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{
"id": "mp-1208808",
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"structure_string": "Sr4 Li2 Te2 O12\n1.0\n0.000000 -5.679665 0.000000\n-4.640904 0.000000 3.273589\n-4.641786 0.000000 -6.601427\nSr Li Te O\n4 2 2 12\ndirect\n0.500985 0.002280 0.749944 Sr\n0.499015 0.997720 0.250056 Sr\n0.000985 0.497720 0.750056 Sr\n0.999015 0.502280 0.249944 Sr\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.776449 0.743187 0.995883 O\n0.223551 0.256813 0.004117 O\n0.276449 0.756813 0.504117 O\n0.723551 0.243187 0.495883 O\n0.256406 0.776077 0.996713 O\n0.743594 0.223923 0.003287 O\n0.756406 0.723923 0.503287 O\n0.243594 0.276077 0.496713 O\n0.999897 0.008689 0.760559 O\n0.000103 0.991311 0.239441 O\n0.499897 0.491311 0.739441 O\n0.500103 0.508689 0.260559 O\n",
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"spacegroup": 128
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{
"id": "mp-1110675",
"created_at": "2022-09-04T14:43:58.519374Z",
"structure_string": "K2 Rb1 Bi1 F6\n1.0\n0.000000 4.920911 4.920911\n4.920911 0.000000 4.920911\n4.920911 4.920911 0.000000\nK Rb Bi F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.769726 0.230274 0.230274 F\n0.230274 0.230274 0.769726 F\n0.230274 0.769726 0.769726 F\n0.230274 0.769726 0.230274 F\n0.769726 0.230274 0.769726 F\n0.769726 0.769726 0.230274 F\n",
"nsites": 10,
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"spacegroup": 225
},
{
"id": "mp-6599",
"created_at": "2022-09-04T14:43:58.543104Z",
"structure_string": "K2 Nb2 Cu4 Se8\n1.0\n2.863691 -9.614588 0.000000\n2.863691 9.614588 0.000000\n0.000000 0.000000 7.793591\nK Nb Cu Se\n2 2 4 8\ndirect\n0.923706 0.556137 0.250000 K\n0.556137 0.923706 0.750000 K\n0.608730 0.390683 0.750000 Nb\n0.390683 0.608730 0.250000 Nb\n0.106665 0.893513 0.750000 Cu\n0.893513 0.106665 0.250000 Cu\n0.483730 0.483730 0.500000 Cu\n0.483730 0.483730 0.000000 Cu\n0.749260 0.743251 0.750000 Se\n0.143998 0.357598 0.505609 Se\n0.541046 0.962418 0.250000 Se\n0.743251 0.749260 0.250000 Se\n0.962418 0.541046 0.750000 Se\n0.143998 0.357598 0.994391 Se\n0.357598 0.143998 0.005609 Se\n0.357598 0.143998 0.494391 Se\n",
"nsites": 16,
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"elements": [
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"Nb",
"Cu",
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],
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"density": 4.4491256408113,
"density_atomic": 0.03728168587490368,
"volume": 429.16514166464947,
"volume_molar": 16.153080577436622,
"formula_full": "K2 Nb2 Cu4 Se8",
"formula_reduced": "KNb(CuSe2)2",
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"energy": -82.26728636,
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"spacegroup": 40
},
{
"id": "mp-1221304",
"created_at": "2022-09-04T14:43:58.571634Z",
