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{
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"results": [
{
"id": "mp-554940",
"created_at": "2022-09-04T14:48:10.791432Z",
"structure_string": "Li2 Cr6 O16\n1.0\n3.035307 -4.624806 -0.000112\n5.089607 0.032237 6.559427\n-5.038019 0.001751 6.346002\nLi Cr O\n2 6 16\ndirect\n0.999995 0.000012 0.999995 Li\n0.999986 0.500000 0.499959 Li\n0.000098 0.249882 0.250043 Cr\n0.999943 0.750064 0.749977 Cr\n0.645870 0.223684 0.515418 Cr\n0.354079 0.776273 0.484443 Cr\n0.354271 0.276195 0.984702 Cr\n0.645783 0.723824 0.015421 Cr\n0.253290 0.769453 0.275989 O\n0.253519 0.269331 0.776277 O\n0.746516 0.730744 0.223858 O\n0.746629 0.230576 0.723877 O\n0.231258 0.996612 0.459092 O\n0.231176 0.496672 0.959000 O\n0.768801 0.503394 0.041033 O\n0.768788 0.003344 0.540954 O\n0.722492 0.667543 0.604739 O\n0.722654 0.167516 0.104888 O\n0.277397 0.832485 0.895130 O\n0.277452 0.332419 0.395230 O\n0.214569 0.667578 0.604672 O\n0.214650 0.167535 0.104833 O\n0.785300 0.832475 0.895172 O\n0.785483 0.332391 0.395296 O\n",
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"formula_full": "Li2 Cr6 O16",
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},
{
"id": "mp-1213504",
"created_at": "2022-09-04T14:48:10.798599Z",
"structure_string": "Fe12 P8 H12 O32\n1.0\n8.560886 0.000000 0.000000\n0.000000 9.307052 0.000000\n0.000000 0.000000 9.654731\nFe P H O\n12 8 12 32\ndirect\n0.487763 0.073311 0.280957 Fe\n0.512237 0.073311 0.719043 Fe\n0.012237 0.573311 0.280957 Fe\n0.987763 0.573311 0.719043 Fe\n0.132127 0.978249 0.346815 Fe\n0.867873 0.978249 0.653185 Fe\n0.367873 0.478249 0.346815 Fe\n0.632127 0.478249 0.653185 Fe\n0.134944 0.133969 0.845073 Fe\n0.865056 0.133969 0.154927 Fe\n0.365056 0.633969 0.845073 Fe\n0.634944 0.633969 0.154927 Fe\n0.283333 0.351696 0.643098 P\n0.716667 0.351696 0.356902 P\n0.216667 0.851696 0.643098 P\n0.783333 0.851696 0.356902 P\n0.209752 0.275612 0.152539 P\n0.790248 0.275612 0.847461 P\n0.290248 0.775612 0.152539 P\n0.709752 0.775612 0.847461 P\n0.000000 0.059633 0.500000 H\n0.500000 0.559634 0.500000 H\n0.266756 0.081817 0.420859 H\n0.733244 0.081817 0.579141 H\n0.233244 0.581817 0.420859 H\n0.766756 0.581817 0.579141 H\n0.612522 0.494071 0.027899 H\n0.387478 0.494071 0.972101 H\n0.887478 0.994071 0.027899 H\n0.112522 0.994071 0.972101 H\n0.000000 0.996347 0.000000 H\n0.500000 0.496347 0.000000 H\n0.192030 0.270593 0.994756 O\n0.807970 0.270593 0.005244 O\n0.307970 0.770593 0.994756 O\n0.692030 0.770593 0.005244 O\n0.307037 0.201913 0.715100 O\n0.692963 0.201913 0.284900 O\n0.192963 0.701913 0.715100 O\n0.807037 0.701913 0.284900 O\n0.183796 0.434309 0.205723 O\n0.816204 0.434309 0.794277 O\n0.316204 0.934309 0.205723 O\n0.683796 0.934309 0.794277 O\n0.089358 0.169137 0.218843 O\n0.910642 0.169137 0.781157 O\n0.410642 0.669137 0.218843 O\n0.589358 0.669137 0.781157 O\n0.596404 0.459527 0.289975 O\n0.403596 0.459527 0.710025 O\n0.903596 0.959527 0.289975 O\n0.096404 0.959527 0.710025 O\n0.322802 0.331662 0.488651 O\n0.677198 0.331662 0.511349 O\n0.177198 0.831662 0.488651 O\n0.822802 0.831662 0.511349 O\n0.376115 0.243386 0.204911 O\n0.623885 0.243386 0.795089 O\n0.123885 0.743386 0.204911 O\n0.876115 0.743386 0.795089 O\n0.117762 0.405258 0.669714 O\n0.882238 0.405258 0.330286 O\n0.382238 0.905258 0.669714 O\n0.617762 0.905258 0.330286 O\n",
"nsites": 64,
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"elements": [
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"P",
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"O"
],
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"density": 3.1127567651408325,
