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{
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"results": [
{
"id": "mp-754784",
"created_at": "2022-09-04T14:48:28.243753Z",
"structure_string": "Li4 Mn6 Co2 O16\n1.0\n2.918646 -5.055243 0.000000\n2.918646 5.055243 0.000000\n0.000000 0.000000 9.649648\nLi Mn Co O\n4 6 2 16\ndirect\n0.333333 0.666667 0.886196 Li\n0.000000 0.000000 0.998136 Li\n0.000000 0.000000 0.498136 Li\n0.666667 0.333333 0.386196 Li\n0.168817 0.831183 0.215231 Mn\n0.168817 0.337634 0.215231 Mn\n0.662366 0.831183 0.215231 Mn\n0.337634 0.168817 0.715231 Mn\n0.831183 0.662366 0.715231 Mn\n0.831183 0.168817 0.715231 Mn\n0.333333 0.666667 0.493514 Co\n0.666667 0.333333 0.993514 Co\n0.158890 0.841110 0.606413 O\n0.035196 0.517598 0.330217 O\n0.333333 0.666667 0.108960 O\n0.000000 0.000000 0.311511 O\n0.000000 0.000000 0.811511 O\n0.158890 0.317781 0.606413 O\n0.482402 0.964804 0.330217 O\n0.482402 0.517598 0.330217 O\n0.317781 0.158890 0.106413 O\n0.682219 0.841110 0.606413 O\n0.517598 0.482402 0.830217 O\n0.517598 0.035196 0.830217 O\n0.666667 0.333333 0.608960 O\n0.841110 0.682219 0.106413 O\n0.964804 0.482402 0.830217 O\n0.841110 0.158890 0.106413 O\n",
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"volume": 284.75078274368366,
"volume_molar": 6.124318911438007,
"formula_full": "Li4 Mn6 Co2 O16",
"formula_reduced": "Li2Mn3CoO8",
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"spacegroup": 186
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{
"id": "mp-555247",
"created_at": "2022-09-04T14:48:28.220231Z",
"structure_string": "Dy6 Re2 O14\n1.0\n3.733395 -5.253132 0.000000\n3.733395 5.253132 0.000000\n0.000000 0.000000 7.438795\nDy Re O\n6 2 14\ndirect\n0.999845 0.466538 0.750000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000155 0.533462 0.250000 Dy\n0.466538 0.999845 0.250000 Dy\n0.533462 0.000155 0.750000 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.072682 0.320792 0.471020 O\n0.931677 0.068323 0.750000 O\n0.072682 0.320792 0.028980 O\n0.927318 0.679208 0.528980 O\n0.636718 0.363282 0.750000 O\n0.679208 0.927318 0.471020 O\n0.320792 0.072682 0.528980 O\n0.320792 0.072682 0.971020 O\n0.679208 0.927318 0.028980 O\n0.927318 0.679208 0.971020 O\n0.630866 0.369134 0.250000 O\n0.363282 0.636718 0.250000 O\n0.369134 0.630866 0.750000 O\n0.068323 0.931677 0.250000 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Dy-O-Re",
"density": 8.94298603292761,
"density_atomic": 0.07539939121507148,
"volume": 291.77954417757223,
"volume_molar": 7.9869885723908105,
"formula_full": "Dy6 Re2 O14",
"formula_reduced": "Dy3ReO7",
"formula_anonymous": "AB3C7",
"energy": -195.84038405,
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"updated_at": "2021-11-28T01:39:52.907000Z",
"spacegroup": 63
},
{
"id": "mp-2794",
"created_at": "2022-09-04T14:48:28.238792Z",
"structure_string": "Fe10 C4\n1.0\n2.253661 5.801294 0.000000\n-2.253661 5.801294 0.000000\n0.000000 0.657736 4.946085\nFe C\n10 4\ndirect\n0.181767 0.015022 0.583006 Fe\n0.984978 0.818233 0.916994 Fe\n0.203797 0.367577 0.310612 Fe\n0.632423 0.796203 0.189388 Fe\n0.796203 0.632423 0.689388 Fe\n0.367577 0.203797 0.810612 Fe\n0.015022 0.181767 0.083006 Fe\n0.818233 0.984978 0.416994 Fe\n0.567225 0.432775 0.750000 Fe\n0.432775 0.567225 0.250000 Fe\n0.201410 0.572475 0.578711 C\n0.427525 0.798590 0.921289 C\n0.798590 0.427525 0.421289 C\n0.572475 0.201410 0.078711 C\n",
"nsites": 14,
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"elements": [
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"C"
],
"chemical_system": "C-Fe",
"density": 7.786991688505326,
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"volume": 129.3317147748143,
"volume_molar": 5.563241365043595,
"formula_full": "Fe10 C4",