"structure_string": "Na6 Al6 Si6 O32\n1.0\n6.334605 -6.387534 0.000000\n6.334605 6.387534 0.000000\n-0.106300 0.000000 8.995360\nNa Al Si O\n6 6 6 32\ndirect\n0.316979 0.679910 0.320007 Na\n0.679910 0.320007 0.316979 Na\n0.320007 0.316979 0.679910 Na\n0.179910 0.816979 0.820007 Na\n0.820007 0.179910 0.816979 Na\n0.816979 0.820007 0.179910 Na\n0.995055 0.751735 0.502916 Al\n0.502916 0.995055 0.751735 Al\n0.751735 0.502916 0.995055 Al\n0.495055 0.002916 0.251735 Al\n0.251735 0.495055 0.002916 Al\n0.002916 0.251735 0.495055 Al\n0.500192 0.750020 0.001215 Si\n0.001215 0.500192 0.750020 Si\n0.750020 0.001215 0.500192 Si\n0.000192 0.501215 0.250020 Si\n0.250020 0.000192 0.501215 Si\n0.501215 0.250020 0.000192 Si\n0.947615 0.641110 0.653288 O\n0.653288 0.947615 0.641110 O\n0.641110 0.653288 0.947615 O\n0.058372 0.640093 0.355106 O\n0.350398 0.936065 0.363897 O\n0.363908 0.646730 0.062521 O\n0.936065 0.363897 0.350398 O\n0.646730 0.062521 0.363908 O\n0.640093 0.355106 0.058372 O\n0.062521 0.363908 0.646730 O\n0.355106 0.058372 0.640093 O\n0.363897 0.350398 0.936065 O\n0.436065 0.850398 0.863897 O\n0.146730 0.863908 0.562521 O\n0.140093 0.558372 0.855106 O\n0.562521 0.146730 0.863908 O\n0.855106 0.140093 0.558372 O\n0.863897 0.436065 0.850398 O\n0.447615 0.153288 0.141110 O\n0.153288 0.141110 0.447615 O\n0.141110 0.447615 0.153288 O\n0.558372 0.855106 0.140093 O\n0.850398 0.863897 0.436065 O\n0.863908 0.562521 0.146730 O\n0.935366 0.935366 0.935366 O\n0.072325 0.911497 0.072879 O\n0.911497 0.072879 0.072325 O\n0.072879 0.072325 0.911497 O\n0.411497 0.572325 0.572879 O\n0.572879 0.411497 0.572325 O\n0.435366 0.435366 0.435366 O\n0.572325 0.572879 0.411497 O\n",
"nsites": 50,
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"elements": [
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"Si",
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],
"chemical_system": "Al-Na-O-Si",
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"density_atomic": 0.06868607437975803,
"volume": 727.9495946085854,
"volume_molar": 8.767629849835677,
"formula_full": "Na6 Al6 Si6 O32",
"formula_reduced": "Na3Al3Si3O16",
"formula_anonymous": "A3B3C3D16",
"energy": -342.99079179999995,
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"updated_at": "2021-11-28T01:36:10.688000Z",
"spacegroup": 161
},
{
"id": "mp-1245442",
"created_at": "2022-09-04T14:43:58.584842Z",
"structure_string": "Zn2 Ge14 N20\n1.0\n6.993014 0.000000 0.154332\n0.000000 7.380235 0.000000\n-2.490620 0.000000 9.983249\nZn Ge N\n2 14 20\ndirect\n0.896551 0.912147 0.635934 Zn\n0.896551 0.087853 0.135934 Zn\n0.557003 0.981600 0.828930 Ge\n0.557003 0.018400 0.328930 Ge\n0.348553 0.016366 0.030910 Ge\n0.348553 0.983634 0.530910 Ge\n0.115750 0.397149 0.073572 Ge\n0.115750 0.602851 0.573572 Ge\n0.659946 0.366909 0.991895 Ge\n0.659946 0.633091 0.491895 Ge\n0.849495 0.619572 0.809746 Ge\n0.849495 0.380428 0.309746 Ge\n0.302890 0.631468 0.882295 Ge\n0.302890 0.368532 0.382295 Ge\n0.488078 0.368540 0.687767 Ge\n0.488078 0.631460 0.187767 Ge\n0.767222 0.859148 0.794558 N\n0.767222 0.140852 0.294558 N\n0.586036 0.124170 0.988245 N\n0.586036 0.875830 0.488245 N\n0.335765 0.875973 0.876514 N\n0.335765 0.124027 0.376514 N\n0.132614 0.147033 0.050261 N\n0.132614 0.852967 0.550261 N\n0.293642 0.516891 0.722758 N\n0.293642 0.483109 0.222758 N\n0.450625 0.123798 0.681327 N\n0.450625 0.876202 0.181327 N\n0.880513 0.391114 0.129512 N\n0.880513 0.608886 0.629512 N\n0.077539 0.578168 0.940107 N\n0.077539 0.421832 0.440107 N\n0.704948 0.414066 0.824289 N\n0.704948 0.585934 0.324289 N\n0.495131 0.543714 0.020683 N\n0.495131 0.456286 0.520683 N\n",
