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{
"id": "mp-774813",
"created_at": "2022-09-04T14:48:20.531936Z",
"structure_string": "Rb2 Co1 B12 H20 O30\n1.0\n7.576973 0.000000 0.000000\n-0.296157 7.911900 0.000000\n-0.682915 -3.360946 10.594046\nRb Co B H O\n2 1 12 20 30\ndirect\n0.232932 0.364016 0.405126 Rb\n0.767068 0.635984 0.594874 Rb\n0.500000 0.000000 0.000000 Co\n0.045644 0.247349 0.953075 B\n0.173294 0.992068 0.797741 B\n0.150118 0.863830 0.564001 B\n0.342384 0.302305 0.884155 B\n0.383844 0.112777 0.651350 B\n0.396827 0.437957 0.712841 B\n0.603173 0.562043 0.287159 B\n0.616156 0.887223 0.348650 B\n0.657616 0.697695 0.115845 B\n0.849882 0.136170 0.435999 B\n0.826706 0.007932 0.202259 B\n0.954356 0.752651 0.046925 B\n0.114647 0.570582 0.949294 H\n0.109599 0.711580 0.379092 H\n0.209604 0.814778 0.897201 H\n0.229186 0.555470 0.165269 H\n0.196858 0.017896 0.124700 H\n0.284253 0.750915 0.248309 H\n0.367588 0.698101 0.743630 H\n0.366651 0.017518 0.215545 H\n0.373133 0.957690 0.407994 H\n0.490281 0.647401 0.956276 H\n0.509719 0.352599 0.043724 H\n0.626867 0.042310 0.592006 H\n0.633349 0.982482 0.784455 H\n0.632412 0.301899 0.256370 H\n0.715747 0.249085 0.751691 H\n0.803142 0.982104 0.875300 H\n0.770814 0.444530 0.834731 H\n0.790396 0.185222 0.102799 H\n0.890401 0.288420 0.620908 H\n0.885353 0.429418 0.050706 H\n0.040720 0.072416 0.884196 O\n0.086687 0.697231 0.965876 O\n0.085632 0.882746 0.679329 O\n0.069457 0.727860 0.464749 O\n0.180799 0.366214 0.948201 O\n0.293141 0.137219 0.773821 O\n0.288024 0.883335 0.856383 O\n0.189081 0.655097 0.231908 O\n0.286056 0.973869 0.548254 O\n0.384068 0.278993 0.619507 O\n0.321318 0.065693 0.146003 O\n0.396297 0.589584 0.675923 O\n0.469631 0.250155 0.969296 O\n0.587229 0.553892 0.161044 O\n0.432729 0.935674 0.327420 O\n0.567271 0.064326 0.672580 O\n0.412771 0.446108 0.838956 O\n0.530369 0.749845 0.030704 O\n0.603703 0.410416 0.324077 O\n0.678682 0.934307 0.853997 O\n0.615932 0.721007 0.380493 O\n0.713944 0.026131 0.451746 O\n0.810919 0.344903 0.768092 O\n0.711976 0.116665 0.143617 O\n0.706859 0.862781 0.226179 O\n0.819201 0.633786 0.051799 O\n0.930543 0.272140 0.535251 O\n0.914368 0.117254 0.320671 O\n0.913313 0.302769 0.034124 O\n0.959280 0.927584 0.115804 O\n",
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"density": 2.247908620143545,
"density_atomic": 0.10234696606740289,
"volume": 635.094546497771,
"volume_molar": 5.884044238335295,
"formula_full": "Rb2 Co1 B12 H20 O30",
"formula_reduced": "Rb2CoB12(H2O3)10",
"formula_anonymous": "AB2C12D20E30",
"energy": -440.17405794,
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"updated_at": "2021-11-28T01:38:53.186000Z",
"spacegroup": 2
},
{
"id": "mp-698151",
"created_at": "2022-09-04T14:48:24.937195Z",
