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{
"id": "mp-1247671",
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"structure_string": "Ca8 Mn4 Al4 O20\n1.0\n7.686455 0.000000 0.012129\n0.000000 7.581263 0.000000\n0.012241 0.000000 7.671173\nCa Mn Al O\n8 4 4 20\ndirect\n0.253043 0.267018 0.240886 Ca\n0.260274 0.255548 0.756683 Ca\n0.253043 0.732982 0.240886 Ca\n0.260274 0.744452 0.756683 Ca\n0.794108 0.267057 0.211374 Ca\n0.724652 0.269958 0.729126 Ca\n0.794108 0.732943 0.211374 Ca\n0.724652 0.730042 0.729126 Ca\n0.019818 0.500000 0.976678 Mn\n0.009338 0.500000 0.471538 Mn\n0.503777 0.000000 0.028641 Mn\n0.508990 0.000000 0.495883 Mn\n0.992363 0.000000 0.950895 Al\n0.972539 0.000000 0.524133 Al\n0.508645 0.500000 0.977076 Al\n0.499886 0.500000 0.510293 Al\n0.995432 0.500000 0.225570 O\n0.015329 0.500000 0.720902 O\n0.402735 0.000000 0.264490 O\n0.440858 0.000000 0.787075 O\n0.503835 0.500000 0.744890 O\n0.071961 0.000000 0.730965 O\n0.267998 0.500000 0.991294 O\n0.273161 0.500000 0.441376 O\n0.774292 0.000000 0.025182 O\n0.750966 0.000000 0.586468 O\n0.762758 0.500000 0.977009 O\n0.736891 0.500000 0.461428 O\n0.063181 0.210181 0.012608 O\n0.014655 0.202461 0.424324 O\n0.063181 0.789819 0.012608 O\n0.014655 0.797539 0.424324 O\n0.514989 0.266145 0.045432 O\n0.494312 0.249171 0.508675 O\n0.514989 0.733855 0.045432 O\n0.494312 0.750829 0.508675 O\n",
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{
"id": "mp-1221265",
"created_at": "2022-09-04T14:47:58.728142Z",
"structure_string": "Pr12 Ni28 P20\n1.0\n3.947395 0.000000 0.000000\n0.000000 16.581883 0.000000\n0.000000 8.271236 14.421324\nPr Ni P\n12 28 20\ndirect\n0.000000 0.118829 0.647647 Pr\n0.000000 0.647158 0.233747 Pr\n0.000000 0.236209 0.119973 Pr\n0.500000 0.879131 0.354675 Pr\n0.500000 0.353513 0.764827 Pr\n0.500000 0.766363 0.880536 Pr\n0.000000 0.382900 0.441499 Pr\n0.000000 0.441559 0.175830 Pr\n0.000000 0.174940 0.383927 Pr\n0.500000 0.616211 0.558901 Pr\n0.500000 0.559216 0.824763 Pr\n0.500000 0.825041 0.615989 Pr\n0.000000 0.932612 0.827778 Ni\n0.000000 0.827131 0.240077 Ni\n0.000000 0.248023 0.925514 Ni\n0.500000 0.075143 0.174390 Ni\n0.500000 0.174632 0.752097 Ni\n0.500000 0.750673 0.075073 Ni\n0.000000 0.298255 0.657816 Ni\n0.000000 0.658722 0.043005 Ni\n0.000000 0.042001 0.300620 Ni\n0.500000 0.695585 0.347705 Ni\n0.500000 0.343908 0.957333 Ni\n0.500000 0.956525 0.696318 Ni\n0.000000 0.717396 0.774041 Ni\n0.000000 0.774114 0.508303 Ni\n0.000000 0.509436 0.716630 Ni\n0.500000 0.284165 0.225646 Ni\n0.500000 0.225611 0.491597 Ni\n0.500000 0.491184 0.283273 Ni\n0.000000 0.987295 0.564918 Ni\n0.000000 0.564774 0.447446 Ni\n0.000000 0.447168 0.986780 Ni\n0.500000 0.013394 0.433520 Ni\n0.500000 0.435265 0.551516 Ni\n0.500000 0.553914 0.013696 Ni\n0.000000 0.088983 0.057226 Ni\n0.500000 0.942775 0.148682 Ni\n0.500000 0.148975 0.910134 Ni\n0.500000 0.904570 0.939543 Ni\n0.000000 0.667198 0.666412 P\n0.500000 0.333267 0.333569 P\n0.000000 0.819734 0.984771 P\n0.000000 0.979634 0.201147 P\n0.000000 0.195553 0.818453 P\n0.500000 0.182295 0.020093 P\n0.500000 0.017511 0.796408 P\n0.500000 0.796207 0.186875 P\n0.000000 0.609093 0.929651 P\n0.000000 0.929648 0.461495 P\n0.000000 0.461542 0.608738 P\n0.500000 0.392974 0.070212 P\n0.500000 0.070195 0.538462 P\n0.500000 0.537775 0.391155 P\n0.000000 0.873937 0.722895 P\n0.000000 0.722725 0.403294 P\n0.000000 0.404725 0.872323 P\n0.500000 0.127732 0.277337 P\n0.500000 0.277642 0.596060 P\n0.500000 0.595315 0.127655 P\n",
