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{
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{
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{
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{
"id": "mp-1098251",
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"structure_string": "Na1 Mg6 W1\n1.0\n6.219792 0.000000 0.000000\n0.000000 6.219792 0.000000\n0.000000 0.000000 4.392202\nNa Mg W\n1 6 1\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.728081 0.271919 0.000000 Mg\n0.271919 0.728081 0.000000 Mg\n0.728081 0.728081 0.000000 Mg\n0.271919 0.271919 0.000000 Mg\n0.500000 0.500000 0.500000 W\n",
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"formula_full": "Na1 Mg6 W1",
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{
"id": "mp-1182068",
"created_at": "2022-09-04T14:47:58.591997Z",
"structure_string": "Ca12 Co4 O24\n1.0\n6.365925 0.248659 -0.044730\n0.189857 6.651481 6.348641\n0.282990 -6.098090 6.382435\nCa Co O\n12 4 24\ndirect\n0.101517 0.576300 0.823646 Ca\n0.105609 0.073458 0.323025 Ca\n0.749374 0.250133 0.853802 Ca\n0.750530 0.749831 0.353750 Ca\n0.601616 0.576177 0.676422 Ca\n0.605646 0.073406 0.176976 Ca\n0.898445 0.423667 0.176374 Ca\n0.894421 0.926576 0.676965 Ca\n0.250728 0.749871 0.146214 Ca\n0.249376 0.250120 0.646230 Ca\n0.398380 0.423800 0.323570 Ca\n0.394391 0.926609 0.823001 Ca\n0.999898 0.499940 0.499996 Co\n0.500125 0.500053 0.000012 Co\n0.000015 0.000114 0.000005 Co\n0.499860 0.999917 0.500008 Co\n0.776266 0.501032 0.927945 O\n0.777061 0.003873 0.427660 O\n0.723646 0.498820 0.427843 O\n0.723178 0.996303 0.927809 O\n0.577743 0.602728 0.171392 O\n0.575767 0.104795 0.672875 O\n0.567743 0.325355 0.100911 O\n0.566671 0.828300 0.600550 O\n0.933295 0.171742 0.100813 O\n0.931965 0.674630 0.600863 O\n0.421948 0.397230 0.828679 O\n0.424302 0.895188 0.326964 O\n0.432181 0.674640 0.899004 O\n0.433364 0.171688 0.399397 O\n0.922279 0.397279 0.671321 O\n0.924106 0.895058 0.172840 O\n0.077960 0.602767 0.328747 O\n0.075884 0.104887 0.827239 O\n0.276483 0.501231 0.572208 O\n0.276886 0.003752 0.072163 O\n0.066619 0.828186 0.899342 O\n0.068145 0.325408 0.399074 O\n0.223583 0.498913 0.072116 O\n0.222991 0.996223 0.572248 O\n",
"nsites": 40,
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"elements": [
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"O"
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"density": 3.535260010043693,
"density_atomic": 0.07737154840937242,
"volume": 516.9859053144475,
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"formula_full": "Ca12 Co4 O24",
"formula_reduced": "Ca3CoO6",
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{
"id": "mp-1208823",
"created_at": "2022-09-04T14:47:58.593711Z",