"formula_reduced": "Fe5C2",
"formula_anonymous": "A2B5",
"energy": -120.78611016,
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"updated_at": "2021-11-28T01:39:17.506000Z",
"spacegroup": 15
},
{
"id": "mp-777279",
"created_at": "2022-09-04T14:48:28.293703Z",
"structure_string": "Li20 Fe4 O4 F20\n1.0\n2.592883 4.451361 -0.004342\n1.609943 -0.000406 9.707311\n7.779370 -4.451778 -0.012397\nLi Fe O F\n20 4 4 20\ndirect\n0.894758 0.739333 0.528718 Li\n0.394772 0.739357 0.028723 Li\n0.095681 0.239335 0.461727 Li\n0.595716 0.239324 0.961727 Li\n0.360514 0.745912 0.375001 Li\n0.860555 0.745947 0.874999 Li\n0.632306 0.245889 0.617721 Li\n0.132288 0.245911 0.117749 Li\n0.885448 0.744189 0.222964 Li\n0.385444 0.744205 0.722956 Li\n0.141744 0.244197 0.804178 Li\n0.641771 0.244181 0.304223 Li\n0.241909 0.508359 0.572053 Li\n0.742016 0.508346 0.072089 Li\n0.987144 0.008353 0.657008 Li\n0.487134 0.008346 0.157017 Li\n0.762228 0.509772 0.414364 Li\n0.262189 0.509791 0.914350 Li\n0.490415 0.009749 0.838255 Li\n0.990391 0.009764 0.338284 Li\n0.738384 0.506379 0.759653 Fe\n0.019986 0.006433 0.999053 Fe\n0.238612 0.506423 0.259593 Fe\n0.519995 0.006429 0.499046 Fe\n0.068209 0.622006 0.393475 O\n0.568339 0.622071 0.893536 O\n0.806151 0.121961 0.480880 O\n0.306113 0.121987 0.980845 O\n0.192779 0.871756 0.191465 F\n0.692789 0.871783 0.691463 F\n0.440832 0.371796 0.442170 F\n0.940780 0.371772 0.942195 F\n0.575195 0.626247 0.223447 F\n0.075167 0.626281 0.723475 F\n0.297698 0.126270 0.649349 F\n0.797666 0.126257 0.149378 F\n0.688827 0.870173 0.349197 F\n0.188873 0.870171 0.849206 F\n0.429443 0.370141 0.769009 F\n0.929437 0.370155 0.269054 F\n0.207794 0.879574 0.520069 F\n0.707762 0.879559 0.020113 F\n0.926038 0.379514 0.613917 F\n0.426177 0.379544 0.113915 F\n0.565230 0.626264 0.555736 F\n0.065327 0.626278 0.055739 F\n0.800981 0.126273 0.810449 F\n0.300994 0.126248 0.310470 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.9859473064368944,
"density_atomic": 0.10706560672881225,
"volume": 448.3232427905608,
"volume_molar": 5.624720154300858,
"formula_full": "Li20 Fe4 O4 F20",
"formula_reduced": "Li5FeOF5",
"formula_anonymous": "ABC5D5",
"energy": -263.87553519,
"energy_per_atom": -5.497406983125,
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"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:25.224000Z",
"spacegroup": 9
},
{
"id": "mp-753261",
"created_at": "2022-09-04T14:48:28.306143Z",
"structure_string": "Li10 Mn2 Cr6 O16\n1.0\n-3.034923 5.181204 0.012011\n6.233007 7.121272 5.071917\n0.006333 3.467726 -4.902200\nLi Mn Cr O\n10 2 6 16\ndirect\n0.935267 0.096966 0.032245 Li\n0.935675 0.596947 0.532605 Li\n0.064331 0.403064 0.467377 Li\n0.064721 0.903049 0.967774 Li\n0.499951 0.249959 0.249654 Li\n0.500036 0.750047 0.750353 Li\n0.999697 0.249959 0.749906 Li\n0.000311 0.750047 0.250079 Li\n0.000108 0.249874 0.249979 Li\n0.999895 0.750136 0.750028 Li\n0.501517 0.749424 0.250929 Mn\n0.498492 0.250582 0.749063 Mn\n0.499974 0.999994 0.500042 Cr\n0.499991 0.500003 0.500012 Cr\n0.999951 0.500008 0.000007 Cr\n0.500003 0.499996 0.999983 Cr\n0.500027 0.999984 0.999998 Cr\n0.000024 0.999979 0.499999 Cr\n0.741681 0.388016 0.129862 O\n0.741500 0.887894 0.629588 O\n0.258524 0.112084 0.370431 O\n0.258302 0.611985 0.870130 O\n0.749668 0.614068 0.885118 O\n0.750501 0.114055 0.384797 O\n0.751174 0.613151 0.364255 O\n0.750143 0.113447 0.863566 O\n0.271063 0.614060 0.363742 O\n0.270759 0.114058 0.864525 O\n0.729242 0.885946 0.135492 O\n0.728942 0.385945 0.636240 O\n0.249908 0.886547 0.136396 O\n0.248810 0.386857 0.635740 O\n0.249495 0.885937 0.615219 O\n0.250308 0.385944 0.114867 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.9012043924701176,
"density_atomic": 0.10689584003801757,
