n0.456074 0.873576 0.252559 H\n0.956074 0.126424 0.247441 H\n0.660454 0.281221 0.757772 H\n0.160454 0.718779 0.742228 H\n0.339546 0.718779 0.242228 H\n0.839546 0.281221 0.257772 H\n0.779467 0.842436 0.914597 C\n0.279467 0.157564 0.585403 C\n0.220533 0.157564 0.085403 C\n0.720533 0.842436 0.414597 C\n0.705025 0.930809 0.092273 C\n0.205025 0.069191 0.407727 C\n0.294975 0.069191 0.907727 C\n0.794975 0.930809 0.592273 C\n0.200558 0.742185 0.045951 C\n0.700558 0.257815 0.454049 C\n0.799442 0.257815 0.954049 C\n0.299442 0.742185 0.545951 C\n0.232236 0.554866 0.393842 C\n0.732236 0.445134 0.106158 C\n0.767764 0.445134 0.606158 C\n0.267764 0.554866 0.893842 C\n0.825897 0.109480 0.755962 C\n0.325897 0.890520 0.744038 C\n0.174103 0.890520 0.244038 C\n0.674103 0.109480 0.255962 C\n0.773733 0.521685 0.801563 Br\n0.273733 0.478315 0.698437 Br\n0.226267 0.478315 0.198437 Br\n0.726267 0.521685 0.301563 Br\n0.724591 0.745313 0.953741 N\n0.224591 0.254687 0.546259 N\n0.275409 0.254687 0.046259 N\n0.775409 0.745313 0.453741 N\n0.721275 0.829975 0.861066 N\n0.221275 0.170025 0.638934 N\n0.278725 0.170025 0.138934 N\n0.778725 0.829975 0.361066 N\n0.634484 0.836964 0.130392 N\n0.134484 0.163036 0.369608 N\n0.365516 0.163036 0.869608 N\n0.865516 0.836964 0.630392 N\n0.676598 0.063442 0.099981 N\n0.176598 0.936558 0.400019 N\n0.323402 0.936558 0.900019 N\n0.823402 0.063442 0.599981 N\n0.290623 0.624510 0.038860 N\n0.790623 0.375490 0.461140 N\n0.709377 0.375490 0.961140 N\n0.209377 0.624510 0.538860 N\n0.139739 0.762691 0.097810 N\n0.639739 0.237309 0.402190 N\n0.860261 0.237309 0.902190 N\n0.360261 0.762691 0.597810 N\n0.204023 0.493025 0.345028 N\n0.704023 0.506975 0.154972 N\n0.795977 0.506975 0.654972 N\n0.295977 0.493025 0.845028 N\n0.410217 0.581193 0.407301 N\n0.910217 0.418807 0.092699 N\n0.589783 0.418807 0.592699 N\n0.089783 0.581193 0.907301 N\n0.985597 0.178221 0.763501 N\n0.485597 0.821779 0.736499 N\n0.014403 0.821779 0.236499 N\n0.514403 0.178221 0.263501 N\n0.664396 0.179502 0.753149 N\n0.164396 0.820498 0.746851 N\n0.335604 0.820498 0.246851 N\n0.835604 0.179502 0.253149 N\n0.879126 0.941712 0.926754 O\n0.379126 0.058288 0.573246 O\n0.120874 0.058288 0.073246 O\n0.620874 0.941712 0.426754 O\n0.798004 0.893437 0.050954 O\n0.298004 0.106563 0.449046 O\n0.201996 0.106563 0.949046 O\n0.701996 0.893437 0.550954 O\n0.171638 0.827880 0.004725 O\n0.671638 0.172120 0.495275 O\n0.828362 0.172120 0.995275 O\n0.328362 0.827880 0.504725 O\n0.097571 0.578228 0.425198 O\n0.597571 0.421772 0.074802 O\n0.902429 0.421772 0.574802 O\n0.402429 0.578228 0.925198 O\n0.827729 0.980888 0.752615 O\n0.327729 0.019112 0.747385 O\n0.172271 0.019112 0.247385 O\n0.672271 0.980888 0.252615 O\n",
"nsites": 166,
"nelements": 6,
"elements": [
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"chemical_system": "Br-C-H-Mg-N-O",
"density": 1.527288268907696,
"density_atomic": 0.09728937142011834,
"volume": 1706.2501029344,
"volume_molar": 6.1899266817081,
"formula_full": "Mg2 H80 C20 Br4 N40 O20",
"formula_reduced": "MgH40C10Br2(N2O)10",
"formula_anonymous": "AB2C10D10E20F40",
"energy": -1025.26757969,
"energy_per_atom": -6.176310721024096,
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"is_stable": null,
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"total_magnetization": 0.1381133,
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"updated_at": "2021-11-28T01:35:39.528000Z",
"spacegroup": 14
},
{
"id": "mp-1198567",
"created_at": "2022-09-04T14:46:15.504823Z",
