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{
"id": "mp-1046045",
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"structure_string": "Sr2 Y1 Tl1 Ni2 O7\n1.0\n3.857701 -0.000195 -0.000002\n-0.000195 3.857666 -0.000001\n-0.000003 -0.000004 12.058407\nSr Y Tl Ni O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.789123 Sr\n0.500000 0.500001 0.210892 Sr\n0.499999 0.499998 0.499997 Y\n0.000000 0.000003 0.000007 Tl\n0.999998 0.000000 0.649427 Ni\n0.000001 0.000000 0.350566 Ni\n0.499999 0.999999 0.620160 O\n0.999999 0.499998 0.620154 O\n0.500000 0.999999 0.379830 O\n0.999999 0.500000 0.379837 O\n0.000005 0.999999 0.819704 O\n0.000000 0.000004 0.180300 O\n0.500000 0.500001 0.000004 O\n",
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{
"id": "mp-758550",
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"structure_string": "K8 Li6 Mn4 O16\n1.0\n8.451182 0.000000 0.000000\n0.000000 5.649316 0.000000\n0.000000 3.424749 10.933881\nK Li Mn O\n8 6 4 16\ndirect\n0.253427 0.326666 0.845073 K\n0.989790 0.782847 0.380296 K\n0.751001 0.689695 0.663794 K\n0.010210 0.782847 0.880296 K\n0.460398 0.263222 0.114144 K\n0.746573 0.326666 0.345073 K\n0.539602 0.263222 0.614144 K\n0.248999 0.689695 0.163794 K\n0.720139 0.340607 0.923446 Li\n0.235488 0.623477 0.568335 Li\n0.701135 0.897074 0.201476 Li\n0.298865 0.897074 0.701476 Li\n0.279861 0.340607 0.423446 Li\n0.764512 0.623477 0.068335 Li\n0.958567 0.131125 0.069722 Mn\n0.464262 0.867479 0.428472 Mn\n0.041433 0.131125 0.569722 Mn\n0.535738 0.867479 0.928472 Mn\n0.547493 0.197625 0.864647 O\n0.940093 0.226783 0.914027 O\n0.297814 0.692028 0.398361 O\n0.665417 0.820485 0.378152 O\n0.437307 0.767210 0.597215 O\n0.073879 0.811762 0.632763 O\n0.140372 0.213590 0.105081 O\n0.702186 0.692028 0.898361 O\n0.790490 0.254174 0.120862 O\n0.334583 0.820485 0.878152 O\n0.452507 0.197625 0.364647 O\n0.059907 0.226783 0.414027 O\n0.859628 0.213590 0.605081 O\n0.209510 0.254174 0.620862 O\n0.562693 0.767210 0.097215 O\n0.926121 0.811762 0.132763 O\n",
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],
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"volume": 522.0206288946669,
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"formula_full": "K8 Li6 Mn4 O16",
"formula_reduced": "K4Li3Mn2O8",
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"updated_at": "2021-11-28T01:35:29.783000Z",
"spacegroup": 7
},
{
"id": "mp-755432",
"created_at": "2022-09-04T14:41:51.031034Z",
"structure_string": "Li1 Mn7 O12\n1.0\n-3.715776 3.715119 3.714141\n3.715889 -3.715090 3.714223\n3.715865 3.715179 -3.714111\nLi Mn O\n1 7 12\ndirect\n0.000000 0.000002 0.000001 Li\n0.499998 0.000001 0.000002 Mn\n0.500004 0.499992 0.999995 Mn\n0.499998 0.999988 0.499997 Mn\n0.999997 0.500001 0.000001 Mn\n0.000001 0.000005 0.499997 Mn\n0.500001 0.499999 0.499995 Mn\n0.999998 0.500002 0.500005 Mn\n0.817667 0.128669 0.310992 O\n0.871353 0.689026 0.182325 O\n0.493300 0.310974 0.182322 O\n0.310964 0.182306 0.493277 O\n0.689036 0.182305 0.871354 O\n0.817665 0.506685 0.689024 O\n0.182333 0.493318 0.310979 O\n0.310962 0.817696 0.128647 O\n0.689041 0.817696 0.506726 O\n0.128649 0.310976 0.817676 O\n0.506702 0.689026 0.817678 O\n0.182332 0.871333 0.689009 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Li-Mn-O",