"structure_string": "Sr8 Ga8 F40\n1.0\n-7.330498 7.330498 3.726648\n7.330498 -7.330498 3.726648\n7.330498 7.330498 -3.726648\nSr Ga F\n8 8 40\ndirect\n0.930826 0.204392 0.175804 Sr\n0.028589 0.755022 0.824196 Sr\n0.204392 0.028589 0.273567 Sr\n0.755022 0.930826 0.726433 Sr\n0.725103 0.410081 0.181068 Sr\n0.229012 0.544035 0.818932 Sr\n0.410081 0.229012 0.684977 Sr\n0.544035 0.725103 0.315023 Sr\n0.717268 0.717268 0.000000 Ga\n0.646989 0.164481 0.852041 Ga\n0.312440 0.794948 0.147959 Ga\n0.164481 0.312440 0.517492 Ga\n0.794948 0.646989 0.482508 Ga\n0.219169 0.219169 0.000000 Ga\n0.972057 0.472057 0.500000 Ga\n0.472057 0.972057 0.500000 Ga\n0.515086 0.904245 0.812476 F\n0.091769 0.702610 0.187524 F\n0.904245 0.091769 0.389160 F\n0.702610 0.515086 0.610840 F\n0.722034 0.222034 0.500000 F\n0.222034 0.722034 0.500000 F\n0.467528 0.467528 0.000000 F\n0.411345 0.069392 0.863176 F\n0.206216 0.548170 0.136824 F\n0.069392 0.206216 0.658046 F\n0.548170 0.411345 0.341954 F\n0.756263 0.244204 0.032662 F\n0.211542 0.723601 0.967338 F\n0.244204 0.211542 0.487941 F\n0.723601 0.756263 0.512059 F\n0.555605 0.905159 0.141786 F\n0.763373 0.413819 0.858214 F\n0.905159 0.763373 0.349554 F\n0.413819 0.555605 0.650446 F\n0.968172 0.968172 0.000000 F\n0.908355 0.362830 0.320984 F\n0.041847 0.587371 0.679016 F\n0.362830 0.041847 0.454476 F\n0.587371 0.908355 0.545524 F\n0.328763 0.161539 0.075932 F\n0.085607 0.252832 0.924068 F\n0.161539 0.085607 0.832776 F\n0.252832 0.328763 0.167224 F\n0.518791 0.089533 0.668830 F\n0.420704 0.849961 0.331170 F\n0.089533 0.420704 0.570742 F\n0.849961 0.518791 0.429258 F\n0.603716 0.768326 0.918453 F\n0.849873 0.685263 0.081547 F\n0.768326 0.849873 0.164610 F\n0.685263 0.603716 0.835390 F\n0.442901 0.055420 0.195695 F\n0.859725 0.247207 0.804305 F\n0.055420 0.859725 0.612519 F\n0.247207 0.442901 0.387481 F\n",
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{
"id": "mp-1100806",
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"structure_string": "Zr8 Sc2 O19\n1.0\n2.991701 0.023893 1.902842\n-1.708715 3.634206 35.902003\n-0.731636 0.439622 34.405925\nZr Sc O\n8 2 19\ndirect\n0.007244 0.004507 0.994366 Zr\n0.000371 0.100780 0.999025 Zr\n0.998204 0.198008 0.002490 Zr\n0.996094 0.296963 0.003796 Zr\n0.994146 0.395513 0.005609 Zr\n0.992753 0.493835 0.007706 Zr\n0.982665 0.686724 0.016595 Zr\n0.988651 0.592196 0.009755 Zr\n0.012054 0.812390 0.984512 Sc\n0.979755 0.881429 0.023213 Sc\n0.245617 0.097219 0.253477 O\n0.233639 0.187590 0.265513 O\n0.261188 0.309679 0.237901 O\n0.208398 0.367232 0.290960 O\n0.267338 0.515998 0.230002 O\n0.699540 0.961497 0.798129 O\n0.772534 0.121556 0.723055 O\n0.233243 0.687158 0.266053 O\n0.797117 0.237115 0.703606 O\n0.279134 0.823564 0.220544 O\n0.742789 0.293221 0.758474 O\n0.232999 0.887161 0.266049 O\n0.778531 0.422369 0.722039 O\n0.257328 0.006496 0.241880 O\n0.750562 0.499687 0.750391 O\n0.759033 0.606560 0.741800 O\n0.764489 0.710845 0.736444 O\n0.734774 0.787279 0.765901 O\n0.774810 0.919427 0.725717 O\n",
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{