"volume": 318.0666337240802,
"volume_molar": 5.633653056899336,
"formula_full": "Li10 Mn2 Cr6 O16",
"formula_reduced": "Li5MnCr3O8",
"formula_anonymous": "AB3C5D8",
"energy": -249.85820452,
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"updated_at": "2021-11-28T01:39:16.975000Z",
"spacegroup": 166
},
{
"id": "mp-26312",
"created_at": "2022-09-04T14:48:28.307467Z",
"structure_string": "Li8 Cu2 P4 O16\n1.0\n5.002483 0.000000 0.000000\n0.000000 6.345302 0.000000\n0.000000 0.232164 10.566488\nLi Cu P O\n8 2 4 16\ndirect\n0.938658 0.997379 0.845044 Li\n0.458335 0.260687 0.423508 Li\n0.541665 0.260687 0.923508 Li\n0.061342 0.997379 0.345044 Li\n0.941249 0.509726 0.836670 Li\n0.058751 0.509726 0.336670 Li\n0.434296 0.504662 0.660960 Li\n0.565704 0.504662 0.160960 Li\n0.577207 0.977084 0.160236 Cu\n0.422793 0.977084 0.660236 Cu\n0.573324 0.751084 0.405778 P\n0.951346 0.250464 0.592756 P\n0.426676 0.751084 0.905778 P\n0.048654 0.250464 0.092756 P\n0.523046 0.751133 0.045898 O\n0.959564 0.040787 0.164112 O\n0.537343 0.963695 0.841566 O\n0.462657 0.963695 0.341566 O\n0.123410 0.750747 0.895248 O\n0.364152 0.247985 0.091828 O\n0.876590 0.750747 0.395248 O\n0.476954 0.751133 0.545898 O\n0.546786 0.555439 0.840335 O\n0.453214 0.555439 0.340335 O\n0.053901 0.438688 0.666189 O\n0.946099 0.438688 0.166189 O\n0.944034 0.249932 0.954283 O\n0.055966 0.249932 0.454283 O\n0.635848 0.247985 0.591828 O\n0.040436 0.040787 0.664112 O\n",
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"volume": 335.40426628200197,
"volume_molar": 6.732839010182458,
"formula_full": "Li8 Cu2 P4 O16",
"formula_reduced": "Li4Cu(PO4)2",
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"updated_at": "2021-11-28T01:39:21.607000Z",
"spacegroup": 7
},
{
"id": "mp-1180429",
"created_at": "2022-09-04T14:48:28.308954Z",
"structure_string": "Na4 B8 O34\n1.0\n6.303228 5.156318 0.000000\n-6.303228 5.156318 0.000000\n0.000000 3.158841 12.544305\nNa B O\n4 8 34\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500045 0.499955 0.750000 Na\n0.499955 0.500045 0.250000 Na\n0.960951 0.234583 0.722237 B\n0.765417 0.039049 0.777763 B\n0.039049 0.765417 0.277763 B\n0.234583 0.960951 0.222237 B\n0.821248 0.221982 0.899055 B\n0.778018 0.178752 0.600945 B\n0.178752 0.778018 0.100945 B\n0.221982 0.821248 0.399055 B\n0.944311 0.055689 0.750000 O\n0.055689 0.944311 0.250000 O\n0.955601 0.318946 0.807495 O\n0.681054 0.044399 0.692505 O\n0.044399 0.681054 0.192505 O\n0.318946 0.955601 0.307495 O\n0.921060 0.292712 0.625495 O\n0.707288 0.078940 0.874505 O\n0.078940 0.707288 0.374505 O\n0.292712 0.921060 0.125495 O\n0.309254 0.242412 0.695460 O\n0.757588 0.690746 0.804540 O\n0.690746 0.757588 0.304540 O\n0.242412 0.309254 0.195460 O\n0.802638 0.276753 0.989174 O\n0.723247 0.197362 0.510826 O\n0.197362 0.723247 0.010826 O\n0.276753 0.802638 0.489174 O\n0.460658 0.535502 0.968931 O\n0.464498 0.539342 0.531069 O\n0.539342 0.464498 0.031069 O\n0.535502 0.460658 0.468931 O\n0.341355 0.103252 0.683287 O\n0.896748 0.658645 0.816713 O\n0.658645 0.896748 0.316713 O\n0.103252 0.341355 0.183287 O\n0.840844 0.800408 0.016002 O\n0.199592 0.159156 0.483998 O\n0.159156 0.199592 0.983998 O\n0.800408 0.840844 0.516002 O\n0.774450 0.709974 0.584069 O\n0.290026 0.225550 0.915931 O\n0.225550 0.290026 0.415931 O\n0.709974 0.774450 0.084069 O\n",
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"B",
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"volume": 815.4161531693929,
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"formula_full": "Na4 B8 O34",
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"formula_anonymous": "A2B4C17",
"energy": -281.7121053,
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{
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