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{
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{
"id": "mp-772169",
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"structure_string": "Li4 Fe3 Ni3 Te2 O16\n1.0\n2.968938 5.146496 0.000000\n-2.968938 5.146496 0.000000\n0.000000 0.060120 9.706433\nLi Fe Ni Te O\n4 3 3 2 16\ndirect\n0.664888 0.664888 0.091232 Li\n0.997078 0.997078 0.016356 Li\n0.997993 0.997993 0.512956 Li\n0.332945 0.332945 0.587668 Li\n0.341076 0.831050 0.787419 Fe\n0.831050 0.341076 0.787419 Fe\n0.170694 0.170694 0.286805 Fe\n0.828337 0.828337 0.788718 Ni\n0.170777 0.658718 0.287884 Ni\n0.658718 0.170777 0.287884 Ni\n0.669431 0.669431 0.514648 Te\n0.335938 0.335938 0.018388 Te\n0.344790 0.831823 0.408737 O\n0.519226 0.519226 0.647334 O\n0.660525 0.660525 0.891407 O\n0.002703 0.002703 0.701727 O\n0.001764 0.001764 0.203631 O\n0.831823 0.344790 0.408737 O\n0.514941 0.962198 0.646825 O\n0.962198 0.514941 0.646825 O\n0.173410 0.173410 0.907654 O\n0.831011 0.831011 0.409943 O\n0.036207 0.477413 0.146751 O\n0.477413 0.036207 0.146751 O\n0.330429 0.330429 0.388038 O\n0.174227 0.658394 0.910563 O\n0.481123 0.481123 0.149454 O\n0.658394 0.174227 0.910563 O\n",
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"spacegroup": 8
},
{
"id": "mp-1366347",
"created_at": "2022-09-04T14:48:09.973022Z",
"structure_string": "Ca8 Ta16 Co8 O56\n1.0\n15.143053 0.000000 0.000000\n0.000000 7.167170 0.000000\n0.000000 2.462874 11.543941\nCa Ta Co O\n8 16 8 56\ndirect\n0.510313 0.939930 0.729368 Ca\n0.871323 0.686681 0.960694 Ca\n0.371323 0.313319 0.539306 Ca\n0.128677 0.313319 0.039306 Ca\n0.628677 0.686681 0.460694 Ca\n0.989687 0.939930 0.229368 Ca\n0.489687 0.060070 0.270632 Ca\n0.010313 0.060070 0.770632 Ca\n0.874838 0.165137 0.977142 Ta\n0.015794 0.577274 0.691683 Ta\n0.484206 0.577274 0.191683 Ta\n0.984206 0.422726 0.308317 Ta\n0.717380 0.493712 0.798688 Ta\n0.217380 0.506288 0.701312 Ta\n0.282620 0.506288 0.201312 Ta\n0.782620 0.493712 0.298688 Ta\n0.515794 0.422726 0.808317 Ta\n0.140469 0.128705 0.484128 Ta\n0.640469 0.871295 0.015872 Ta\n0.859531 0.871295 0.515872 Ta\n0.374838 0.834863 0.522858 Ta\n0.625162 0.165137 0.477142 Ta\n0.125162 0.834863 0.022858 Ta\n0.359531 0.128705 0.984128 Ta\n0.668713 0.357061 0.079231 Co\n0.168713 0.642939 0.420769 Co\n0.331287 0.642939 0.920769 Co\n0.831287 0.357061 0.579231 Co\n0.754544 0.008113 0.243577 Co\n0.254544 0.991887 0.256423 Co\n0.245456 0.991887 0.756423 Co\n0.745456 0.008113 0.743577 Co\n0.991581 0.231994 0.961075 O\n0.491581 0.768006 0.538925 O\n0.008419 0.768006 0.038925 O\n0.508419 0.231994 0.461075 O\n0.858765 0.008630 0.871047 O\n0.358765 0.991370 0.628953 O\n0.141235 0.991370 0.128953 O\n0.641235 0.008630 0.371047 O\n0.859868 0.011495 0.122676 O\n0.359868 0.988505 0.377324 O\n0.140132 0.988505 0.877324 O\n0.640132 0.011495 0.622676 O\n0.279320 0.328739 0.956675 O\n0.779320 0.671261 0.543325 O\n0.720680 0.671261 0.043325 O\n0.220680 0.328739 0.456675 O\n0.364216 0.027086 0.141974 O\n0.864216 0.972914 0.358026 O\n0.635784 0.972914 0.858026 O\n0.135784 0.027086 0.641974 O\n0.333041 0.939319 0.899559 O\n0.442984 0.628804 0.814485 O\n0.833041 0.060681 0.600441 O\n0.166959 0.939319 0.399559 O\n0.478390 0.275918 0.705483 O\n0.978390 0.724082 0.794517 O\n0.521610 0.724082 0.294517 O\n0.021610 