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{
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{
"id": "mp-5798",
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"structure_string": "Al6 C3 N2\n1.0\n13.540445 -1.637955 0.000000\n13.540445 1.637955 0.000000\n13.342306 0.000000 2.830094\nAl C N\n6 3 2\ndirect\n0.308369 0.308369 0.308369 Al\n0.912419 0.912419 0.912419 Al\n0.189114 0.189114 0.189114 Al\n0.810886 0.810886 0.810886 Al\n0.087581 0.087581 0.087581 Al\n0.691631 0.691631 0.691631 Al\n0.000000 0.000000 0.000000 C\n0.134579 0.134579 0.134579 C\n0.865421 0.865421 0.865421 C\n0.736082 0.736082 0.736082 N\n0.263918 0.263918 0.263918 N\n",
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{
"id": "mp-1199541",
"created_at": "2022-09-04T14:42:57.485478Z",
"structure_string": "Na4 B20 Pb4 O36\n1.0\n13.180391 0.000000 0.000000\n0.000000 6.598448 0.000000\n0.000000 2.248099 8.398129\nNa B Pb O\n4 20 4 36\ndirect\n0.411524 0.465741 0.868127 Na\n0.911524 0.534259 0.631873 Na\n0.588476 0.534259 0.131873 Na\n0.088476 0.465741 0.368127 Na\n0.253583 0.416977 0.620705 B\n0.753583 0.583023 0.879295 B\n0.746417 0.583023 0.379295 B\n0.246417 0.416977 0.120705 B\n0.062547 0.913364 0.367599 B\n0.562547 0.086636 0.132401 B\n0.937453 0.086636 0.632401 B\n0.437453 0.913364 0.867599 B\n0.388570 0.163231 0.229284 B\n0.888570 0.836769 0.270716 B\n0.611430 0.836769 0.770716 B\n0.111430 0.163231 0.729284 B\n0.651089 0.547528 0.643138 B\n0.151089 0.452472 0.856862 B\n0.348911 0.452472 0.356862 B\n0.848911 0.547528 0.143138 B\n0.551242 0.208378 0.750552 B\n0.051242 0.791622 0.749448 B\n0.448758 0.791622 0.249448 B\n0.948758 0.208378 0.250552 B\n0.288742 0.909839 0.557782 Pb\n0.788742 0.090161 0.942218 Pb\n0.711258 0.090161 0.442218 Pb\n0.211258 0.909839 0.057782 Pb\n0.242815 0.508032 0.746652 O\n0.742815 0.491968 0.753348 O\n0.757185 0.491968 0.253348 O\n0.257185 0.508032 0.246652 O\n0.152520 0.837135 0.427769 O\n0.652520 0.162865 0.072231 O\n0.847480 0.162865 0.572231 O\n0.347480 0.837135 0.927769 O\n0.372654 0.231182 0.373553 O\n0.872654 0.768818 0.126447 O\n0.627346 0.768818 0.626447 O\n0.127346 0.231182 0.873553 O\n0.563283 0.418023 0.717039 O\n0.063283 0.581977 0.782961 O\n0.436717 0.581977 0.282961 O\n0.936717 0.418023 0.217039 O\n0.191928 0.252435 0.606058 O\n0.691928 0.747565 0.893942 O\n0.808072 0.747565 0.393942 O\n0.308072 0.252435 0.106058 O\n0.625076 0.070335 0.726582 O\n0.125076 0.929665 0.773418 O\n0.374924 0.929665 0.273418 O\n0.874924 0.070335 0.226582 O\n0.487750 0.224994 0.153287 O\n0.987750 0.775006 0.346713 O\n0.512250 0.775006 0.846713 O\n0.012250 0.224994 0.653287 O\n0.457593 0.130607 0.817265 O\n0.957593 0.869393 0.682735 O\n0.542407 0.869393 0.182735 O\n0.042407 0.130607 0.317265 O\n0.326184 0.500331 0.509847 O\n0.826184 0.499669 0.990153 O\n0.673816 0.499669 0.490153 O\n0.173816 0.500331 0.009847 O\n",
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"elements": [
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],
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"density": 3.8944223209638196,
"density_atomic": 0.08762486062228601,
"volume": 730.3863258154228,
"volume_molar": 6.872639473812027,
"formula_full": "Na4 B20 Pb4 O36",
"formula_reduced": "NaB5PbO9",
"formula_anonymous": "ABC5D9",
"energy": -503.30725974,
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"updated_at": "2021-11-28T01:35:57.091000Z",
"spacegroup": 14
},
{
"id": "mp-755358",
"created_at": "2022-09-04T14:42:22.825871Z",