"density": 4.724211202865549,
"density_atomic": 0.09751451326948551,
"volume": 205.0976755093793,
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"formula_full": "Li1 Mn7 O12",
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"spacegroup": 204
},
{
"id": "mp-1097126",
"created_at": "2022-09-04T14:41:51.040429Z",
"structure_string": "Nb1 Si1 Ru2\n1.0\n-4.480663 5.719819 7.759793\n4.480663 -5.719819 7.759793\n4.480663 5.719819 -7.759793\nNb Si Ru\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Si\n0.000000 0.255281 0.255281 Ru\n0.000000 0.744719 0.744719 Ru\n",
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"volume": 795.4899449489408,
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"formula_full": "Nb1 Si1 Ru2",
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"updated_at": "2021-11-28T01:35:29.489000Z",
"spacegroup": 71
},
{
"id": "mp-1026907",
"created_at": "2022-09-04T14:41:51.043371Z",
"structure_string": "Mg14 V1 Co1\n1.0\n6.218984 -0.000000 0.000000\n-3.109492 5.385797 0.000000\n0.000000 0.000000 9.844564\nMg V Co\n14 1 1\ndirect\n0.165863 0.832931 0.125000 Mg\n0.170681 0.835340 0.625000 Mg\n0.667069 0.334137 0.125000 Mg\n0.664660 0.329319 0.625000 Mg\n0.667069 0.832931 0.125000 Mg\n0.664660 0.835340 0.625000 Mg\n0.323911 0.176089 0.371641 Mg\n0.323911 0.176089 0.878359 Mg\n0.323911 0.647823 0.371641 Mg\n0.323911 0.647823 0.878359 Mg\n0.852177 0.176089 0.371641 Mg\n0.852177 0.176089 0.878359 Mg\n0.833333 0.666667 0.378317 Mg\n0.833333 0.666667 0.871683 Mg\n0.166667 0.333333 0.625000 V\n0.166667 0.333333 0.125000 Co\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-Mg-V",
"density": 2.266915476861303,
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"volume": 329.7356515052701,
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"updated_at": "2021-11-28T01:35:34.656000Z",
"spacegroup": 187
},
{
"id": "mp-1239155",
"created_at": "2022-09-04T14:41:51.045169Z",
"structure_string": "Nb2 Cr6 Cu4 S16\n1.0\n11.442206 0.000000 0.000000\n0.000000 3.418798 0.000000\n0.000000 0.000000 12.091214\nNb Cr Cu S\n2 6 4 16\ndirect\n0.852290 0.750000 0.287206 Nb\n0.647710 0.250000 0.787206 Nb\n0.116877 0.250000 0.070723 Cr\n0.891267 0.750000 0.928876 Cr\n0.383123 0.750000 0.570723 Cr\n0.608733 0.250000 0.428876 Cr\n0.147569 0.250000 0.704424 Cr\n0.352431 0.750000 0.204424 Cr\n0.127689 0.750000 0.436753 Cu\n0.886421 0.250000 0.570784 Cu\n0.372311 0.250000 0.936753 Cu\n0.613579 0.750000 0.070784 Cu\n0.030144 0.750000 0.613199 S\n0.971849 0.250000 0.382059 S\n0.469856 0.250000 0.113199 S\n0.528151 0.750000 0.882059 S\n0.031802 0.250000 0.884068 S\n0.973580 0.750000 0.117661 S\n0.468198 0.750000 0.384068 S\n0.526420 0.250000 0.617661 S\n0.215075 0.250000 0.247559 S\n0.799493 0.750000 0.749340 S\n0.284925 0.750000 0.747559 S\n0.700507 0.250000 0.249340 S\n0.251750 0.750000 0.029293 S\n0.750843 0.250000 0.978055 S\n0.248250 0.250000 0.529293 S\n0.749157 0.750000 0.478055 S\n",
"nsites": 28,
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"elements": [
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"Cu",