0.275918 0.205483 O\n0.472721 0.231926 0.945646 O\n0.972721 0.768074 0.554354 O\n0.527279 0.768074 0.054354 O\n0.027279 0.231926 0.445646 O\n0.889503 0.563674 0.206773 O\n0.389503 0.436326 0.293227 O\n0.110497 0.436326 0.793227 O\n0.610497 0.563674 0.706773 O\n0.744591 0.306055 0.220956 O\n0.244591 0.693945 0.279044 O\n0.255409 0.693945 0.779044 O\n0.755409 0.306055 0.720956 O\n0.700827 0.385655 0.444794 O\n0.200827 0.614345 0.055206 O\n0.299173 0.614345 0.555206 O\n0.799173 0.385655 0.944794 O\n0.725016 0.724003 0.285141 O\n0.225016 0.275997 0.214859 O\n0.274984 0.275997 0.714859 O\n0.774984 0.724003 0.785141 O\n0.875897 0.411317 0.415401 O\n0.375897 0.588683 0.084599 O\n0.124103 0.588683 0.584599 O\n0.624103 0.411317 0.915401 O\n0.057016 0.628804 0.314485 O\n0.557016 0.371196 0.185515 O\n0.942984 0.371196 0.685515 O\n0.666959 0.060681 0.100441 O\n",
"nsites": 88,
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"elements": [
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"density": 6.074419046491476,
"density_atomic": 0.07023723808139498,
"volume": 1252.8966457653203,
"volume_molar": 8.5739999528757,
"formula_full": "Ca8 Ta16 Co8 O56",
"formula_reduced": "CaTa2CoO7",
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"spacegroup": 14
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{
"id": "mp-972493",
"created_at": "2022-09-04T14:48:10.172699Z",
"structure_string": "Sm2 Mg1 Ru1\n1.0\n0.000000 3.631272 3.631272\n3.631272 0.000000 3.631272\n3.631272 3.631272 0.000000\nSm Mg Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ru\n",
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"density": 7.388379541760419,
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"volume": 95.76489534460768,
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"formula_full": "Sm2 Mg1 Ru1",
"formula_reduced": "Sm2MgRu",
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"energy": -20.77754588,
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"updated_at": "2021-11-28T01:38:26.638000Z",
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{
"id": "mp-5326",
"created_at": "2022-09-04T14:48:10.185684Z",
"structure_string": "Yb1 Co2 Si2\n1.0\n-1.944644 1.944644 4.901727\n1.944644 -1.944644 4.901727\n1.944644 1.944644 -4.901727\nYb Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.630879 0.630879 0.000000 Si\n0.369121 0.369121 0.000000 Si\n",
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],
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"formula_full": "Yb1 Co2 Si2",
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{
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"structure_string": "Dy10 B4 O12 F18\n1.0\n0.000000 6.138079 0.000000\n-0.000797 0.000000 8.298116\n10.134210 -3.069040 -1.803162\nDy B O F\n10 4 12 18\ndirect\n0.187383 0.681231 0.611761 Dy\n0.575622 0.818769 0.388239 Dy\n0.812617 0.318769 0.388239 Dy\n0.424378 0.181231 0.611761 Dy\n0.000811 0.095639 0.780413 Dy\n0.220397 0.404361 0.219587 Dy\n0.999189 0.904361 0.219587 Dy\n0.779603 0.595639 0.780413 Dy\n0.391198 0.750000 0.000000 Dy\n0.608802 0.250000 0.000000 Dy\n0.484770 0.938424 0.777110 B\n0.707660 0.561576 0.222890 B\n0.515230 0.061576 0.222890 B\n0.292340 0.438424 0.777110 B\n0.647198 0.065321 0.817457 O\n0.829740 0.434679 0.182543 O\n0.352802 0.934679 