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{
"id": "mp-42392",
"created_at": "2022-09-04T14:41:23.034929Z",
"structure_string": "Co1 H22 N7 Cl4 O8\n1.0\n6.884696 0.000000 0.000000\n3.295447 6.355203 0.000000\n3.209951 2.004923 9.452075\nCo H N Cl O\n1 22 7 4 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.190793 0.573835 0.069189 H\n0.563271 0.166471 0.068540 H\n0.171141 0.189426 0.064987 H\n0.346131 0.752858 0.838621 H\n0.871809 0.342542 0.782961 H\n0.749695 0.062238 0.843024 H\n0.998624 0.881509 0.789636 H\n0.066709 0.349500 0.840110 H\n0.345558 0.996379 0.784817 H\n0.567034 0.576141 0.540180 H\n0.334010 0.596555 0.540272 H\n0.665990 0.403445 0.459728 H\n0.432966 0.423859 0.459820 H\n0.654442 0.003621 0.215183 H\n0.933291 0.650500 0.159890 H\n0.001376 0.118491 0.210364 H\n0.250305 0.937762 0.156976 H\n0.128191 0.657458 0.217039 H\n0.653869 0.247142 0.161379 H\n0.828859 0.810574 0.935013 H\n0.436729 0.833529 0.931460 H\n0.809207 0.426165 0.930811 H\n0.683442 0.114043 0.127286 N\n0.072224 0.686110 0.127713 N\n0.115706 0.069147 0.122574 N\n0.500000 0.500000 0.500000 N\n0.884294 0.930853 0.877426 N\n0.927776 0.313890 0.872287 N\n0.316558 0.885957 0.872714 N\n0.184226 0.194738 0.438406 Cl\n0.370773 0.371715 0.889149 Cl\n0.629227 0.628285 0.110851 Cl\n0.815774 0.805262 0.561594 Cl\n0.134088 0.143269 0.592240 O\n0.700012 0.656525 0.612172 O\n0.024309 0.695439 0.616496 O\n0.675548 0.997800 0.617974 O\n0.324452 0.002200 0.382026 O\n0.975691 0.304561 0.383504 O\n0.299988 0.343475 0.387828 O\n0.865912 0.856731 0.407760 O\n",
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"spacegroup": 2
},
{
"id": "mp-1026713",
"created_at": "2022-09-04T14:41:23.039306Z",
"structure_string": "Na1 Mg14 C1\n1.0\n6.633667 0.239117 0.000000\n-3.109752 5.386248 0.000000\n0.000000 0.000000 9.831326\nNa Mg C\n1 14 1\ndirect\n0.129579 0.314789 0.125000 Na\n0.173979 0.336989 0.625000 Mg\n0.151865 0.825932 0.625000 Mg\n0.640265 0.314776 0.125000 Mg\n0.646223 0.325725 0.625000 Mg\n0.640265 0.825488 0.125000 Mg\n0.646223 0.820496 0.625000 Mg\n0.321659 0.143405 0.353949 Mg\n0.321659 0.143405 0.896051 Mg\n0.321659 0.678255 0.353949 Mg\n0.321659 0.678255 0.896051 Mg\n0.830214 0.165107 0.384601 Mg\n0.830214 0.165107 0.865399 Mg\n0.831550 0.665776 0.364914 Mg\n0.831550 0.665776 0.885086 Mg\n0.361437 0.930718 0.125000 C\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "C-Mg-Na",
"density": 1.737784704858544,
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"volume": 358.58945762299123,
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"formula_full": "Na1 Mg14 C1",
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"formula_anonymous": "ABC14",
"energy": -29.01813799,
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"updated_at": "2021-11-28T01:35:18.892000Z",
"spacegroup": 38
},
{
"id": "mp-1044071",
"created_at": "2022-09-04T14:41:23.040937Z",
"structure_string": "Cr4 Ni4 P8 O36\n1.0\n6.312951 0.000000 0.000000\n0.000000 7.859356 0.000000\n0.000000 0.000000 13.720971\nCr Ni P O\n4 4 8 36\ndirect\n0.750000 0.852025 0.883171 Cr\n0.250000 0.147975 0.116829 Cr\n0.250000 0.352025 0.616829 Cr\n0.750000 0.647975 0.383171 Cr\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.250000 0.844828 0.939558 P\n0.750000 0.155172 0.060442 P\n0.750000 0.344828 0.560442 P\n0.250000 0.655172 0.439558 P\n0.750000 0.889800 0.690796 P\n0.250000 0.110200 0.309204 P\n0.250000 0.389800 0.809204 P\n0.750000 0.610200 0.190796 P\n0.048861 0.100831 0.371029 O\n0.548861 0.899169 0.628971 O\n0.951139 0.600831 