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"structure_string": "Ca28 C4 N24\n1.0\n10.599996 0.000000 0.000000\n0.000000 6.172712 0.000000\n0.000000 0.000000 12.593821\nCa C N\n28 4 24\ndirect\n0.043397 0.742216 0.985588 Ca\n0.456603 0.757784 0.485588 Ca\n0.543397 0.757784 0.014412 Ca\n0.956603 0.742216 0.514412 Ca\n0.956603 0.257784 0.014412 Ca\n0.543397 0.242216 0.514412 Ca\n0.456603 0.242216 0.985588 Ca\n0.043397 0.257784 0.485588 Ca\n0.214071 0.861919 0.623768 Ca\n0.285929 0.638081 0.123768 Ca\n0.714071 0.638081 0.376232 Ca\n0.785929 0.861919 0.876232 Ca\n0.785929 0.138081 0.376232 Ca\n0.714071 0.361919 0.876232 Ca\n0.285929 0.361919 0.623768 Ca\n0.214071 0.138081 0.123768 Ca\n0.295635 0.625838 0.867130 Ca\n0.204365 0.874162 0.367130 Ca\n0.795635 0.874162 0.132870 Ca\n0.704365 0.625838 0.632870 Ca\n0.704365 0.374162 0.132870 Ca\n0.795635 0.125838 0.632870 Ca\n0.204365 0.125838 0.867130 Ca\n0.295635 0.374162 0.367130 Ca\n0.000000 0.461457 0.750000 Ca\n0.500000 0.038543 0.250000 Ca\n0.000000 0.538543 0.250000 Ca\n0.500000 0.961457 0.750000 Ca\n0.000000 0.939586 0.750000 C\n0.500000 0.560414 0.250000 C\n0.000000 0.060414 0.250000 C\n0.500000 0.439586 0.750000 C\n0.112281 0.790115 0.789215 N\n0.387719 0.709885 0.289215 N\n0.612281 0.709885 0.210785 N\n0.887719 0.790115 0.710785 N\n0.887719 0.209885 0.210785 N\n0.612281 0.290115 0.710785 N\n0.387719 0.290115 0.789215 N\n0.112281 0.209885 0.289215 N\n0.166954 0.588448 0.499193 N\n0.333046 0.911552 0.999193 N\n0.666954 0.911552 0.500807 N\n0.833046 0.588448 0.000807 N\n0.833046 0.411552 0.500807 N\n0.666954 0.088448 0.000807 N\n0.333046 0.088448 0.499193 N\n0.166954 0.411552 0.999193 N\n0.464079 0.583223 0.655725 N\n0.035921 0.916777 0.155725 N\n0.964079 0.916777 0.344275 N\n0.535921 0.583223 0.844275 N\n0.535921 0.416777 0.344275 N\n0.964079 0.083223 0.844275 N\n0.035921 0.083223 0.655725 N\n0.464079 0.416777 0.155725 N\n",
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{
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"structure_string": "H20 Br4 O8\n1.0\n4.157569 0.000000 0.000000\n-1.622912 6.845363 0.000000\n-0.115759 -0.096665 12.581216\nH Br O\n20 4 8\ndirect\n0.749287 0.574367 0.677814 H\n0.463317 0.657019 0.593944 H\n0.418364 0.416025 0.639040 H\n0.240478 0.923474 0.175136 H\n0.568182 0.084661 0.136897 H\n0.526902 0.842009 0.095501 H\n0.245244 0.424552 0.321350 H\n0.577113 0.584659 0.362558 H\n0.525079 0.345356 0.404928 H\n0.415188 0.928458 0.869779 H\n0.710722 0.087014 0.813818 H\n0.302259 0.903915 0.606196 H\n0.223835 0.800073 0.491547 H\n0.693189 0.591094 0.107641 H\n0.776349 0.698031 0.996277 H\n0.711325 0.097558 0.392812 H\n0.772436 0.196394 0.508654 H\n0.294897 0.421594 0.895655 H\n0.169004 0.291637 0.997638 H\n0.457978 0.176746 0.905615 H\n0.044049 0.662200 0.838837 Br\n0.963369 0.841590 0.337347 Br\n0.933327 0.338940 0.169394 Br\n0.024532 0.156949 0.667001 Br\n0.590312 0.535918 0.617361 O\n0.396611 0.961477 0.114886 O\n0.401876 0.464150 0.382961 O\n0.585293 0.055393 0.881810 O\n0.295032 0.782165 0.565806 O\n0.698831 0.714656 0.068844 O\n0.679146 0.208362 0.436839 O\n0.342414 0.318129 0.942785 O\n",
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"elements": [
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"formula_full": "H20 Br4 O8",
"formula_reduced": "H5BrO2",