"structure_string": "Lu2 Al2 O6\n1.0\n1.694796 -2.935474 0.000000\n1.694796 2.935474 0.000000\n0.000000 0.000000 11.469327\nLu Al O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.089863 O\n0.333333 0.666667 0.410137 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.666667 0.333333 0.910137 O\n0.666667 0.333333 0.589863 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 7.273827011470189,
"density_atomic": 0.08762668876468657,
"volume": 114.12048248056117,
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"formula_full": "Lu2 Al2 O6",
"formula_reduced": "LuAlO3",
"formula_anonymous": "ABC3",
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{
"id": "mp-781611",
"created_at": "2022-09-04T14:40:42.549981Z",
"structure_string": "Li8 Fe4 C8 S2 O32\n1.0\n0.000000 6.646523 7.105416\n6.524421 0.000000 7.105416\n6.524421 6.646523 0.000000\nLi Fe C S O\n8 4 8 2 32\ndirect\n0.952459 0.547541 0.952459 Li\n0.545797 0.954203 0.954203 Li\n0.295797 0.704203 0.704203 Li\n0.702459 0.297541 0.702459 Li\n0.547541 0.952459 0.547541 Li\n0.954203 0.545797 0.545797 Li\n0.704203 0.295797 0.295797 Li\n0.297541 0.702459 0.297541 Li\n0.125000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.917055 0.910349 0.894274 C\n0.339651 0.332945 0.971678 C\n0.894274 0.278322 0.917055 C\n0.278322 0.894274 0.910349 C\n0.971678 0.355726 0.339651 C\n0.355726 0.971678 0.332945 C\n0.910349 0.917055 0.278322 C\n0.332945 0.339651 0.355726 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.936981 0.765737 0.014457 O\n0.307751 0.578401 0.557954 O\n0.044133 0.928788 0.757692 O\n0.321212 0.205867 0.980612 O\n0.757692 0.269388 0.044133 O\n0.212892 0.483374 0.966136 O\n0.557954 0.555894 0.307751 O\n0.578401 0.307751 0.555894 O\n0.337598 0.966136 0.483374 O\n0.269388 0.757692 0.928788 O\n0.484263 0.313019 0.967175 O\n0.555894 0.557954 0.578401 O\n0.014457 0.282825 0.936981 O\n0.282825 0.014457 0.765737 O\n0.766626 0.037108 0.912402 O\n0.966136 0.337598 0.212892 O\n0.283864 0.912402 0.037108 O\n0.483374 0.212892 0.337598 O\n0.967175 0.235543 0.484263 O\n0.235543 0.967175 0.313019 O\n0.694106 0.692046 0.671599 O\n0.765737 0.936981 0.282825 O\n0.980612 0.492308 0.321212 O\n0.912402 0.283864 0.766626 O\n0.671599 0.942249 0.694106 O\n0.692046 0.694106 0.942249 O\n0.037108 0.766626 0.283864 O\n0.492308 0.980612 0.205867 O\n0.928788 0.044133 0.269388 O\n0.205867 0.321212 0.492308 O\n0.942249 0.671599 0.692046 O\n0.313019 0.484263 0.235543 O\n",
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"formula_full": "Li8 Fe4 C8 S2 O32",
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"updated_at": "2021-11-28T01:35:05.634000Z",
"spacegroup": 70
},
{
"id": "mp-729170",
"created_at": "2022-09-04T14:44:13.944167Z",
"structure_string": "Li2 Mn8 P6 O24\n1.0\n6.498694 0.001695 2.167997\n-0.725087 6.454264 2.170082\n-0.026018 -0.025672 10.864408\nLi Mn P O\n2 8 6 24\ndirect\n0.497697 0.497582 0.004056 Li\n0.248151 0.743448 0.502646 Li\n0.636605 0.125402 0.250691 Mn\n0.374777 0.364387 0.750792 Mn\n0.981400 0.479980 0.040372 Mn\n0.230167 0.230593 0.539077 Mn\n0.519792 0.019869 0.961502 Mn\n0.767270 0.769756 0.462884 Mn\n0.110211 0.626045 0.251179 Mn\n0.874756 0.889589 0.750635 Mn\n0.749172 0.251830 0.500703 P\n0.874400 0.475431 0.751657 P\n0.374251 0.779808 0.749900 P\n0.524498 0.625747 0.250505 P\n0.221972 0.125112 0.250709 P\n0.000327 0.000935 0.000605 P\n0.468081 0.700563 0.623392 O\n0.624950 0.790694 0.288840 O\n0.082860 0.920804 0.291473 O\n0.320863 0.531202 0.378099 O\n0.210864 0.919479 0.709561 O\n0.904287 0.680466 0.625155 O\n0.301766 0.094272 0.376719 O\n0.279014 0.575971 0.876774 O\n0.425453 0.156645 0.123382 O\n0.228722 0.095690 0.917957 O\n0.844882 0.552860 0.878351 O\n0.011838 0.771731 0.082429 O\n0.520580 0.263669 0.582993 O\n0.842581 0.480458 0.418054 O\n0.662633 0.461204 0.210614 O\n0.539523 0.879377 0.788532 O\n0.895523 0.158327 0.583436 O\n0.670464 0.337278 0.791630 O\n0.738169 0.104973 0.418033 O\n0.445229 0.720030 0.124135 O\n0.079163 0.378057 0.710115 O\n0.906200 0.145720 0.084351 O\n0.122869 0.328905 0.211673 O\n0.854121 0.991222 0.917534 O\n",