0.128971 O\n0.451139 0.399169 0.871029 O\n0.951139 0.899169 0.628971 O\n0.451139 0.100831 0.371029 O\n0.048861 0.399169 0.871029 O\n0.548861 0.600831 0.128971 O\n0.250000 0.839974 0.481081 O\n0.750000 0.160026 0.518919 O\n0.750000 0.339974 0.018919 O\n0.250000 0.660026 0.981081 O\n0.750000 0.663658 0.945337 O\n0.250000 0.336342 0.054663 O\n0.250000 0.163658 0.554663 O\n0.750000 0.836342 0.445337 O\n0.750000 0.726585 0.756715 O\n0.250000 0.273415 0.243285 O\n0.250000 0.226585 0.743285 O\n0.750000 0.773415 0.256715 O\n0.446230 0.633644 0.374535 O\n0.946230 0.366356 0.625465 O\n0.553770 0.133644 0.125465 O\n0.053770 0.866356 0.874535 O\n0.553770 0.366356 0.625465 O\n0.053770 0.633644 0.374535 O\n0.446230 0.866356 0.874535 O\n0.946230 0.133644 0.125465 O\n0.750000 0.475024 0.274943 O\n0.250000 0.524976 0.725057 O\n0.250000 0.975024 0.225057 O\n0.750000 0.024976 0.774943 O\n0.750000 0.477130 0.477306 O\n0.250000 0.522870 0.522694 O\n0.250000 0.977130 0.022694 O\n0.750000 0.022870 0.977306 O\n",
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"elements": [
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],
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"density": 3.089293361671514,
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"formula_full": "Cr4 Ni4 P8 O36",
"formula_reduced": "CrNiP2O9",
"formula_anonymous": "ABC2D9",
"energy": -388.78676801,
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"spacegroup": 62
},
{
"id": "mp-761486",
"created_at": "2022-09-04T14:41:23.051516Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.022520 4.944548 0.000261\n0.000306 0.000366 7.288951\n9.934725 0.045115 0.000397\nLi Fe P O\n4 4 4 16\ndirect\n0.500117 0.000581 0.250029 Li\n0.499772 0.000722 0.750020 Li\n0.999931 0.500423 0.499944 Li\n0.000093 0.500561 0.000005 Li\n0.999984 0.999988 0.500222 Fe\n0.500298 0.500668 0.249840 Fe\n0.000109 0.000325 0.000133 Fe\n0.499935 0.500650 0.749905 Fe\n0.499939 0.249774 0.499875 P\n0.500165 0.249652 0.000016 P\n0.999688 0.749728 0.750036 P\n0.000181 0.749811 0.250048 P\n0.317727 0.128151 0.092352 O\n0.317553 0.128048 0.592053 O\n0.817905 0.628089 0.342259 O\n0.817602 0.628195 0.842491 O\n0.317127 0.371686 0.409679 O\n0.317096 0.371548 0.909902 O\n0.816024 0.871381 0.660011 O\n0.816982 0.871536 0.159884 O\n0.682325 0.127785 0.407907 O\n0.682392 0.128048 0.907665 O\n0.182066 0.628352 0.657569 O\n0.182364 0.628200 0.157716 O\n0.682798 0.371568 0.590147 O\n0.683457 0.371407 0.090116 O\n0.182984 0.871561 0.840024 O\n0.183390 0.871559 0.340152 O\n",
"nsites": 28,
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"elements": [
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"P",
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],
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"density_atomic": 0.07820230206641027,
"volume": 358.04572576676946,
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -211.11791206,
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"updated_at": "2021-11-28T01:35:11.649000Z",
"spacegroup": 82
},
{
"id": "mp-1191673",
"created_at": "2022-09-04T14:41:23.054928Z",