0.182543 O\n0.170260 0.565321 0.817457 O\n0.282348 0.961791 0.682651 O\n0.599697 0.538209 0.317349 O\n0.717652 0.038209 0.317349 O\n0.400303 0.461791 0.682651 O\n0.303132 0.285446 0.813941 O\n0.489191 0.214554 0.186059 O\n0.696868 0.714554 0.186059 O\n0.510809 0.785446 0.813941 O\n0.866841 0.520456 0.578609 F\n0.288231 0.979544 0.421391 F\n0.133159 0.479544 0.421391 F\n0.711769 0.020456 0.578609 F\n0.946518 0.815469 0.736666 F\n0.209852 0.684531 0.263334 F\n0.053482 0.184531 0.263334 F\n0.790148 0.315469 0.736666 F\n0.016097 0.750000 0.000000 F\n0.983903 0.250000 0.000000 F\n0.500447 0.712461 0.551761 F\n0.948686 0.787539 0.448239 F\n0.499553 0.287539 0.448239 F\n0.051314 0.212461 0.551761 F\n0.288023 0.017391 0.936771 F\n0.351252 0.482609 0.063229 F\n0.711977 0.982609 0.063229 F\n0.648748 0.517391 0.936771 F\n",
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{
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"structure_string": "Ca1 Sb2 O6\n1.0\n2.658179 -4.604101 0.000000\n2.658179 4.604101 0.000000\n0.000000 0.000000 5.112904\nCa Sb O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n0.368221 0.368221 0.717207 O\n0.631779 0.000000 0.717207 O\n0.000000 0.631779 0.717207 O\n0.368221 0.000000 0.282793 O\n0.000000 0.368221 0.282793 O\n0.631779 0.631779 0.282793 O\n",
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"density": 5.036654903242316,
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{
"id": "mp-1220252",
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"structure_string": "Nd3 Ti4 O12\n1.0\n3.867444 -3.942129 0.000000\n3.867444 3.942129 0.000000\n0.000000 0.000000 7.752567\nNd Ti O\n3 4 12\ndirect\n0.258317 0.741683 0.000000 Nd\n0.750027 0.249973 0.000000 Nd\n0.253803 0.746197 0.500000 Nd\n0.251469 0.248558 0.742993 Ti\n0.751442 0.748531 0.742993 Ti\n0.751442 0.748531 0.257007 Ti\n0.251469 0.248558 0.257007 Ti\n0.490236 0.991481 0.764892 O\n0.008519 0.509764 0.235108 O\n0.490236 0.991481 0.235108 O\n0.008519 0.509764 0.764892 O\n0.483347 0.516653 0.709998 O\n0.483347 0.516653 0.290002 O\n0.213970 0.192919 0.500000 O\n0.807081 0.786030 0.500000 O\n0.998503 0.001497 0.809904 O\n0.998503 0.001497 0.190096 O\n0.309335 0.300565 0.000000 O\n0.699435 0.690665 0.000000 O\n",
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"formula_full": "Nd3 Ti4 O12",
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{
"id": "mp-1213842",
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"structure_string": "Cr6 Pb10 Cl2 O24\n1.0\n5.207615 -9.019854 0.000000\n5.207615 9.019854 0.000000\n0.000000 0.000000 7.379977\nCr Pb Cl O\n6 10 2 24\ndirect\n0.972827 0.382475 0.750000 Cr\n0.027173 0.617525 0.250000 Cr\n0.409648 0.027173 0.750000 Cr\n0.590352 0.972827 0.250000 Cr\n0.617525 0.590352 0.750000 Cr\n0.382475 0.409648 0.250000 Cr\n0.666667 0.333333 0.007062 Pb\n0.333333 0.666667 0.992938 Pb\n0.333333 0.666667 0.507062 Pb\n0.666667 0.333333 0.492938 Pb\n0.757163 0.014003 0.750000 Pb\n0.242837 0.985997 0.250000 Pb\n0.256840 0.242837 0.750000 Pb\n0.743160 0.757163 0.250000 Pb\n0.985997 0.743160 0.750000 Pb\n0.014003 0.256840 0.250000 Pb\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.510506 0.674839 0.750000 O\n0.489494 0.325161 0.250000 O\n0.164333 0.489494 0.750000 O\n0.835667 0.510506 0.250000 O\n0.325161 0.835667 0.750000 O\n0.674839 