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{
"id": "mp-1229178",
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"structure_string": "Al2 Co2 N2 F12\n1.0\n-3.492242 3.585145 4.987038\n3.492242 -3.585145 4.987038\n3.492242 3.585145 -4.987038\nAl Co N F\n2 2 2 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.625645 0.875645 0.750000 N\n0.374355 0.124355 0.250000 N\n0.324812 0.574812 0.750000 F\n0.946074 0.196074 0.750000 F\n0.304820 0.568862 0.127125 F\n0.941737 0.177695 0.372875 F\n0.941737 0.568862 0.764042 F\n0.304820 0.177695 0.735958 F\n0.675188 0.425188 0.250000 F\n0.053926 0.803926 0.250000 F\n0.695180 0.431138 0.872875 F\n0.058263 0.822305 0.627125 F\n0.058263 0.431138 0.235958 F\n0.695180 0.822305 0.264042 F\n",
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{
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"structure_string": "V4 Fe1 Ni1 O12\n1.0\n-1.490928 1.345340 5.561168\n6.826661 -0.005795 -0.083113\n-0.732832 6.801892 0.086405\nV Fe Ni O\n4 1 1 12\ndirect\n0.752406 0.205610 0.615175 V\n0.747946 0.615124 0.205698 V\n0.257096 0.387786 0.792138 V\n0.242972 0.792293 0.387568 V\n0.749345 0.086120 0.086318 Fe\n0.250280 0.914532 0.914267 Ni\n0.628994 0.038470 0.808932 O\n0.869984 0.809733 0.038990 O\n0.769669 0.085193 0.386659 O\n0.730910 0.385822 0.085526 O\n0.148064 0.195690 0.960290 O\n0.352442 0.960782 0.195841 O\n0.554047 0.372042 0.646608 O\n0.946035 0.646709 0.371446 O\n0.050498 0.346675 0.631239 O\n0.450127 0.630904 0.346586 O\n0.274293 0.619053 0.908082 O\n0.224894 0.907464 0.618638 O\n",
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"formula_full": "V4 Fe1 Ni1 O12",
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"updated_at": "2021-11-28T01:36:15.159000Z",
"spacegroup": 5
},
{
"id": "mp-625242",
"created_at": "2022-09-04T14:42:37.484741Z",
"structure_string": "Fe4 H4 O8\n1.0\n3.083707 0.000000 0.000000\n0.000000 4.606278 0.000000\n0.000000 0.000000 10.152653\nFe H O\n4 4 8\ndirect\n0.250000 0.522235 0.626404 Fe\n0.250000 0.977765 0.126404 Fe\n0.750000 0.477765 0.373596 Fe\n0.750000 0.022235 0.873596 Fe\n0.250000 0.021791 0.373901 H\n0.250000 0.478209 0.873901 H\n0.750000 0.978209 0.626099 H\n0.750000 0.521791 0.126099 H\n0.250000 0.192058 0.308397 O\n0.250000 0.307942 0.808397 O\n0.750000 0.807942 0.691603 O\n0.750000 0.692058 0.191603 O\n0.250000 0.707529 0.441611 O\n0.250000 0.792471 0.941611 O\n0.750000 0.292471 0.558389 O\n0.750000 0.207529 0.058389 O\n",
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"density": 4.092344923460945,
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"volume": 144.21246318661528,
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"formula_full": "Fe4 H4 O8",
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{
"id": "mp-807977",
"created_at": "2022-09-04T14:42:43.489833Z",
"structure_string": "Li3 V6 Fe4 Cu2 O24\n1.0\n8.198330 0.000000 0.000000\n-2.866944 9.556994 0.000000\n-1.532486 -2.203550 6.215172\nLi V Fe Cu O\n3 6 4 2 24\ndirect\n0.099550 0.395238 0.057476 Li\n0.000000 0.000000 0.000000 Li\n0.900450 0.604762 0.942524 Li\n0.766390 0.221555 0.161514 V\n0.379839 0.408349 0.232060 V\n0.159651 0.878344 0.389353 V\n0.840349 0.121656 0.610647 V\n0.620161 0.591651 0.767940 V\n0.233610 0.778445 0.838486 V\n0.488970 0.955310 0.296051 Fe\n0.893049 0.621674 0.550386 Fe\n0.106951 0.378326 0.449614 Fe\n0.511030 0.044690 0.703949 Fe\n0.702040 0.717089 0.214394 Cu\n0.297960 0.282911 0.785606 Cu\n0.320471 0.812966 0.058467 O\n0.953667 0.231739 0.191785 O\n0.665141 0.005191 0.215195 O\n0.259612 0.309256 0.008064 O\n0.766678 0.476225 0.280197 O\n0.511750 0.661097 0.274865 O\n0.065321 0.805089 0.165039 O\n0.854012 0.879661 0.500674 O\n0.468118 0.231585 0.286793 O\n0.352458 0.918189 0.438454 O\n0.923187 0.328471 0.530496 O\n0.251948 0.436059 0.336685 O\n0.748052 0.563941 0.663315 O\n0.076813 0.671529 0.469504 O\n0.647542 0.081811 0.561546 O\n0.531882 0.768415 0.713207 O\n0.145988 0.120339 0.499326 O\n0.934679 0.194911 0.834961 O\n0.488250 0.338903 0.725135 O\n0.233322 0.523775 0.719803 O\n0.740388 0.690744 0.991936 O\n0.334859 0.994809 0.784805 O\n0.046333 0.768261 0.808215 O\n0.679529 0.187034 0.941533 O\n",
"nsites": 39,
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"elements": [
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],
"chemical_system": "Cu-Fe-Li-O-V",
"density": 3.617727099074648,
"density_atomic": 0.08008750169167628,
"volume": 486.96736914261095,
"volume_molar": 7.519451391035087,
"formula_full": "Li3 V6 Fe4 Cu2 O24",
"formula_reduced": "Li3V6Fe4(CuO12)2",
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"energy": -236.14229395,