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"elements": [
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],
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"density": 4.576773626731212,
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"volume": 518.0731784107072,
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"formula_full": "Zn2 Ge14 N20",
"formula_reduced": "ZnGe7N10",
"formula_anonymous": "AB7C10",
"energy": -237.72162931000005,
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"spacegroup": 7
},
{
"id": "mp-759237",
"created_at": "2022-09-04T14:43:58.591489Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.323222 0.000000 0.000000\n0.029201 8.990696 0.000000\n0.345695 0.136801 9.980941\nLi Fe B O\n4 8 8 24\ndirect\n0.667062 0.989847 0.848224 Li\n0.345346 0.000349 0.096753 Li\n0.161249 0.490023 0.855831 Li\n0.358323 0.006478 0.579984 Li\n0.837144 0.826870 0.124918 Fe\n0.148362 0.835120 0.371074 Fe\n0.668041 0.653098 0.871983 Fe\n0.346340 0.665168 0.622792 Fe\n0.660449 0.324517 0.361210 Fe\n0.848023 0.181568 0.617523 Fe\n0.333401 0.343498 0.124394 Fe\n0.153731 0.163776 0.873670 Fe\n0.838904 0.840418 0.627701 B\n0.653600 0.659688 0.370602 B\n0.171564 0.831476 0.871774 B\n0.327363 0.677417 0.115347 B\n0.662453 0.328193 0.865551 B\n0.339280 0.325430 0.623704 B\n0.839105 0.159117 0.124036 B\n0.179736 0.173995 0.378581 B\n0.720421 0.978321 0.634307 O\n0.916118 0.832024 0.910014 O\n0.313686 0.957935 0.881797 O\n0.787728 0.784515 0.321376 O\n0.698051 0.714843 0.659885 O\n0.200914 0.810996 0.154676 O\n0.094541 0.829941 0.593938 O\n0.579430 0.695660 0.073869 O\n0.756191 0.522985 0.360827 O\n0.415503 0.684279 0.430332 O\n0.281143 0.697963 0.826180 O\n0.806926 0.451403 0.868892 O\n0.207532 0.547795 0.110036 O\n0.712670 0.284522 0.171658 O\n0.577547 0.305757 0.562907 O\n0.245171 0.461904 0.651860 O\n0.412526 0.323754 0.909963 O\n0.926639 0.193012 0.426753 O\n0.777187 0.195133 0.813811 O\n0.303634 0.300145 0.331141 O\n0.205443 0.193873 0.659874 O\n0.707020 0.027564 0.111087 O\n0.092291 0.165360 0.083013 O\n0.289356 0.037962 0.387664 O\n",
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{
"id": "mp-1177531",
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"structure_string": "Li24 V8 P16 O64\n1.0\n9.954267 0.000000 0.000000\n0.000000 8.637531 0.000000\n0.000000 6.972110 14.769511\nLi V P O\n24 8 16 64\ndirect\n0.401719 0.980877 0.444326 Li\n0.878066 0.619996 0.791296 Li\n0.617139 0.598102 0.718597 Li\n0.086332 0.264628 0.021065 Li\n0.102129 0.012636 0.255448 Li\n0.584350 0.249874 0.004295 Li\n0.084350 0.750126 0.495705 Li\n0.602129 0.987364 0.244552 Li\n0.586332 0.735372 0.478935 Li\n0.117139 0.401898 0.781403 Li\n0.378066 0.380004 0.708704 Li\n0.901719 0.019123 