"density_atomic": 0.08319724432713502,
"volume": 769.256247819331,
"volume_molar": 7.238389695121023,
"formula_full": "Fe12 P8 H12 O32",
"formula_reduced": "Fe3P2H3O8",
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"energy": -447.24413587,
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"updated_at": "2021-11-28T01:38:32.871000Z",
"spacegroup": 30
},
{
"id": "mp-573229",
"created_at": "2022-09-04T14:48:10.809317Z",
"structure_string": "Cs4 Mn2 V4 Cl4 O12\n1.0\n0.000000 5.410192 -1.703732\n0.000000 -0.002410 9.434229\n11.632781 0.000000 0.000000\nCs Mn V Cl O\n4 2 4 4 12\ndirect\n0.627484 0.254968 0.073747 Cs\n0.627484 0.254968 0.573747 Cs\n0.372516 0.745032 0.073747 Cs\n0.372516 0.745032 0.573747 Cs\n0.000000 0.000000 0.820285 Mn\n0.000000 0.000000 0.320285 Mn\n0.801511 0.603022 0.319394 V\n0.198489 0.396978 0.319394 V\n0.801511 0.603022 0.819394 V\n0.198489 0.396978 0.819394 V\n0.000000 0.000000 0.028780 Cl\n0.000000 0.000000 0.528780 Cl\n0.500000 0.000000 0.310667 Cl\n0.500000 0.000000 0.810667 Cl\n0.799489 0.598978 0.461317 O\n0.799489 0.598978 0.961317 O\n0.200511 0.401022 0.461317 O\n0.200511 0.401022 0.961317 O\n0.000000 0.500000 0.262859 O\n0.000000 0.500000 0.762859 O\n0.500000 0.500000 0.262859 O\n0.500000 0.500000 0.762859 O\n0.109242 0.218484 0.269592 O\n0.109242 0.218484 0.769592 O\n0.890758 0.781516 0.269592 O\n0.890758 0.781516 0.769592 O\n",
"nsites": 26,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-Cs-Mn-O-V",
"density": 3.297771053489939,
"density_atomic": 0.04379309531896586,
"volume": 593.7008976102211,
"volume_molar": 13.751347595181151,
"formula_full": "Cs4 Mn2 V4 Cl4 O12",
"formula_reduced": "Cs2MnV2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -184.85635837,
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"updated_at": "2021-11-28T01:38:25.348000Z",
"spacegroup": 35
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{
"id": "mp-777767",
"created_at": "2022-09-04T14:48:10.792232Z",
"structure_string": "Li12 Cu8 S12 O48\n1.0\n8.864433 0.000000 0.000000\n0.000000 8.677250 0.000000\n0.000000 8.026214 12.374442\nLi Cu S O\n12 8 12 48\ndirect\n0.926434 0.395607 0.689999 Li\n0.485069 0.698636 0.346151 Li\n0.223888 0.007499 0.173442 Li\n0.723888 0.992501 0.326558 Li\n0.426434 0.604393 0.810001 Li\n0.985069 0.301364 0.153849 Li\n0.014931 0.698636 0.846151 Li\n0.573566 0.395607 0.189999 Li\n0.276112 0.007499 0.673442 Li\n0.776112 0.992501 0.826558 Li\n0.514931 0.301364 0.653849 Li\n0.073566 0.604393 0.310001 Li\n0.961056 0.316521 0.914021 Cu\n0.461056 0.683479 0.585979 Cu\n0.043602 0.856409 0.398118 Cu\n0.543602 0.143591 0.101882 Cu\n0.456398 0.856409 0.898118 Cu\n0.956398 0.143591 0.601882 Cu\n0.538944 0.316521 0.414021 Cu\n0.038944 0.683479 0.085979 Cu\n0.746200 0.570634 0.494730 S\n0.630228 0.265301 0.851322 S\n0.895210 0.959883 0.160254 S\n0.130228 0.734699 0.648678 S\n0.395210 0.040117 0.339746 S\n0.246200 0.429366 0.005270 S\n0.753800 0.570634 0.994730 S\n0.604790 0.959883 0.660254 S\n0.869772 0.265301 0.351322 S\n0.104790 0.040117 0.839746 S\n0.369772 0.734699 0.148678 S\n0.253800 0.429366 0.505270 S\n0.138112 0.573431 0.445668 O\n0.111065 0.134930 0.896898 O\n0.323854 0.441668 0.592498 O\n0.408608 0.845885 0.196539 O\n0.629051 0.537309 0.577851 O\n0.797188 0.307123 0.826123 O\n0.609661 0.153222 0.968969 O\n0.006604 0.861495 0.253936 O\n0.744172 0.969038 0.201230 O\n0.811591 0.758176 0.447693 O\n0.540184 0.434741 0.797144 O\n0.040184 0.565259 0.702856 O\n0.957782 0.151528 0.089866 O\n0.457782 0.848472 0.410134 O\n0.311591 0.241824 0.052307 O\n0.244172 0.030962 0.298770 O\n0.109661 0.846778 0.531031 O\n0.506604 0.138505 0.246064 O\n0.297188 0.692877 