"S"
],
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"density": 4.441105584428265,
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"volume": 472.9912550190709,
"volume_molar": 10.172928271335362,
"formula_full": "Nb2 Cr6 Cu4 S16",
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"energy": -182.39134194,
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"spacegroup": 31
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{
"id": "mp-1172887",
"created_at": "2022-09-04T14:41:51.052640Z",
"structure_string": "La12 Cu12 O30\n1.0\n1.885933 6.970789 0.000000\n-1.885933 6.970789 0.000000\n0.000000 6.136171 26.879824\nLa Cu O\n12 12 30\ndirect\n0.881645 0.367651 0.597238 La\n0.866817 0.440552 0.865388 La\n0.118355 0.632349 0.402762 La\n0.593268 0.129801 0.768615 La\n0.406732 0.870199 0.231385 La\n0.129801 0.593268 0.268615 La\n0.440552 0.866817 0.365388 La\n0.559448 0.133183 0.634612 La\n0.632349 0.118355 0.902762 La\n0.367651 0.881645 0.097238 La\n0.133183 0.559448 0.134612 La\n0.870199 0.406732 0.731385 La\n0.068177 0.299630 0.971216 Cu\n0.269724 0.755198 0.960183 Cu\n0.730276 0.244802 0.039817 Cu\n0.931823 0.700370 0.028784 Cu\n0.244802 0.730276 0.539817 Cu\n0.755198 0.269724 0.460183 Cu\n0.700370 0.931823 0.528784 Cu\n0.772732 0.241221 0.319062 Cu\n0.227268 0.758779 0.680938 Cu\n0.241221 0.772732 0.819062 Cu\n0.758779 0.227268 0.180938 Cu\n0.299630 0.068177 0.471216 Cu\n0.258755 0.725632 0.181001 O\n0.766561 0.233439 0.250000 O\n0.967546 0.407621 0.291112 O\n0.274368 0.741245 0.318999 O\n0.233439 0.766561 0.750000 O\n0.601497 0.991597 0.087392 O\n0.033444 0.622321 0.837419 O\n0.008403 0.398503 0.412608 O\n0.377679 0.966556 0.662581 O\n0.102434 0.556680 0.960944 O\n0.257307 0.767438 0.889055 O\n0.991597 0.601497 0.587392 O\n0.287319 0.797678 0.464050 O\n0.797678 0.287319 0.964050 O\n0.725632 0.258755 0.681001 O\n0.443320 0.897566 0.539056 O\n0.232562 0.742693 0.610945 O\n0.712681 0.202322 0.535950 O\n0.622321 0.033444 0.337419 O\n0.741245 0.274368 0.818999 O\n0.556680 0.102434 0.460944 O\n0.202322 0.712681 0.035950 O\n0.767438 0.257307 0.389055 O\n0.742693 0.232562 0.110945 O\n0.407621 0.967546 0.791112 O\n0.032454 0.592379 0.708888 O\n0.897566 0.443320 0.039056 O\n0.592379 0.032454 0.208888 O\n0.398503 0.008403 0.912608 O\n0.966556 0.377679 0.162581 O\n",
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"formula_full": "La12 Cu12 O30",
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{
"id": "mp-20477",
"created_at": "2022-09-04T14:41:51.416497Z",
"structure_string": "Ba1 La1 Co2 O6\n1.0\n3.885613 0.000000 0.000000\n0.000000 3.885613 0.000000\n0.000000 0.000000 7.930779\nBa La Co O\n1 1 2 6\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 La\n0.499999 0.499999 0.751221 Co\n0.499999 0.499999 0.248778 Co\n0.499999 0.499999 0.500000 O\n0.499999 0.000000 0.771821 O\n0.000000 0.499999 0.771821 O\n0.499999 0.000000 0.228180 O\n0.499999 0.499999 0.000000 O\n0.000000 0.499999 0.228180 O\n",
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{
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{
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{
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}