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{
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"results": [
{
"id": "mp-1283454",
"created_at": "2022-09-04T14:39:13.274282Z",
"structure_string": "Li8 Ni4 O8 F4\n1.0\n-1.407235 2.472394 -0.012602\n-2.901437 -0.049809 -0.034820\n0.345097 0.056211 28.558830\nLi Ni O F\n8 4 8 4\ndirect\n0.666831 0.666534 0.333319 Li\n0.675295 0.660203 0.833195 Li\n0.663775 0.669552 0.083749 Li\n0.667162 0.667114 0.583029 Li\n0.332490 0.339132 0.165682 Li\n0.333108 0.339292 0.665107 Li\n0.991537 0.000961 0.001737 Li\n0.001162 0.994644 0.501021 Li\n0.333492 0.329239 0.917393 Ni\n0.000228 0.001994 0.249581 Ni\n0.334105 0.330589 0.417040 Ni\n0.003148 0.999683 0.749216 Ni\n0.690967 0.622066 0.454705 O\n0.620589 0.684183 0.955074 O\n0.643092 0.710561 0.211913 O\n0.644336 0.709562 0.711488 O\n0.356733 0.293337 0.287284 O\n0.362281 0.289753 0.787010 O\n0.977300 0.039229 0.379322 O\n0.046512 0.973367 0.879659 O\n0.325719 0.336858 0.042673 F\n0.336510 0.327435 0.541969 F\n0.995916 0.007993 0.124747 F\n0.997713 0.006720 0.624087 F\n",
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"spacegroup": 1
},
{
"id": "mp-757086",
"created_at": "2022-09-04T14:39:13.274982Z",
"structure_string": "Li4 Ti2 Cr4 O12\n1.0\n2.560945 4.450725 -0.000031\n0.000040 -0.000095 10.213588\n2.574360 -4.443418 0.000051\nLi Ti Cr O\n4 2 4 12\ndirect\n0.147900 0.749999 0.500002 Li\n0.352078 0.250000 0.499995 Li\n0.647941 0.750001 0.499996 Li\n0.852043 0.250001 0.499992 Li\n0.000027 0.999998 0.000036 Ti\n0.499991 0.499997 0.999959 Ti\n0.663855 0.000002 0.327793 Cr\n0.836068 0.499988 0.672220 Cr\n0.163914 0.499976 0.327771 Cr\n0.336140 0.000020 0.672246 Cr\n0.177944 0.598911 0.999947 O\n0.322063 0.098922 0.000040 O\n0.677994 0.901092 0.000054 O\n0.822014 0.401083 0.999953 O\n0.006578 0.106469 0.336496 O\n0.993469 0.893536 0.663581 O\n0.170078 0.393534 0.663505 O\n0.493443 0.606458 0.663498 O\n0.329943 0.893542 0.336500 O\n0.506520 0.393537 0.336416 O\n0.829890 0.606465 0.336417 O\n0.670105 0.106468 0.663583 O\n",
"nsites": 22,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.7267099000364907,
"density_atomic": 0.09431984077643839,
"volume": 233.24890944361857,
"volume_molar": 6.384808021754384,
"formula_full": "Li4 Ti2 Cr4 O12",
"formula_reduced": "Li2TiCr2O6",
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"energy": -179.28238794,
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"updated_at": "2021-11-28T01:34:34.508000Z",
"spacegroup": 64
},
{
"id": "mp-772055",
"created_at": "2022-09-04T14:39:13.282969Z",
"structure_string": "Li12 Ti4 O14\n1.0\n2.898726 5.036966 0.000000\n-2.898726 5.036966 0.000000\n0.000000 1.914484 9.599731\nLi Ti O\n12 4 14\ndirect\n0.670093 0.921714 0.386774 Li\n0.921714 0.670093 0.886774 Li\n0.207064 0.921523 0.403342 Li\n0.670849 0.470958 0.389565 Li\n0.921523 0.207064 0.903342 Li\n0.470958 0.670849 0.889565 Li\n0.529042 0.329151 0.110435 Li\n0.078477 0.792936 0.096658 Li\n0.329151 0.529042 0.610435 Li\n0.792936 0.078477 0.596658 Li\n0.078286 0.329907 0.113226 Li\n0.329907 0.078286 0.613226 Li\n0.571535 0.796370 0.130932 Ti\n0.796370 0.571535 0.630932 Ti\n0.203630 0.428465 0.369068 Ti\n0.428465 0.203630 0.869068 Ti\n0.858512 0.644902 0.249544 O\n0.001290 0.271624 0.497813 O\n0.644902 0.858512 0.749544 O\n0.271624 0.001290 0.997813 O\n0.739197 0.504584 0.027137 O\n0.346179 0.653821 0.250000 O\n0.504584 0.739197 0.527137 O\n0.495416 0.260803 0.472863 O\n0.653821 0.346179 0.750000 O\n0.260803 0.495416 0.972863 O\n0.728376 0.998710 0.002187 O\n0.355098 0.141488 0.250456 O\n0.998710 0.728376 0.502187 O\n0.141488 0.355098 0.750456 O\n",
"nsites": 30,
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"elements": [
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"density": 2.9543922465098618,