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0.288736 Ti\n0.654055 0.087594 0.711264 Ti\n0.654055 0.912406 0.711264 Ti\n0.846912 0.844201 0.295066 Ti\n0.846912 0.155799 0.295066 Ti\n0.153088 0.155799 0.704934 Ti\n0.153088 0.844201 0.704934 Ti\n0.976579 0.676816 0.272133 Ti\n0.976579 0.323184 0.272133 Ti\n0.023421 0.323184 0.727867 Ti\n0.023421 0.676816 0.727867 Ti\n0.983086 0.500000 0.271406 Ti\n0.016914 0.500000 0.728594 Ti\n0.004787 0.898121 0.187189 Ti\n0.004787 0.101879 0.187189 Ti\n0.995213 0.101879 0.812811 Ti\n0.995213 0.898121 0.812811 Ti\n0.015784 0.698621 0.178861 Ti\n0.015784 0.301379 0.178861 Ti\n0.984216 0.301379 0.821139 Ti\n0.984216 0.698621 0.821139 Ti\n0.011366 0.500000 0.177020 Ti\n0.988634 0.500000 0.822979 Ti\n0.499536 0.900399 0.094312 Ti\n0.499536 0.099601 0.094312 Ti\n0.500463 0.099601 0.905688 Ti\n0.500463 0.900399 0.905688 Ti\n0.503568 0.699008 0.092020 Ti\n0.503568 0.300992 0.092020 Ti\n0.496432 0.300992 0.907980 Ti\n0.496432 0.699008 0.907980 Ti\n0.504221 0.500000 0.091523 Ti\n0.495779 0.500000 0.908477 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"elements": [
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"chemical_system": "O-Sr-Ti",
"density": 2.849649615977124,
"density_atomic": 0.05023241597800492,
"volume": 3324.546445727867,
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"formula_full": "Sr25 Ti39 O103",
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"energy": -1443.98467756,
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"updated_at": "2021-11-28T01:37:28.173000Z",
"spacegroup": 10
},
{
"id": "mp-680434",
"created_at": "2022-09-04T14:47:19.717755Z",
"structure_string": "Na26 Cd141\n1.0\n10.851371 -18.795126 0.000000\n10.851371 18.795126 0.000000\n0.000000 0.000000 9.806433\nNa Cd\n26 141\ndirect\n0.241638 0.758362 0.000000 Na\n0.758362 0.241638 0.000000 Na\n0.516724 0.758362 0.000000 Na\n0.723582 0.723582 0.691450 Na\n0.575600 0.151199 0.500000 Na\n0.241638 0.483276 0.000000 Na\n0.000000 0.000000 0.823708 Na\n0.000000 0.723582 0.691450 Na\n0.424400 0.848801 0.500000 Na\n0.000000 0.000000 0.176292 Na\n0.848801 0.424400 0.500000 Na\n0.723582 0.000000 0.691450 Na\n0.575600 0.424400 0.500000 Na\n0.424400 0.575600 0.500000 Na\n0.723582 0.723582 0.308550 Na\n0.000000 0.723582 0.308550 Na\n0.758362 0.516724 0.000000 Na\n0.000000 0.276418 0.691450 Na\n0.000000 0.276418 0.308550 Na\n0.483276 0.241638 0.000000 Na\n0.276418 0.000000 0.691450 Na\n0.276418 0.000000 0.308550 Na\n0.723582 0.000000 0.308550 Na\n0.151199 0.575600 0.500000 Na\n0.276418 0.276418 0.308550 Na\n0.276418 0.276418 0.691450 Na\n0.357718 0.178859 0.243085 Cd\n0.811230 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Cd\n0.905615 0.094385 0.238369 Cd\n0.446247 0.892494 0.000000 Cd\n0.545551 0.656439 0.224029 Cd\n0.656439 0.545551 0.775971 Cd\n0.261854 0.523708 0.345330 Cd\n0.178859 0.357718 0.243085 Cd\n0.238394 0.619197 0.838742 Cd\n0.454449 0.343561 0.775971 Cd\n0.545551 0.889112 0.775971 Cd\n0.000000 0.849671 0.000000 Cd\n0.188770 0.094385 0.761631 Cd\n0.420428 0.420428 0.500000 Cd\n0.000000 0.393360 0.000000 Cd\n0.000000 0.500000 0.753802 Cd\n0.619197 0.380803 0.161258 Cd\n0.000000 0.150329 0.000000 Cd\n0.110888 0.454449 0.224029 Cd\n0.523708 0.261854 0.345330 Cd\n0.408148 0.129143 0.500000 Cd\n0.889112 0.545551 0.775971 Cd\n0.316660 0.233221 0.000000 Cd\n0.500000 0.000000 0.753802 Cd\n0.129143 0.720994 0.500000 Cd\n0.727004 0.863502 0.500000 Cd\n0.380803 0.619197 0.161258 Cd\n0.720994 0.591852 0.500000 Cd\n0.393360 0.000000 0.000000 Cd\n0.916560 0.233221 0.000000 Cd\n0.766779 0.083440 0.000000 Cd\n0.357718 0.178859 0.756915 Cd\n0.849671 0.849671 0.000000 Cd\n0.272996 0.136498 0.500000 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"elements": [