"structure_string": "In4 P8 H16 N4 O32\n1.0\n8.442921 0.000000 0.000000\n0.000000 9.796401 0.000000\n0.000000 4.363840 8.799344\nIn P H N O\n4 8 16 4 32\ndirect\n0.628918 0.491542 0.742014 In\n0.128918 0.008458 0.257986 In\n0.371082 0.508458 0.257986 In\n0.871082 0.991542 0.742014 In\n0.676246 0.327526 0.507635 P\n0.176246 0.172474 0.492365 P\n0.323754 0.672474 0.492365 P\n0.823754 0.827526 0.507635 P\n0.564290 0.729886 0.907024 P\n0.064290 0.770114 0.092976 P\n0.435710 0.270114 0.092976 P\n0.935710 0.229886 0.907024 P\n0.492450 0.043947 0.814362 H\n0.992450 0.456053 0.185638 H\n0.507550 0.956053 0.185638 H\n0.007550 0.543947 0.814362 H\n0.382617 0.087015 0.938048 H\n0.882617 0.412985 0.061952 H\n0.617383 0.912985 0.061952 H\n0.117383 0.587015 0.938048 H\n0.353581 0.183731 0.752314 H\n0.853581 0.316269 0.247686 H\n0.646419 0.816269 0.247686 H\n0.146419 0.683731 0.752314 H\n0.299930 0.999979 0.841438 H\n0.799930 0.500021 0.158562 H\n0.700070 0.000021 0.158562 H\n0.200070 0.499979 0.841438 H\n0.383164 0.078115 0.837203 N\n0.883164 0.421885 0.162797 N\n0.616836 0.921885 0.162797 N\n0.116836 0.578115 0.837203 N\n0.583602 0.349876 0.630957 O\n0.083602 0.150124 0.369043 O\n0.416398 0.650124 0.369043 O\n0.916398 0.849876 0.630957 O\n0.582141 0.382664 0.358554 O\n0.082141 0.117336 0.641446 O\n0.417859 0.617336 0.641446 O\n0.917859 0.882664 0.358554 O\n0.725872 0.158569 0.559758 O\n0.225872 0.341431 0.440242 O\n0.274128 0.841431 0.440242 O\n0.774128 0.658569 0.559758 O\n0.844782 0.400555 0.476773 O\n0.344782 0.099445 0.523227 O\n0.155218 0.599445 0.523227 O\n0.655218 0.900555 0.476773 O\n0.651504 0.884680 0.854276 O\n0.151504 0.615320 0.145724 O\n0.348496 0.115320 0.145724 O\n0.848496 0.384680 0.854276 O\n0.525229 0.674444 0.078656 O\n0.025229 0.825556 0.921344 O\n0.474771 0.325556 0.921344 O\n0.974771 0.174444 0.078656 O\n0.662917 0.615530 0.876588 O\n0.162917 0.884470 0.123412 O\n0.337083 0.384470 0.123412 O\n0.837083 0.115530 0.876588 O\n0.391761 0.751861 0.845309 O\n0.891761 0.748139 0.154691 O\n0.608239 0.248139 0.154691 O\n0.108239 0.251861 0.845309 O\n",
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"volume_molar": 6.8482641615313975,
"formula_full": "In4 P8 H16 N4 O32",
"formula_reduced": "InP2H4NO8",
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"updated_at": "2021-11-28T01:39:05.209000Z",
"spacegroup": 14
},
{
"id": "mp-1518805",
"created_at": "2022-09-04T14:48:21.903903Z",
"structure_string": "Nd1 Eu1 Hf1 Cr1 O6\n1.0\n0.000000 -4.003212 -4.003212\n4.003212 -0.000000 -4.003212\n4.003212 -4.003212 0.000000\nNd Eu Hf Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 -0.000000 Cr\n0.753910 0.246090 0.246090 O\n0.246090 0.753910 0.753910 O\n0.753910 0.246090 0.753910 O\n0.246090 0.753910 0.246090 O\n0.753910 0.753910 0.246090 O\n0.246090 0.246090 0.753910 O\n",
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],
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"formula_full": "Nd1 Eu1 Hf1 Cr1 O6",
