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{
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{
"id": "mp-1177801",
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"structure_string": "Li4 V2 Cr6 O16\n1.0\n-0.000493 3.084844 -5.039717\n1.747868 -2.560588 -5.031523\n-8.821677 -2.567046 -5.035168\nLi V Cr O\n4 2 6 16\ndirect\n0.250046 0.749860 0.249990 Li\n0.750073 0.249897 0.750035 Li\n0.750021 0.749920 0.250042 Li\n0.249915 0.249959 0.750086 Li\n0.999896 0.999894 0.000182 V\n0.499921 0.500040 0.500142 V\n0.499938 0.000116 0.000036 Cr\n0.999997 0.000196 0.499832 Cr\n0.500051 0.999913 0.500076 Cr\n0.000213 0.499874 0.499862 Cr\n0.499991 0.500264 0.999716 Cr\n0.999737 0.500030 0.000140 Cr\n0.379412 0.847845 0.393572 O\n0.879372 0.347836 0.893533 O\n0.120722 0.652130 0.106433 O\n0.620801 0.152114 0.606426 O\n0.872900 0.860321 0.393856 O\n0.372724 0.360355 0.893937 O\n0.626910 0.639760 0.106139 O\n0.127071 0.139741 0.606073 O\n0.848691 0.376965 0.397500 O\n0.348666 0.877035 0.897526 O\n0.377013 0.376800 0.397556 O\n0.876818 0.876917 0.897590 O\n0.123074 0.123015 0.102489 O\n0.623307 0.622936 0.602437 O\n0.651379 0.123151 0.102417 O\n0.151341 0.623117 0.602376 O\n",
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{
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"structure_string": "K1 Rb2 Al1 Br6\n1.0\n0.000000 5.666869 5.666869\n5.666869 0.000000 5.666869\n5.666869 5.666869 0.000000\nK Rb Al Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.777164 0.222836 0.222836 Br\n0.222836 0.222836 0.777164 Br\n0.222836 0.777164 0.777164 Br\n0.222836 0.777164 0.222836 Br\n0.777164 0.222836 0.777164 Br\n0.777164 0.777164 0.222836 Br\n",
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],
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"formula_full": "K1 Rb2 Al1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -34.68026048,
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"spacegroup": 225
},
{
"id": "mp-721586",
"created_at": "2022-09-04T14:46:24.629268Z",
"structure_string": "Ba4 Si8 H24 O32\n1.0\n10.749915 0.000000 0.000000\n0.000000 7.931906 0.000000\n0.000000 0.751223 8.523359\nBa Si H O\n4 8 24 32\ndirect\n0.647412 0.796838 0.625837 Ba\n0.147412 0.203162 0.874163 Ba\n0.352588 0.203162 0.374163 Ba\n0.852588 0.796838 0.125837 Ba\n0.882464 0.510268 0.774306 Si\n0.382464 0.489732 0.725694 Si\n0.117536 0.489732 0.225694 Si\n0.617536 0.510268 0.274306 Si\n0.744956 0.299597 0.032064 Si\n0.244956 0.700403 0.467936 Si\n0.255044 0.700403 0.967936 Si\n0.755044 0.299597 0.532064 Si\n0.911797 0.881644 0.806024 H\n0.411797 0.118356 0.693976 H\n0.088203 0.118356 0.193976 H\n0.588203 0.881644 0.306024 H\n0.858794 0.065113 0.774277 H\n0.358794 0.934887 0.725723 H\n0.141206 0.934887 0.225723 H\n0.641206 0.065113 0.274277 H\n0.612571 0.004641 0.953373 H\n0.112571 0.995359 0.546627 H\n0.387429 0.995359 0.046627 H\n0.887429 0.004641 0.453373 H\n0.536676 0.834683 0.996236 H\n0.036676 