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"updated_at": "2021-11-28T01:38:07.081000Z",
"spacegroup": 191
},
{
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N\n0.202029 0.536119 0.295737 N\n0.925368 0.239867 0.430743 N\n0.425368 0.760133 0.069257 N\n0.074632 0.760133 0.569257 N\n0.574632 0.239867 0.930743 N\n0.200629 0.498736 0.873328 N\n0.700629 0.501264 0.626672 N\n0.799371 0.501264 0.126672 N\n0.299371 0.498736 0.373328 N\n0.580503 0.827525 0.884744 O\n0.080503 0.172475 0.615256 O\n0.419497 0.172475 0.115256 O\n0.919497 0.827525 0.384744 O\n0.827225 0.910246 0.798424 O\n0.327225 0.089754 0.701576 O\n0.172775 0.089754 0.201576 O\n0.672775 0.910246 0.298424 O\n0.712475 0.733541 0.813892 O\n0.212475 0.266459 0.686108 O\n0.287525 0.266459 0.186108 O\n0.787525 0.733541 0.313892 O\n0.834180 0.723936 0.948325 O\n0.334180 0.276064 0.551675 O\n0.165820 0.276064 0.051675 O\n0.665820 0.723936 0.448325 O\n0.060624 0.935740 0.677804 O\n0.560624 0.064260 0.822196 O\n0.939376 0.064260 0.322196 O\n0.439376 0.935740 0.177804 O\n0.916622 0.625656 0.748062 O\n0.416622 0.374344 0.751938 O\n0.083378 0.374344 0.251938 O\n0.583378 0.625656 0.248062 O\n0.163381 0.690647 0.941212 O\n0.663381 0.309353 0.558788 O\n0.836619 0.309353 0.058788 O\n0.336619 0.690647 0.441212 O\n0.649045 0.495248 0.945273 O\n0.149045 0.504752 0.554727 O\n0.350955 0.504752 0.054727 O\n0.850955 0.495248 0.445273 O\n",
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"density": 1.8088701961800298,
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"volume_molar": 5.843821355664158,
"formula_full": "Cu4 H80 C8 S12 N32 O32",
"formula_reduced": "CuH20C2S3(NO)8",
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"energy": -955.44592005,
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"updated_at": "2021-11-28T01:38:03.174000Z",
"spacegroup": 14
},
{
"id": "mp-729560",
"created_at": "2022-09-04T14:47:23.371952Z",
"structure_string": "Sr40 P24 Br2 O96 F6\n1.0\n4.954719 -8.581825 0.000000\n4.954719 8.581825 0.000000\n0.000000 0.000000 29.416268\nSr P Br O F\n40 24 2 96 6\ndirect\n0.259804 0.988148 0.062612 Sr\n0.242979 0.991765 0.561644 Sr\n0.238646 0.993020 0.313421 Sr\n0.243220 0.991745 0.811693 Sr\n0.011852 0.271656 0.062612 Sr\n0.006980 0.245625 0.313421 Sr\n0.008235 0.251214 0.561644 Sr\n0.008255 0.251475 0.811693 Sr\n0.333333 0.666667 0.126433 Sr\n0.333333 0.666667 0.375170 Sr\n0.333333 0.666667 0.250850 Sr\n0.333333 0.666667 0.624744 Sr\n0.333333 0.666667 0.499312 Sr\n0.333333 0.666667 0.874722 Sr\n0.333333 0.666667 0.749136 Sr\n0.333333 0.666667 0.999426 Sr\n0.266497 0.254615 0.187232 Sr\n0.249778 0.241635 0.436470 Sr\n0.251465 0.243218 0.686688 Sr\n0.251052 0.242895 0.937055 Sr\n0.728344 0.740196 0.062612 Sr\n0.748525 0.756780 0.811693 Sr\n0.754375 0.761354 0.313421 Sr\n0.748786 0.757021 0.561644 Sr\n0.666667 0.333333 0.997697 Sr\n0.666667 0.333333 0.124466 Sr\n0.666667 0.333333 0.251960 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},
{
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"elements": [
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{
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},
{
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}