0.673877 O\n0.129051 0.462691 0.922149 O\n0.823854 0.558332 0.907502 O\n0.611065 0.865070 0.603102 O\n0.908608 0.154115 0.303461 O\n0.638112 0.426569 0.054332 O\n0.361888 0.573431 0.945668 O\n0.091392 0.845885 0.696539 O\n0.388935 0.134930 0.396898 O\n0.176146 0.441668 0.092498 O\n0.870949 0.537309 0.077851 O\n0.702812 0.307123 0.326123 O\n0.493396 0.861495 0.753936 O\n0.890339 0.153222 0.468969 O\n0.755828 0.969038 0.701230 O\n0.688409 0.758176 0.947693 O\n0.542218 0.151528 0.589866 O\n0.042218 0.848472 0.910134 O\n0.959816 0.434741 0.297144 O\n0.459816 0.565259 0.202856 O\n0.188409 0.241824 0.552307 O\n0.255828 0.030962 0.798770 O\n0.993396 0.138505 0.746064 O\n0.390339 0.846778 0.031031 O\n0.202812 0.692877 0.173877 O\n0.370949 0.462691 0.422149 O\n0.591392 0.154115 0.803461 O\n0.676146 0.558332 0.407502 O\n0.888935 0.865070 0.103102 O\n0.861888 0.426569 0.554332 O\n",
"nsites": 80,
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"elements": [
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],
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"density_atomic": 0.08404875615198663,
"volume": 951.8284822125719,
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"formula_full": "Li12 Cu8 S12 O48",
"formula_reduced": "Li3Cu2(SO4)3",
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"energy": -491.39518803,
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},
{
"id": "mp-1245541",
"created_at": "2022-09-04T14:48:10.809237Z",
"structure_string": "Fe4 Si4 N8\n1.0\n6.172266 0.000000 -0.070342\n0.000000 5.541621 0.000000\n-2.256030 0.000000 4.489518\nFe Si N\n4 4 8\ndirect\n0.381382 0.837816 0.815083 Fe\n0.618618 0.337816 0.684917 Fe\n0.618618 0.162184 0.184917 Fe\n0.381382 0.662184 0.315083 Fe\n0.172756 0.368267 0.681612 Si\n0.827245 0.868267 0.818388 Si\n0.827245 0.631733 0.318388 Si\n0.172756 0.131733 0.181612 Si\n0.150410 0.866222 0.974612 N\n0.849590 0.366222 0.525388 N\n0.849590 0.133778 0.025388 N\n0.150410 0.633778 0.474612 N\n0.314062 0.353973 0.070532 N\n0.685938 0.853973 0.429468 N\n0.685938 0.646027 0.929468 N\n0.314062 0.146027 0.570532 N\n",
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"volume": 152.6816647531765,
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"formula_full": "Fe4 Si4 N8",
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"spacegroup": 14
},
{
"id": "mp-863869",
"created_at": "2022-09-04T14:48:11.516780Z",
"structure_string": "Li3 Mn3 Fe1 O8\n1.0\n2.998013 5.118447 0.000000\n-2.998013 5.118447 0.000000\n0.000000 3.567006 4.907718\nLi Mn Fe O\n3 3 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Fe\n0.735117 0.735117 0.279989 O\n0.733763 0.247462 0.730360 O\n0.241558 0.241558 0.220987 O\n0.264883 0.264883 0.720011 O\n0.247462 0.733763 0.730360 O\n0.266237 0.752538 0.269640 O\n0.758442 0.758442 0.779013 O\n0.752538 0.266237 0.269640 O\n",
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"elements": [
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"volume": 150.61954038303654,
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"formula_full": "Li3 Mn3 Fe1 O8",
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"energy": -111.06522499,
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"spacegroup": 12
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{
"id": "mp-978503",
"created_at": "2022-09-04T14:48:11.557920Z",
"structure_string": "Sm1 Be1 O3\n1.0\n3.626649 0.000000 0.000000\n0.000000 3.626649 0.000000\n0.000000 0.000000 3.626649\nSm Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Sm1 Be1 O3",
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{
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