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"updated_at": "2021-11-28T01:35:56.198000Z",
"spacegroup": 2
},
{
"id": "mp-1078473",
"created_at": "2022-09-04T14:42:37.471013Z",
"structure_string": "Mn4 C4 O12\n1.0\n0.003561 -4.835328 0.556920\n-0.728594 0.654338 6.122156\n-7.597946 0.124026 1.260372\nMn C O\n4 4 12\ndirect\n0.313261 0.249808 0.504062 Mn\n0.686721 0.750197 0.995940 Mn\n0.313339 0.249894 0.004022 Mn\n0.686688 0.750128 0.495955 Mn\n0.812147 0.249878 0.250538 C\n0.812151 0.249875 0.750535 C\n0.187855 0.750123 0.249466 C\n0.187849 0.750121 0.749466 C\n0.079058 0.248839 0.254124 O\n0.079116 0.248836 0.754125 O\n0.920940 0.751159 0.245876 O\n0.920881 0.751144 0.745878 O\n0.673933 0.115951 0.379834 O\n0.673922 0.115952 0.879866 O\n0.326064 0.884050 0.120170 O\n0.326075 0.884045 0.620135 O\n0.319382 0.615610 0.383124 O\n0.319407 0.615622 0.883164 O\n0.680616 0.384390 0.116881 O\n0.680596 0.384378 0.616841 O\n",
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"elements": [
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"formula_full": "Mn4 C4 O12",
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"updated_at": "2021-11-28T01:36:02.939000Z",
"spacegroup": 2
},
{
"id": "mp-775904",
"created_at": "2022-09-04T14:42:37.472023Z",
"structure_string": "Li1 V4 O5 F7\n1.0\n5.160630 0.000000 0.000000\n-0.298550 5.404036 0.000000\n-0.003916 -0.393439 7.507661\nLi V O F\n1 4 5 7\ndirect\n0.515487 0.073869 0.191395 Li\n0.985417 0.970214 0.494074 V\n0.497763 0.520262 0.021839 V\n0.470138 0.481897 0.503114 V\n0.008163 0.005988 0.988826 V\n0.791736 0.709338 0.462124 O\n0.715173 0.818773 0.047203 O\n0.421403 0.503575 0.246595 O\n0.285784 0.208303 0.970072 O\n0.211216 0.282925 0.536707 O\n0.889401 0.023599 0.742401 F\n0.794144 0.303166 0.058119 F\n0.699016 0.192791 0.426793 F\n0.590273 0.497680 0.753969 F\n0.296046 0.793305 0.556269 F\n0.203022 0.703790 0.942373 F\n0.134251 0.984226 0.250843 F\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "F-Li-O-V",
"density": 3.3602732431351767,
"density_atomic": 0.08119388287675014,
"volume": 209.37537900244882,
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"formula_full": "Li1 V4 O5 F7",
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"spacegroup": 1
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{
"id": "mp-1210906",
"created_at": "2022-09-04T14:42:41.676016Z",
"structure_string": "Na2 Mn1 Sb2\n1.0\n7.170212 0.000000 0.000000\n0.000000 7.170212 0.000000\n0.000000 0.000000 14.564347\nNa Mn Sb\n2 1 2\ndirect\n0.500000 0.500000 0.623620 Na\n0.500000 0.500000 0.376380 Na\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.172583 Sb\n0.500000 0.500000 0.827417 Sb\n",
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"formula_full": "Na2 Mn1 Sb2",
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{
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"structure_string": "Ba2 Nd4 Co2 S10\n1.0\n-3.938815 3.938815 6.754286\n3.938815 -3.938815 6.754286\n3.938815 3.938815 -6.754286\nBa Nd Co S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.336960 0.163040 0.500000 Nd\n0.163040 0.663040 0.826079 Nd\n0.836960 0.336960 0.173921 Nd\n0.663040 0.836960 0.500000 Nd\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.490008 0.990008 0.209136 S\n0.219128 0.719128 0.209136 S\n0.509992 0.009992 0.790864 S\n0.009992 0.219128 0.500000 S\n0.719128 0.509992 0.500000 S\n0.990008 0.780872 0.500000 S\n0.280872 0.490008 0.500000 S\n0.780872 0.280872 0.790864 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
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{
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"structure_string": "Mg4 V4 O12\n1.0\n0.000000 -0.000001 -5.307298\n8.002978 -5.127789 -0.000001\n-2.669660 -5.130900 -0.000001\nMg V O\n4 4 12\ndirect\n0.488548 0.212609 0.638000 Mg\n0.488549 0.712538 0.137934 Mg\n0.988548 0.787391 0.362000 Mg\n0.988548 0.287462 0.862067 Mg\n0.486977 0.535102 0.605276 V\n0.986977 0.464898 0.394724 V\n0.487210 0.035093 0.105299 V\n0.987211 0.964907 0.894701 V\n0.485024 0.117337 0.352276 O\n0.485000 0.617374 0.852058 O\n0.985025 0.882663 0.647724 O\n0.985000 0.382626 0.147942 O\n0.237720 0.119268 0.880174 O\n0.237643 0.619342 0.380028 O\n0.237609 0.380332 0.619009 O\n0.237722 0.880425 0.118912 O\n0.737720 0.880732 0.119826 O\n0.737643 0.380658 0.619972 O\n0.737608 0.619668 0.380991 O\n0.737722 0.119575 0.881088 O\n",
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{
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"created_at": "2022-09-04T14:42:43.494670Z",
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