"structure_string": "Na4 B2 S2 O8 F6\n1.0\n6.707265 0.000000 0.000000\n0.673888 6.691368 0.000000\n2.704334 0.393277 6.157842\nNa B S O F\n4 2 2 8 6\ndirect\n0.729864 0.845648 0.384754 Na\n0.270136 0.154352 0.615246 Na\n0.723017 0.404160 0.765857 Na\n0.276983 0.595840 0.234143 Na\n0.837929 0.875300 0.855465 B\n0.162071 0.124700 0.144535 B\n0.229665 0.650638 0.726561 S\n0.770335 0.349362 0.273439 S\n0.022120 0.761273 0.893447 O\n0.977880 0.238727 0.106553 O\n0.348476 0.563382 0.858364 O\n0.651524 0.436618 0.141636 O\n0.156611 0.499720 0.630117 O\n0.843389 0.500280 0.369883 O\n0.349952 0.801457 0.556825 O\n0.650048 0.198543 0.443175 O\n0.765698 0.773125 0.725119 F\n0.234302 0.226875 0.274881 F\n0.902292 0.067562 0.749542 F\n0.097708 0.932438 0.250458 F\n0.672059 0.898857 0.062658 F\n0.327941 0.101143 0.937342 F\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "B-F-Na-O-S",
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"formula_full": "Na4 B2 S2 O8 F6",
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"updated_at": "2021-11-28T01:35:17.424000Z",
"spacegroup": 2
},
{
"id": "mp-1104408",
"created_at": "2022-09-04T14:41:23.056998Z",
"structure_string": "Cs2 Hg3 I8 O1\n1.0\n11.254788 3.783312 0.000000\n-11.254788 3.783312 0.000000\n0.000000 2.502521 7.559225\nCs Hg I O\n2 3 8 1\ndirect\n0.368989 0.124419 0.438419 Cs\n0.124419 0.368989 0.438419 Cs\n0.078649 0.690314 0.072250 Hg\n0.690314 0.078649 0.072250 Hg\n0.991972 0.991972 0.999586 Hg\n0.350869 0.350869 0.767727 I\n0.877646 0.877646 0.365229 I\n0.479158 0.092093 0.937861 I\n0.092093 0.479158 0.937861 I\n0.934210 0.544044 0.437560 I\n0.544044 0.934210 0.437560 I\n0.887083 0.691286 0.888881 I\n0.691286 0.887083 0.888881 I\n0.434299 0.434299 0.241416 O\n",
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],
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},
{
"id": "mp-757867",
"created_at": "2022-09-04T14:41:23.093512Z",
"structure_string": "Li24 Ni24 P24 O96\n1.0\n4.950497 -8.574512 0.000000\n4.950497 8.574512 0.000000\n0.000000 0.000000 22.580129\nLi Ni P O\n24 24 24 96\ndirect\n0.041064 0.941936 0.413259 Li\n0.074201 0.581864 0.913332 Li\n0.063826 0.518382 0.254563 Li\n0.005039 0.466580 0.587816 Li\n0.461541 0.994961 0.921150 Li\n0.454556 0.936174 0.587897 Li\n0.058064 0.099128 0.079926 Li\n0.507663 0.925799 0.246665 Li\n0.099128 0.041064 0.246593 Li\n0.418136 0.492337 0.579998 Li\n0.481618 0.545444 0.921230 Li\n0.533420 0.538459 0.254483 Li\n0.466580 0.461541 0.754483 Li\n0.518382 0.454556 0.421230 Li\n0.581864 0.507663 0.079998 Li\n0.900872 0.958936 0.746593 Li\n0.492337 0.074201 0.746665 Li\n0.941936 0.900872 0.579926 Li\n0.545444 0.063826 0.087897 Li\n0.538459 0.005039 0.421150 Li\n0.994961 0.533420 0.087816 Li\n0.936174 0.481618 0.754563 Li\n0.925799 0.418136 0.413332 Li\n0.958936 0.058064 0.913259 Li\n0.145493 0.830750 0.678991 Ni\n0.192036 0.896456 0.013496 Ni\n0.180374 0.778155 0.378444 Ni\n0.103544 0.295581 0.680163 Ni\n0.345940 0.699881 0.816585 Ni\n0.300119 0.646059 0.483252 Ni\n0.353941 0.654060 0.149918 Ni\n0.169250 0.314743 0.345658 Ni\n0.221845 0.402219 0.045111 Ni\n0.597781 0.819626 0.711777 Ni\n0.295581 0.192036 0.846829 Ni\n0.314743 0.145493 0.512324 Ni\n0.685257 0.854507 0.012324 Ni\n0.704419 0.807964 0.346829 Ni\n0.402219 0.180374 0.211777 Ni\n0.778155 0.597781 0.545111 Ni\n0.830750 0.685257 0.845658 Ni\n0.646059 0.345940 0.649918 Ni\n0.699881 0.353941 0.983252 Ni\n0.654060 0.300119 0.316585 Ni\n0.896456 0.704419 0.180163 Ni\n0.819626 0.221845 0.878444 Ni\n0.807964 0.103544 0.513496 Ni\n0.854507 0.169250 0.178991 Ni\n0.171716 0.855117 0.813209 P\n0.125817 0.779930 0.512216 P\n0.232879 0.875791 0.146695 P\n0.124209 0.357088 0.813362 P\n0.322216 0.686755 0.007245 P\n0.144883 0.316598 0.479876 P\n0.313245 0.635461 0.673912 P\n0.364539 0.677784 0.340578 P\n0.220070 0.345887 0.178883 P\n0.654113 0.874183 0.845549 P\n0.357088 0.232879 0.980029 P\n0.316598 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