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"spacegroup": 216
},
{
"id": "mp-1348593",
"created_at": "2022-09-04T14:48:25.160196Z",
"structure_string": "Y4 Fe13 Si2 Sb2 O28\n1.0\n12.022972 2.863104 0.000000\n-12.022972 2.863104 0.000000\n0.000000 1.620800 9.282300\nY Fe Si Sb O\n4 13 2 2 28\ndirect\n0.074697 0.486910 0.656381 Y\n0.513090 0.925303 0.343619 Y\n0.925303 0.513090 0.343619 Y\n0.486910 0.074697 0.656381 Y\n0.917911 0.655872 0.645810 Fe\n0.663054 0.786749 0.328347 Fe\n0.344128 0.082089 0.354190 Fe\n0.082089 0.344128 0.354190 Fe\n0.336946 0.213251 0.671653 Fe\n0.289830 0.710170 0.000000 Fe\n0.213251 0.336946 0.671653 Fe\n0.000000 0.000000 0.000000 Fe\n0.427453 0.572547 0.000000 Fe\n0.786749 0.663054 0.328347 Fe\n0.655872 0.917911 0.645810 Fe\n0.572547 0.427453 0.000000 Fe\n0.710170 0.289830 0.000000 Fe\n0.248859 0.248859 0.293941 Si\n0.751141 0.751141 0.706059 Si\n0.862000 0.138000 0.000000 Sb\n0.138000 0.862000 0.000000 Sb\n0.720228 0.980361 0.404201 O\n0.127264 0.546869 0.388029 O\n0.959130 0.959130 0.341149 O\n0.315705 0.315705 0.117785 O\n0.872736 0.453131 0.611971 O\n0.279772 0.019639 0.595799 O\n0.008715 0.598321 0.103847 O\n0.991285 0.401679 0.896153 O\n0.684295 0.684295 0.882215 O\n0.118063 0.268366 0.891255 O\n0.311844 0.421690 0.361032 O\n0.019639 0.279772 0.595799 O\n0.401679 0.991285 0.896153 O\n0.731634 0.881937 0.108745 O\n0.578310 0.688156 0.638968 O\n0.040870 0.040870 0.658851 O\n0.268366 0.118063 0.891255 O\n0.881937 0.731634 0.108745 O\n0.598321 0.008715 0.103847 O\n0.124608 0.402913 0.120363 O\n0.875392 0.597087 0.879637 O\n0.421690 0.311844 0.361032 O\n0.402913 0.124608 0.120363 O\n0.546869 0.127264 0.388029 O\n0.688156 0.578310 0.638968 O\n0.597087 0.875392 0.879637 O\n0.980361 0.720228 0.404201 O\n0.453131 0.872736 0.611971 O\n",
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"formula_full": "Y4 Fe13 Si2 Sb2 O28",
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{
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"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n-9.017498 0.114830 -0.162981\n-0.164278 6.261094 -5.261002\n0.005957 -6.278716 -5.286834\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.766087 0.372689 0.379068 Na\n0.766561 0.624653 0.125178 Na\n0.237999 0.106114 0.128277 Na\n0.240550 0.611359 0.634318 Na\n0.656081 0.483002 0.733996 Mn\n0.656386 0.984186 0.234324 Mn\n0.344145 0.523863 0.260907 Mn\n0.342548 0.022233 0.758915 Mn\n0.569405 0.269632 0.019562 P\n0.566866 0.763557 0.512401 P\n0.431576 0.237015 0.482439 P\n0.432031 0.738107 0.980807 P\n0.924169 0.003089 0.266874 C\n0.923866 0.507186 0.760582 C\n0.079678 0.488811 0.238309 C\n0.071566 0.992825 0.740862 C\n0.943443 0.469241 0.229274 O\n0.936488 0.976064 0.731067 O\n0.858111 0.396365 0.651683 O\n0.858603 0.893017 0.157010 O\n0.822516 0.095933 0.362075 O\n0.822335 0.603112 