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"elements": [
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"volume": 943.9512530262672,
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"formula_full": "Pr12 Ni28 P20",
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},
{
"id": "mp-756462",
"created_at": "2022-09-04T14:47:57.577141Z",
"structure_string": "Cr1 Cu3 P4 O16\n1.0\n5.900041 0.000000 0.000000\n0.000000 4.855166 0.000000\n0.000000 0.292104 9.810654\nCr Cu P O\n1 3 4 16\ndirect\n0.000000 0.038382 0.721015 Cr\n0.500000 0.940320 0.282746 Cu\n0.500000 0.606029 0.791038 Cu\n0.000000 0.428511 0.217687 Cu\n0.000000 0.902985 0.401744 P\n0.000000 0.586935 0.904337 P\n0.500000 0.425238 0.099844 P\n0.500000 0.080048 0.595829 P\n0.000000 0.832211 0.555012 O\n0.204333 0.759618 0.329462 O\n0.795667 0.759618 0.329462 O\n0.500000 0.760482 0.615880 O\n0.500000 0.738822 0.116910 O\n0.198382 0.752954 0.828468 O\n0.801618 0.752954 0.828468 O\n0.000000 0.653169 0.056163 O\n0.500000 0.372163 0.944838 O\n0.702346 0.265194 0.170913 O\n0.297654 0.265194 0.170913 O\n0.000000 0.281849 0.879109 O\n0.000000 0.221428 0.384448 O\n0.710007 0.211122 0.666977 O\n0.289993 0.211122 0.666977 O\n0.500000 0.153648 0.441759 O\n",
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"density_atomic": 0.08539927220378855,
"volume": 281.03283998403083,
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"formula_full": "Cr1 Cu3 P4 O16",
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{
"id": "mp-1174032",
"created_at": "2022-09-04T14:47:57.399955Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.939370 0.000000 0.000000\n0.000000 5.044631 0.000000\n0.000000 2.020298 9.560380\nLi Mn Co O\n5 1 2 8\ndirect\n0.000000 0.732167 0.751305 Li\n0.500000 0.002747 0.499375 Li\n0.000000 0.255023 0.252719 Li\n0.500000 0.495753 0.993554 Li\n0.500000 0.262352 0.753367 Li\n0.000000 0.011586 0.991930 Mn\n0.000000 0.493585 0.511662 Co\n0.500000 0.735539 0.251855 Co\n0.000000 0.169452 0.609099 O\n0.500000 0.387941 0.374516 O\n0.000000 0.648080 0.127792 O\n0.500000 0.889859 0.889309 O\n0.000000 0.353327 0.883787 O\n0.500000 0.625743 0.615490 O\n0.000000 0.836605 0.378105 O\n0.500000 0.100240 0.116136 O\n",
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],
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"density_atomic": 0.11286548867029114,
"volume": 141.76166858888175,
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"formula_full": "Li5 Mn1 Co2 O8",
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{
"id": "mp-1233484",
"created_at": "2022-09-04T14:47:57.037775Z",
"structure_string": "Ca1 Nd4 Rh4 O12\n1.0\n6.240499 0.873049 0.000000\n1.005550 6.311530 0.000000\n0.000000 0.000000 7.555809\nCa Nd Rh O\n1 4 4 12\ndirect\n0.918878 0.834762 0.750000 Ca\n0.484703 0.574366 0.750000 Nd\n0.043890 0.940785 0.250000 Nd\n0.170763 0.161992 0.750000 Nd\n0.525779 0.385862 0.250000 Nd\n0.495497 0.978673 0.486009 Rh\n0.978160 0.503594 0.478919 Rh\n0.978160 0.503594 0.021081 Rh\n0.495497 0.978673 0.013991 Rh\n0.756801 0.104376 0.446923 O\n0.327987 0.338506 0.539012 O\n0.649320 0.646618 0.051618 O\n0.222457 0.855272 0.945956 O\n0.222457 0.855272 0.554044 O\n0.649320 0.646618 0.448382 O\n0.327987 0.338506 0.960988 O\n0.756801 0.104376 0.053077 O\n0.372539 0.059227 0.250000 O\n0.877074 0.480772 0.750000 O\n0.104533 0.559040 0.250000 O\n0.566397 0.919948 0.750000 O\n",