0.165317 0.503764 H\n0.463324 0.165317 0.003764 H\n0.963324 0.834683 0.496236 H\n0.672490 0.183675 0.764925 H\n0.172490 0.816325 0.735075 H\n0.327510 0.816325 0.235075 H\n0.827510 0.183675 0.264925 H\n0.565957 0.413115 0.839691 H\n0.065957 0.586885 0.660309 H\n0.434043 0.586885 0.160309 H\n0.934043 0.413115 0.339691 H\n0.789790 0.465476 0.627747 O\n0.289790 0.534524 0.872253 O\n0.210210 0.534524 0.372253 O\n0.710210 0.465476 0.127747 O\n0.028452 0.484565 0.721063 O\n0.528452 0.515435 0.778937 O\n0.971548 0.515435 0.278937 O\n0.471548 0.484565 0.221063 O\n0.847009 0.694392 0.821387 O\n0.347009 0.305608 0.678613 O\n0.152991 0.305608 0.178613 O\n0.652991 0.694392 0.321387 O\n0.865536 0.357907 0.919071 O\n0.365536 0.642093 0.580929 O\n0.134464 0.642093 0.080929 O\n0.634464 0.357907 0.419071 O\n0.630331 0.234474 0.929938 O\n0.130331 0.765526 0.570062 O\n0.369669 0.765526 0.070062 O\n0.869669 0.234474 0.429938 O\n0.789220 0.144669 0.163576 O\n0.289220 0.855331 0.336424 O\n0.210780 0.855331 0.836424 O\n0.710780 0.144669 0.663576 O\n0.618032 0.879169 0.957504 O\n0.118032 0.120831 0.542496 O\n0.381968 0.120831 0.042496 O\n0.881968 0.879169 0.457504 O\n0.926537 0.002337 0.830800 O\n0.426537 0.997663 0.669200 O\n0.073463 0.997663 0.169200 O\n0.573463 0.002337 0.330800 O\n",
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"density": 2.9935131968783795,
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"volume": 726.763939165727,
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"formula_full": "Ba4 Si8 H24 O32",
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"spacegroup": 14
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{
"id": "mp-560734",
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"structure_string": "V4 H36 C12 O16\n1.0\n8.618342 0.000000 0.000000\n-3.366783 8.137459 0.000000\n-1.103415 -2.906172 9.399277\nV H C O\n4 36 12 16\ndirect\n0.972200 0.315739 0.868439 V\n0.027800 0.684261 0.131561 V\n0.132539 0.681273 0.459506 V\n0.867461 0.318727 0.540494 V\n0.685612 0.820301 0.095267 H\n0.276357 0.211761 0.080859 H\n0.534497 0.761874 0.708765 H\n0.788526 0.682428 0.646329 H\n0.442963 0.797706 0.269074 H\n0.694022 0.641995 0.237064 H\n0.417590 0.612760 0.326151 H\n0.631030 0.320482 0.055396 H\n0.731761 0.606582 0.406133 H\n0.960297 0.719560 0.785990 H\n0.211474 0.317572 0.353671 H\n0.723643 0.788239 0.919141 H\n0.419642 0.164908 0.442539 H\n0.685242 0.140985 0.004778 H\n0.580358 0.835092 0.557461 H\n0.268239 0.393418 0.593867 H\n0.557037 0.202294 0.730926 H\n0.368970 0.679518 0.944604 H\n0.771718 0.289618 0.181573 H\n0.314758 0.859015 0.995222 H\n0.467416 0.920142 0.670887 H\n0.164326 0.181107 0.612459 H\n0.305978 0.358005 0.762936 H\n0.835674 0.818893 0.387541 H\n0.008109 0.138831 0.324149 H\n0.582410 0.387240 0.673849 H\n0.104956 0.062919 0.932657 H\n0.314388 0.179699 0.904733 H\n0.895044 0.937081 0.067343 H\n0.352032 0.587254 0.141107 H\n0.465503 0.238126 0.291235 H\n0.228282 0.710382 