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"volume": 280.3272034401109,
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"formula_full": "Li12 Ti4 O14",
"formula_reduced": "Li6Ti2O7",
"formula_anonymous": "A2B6C7",
"energy": -207.93787285,
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"spacegroup": 15
},
{
"id": "mp-745163",
"created_at": "2022-09-04T14:39:13.283734Z",
"structure_string": "Mn2 Cu5 P4 H2 O18\n1.0\n5.428710 0.000000 0.000000\n-1.568523 7.470510 0.000000\n-0.878133 -3.095701 8.386726\nMn Cu P H O\n2 5 4 2 18\ndirect\n0.451972 0.710688 0.019795 Mn\n0.548028 0.289312 0.980205 Mn\n0.000000 0.000000 0.000000 Cu\n0.272143 0.105432 0.503488 Cu\n0.727857 0.894568 0.496512 Cu\n0.239638 0.469988 0.382185 Cu\n0.760362 0.530012 0.617815 Cu\n0.998310 0.287957 0.802938 P\n0.001690 0.712043 0.197062 P\n0.340251 0.844044 0.736020 P\n0.659749 0.155956 0.263980 P\n0.333818 0.442881 0.653632 H\n0.666182 0.557119 0.346368 H\n0.393221 0.380767 0.554626 O\n0.606779 0.619233 0.445374 O\n0.178770 0.585231 0.220392 O\n0.821230 0.414769 0.779608 O\n0.468044 0.948502 0.629136 O\n0.531956 0.051498 0.370864 O\n0.117743 0.805450 0.078772 O\n0.882257 0.194550 0.921228 O\n0.276845 0.406897 0.877859 O\n0.723155 0.593103 0.122141 O\n0.469048 0.248909 0.195970 O\n0.530952 0.751091 0.804030 O\n0.992930 0.868091 0.356842 O\n0.007070 0.131909 0.643158 O\n0.279273 0.005317 0.875229 O\n0.720727 0.994683 0.124771 O\n0.096648 0.691693 0.637582 O\n0.903352 0.308307 0.362418 O\n",
"nsites": 31,
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"elements": [
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"P",
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],
"chemical_system": "Cu-H-Mn-O-P",
"density": 4.108346626558317,
"density_atomic": 0.09114279559859591,
"volume": 340.1256215195309,
"volume_molar": 6.607368931848711,
"formula_full": "Mn2 Cu5 P4 H2 O18",
"formula_reduced": "Mn2Cu5P4(HO9)2",
"formula_anonymous": "A2B2C4D5E18",
"energy": -216.37111145,
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"spacegroup": 2
},
{
"id": "mp-1204302",
"created_at": "2022-09-04T14:39:13.291450Z",
"structure_string": "K16 Xe4 O60\n1.0\n8.791005 0.000000 0.000000\n0.000000 11.754295 0.000000\n0.000000 0.000000 15.908434\nK Xe O\n16 4 60\ndirect\n0.372866 0.510553 0.652485 K\n0.627134 0.489447 0.152485 K\n0.372866 0.989447 0.152485 K\n0.627134 0.010553 0.652485 K\n0.140320 0.712662 0.040246 K\n0.859680 0.287338 0.540246 K\n0.140320 0.787338 0.540246 K\n0.859680 0.212662 0.040246 K\n0.634471 0.717032 0.962818 K\n0.365529 0.282968 0.462818 K\n0.634471 0.782968 0.462818 K\n0.365529 0.217032 0.962818 K\n0.100020 0.457015 0.844341 K\n0.899980 0.542985 0.344341 K\n0.100020 0.042985 0.344341 K\n0.899980 0.957015 0.844341 K\n0.750006 0.525335 0.729560 Xe\n0.249994 0.474665 0.229560 Xe\n0.750006 0.974665 0.229560 Xe\n0.249994 0.025335 0.729560 Xe\n0.538313 0.741843 0.790446 O\n0.461687 0.258157 0.290446 O\n0.538313 0.758157 0.290446 O\n0.461687 0.241843 0.790446 O\n0.922285 0.263286 0.752337 O\n0.077715 0.736714 0.252337 O\n0.922285 0.236714 0.252337 O\n0.077715 0.763286 0.752337 O\n0.981781 0.599517 0.572488 O\n0.018219 0.400483 0.072488 O\n0.981781 0.900483 0.072488 O\n0.018219 0.099517 0.572488 O\n0.916424 0.633840 0.907091 O\n0.083576 0.366160 0.407091 O\n0.916424 0.866160 0.407091 O\n0.083576 0.133840 0.907091 O\n0.564270 0.327748 0.608099 O\n0.435730 0.672252 0.108099 O\n0.564270 0.172252 0.108099 O\n0.435730 0.827748 0.608099 O\n0.632392 0.369247 0.912363 O\n0.367608 0.630753 0.412363 O\n0.632392 0.130753 0.412363 O\n0.367608 0.869247 0.912363 O\n0.381831 0.332446 0.789312 O\n0.618169 0.667554 0.289312 O\n0.381831 0.167554 0.289312 O\n0.618169 0.832446 0.789312 O\n0.143812 0.668115 