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"updated_at": "2021-11-28T01:38:25.442000Z",
"spacegroup": 1
},
{
"id": "mp-1017493",
"created_at": "2022-09-04T14:47:58.608332Z",
"structure_string": "Ce2 Mg12 Si2\n1.0\n4.898757 0.000000 0.000000\n0.000000 5.865030 0.000000\n0.000000 0.000000 12.972206\nCe Mg Si\n2 12 2\ndirect\n0.500000 0.500000 0.694599 Ce\n0.500000 0.000000 0.194599 Ce\n0.500000 0.753031 0.938330 Mg\n0.500000 0.246969 0.938330 Mg\n0.000000 0.250770 0.573836 Mg\n0.000000 0.749230 0.573836 Mg\n0.000000 0.500000 0.855127 Mg\n0.000000 0.000000 0.791389 Mg\n0.500000 0.253031 0.438330 Mg\n0.500000 0.746969 0.438330 Mg\n0.000000 0.750770 0.073836 Mg\n0.000000 0.249230 0.073836 Mg\n0.000000 0.000000 0.355127 Mg\n0.000000 0.500000 0.291389 Mg\n0.500000 0.000000 0.634549 Si\n0.500000 0.500000 0.134549 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ce-Mg-Si",
"density": 2.7982230847795773,
"density_atomic": 0.04292892477410062,
"volume": 372.70907865022826,
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"formula_full": "Ce2 Mg12 Si2",
"formula_reduced": "CeMg6Si",
"formula_anonymous": "ABC6",
"energy": -41.74134304,
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"updated_at": "2021-11-28T01:38:29.946000Z",
"spacegroup": 38
},
{
"id": "mp-626504",
"created_at": "2022-09-04T14:47:58.619953Z",
"structure_string": "Al2 H6 O6\n1.0\n4.859768 0.000000 0.000000\n0.049302 5.041942 0.000000\n0.070911 2.466643 4.501402\nAl H O\n2 6 6\ndirect\n0.986917 0.348354 0.332220 Al\n0.987793 0.680513 0.675937 Al\n0.587065 0.604870 0.415089 H\n0.723222 0.206099 0.006591 H\n0.589260 0.009568 0.577007 H\n0.283025 0.213728 0.774481 H\n0.395022 0.568308 0.002301 H\n0.179070 0.965912 0.203732 H\n0.784094 0.644772 0.378522 O\n0.766992 0.395053 0.005405 O\n0.777777 0.018067 0.635240 O\n0.212821 0.397236 0.609005 O\n0.206494 0.644284 0.998844 O\n0.203255 0.007968 0.368912 O\n",
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"elements": [
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"O"
],
"chemical_system": "Al-H-O",
"density": 2.3487258475151296,
"density_atomic": 0.12693075217842786,
"volume": 110.296360493634,
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"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
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"updated_at": "2021-11-28T01:38:24.354000Z",
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{
"id": "mp-1095076",
"created_at": "2022-09-04T14:47:58.769532Z",
"structure_string": "Ta4 Fe2 B4\n1.0\n5.721419 0.000000 0.000000\n0.000000 5.721419 0.000000\n0.000000 0.000000 3.413859\nTa Fe B\n4 2 4\ndirect\n0.679827 0.179827 0.500000 Ta\n0.320173 0.820173 0.500000 Ta\n0.179827 0.320173 0.500000 Ta\n0.820173 0.679827 0.500000 Ta\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.115608 0.615608 0.000000 B\n0.884392 0.384392 0.000000 B\n0.615608 0.884392 0.000000 B\n0.384392 0.115608 0.000000 B\n",
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"formula_full": "Ta4 Fe2 B4",
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]
}