0.055674 Li\n0.098281 0.980877 0.944326 Li\n0.621934 0.619996 0.291296 Li\n0.882861 0.598102 0.218597 Li\n0.413668 0.264628 0.521065 Li\n0.397871 0.012636 0.755448 Li\n0.915650 0.249874 0.504295 Li\n0.415650 0.750126 0.995705 Li\n0.897871 0.987364 0.744552 Li\n0.913668 0.735372 0.978935 Li\n0.382861 0.401898 0.281403 Li\n0.121934 0.380004 0.208704 Li\n0.598281 0.019123 0.555674 Li\n0.851687 0.026298 0.385728 V\n0.379188 0.559721 0.859157 V\n0.879188 0.440279 0.640843 V\n0.351687 0.973702 0.114272 V\n0.648313 0.026298 0.885728 V\n0.120812 0.559721 0.359157 V\n0.620812 0.440279 0.140843 V\n0.148313 0.973702 0.614272 V\n0.847918 0.251350 0.163079 P\n0.366495 0.779025 0.635545 P\n0.845555 0.834368 0.597032 P\n0.336331 0.369483 0.087090 P\n0.836331 0.630517 0.412910 P\n0.345555 0.165632 0.902968 P\n0.866495 0.220975 0.864455 P\n0.347918 0.748650 0.336921 P\n0.652082 0.251350 0.663079 P\n0.133505 0.779025 0.135545 P\n0.654445 0.834368 0.097032 P\n0.163669 0.369483 0.587090 P\n0.663669 0.630517 0.912910 P\n0.154445 0.165632 0.402968 P\n0.633505 0.220975 0.364455 P\n0.152082 0.748650 0.836921 P\n0.057719 0.017148 0.416258 O\n0.584568 0.591535 0.841540 O\n0.764857 0.775310 0.685778 O\n0.186961 0.336526 0.110019 O\n0.358133 0.520872 0.992348 O\n0.922206 0.146106 0.256169 O\n0.749111 0.898432 0.513766 O\n0.647617 0.062908 0.342023 O\n0.160282 0.556319 0.850885 O\n0.399152 0.606891 0.720814 O\n0.919114 0.215852 0.090828 O\n0.694908 0.204149 0.166078 O\n0.480277 0.812788 0.566970 O\n0.222014 0.765938 0.600360 O\n0.930890 0.682210 0.598720 O\n0.406711 0.206044 0.090000 O\n0.906711 0.793956 0.410000 O\n0.430890 0.317790 0.901280 O\n0.722014 0.234062 0.899640 O\n0.194908 0.795851 0.333922 O\n0.980277 0.187212 0.933030 O\n0.419114 0.784148 0.409172 O\n0.899152 0.393109 0.779186 O\n0.660282 0.443681 0.649115 O\n0.147617 0.937092 0.157977 O\n0.249111 0.101568 0.986234 O\n0.422206 0.853894 0.243831 O\n0.686961 0.663474 0.389981 O\n0.858133 0.479128 0.507652 O\n0.264857 0.224690 0.814222 O\n0.557719 0.982852 0.083742 O\n0.084568 0.408465 0.658460 O\n0.915432 0.591535 0.341540 O\n0.442281 0.017148 0.916258 O\n0.735143 0.775310 0.185778 O\n0.141867 0.520872 0.492348 O\n0.313039 0.336526 0.610019 O\n0.577794 0.146106 0.756169 O\n0.750889 0.898432 0.013766 O\n0.852383 0.062908 0.842023 O\n0.339718 0.556319 0.350885 O\n0.100848 0.606891 0.220814 O\n0.580886 0.215852 0.590828 O\n0.019723 0.812788 0.066970 O\n0.805092 0.204149 0.666078 O\n0.277986 0.765938 0.100360 O\n0.569110 0.682210 0.098720 O\n0.093289 0.206044 0.590000 O\n0.593289 0.793956 0.910000 O\n0.069110 0.317790 0.401280 O\n0.777986 0.234062 0.399640 O\n0.519723 0.187212 0.433030 O\n0.305092 0.795851 0.833922 O\n0.080886 0.784148 0.909172 O\n0.600848 0.393109 0.279186 O\n0.839718 0.443681 0.149115 O\n0.352383 0.937092 0.657977 O\n0.250889 0.101568 0.486234 O\n0.077794 0.853894 0.743831 O\n0.641867 0.479128 0.007652 O\n0.813039 0.663474 0.889981 O\n0.235143 0.224690 0.314222 O\n0.415432 0.408465 0.158460 O\n0.942281 0.982852 0.583742 O\n",
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