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"spacegroup": 6
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{
"id": "mp-1235067",
"created_at": "2022-09-04T14:47:56.870256Z",
"structure_string": "K2 Li1 S2 O4 F2\n1.0\n4.937944 0.000000 -1.833450\n0.000000 5.460115 0.000000\n-0.566209 0.000000 7.320042\nK Li S O F\n2 1 2 4 2\ndirect\n0.161746 0.250000 0.233176 K\n0.864871 0.750000 0.795400 K\n0.135940 0.750000 0.460462 Li\n0.385456 0.250000 0.772664 S\n0.600437 0.750000 0.198699 S\n0.319855 0.477883 0.647190 O\n0.701147 0.975702 0.323385 O\n0.701147 0.524298 0.323385 O\n0.319855 0.022117 0.647190 O\n0.117764 0.750000 0.203985 F\n0.900115 0.250000 0.848166 F\n",
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"formula_full": "K2 Li1 S2 O4 F2",
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{
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"structure_string": "Ca4 Al5 Fe1 Si6 H2 O26\n1.0\n5.680030 0.000000 0.000000\n0.000000 8.976313 0.000000\n0.000000 4.388349 9.279069\nCa Al Fe Si H O\n4 5 1 6 2 26\ndirect\n0.500000 0.239811 0.156650 Ca\n0.000000 0.759284 0.846382 Ca\n0.500000 0.390591 0.423011 Ca\n0.000000 0.607983 0.578069 Ca\n0.750149 0.996532 0.001665 Al\n0.249851 0.996532 0.001665 Al\n0.750561 0.000929 0.499560 Al\n0.249439 0.000929 0.499560 Al\n0.000000 0.710911 0.225494 Al\n0.500000 0.290668 0.779152 Fe\n0.000000 0.322406 0.273930 Si\n0.500000 0.685574 0.724531 Si\n0.500000 0.816907 0.315824 Si\n0.000000 0.181385 0.683042 Si\n0.500000 0.660627 0.048799 Si\n0.000000 0.337249 0.953027 Si\n0.000000 0.939477 0.325916 H\n0.500000 0.061330 0.673308 H\n0.500000 0.482346 0.179938 O\n0.000000 0.514844 0.820953 O\n0.737269 0.700627 0.349614 O\n0.231535 0.302326 0.643592 O\n0.768465 0.302326 0.643592 O\n0.262731 0.700627 0.349614 O\n0.746877 0.763219 0.045156 O\n0.244114 0.230785 0.959987 O\n0.755886 0.230785 0.959987 O\n0.253123 0.763219 0.045156 O\n0.000000 0.939796 0.131946 O\n0.500000 0.046221 0.872283 O\n0.000000 0.365834 0.101143 O\n0.500000 0.633068 0.899248 O\n0.000000 0.490382 0.294743 O\n0.500000 0.525534 0.691530 O\n0.500000 0.960346 0.144074 O\n0.000000 0.039833 0.856096 O\n0.500000 0.936688 0.403420 O\n0.000000 0.061697 0.596699 O\n0.000000 0.919224 0.427742 O\n0.500000 0.081875 0.571243 O\n0.765002 0.210379 0.343761 O\n0.262285 0.794260 0.657568 O\n0.737715 0.794260 0.657568 O\n0.234998 0.210379 0.343761 O\n",
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{
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"structure_string": "Li8 V4 O8 F4\n1.0\n-0.004102 5.191335 0.009884\n0.006447 0.014023 7.369753\n5.993086 -0.004737 0.005345\nLi V O F\n8 4 8 4\ndirect\n0.658206 0.848855 0.000881 Li\n0.340333 0.156311 0.999141 Li\n0.296964 0.137845 0.500839 Li\n0.692749 0.856043 0.499230 Li\n0.851664 0.132246 0.259272 Li\n0.853118 0.132245 0.739623 Li\n0.155766 0.855414 0.267656 Li\n0.157257 0.855422 0.733232 Li\n0.495181 0.508458 0.242533 V\n0.494419 0.507097 0.757555 V\n0.000613 0.501134 0.999945 V\n0.008617 0.503801 0.499870 V\n0.331104 0.659507 0.999155 O\n0.655587 0.353914 0.000936 O\n0.344146 0.647601 0.500043 O\n0.997861 0.997878 0.499971 O\n0.832664 0.647155 0.252010 O\n0.832604 0.645633 0.747491 O\n0.167751 0.353142 0.251395 O\n0.167974 0.351890 0.748541 O\n0.998570 0.001243 0.000050 F\n0.664828 0.339196 0.500544 F\n0.500579 0.004256 0.242951 F\n0.501441 0.003715 0.757090 F\n",
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{
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