0.164333 0.250000 O\n0.909233 0.268340 0.936668 O\n0.090767 0.731660 0.063332 O\n0.359107 0.090767 0.936668 O\n0.090767 0.731660 0.436668 O\n0.640893 0.909233 0.063332 O\n0.909233 0.268340 0.563332 O\n0.731660 0.640893 0.936668 O\n0.640893 0.909233 0.436668 O\n0.268340 0.359107 0.063332 O\n0.359107 0.090767 0.563332 O\n0.268340 0.359107 0.436668 O\n0.731660 0.640893 0.563332 O\n0.875168 0.478978 0.750000 O\n0.124832 0.521022 0.250000 O\n0.603809 0.124832 0.750000 O\n0.396191 0.875168 0.250000 O\n0.521022 0.396191 0.750000 O\n0.478978 0.603809 0.250000 O\n",
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{
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"structure_string": "Mg1 Fe4 P4 O16\n1.0\n8.593805 -0.188042 0.362369\n-0.222430 9.499284 -0.048730\n-1.733315 0.013271 4.990055\nMg Fe P O\n1 4 4 16\ndirect\n0.009123 0.892068 0.645440 Mg\n0.204129 0.457838 0.427938 Fe\n0.343179 0.977440 0.048207 Fe\n0.706162 0.017752 0.979167 Fe\n0.802825 0.520799 0.538353 Fe\n0.171841 0.650675 0.865937 P\n0.296983 0.125891 0.588693 P\n0.703554 0.838284 0.414019 P\n0.803173 0.359027 0.122029 P\n0.992055 0.661663 0.679582 O\n0.161614 0.064716 0.710766 O\n0.205268 0.815901 0.929940 O\n0.270642 0.056841 0.314766 O\n0.286675 0.603681 0.716063 O\n0.178817 0.572448 0.115602 O\n0.308008 0.283681 0.577916 O\n0.452686 0.066655 0.795434 O\n0.557457 0.917196 0.233452 O\n0.660097 0.682358 0.437310 O\n0.795981 0.429882 0.854948 O\n0.664951 0.404916 0.235195 O\n0.774105 0.911510 0.691430 O\n0.812091 0.199694 0.094873 O\n0.842926 0.869153 0.281681 O\n0.953991 0.419928 0.351258 O\n",
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],
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"formula_full": "Mg1 Fe4 P4 O16",
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},
{
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"structure_string": "Dy2 Cl2 O1\n1.0\n4.111507 0.000000 0.000000\n0.000000 4.111507 0.000000\n0.000000 0.000000 13.006566\nDy Cl O\n2 2 1\ndirect\n0.500000 0.500000 0.158626 Dy\n0.500000 0.500000 0.841374 Dy\n0.500000 0.500000 0.651837 Cl\n0.500000 0.500000 0.348163 Cl\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Cl-Dy-O",
"density": 3.1108700225605377,
"density_atomic": 0.02274077636321111,
"volume": 219.8693624237363,
"volume_molar": 26.481684986543897,
"formula_full": "Dy2 Cl2 O1",
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},
{
"id": "mp-800838",
"created_at": "2022-09-04T14:48:10.020875Z",
"structure_string": "Mn2 Al2 P4 H30 O30\n1.0\n9.711474 0.000000 0.000000\n-1.600761 10.066206 0.000000\n-1.160236 -2.558561 6.423224\nMn Al P H O\n2 2 4 30 30\ndirect\n0.949689 0.676967 0.301648 Mn\n0.050311 0.323033 0.698352 Mn\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.646864 0.258152 0.297509 P\n0.253604 0.096097 0.298182 P\n0.746396 0.903903 0.701818 P\n0.353136 0.741848 0.702491 P\n0.945642 0.666820 0.012597 H\n0.780661 0.537775 0.003031 H\n0.995073 0.175038 0.149182 H\n0.468411 0.685757 0.069234 H\n0.857729 0.227118 0.144837 H\n0.448812 0.482881 0.130520 H\n0.460955 0.087385 0.122977 H\n0.196082 0.020318 0.057207 H\n0.690935 0.721361 0.260454 H\n0.219056 0.710964 0.307982 H\n0.442026 0.681182 0.317296 H\n0.753719 0.791260 0.420163 H\n0.918847 0.264981 0.405653 H\n0.162130 0.514421 0.372001 H\n0.971150 0.851898 0.599098 