0.744601 O\n0.856188 0.331885 0.244601 O\n0.143812 0.831885 0.244601 O\n0.856188 0.168115 0.744601 O\n0.094828 0.431841 0.618914 O\n0.905172 0.568159 0.118914 O\n0.094828 0.068159 0.118914 O\n0.905172 0.931841 0.618914 O\n0.312998 0.576117 0.474299 O\n0.687002 0.423883 0.974299 O\n0.312998 0.923883 0.974299 O\n0.687002 0.076117 0.474299 O\n0.923675 0.745292 0.901162 O\n0.076325 0.254708 0.401162 O\n0.923675 0.754708 0.401162 O\n0.076325 0.245292 0.901162 O\n0.982714 0.509739 0.055850 O\n0.017286 0.490261 0.555850 O\n0.982714 0.990261 0.555850 O\n0.017286 0.009739 0.055850 O\n0.618372 0.037143 0.968532 O\n0.381628 0.962857 0.468532 O\n0.618372 0.462857 0.468532 O\n0.381628 0.537143 0.968532 O\n0.457958 0.782679 0.100118 O\n0.542042 0.217321 0.600118 O\n0.457958 0.717321 0.600118 O\n0.542042 0.282679 0.100118 O\n0.372950 0.587360 0.895939 O\n0.627050 0.412640 0.395939 O\n0.372950 0.912640 0.395939 O\n0.627050 0.087360 0.895939 O\n",
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},
{
"id": "mp-1370181",
"created_at": "2022-09-04T14:39:13.298418Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.010882 0.000000 0.000000\n-1.416083 -8.064901 0.000000\n-1.373369 0.191167 -8.307525\nZn Fe O\n4 4 8\ndirect\n0.636778 0.081864 0.752389 Zn\n0.363222 0.918136 0.247611 Zn\n0.911045 0.740131 0.588762 Zn\n0.088955 0.259869 0.411238 Zn\n0.379734 0.237710 0.086396 Fe\n0.810884 0.416284 0.734592 Fe\n0.189116 0.583716 0.265408 Fe\n0.620266 0.762290 0.913604 Fe\n0.177763 0.736565 0.070106 O\n0.608027 0.401402 0.300763 O\n0.391973 0.598598 0.699237 O\n0.822237 0.263435 0.929894 O\n0.943620 0.092883 0.232530 O\n0.171140 0.237239 0.638433 O\n0.056380 0.907117 0.767470 O\n0.828860 0.762761 0.361567 O\n",
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"formula_full": "Zn4 Fe4 O8",
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{
"id": "mp-1225305",
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"structure_string": "Eu1 Pa1 O4\n1.0\n3.833221 0.000000 0.000000\n0.000000 3.833221 0.000000\n0.000000 0.000000 5.512759\nEu Pa O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Pa\n0.500000 0.000000 0.733277 O\n0.000000 0.500000 0.266723 O\n0.500000 0.000000 0.266723 O\n0.000000 0.500000 0.733277 O\n",
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{
"id": "mp-4363",
"created_at": "2022-09-04T14:39:13.307756Z",
"structure_string": "Ca6 Sn26 Rh8\n1.0\n9.843130 0.000000 0.000000\n0.000000 9.843130 0.000000\n0.000000 0.000000 9.843130\nCa Sn Rh\n6 26 8\ndirect\n0.250000 0.500000 0.000000 Ca\n0.750000 0.500000 0.000000 Ca\n0.500000 0.000000 0.250000 Ca\n0.500000 0.000000 0.750000 Ca\n0.000000 0.750000 0.500000 Ca\n0.000000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.303947 0.153353 Sn\n0.500000 0.346647 0.803947 Sn\n0.500000 0.653353 0.196053 Sn\n0.653353 0.803947 0.500000 Sn\n0.346647 0.803947 0.500000 Sn\n0.196053 0.500000 0.653353 Sn\n0.803947 0.500000 0.653353 Sn\n0.153353 0.000000 0.303947 Sn\n0.303947 0.153353 0.000000 Sn\n0.696053 0.846647 0.000000 Sn\n0.153353 0.000000 0.696053 Sn\n0.696053 0.153353 0.000000 Sn\n0.846647 0.000000 0.303947 Sn\n0.846647 0.000000 0.696053 Sn\n0.303947 0.846647 0.000000 Sn\n0.000000 0.696053 0.846647 Sn\n0.000000 0.303947 0.846647 Sn\n0.000000 0.696053 0.153353 Sn\n0.803947 0.500000 0.346647 Sn\n0.196053 0.500000 0.346647 Sn\n0.653353 0.196053 0.500000 Sn\n0.346647 0.196053 0.500000 Sn\n0.500000 0.653353 0.803947 Sn\n0.500000 0.346647 0.196053 Sn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.250000 0.750000 Rh\n0.750000 0.750000 0.250000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.750000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n",
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{
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