0.818427 H\n0.647968 0.412746 0.858893 H\n0.532584 0.079858 0.329113 H\n0.039703 0.280440 0.214010 H\n0.991891 0.861169 0.675851 H\n0.639671 0.339992 0.750250 C\n0.929013 0.727340 0.677716 C\n0.790525 0.680065 0.335212 C\n0.734133 0.276638 0.068226 C\n0.070987 0.272660 0.322284 C\n0.360329 0.660008 0.249750 C\n0.781097 0.812660 0.031539 C\n0.209475 0.319935 0.664788 C\n0.265867 0.723362 0.931774 C\n0.515703 0.196890 0.376782 C\n0.484297 0.803110 0.623218 C\n0.218903 0.187340 0.968461 C\n0.140984 0.890969 0.175639 O\n0.016870 0.380612 0.417163 O\n0.198641 0.888652 0.518057 O\n0.859016 0.109031 0.824361 O\n0.825133 0.676933 0.044740 O\n0.674102 0.331815 0.458508 O\n0.809133 0.365796 0.732550 O\n0.120963 0.618979 0.976212 O\n0.325898 0.668185 0.541492 O\n0.174867 0.323067 0.955260 O\n0.801359 0.111348 0.481943 O\n0.070385 0.360254 0.699833 O\n0.190867 0.634204 0.267450 O\n0.983130 0.619388 0.582837 O\n0.929615 0.639746 0.300167 O\n0.879037 0.381021 0.023788 O\n",
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{
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"structure_string": "Zn4 Cr8 P8 O36\n1.0\n6.288390 0.000000 0.000000\n0.000000 7.391181 0.000000\n0.000000 0.000000 14.112208\nZn Cr P O\n4 8 8 36\ndirect\n0.750000 0.933566 0.776209 Zn\n0.750000 0.566434 0.276209 Zn\n0.250000 0.433566 0.723791 Zn\n0.250000 0.066434 0.223791 Zn\n0.750000 0.356713 0.877878 Cr\n0.250000 0.643287 0.122122 Cr\n0.250000 0.856713 0.622122 Cr\n0.750000 0.143287 0.377878 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.363491 0.928089 P\n0.750000 0.636509 0.071911 P\n0.750000 0.863491 0.571911 P\n0.250000 0.136509 0.428089 P\n0.750000 0.387998 0.693434 P\n0.750000 0.112002 0.193434 P\n0.250000 0.887998 0.806566 P\n0.250000 0.612002 0.306566 P\n0.039296 0.606696 0.366182 O\n0.539296 0.393304 0.633818 O\n0.960704 0.106696 0.133818 O\n0.460704 0.893304 0.866182 O\n0.960704 0.393304 0.633818 O\n0.460704 0.606696 0.366182 O\n0.039296 0.893304 0.866182 O\n0.539296 0.106696 0.133818 O\n0.250000 0.329263 0.475780 O\n0.750000 0.670737 0.524220 O\n0.750000 0.829263 0.024220 O\n0.250000 0.170737 0.975780 O\n0.750000 0.129726 0.947094 O\n0.250000 0.870274 0.052906 O\n0.250000 0.629726 0.552906 O\n0.750000 0.370274 0.447094 O\n0.750000 0.210311 0.754577 O\n0.250000 0.789689 0.245423 O\n0.250000 0.710311 0.745423 O\n0.750000 0.289689 0.254577 O\n0.437915 0.125945 0.357621 O\n0.937915 0.874055 0.642379 O\n0.562085 0.625945 0.142379 O\n0.062085 0.374055 0.857621 O\n0.562085 0.874055 0.642379 O\n0.062085 0.125945 0.357621 O\n0.437915 0.374055 0.857621 O\n0.937915 0.625945 0.142379 O\n0.750000 0.492667 0.996984 O\n0.250000 0.041609 0.732474 O\n0.250000 0.458391 0.232474 O\n0.750000 0.541609 0.767526 O\n0.750000 0.007333 0.496984 O\n0.250000 0.992667 0.503016 O\n0.250000 0.507333 0.003016 O\n0.750000 0.958391 0.267526 O\n",
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{
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