0.853011 O\n0.675706 0.146820 0.093018 O\n0.669850 0.626706 0.570393 O\n0.668339 0.340075 0.896089 O\n0.663967 0.818067 0.376207 O\n0.530560 0.418008 0.166790 O\n0.574703 0.312680 0.558636 O\n0.574754 0.810659 0.060828 O\n0.523006 0.905984 0.653929 O\n0.472892 0.096052 0.333680 O\n0.428447 0.190771 0.946126 O\n0.422211 0.685928 0.438299 O\n0.473111 0.598193 0.831040 O\n0.331482 0.175461 0.609513 O\n0.329163 0.370683 0.418448 O\n0.331224 0.672482 0.106188 O\n0.330101 0.872242 0.919265 O\n0.180233 0.396891 0.142715 O\n0.170648 0.897810 0.643657 O\n0.138264 0.105311 0.847336 O\n0.142411 0.603765 0.344560 O\n0.059022 0.020347 0.278781 O\n0.058893 0.520914 0.775666 O\n",
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"formula_full": "Na4 Mn4 P4 C4 O28",
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{
"id": "mp-1046381",
"created_at": "2022-09-04T14:48:21.866082Z",
"structure_string": "Ba2 Al1 Tl1 Co2 O7\n1.0\n4.043025 0.000000 0.000000\n0.013550 4.267082 0.000000\n1.751049 0.080846 11.425004\nBa Al Tl Co O\n2 1 1 2 7\ndirect\n0.392446 0.517300 0.222419 Ba\n0.607265 0.520337 0.777264 Ba\n0.503617 0.371735 0.500483 Al\n0.000632 0.081280 0.000347 Tl\n0.864695 0.989288 0.374356 Co\n0.134027 0.987312 0.617466 Co\n0.925304 0.982614 0.186714 O\n0.802219 0.530606 0.387356 O\n0.330072 0.081121 0.411200 O\n0.664068 0.079766 0.594374 O\n0.499154 0.348021 0.001549 O\n0.197397 0.528740 0.610117 O\n0.079100 0.981876 0.816354 O\n",
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{
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"structure_string": "Ti3 Mn1 V2 P6 O24\n1.0\n7.406483 -4.353067 0.000000\n7.406483 4.353067 0.000000\n4.848023 0.000000 7.092381\nTi Mn V P O\n3 1 2 6 24\ndirect\n0.645846 0.645846 0.645846 Ti\n0.856704 0.856704 0.856704 Ti\n0.354133 0.354133 0.354133 Ti\n0.144747 0.144747 0.144747 Mn\n0.000794 0.000794 0.000794 V\n0.501572 0.501572 0.501572 V\n0.547113 0.952114 0.248556 P\n0.248556 0.547113 0.952114 P\n0.952114 0.248556 0.547113 P\n0.044622 0.746243 0.458152 P\n0.746243 0.458152 0.044622 P\n0.458152 0.044622 0.746243 P\n0.310885 0.496878 0.119790 O\n0.119790 0.310885 0.496878 O\n0.496878 0.119790 0.310885 O\n0.744618 0.940416 0.090163 O\n0.400258 0.978279 0.184966 O\n0.571905 0.758359 0.412172 O\n0.090163 0.744618 0.940416 O\n0.412172 0.571905 0.758359 O\n0.998904 0.813412 0.619291 O\n0.758359 0.412172 0.571905 O\n0.049713 0.898253 0.266120 O\n0.813412 0.619291 0.998904 O\n0.184966 0.400258 0.978279 O\n0.940416 0.090163 0.744618 O\n0.239424 0.585128 0.446748 O\n0.978279 0.184966 0.400258 O\n0.585128 0.446748 0.239424 O\n0.898253 0.266120 0.049713 O\n0.446748 0.239424 0.585128 O\n0.619291 0.998904 0.813412 O\n0.266120 0.049713 0.898253 O\n0.517854 0.888427 0.667451 O\n0.888427 0.667451 0.517854 O\n0.667451 0.517854 0.888427 O\n",
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