H\n0.028850 0.148102 0.400902 H\n0.837870 0.485579 0.627999 H\n0.081153 0.735019 0.594347 H\n0.246281 0.208740 0.579837 H\n0.557974 0.318818 0.682704 H\n0.780944 0.289036 0.692018 H\n0.309065 0.278639 0.739546 H\n0.803918 0.979682 0.942793 H\n0.539045 0.912615 0.877023 H\n0.551188 0.517119 0.869480 H\n0.142271 0.772882 0.855163 H\n0.531589 0.314243 0.930766 H\n0.004927 0.824962 0.850818 H\n0.219339 0.462225 0.996969 H\n0.054358 0.333180 0.987403 H\n0.877021 0.602048 0.067467 O\n0.910030 0.167572 0.082274 O\n0.402300 0.577184 0.103256 O\n0.565369 0.135461 0.132863 O\n0.272372 0.125928 0.139969 O\n0.781844 0.802541 0.328383 O\n0.804136 0.356895 0.288282 O\n0.093206 0.985852 0.289750 O\n0.342178 0.965317 0.340739 O\n0.134198 0.582037 0.298112 O\n0.576363 0.415488 0.338383 O\n0.480130 0.720707 0.420874 O\n0.633308 0.101618 0.391284 O\n0.006695 0.257543 0.460781 O\n0.309804 0.314013 0.397484 O\n0.690196 0.685987 0.602516 O\n0.993305 0.742457 0.539219 O\n0.366692 0.898382 0.608716 O\n0.519870 0.279293 0.579126 O\n0.423637 0.584512 0.661617 O\n0.865802 0.417963 0.701888 O\n0.657822 0.034683 0.659261 O\n0.906794 0.014148 0.710250 O\n0.195864 0.643105 0.711718 O\n0.218156 0.197459 0.671617 O\n0.727628 0.874072 0.860031 O\n0.434631 0.864539 0.867137 O\n0.597700 0.422816 0.896744 O\n0.089970 0.832428 0.917726 O\n0.122979 0.397952 0.932533 O\n",
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"H",
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],
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"density": 2.110197704925749,
"density_atomic": 0.10829412073564156,
"volume": 627.9195909997353,
"volume_molar": 5.5609120043559335,
"formula_full": "Mn2 Al2 P4 H30 O30",
"formula_reduced": "MnAlP2(HO)15",
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"energy": -325.37767614,
"energy_per_atom": -4.784965825588236,
"energy_above_hull": null,
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},
{
"id": "mp-1175778",
"created_at": "2022-09-04T14:48:10.022318Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.795434 0.000000 0.000000\n1.433028 6.422920 0.000000\n1.325083 0.237735 7.624321\nLi Mn Co O\n9 2 5 16\ndirect\n0.812614 0.617855 0.126344 Li\n0.938216 0.870829 0.382618 Li\n0.687582 0.379967 0.870485 Li\n0.557417 0.134177 0.619909 Li\n0.434887 0.871374 0.381736 Li\n0.317101 0.617321 0.130632 Li\n0.189941 0.381955 0.862148 Li\n0.064386 0.131188 0.625317 Li\n0.253956 0.497664 0.498916 Li\n0.996717 0.000194 0.001816 Mn\n0.127176 0.256246 0.255934 Mn\n0.375091 0.737155 0.743150 Co\n0.499170 0.001360 0.995720 Co\n0.624110 0.250675 0.252109 Co\n0.746697 0.499797 0.500033 Co\n0.881273 0.742971 0.740118 Co\n0.719962 0.958234 0.172145 O\n0.851912 0.192910 0.418222 O\n0.592881 0.702938 0.925085 O\n0.473978 0.445059 0.688847 O\n0.350101 0.189199 0.414039 O\n0.205779 0.955891 0.178422 O\n0.085565 0.710506 0.937486 O\n0.955189 0.446702 0.681793 O\n0.906699 0.290196 0.077724 O\n0.036436 0.538714 0.309531 O\n0.788258 0.055432 0.828740 O\n0.653709 0.806661 0.564588 O\n0.551533 0.537834 0.316562 O\n0.400263 0.303693 0.084297 O\n0.268759 0.060194 0.835161 O\n0.152644 0.815107 0.580376 O\n",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
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"updated_at": "2021-11-28T01:38:31.718000Z",
"spacegroup": 1
}
]
}