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"formula_full": "Li2 Mn8 P6 O24",
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"spacegroup": 43
},
{
"id": "mp-1196255",
"created_at": "2022-09-04T14:45:59.636116Z",
"structure_string": "Gd4 H24 C8 Cl4 O28\n1.0\n5.940157 0.000000 0.000000\n0.000000 16.315819 0.000000\n-3.929878 0.000000 8.006869\nGd H C Cl O\n4 24 8 4 28\ndirect\n0.196030 0.896905 0.666307 Gd\n0.196030 0.603095 0.166307 Gd\n0.803970 0.103095 0.333693 Gd\n0.803970 0.396905 0.833693 Gd\n0.167815 0.828527 0.990757 H\n0.167815 0.671473 0.490757 H\n0.832185 0.171473 0.009243 H\n0.832185 0.328527 0.509243 H\n0.909459 0.875689 0.890526 H\n0.909459 0.624311 0.390526 H\n0.090541 0.124311 0.109474 H\n0.090541 0.375689 0.609474 H\n0.744288 0.783888 0.452953 H\n0.744288 0.716112 0.952953 H\n0.255712 0.216112 0.547047 H\n0.255712 0.283888 0.047047 H\n0.747038 0.796726 0.627407 H\n0.747038 0.703274 0.127407 H\n0.252962 0.203274 0.372593 H\n0.252962 0.296726 0.872593 H\n0.179661 0.822918 0.331823 H\n0.179661 0.677082 0.831823 H\n0.820339 0.177082 0.668177 H\n0.820339 0.322918 0.168177 H\n0.967155 0.891741 0.288948 H\n0.967155 0.608259 0.788948 H\n0.032845 0.108259 0.711052 H\n0.032845 0.391741 0.211052 H\n0.400798 0.034644 0.966492 C\n0.400798 0.465356 0.466492 C\n0.599202 0.965356 0.033508 C\n0.599202 0.534644 0.533508 C\n0.607369 0.969468 0.545220 C\n0.607369 0.530532 0.045220 C\n0.392631 0.030532 0.454780 C\n0.392631 0.469468 0.954780 C\n0.415050 0.738896 0.716106 Cl\n0.415050 0.761104 0.216106 Cl\n0.584950 0.261104 0.283894 Cl\n0.584950 0.238896 0.783894 Cl\n0.230636 0.026268 0.817579 O\n0.230636 0.473732 0.317579 O\n0.769364 0.973732 0.182421 O\n0.769364 0.526268 0.682421 O\n0.422166 0.093548 0.063423 O\n0.422166 0.406452 0.563423 O\n0.577834 0.906452 0.936577 O\n0.577834 0.593548 0.436577 O\n0.578007 0.917595 0.639565 O\n0.578007 0.582405 0.139565 O\n0.421993 0.082405 0.360435 O\n0.421993 0.417595 0.860435 O\n0.799306 0.976509 0.517719 O\n0.799306 0.523491 0.017719 O\n0.200694 0.023491 0.482281 O\n0.200694 0.476509 0.982281 O\n0.073395 0.864333 0.893470 O\n0.073395 0.635667 0.393470 O\n0.926605 0.135667 0.106530 O\n0.926605 0.364333 0.606530 O\n0.856777 0.794711 0.571682 O\n0.856777 0.705289 0.071682 O\n0.143223 0.205289 0.428318 O\n0.143223 0.294711 0.928318 O\n0.085806 0.855325 0.378551 O\n0.085806 0.644675 0.878551 O\n0.914194 0.144675 0.621449 O\n0.914194 0.355325 0.121449 O\n",
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"formula_full": "Gd4 H24 C8 Cl4 O28",
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{
"id": "mp-16349",
"created_at": "2022-09-04T14:39:20.129892Z",
"structure_string": "Li1 Ni2 Ge1\n1.0\n0.000000 2.836587 2.836587\n2.836587 0.000000 2.836587\n2.836587 2.836587 0.000000\nLi Ni Ge\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Ge\n",
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{
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{
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{
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{
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}