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{
"id": "mp-1196601",
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"structure_string": "K4 Co2 C8 S8 N8 O6\n1.0\n0.000000 0.000000 4.534668\n11.323922 0.000000 0.000000\n0.000000 15.537444 0.000000\nK Co C S N O\n4 2 8 8 8 6\ndirect\n0.737866 0.129619 0.619397 K\n0.737866 0.870381 0.380603 K\n0.262134 0.629619 0.880603 K\n0.262134 0.370381 0.119397 K\n0.227153 0.000000 0.000000 Co\n0.772847 0.500000 0.500000 Co\n0.596207 0.914664 0.842571 C\n0.596207 0.085336 0.157429 C\n0.403793 0.414664 0.657429 C\n0.403793 0.585336 0.342571 C\n0.898738 0.765565 0.046355 C\n0.898738 0.234435 0.953645 C\n0.101262 0.265565 0.453645 C\n0.101262 0.734435 0.546355 C\n0.796547 0.842253 0.769017 S\n0.796547 0.157747 0.230983 S\n0.203453 0.342253 0.730983 S\n0.203453 0.657747 0.269017 S\n0.754026 0.637939 0.069835 S\n0.754026 0.362061 0.930165 S\n0.245974 0.137939 0.430165 S\n0.245974 0.862061 0.569835 S\n0.444520 0.955572 0.896788 N\n0.444520 0.044428 0.103212 N\n0.555480 0.455572 0.603212 N\n0.555480 0.544428 0.396788 N\n0.007732 0.856573 0.025425 N\n0.007732 0.143427 0.974575 N\n0.992267 0.356573 0.474575 N\n0.992267 0.643427 0.525425 N\n0.873188 0.500000 0.000000 O\n0.126812 0.000000 0.500000 O\n0.224177 0.208854 0.704983 O\n0.224177 0.791146 0.295017 O\n0.775823 0.708854 0.795017 O\n0.775823 0.291146 0.204983 O\n",
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},
{
"id": "mp-780843",
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"structure_string": "Li4 Fe2 Ni3 Sn1 P6 O24\n1.0\n8.466314 0.000000 0.000000\n3.926949 7.654887 0.000000\n3.938502 2.463434 7.244592\nLi Fe Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.254927 0.647060 0.850508 Li\n0.701201 0.358794 0.158100 Li\n0.362595 0.152456 0.701074 Li\n0.151846 0.697006 0.362067 Li\n0.984989 0.999438 0.995999 Fe\n0.512457 0.501932 0.497013 Fe\n0.857458 0.853004 0.851543 Ni\n0.644061 0.647915 0.645665 Ni\n0.353760 0.349301 0.352300 Ni\n0.146965 0.148361 0.152617 Sn\n0.749753 0.045424 0.458666 P\n0.447352 0.749385 0.043582 P\n0.055728 0.458833 0.752416 P\n0.943752 0.557185 0.255603 P\n0.559770 0.252760 0.946506 P\n0.254128 0.946341 0.557783 P\n0.889300 0.503723 0.700080 O\n0.689650 0.892354 0.485420 O\n0.946499 0.737697 0.088400 O\n0.451242 0.694601 0.896289 O\n0.978762 0.394834 0.193817 O\n0.750685 0.572471 0.404024 O\n0.749264 0.099486 0.924360 O\n0.550326 0.415676 0.764559 O\n0.825886 0.011819 0.602763 O\n0.401797 0.752067 0.573888 O\n0.898561 0.082468 0.249224 O\n0.606294 0.815978 0.991966 O\n0.398888 0.180867 0.988466 O\n0.101497 0.923186 0.750540 O\n0.592668 0.241974 0.437940 O\n0.189072 0.981484 0.397837 O\n0.436257 0.590985 0.238193 O\n0.241758 0.901908 0.085504 O\n0.250257 0.433242 0.591924 O\n0.046465 0.598803 0.820384 O\n0.525274 0.311871 0.106172 O\n0.081006 0.252929 0.902995 O\n0.315922 0.104752 0.522559 O\n0.101930 0.516630 0.324258 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.551133726382656,
"density_atomic": 0.0851947638899879,
"volume": 469.5124227546666,
"volume_molar": 7.068674745993072,
"formula_full": "Li4 Fe2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Fe2Ni3Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -289.96267352,
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"updated_at": "2021-11-28T01:34:36.629000Z",
"spacegroup": 1
},
{
"id": "mp-1218883",
"created_at": "2022-09-04T14:39:06.719864Z",
"structure_string": "Sr2 Ce1 Eu1 Cu2 Ru1 O10\n1.0\n2.757917 2.754192 0.000000\n-2.757917 2.754192 0.000000\n0.000000 2.744289 14.470642\nSr Ce Eu Cu Ru O\n2 1 1 2 1 10\ndirect\n0.575212 0.575212 0.841196 Sr\n0.417173 0.417173 0.152500 Sr\n0.293366 0.293366 0.412160 Ce\n0.704135 0.704135 0.590787 Eu\n0.141137 0.141137 0.713880 Cu\n0.854858 0.854858 0.286073 Cu\n0.972774 0.972774 0.000318 Ru\n0.062765 0.062765 0.866099 O\n0.926074 0.926074 0.136416 O\n0.645883 0.146563 0.704518 O\n0.146563 0.645883 0.704518 O\n0.348206 0.848898 0.299535 O\n0.848898 0.348206 0.299535 O\n0.752719 0.252706 0.494105 O\n0.252706 0.752719 0.494105 O\n0.474413 0.954117 0.002127 O\n0.954117 0.474413 0.002127 O\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Ce-Cu-Eu-O-Ru-Sr",
"density": 6.461952007932866,
"density_atomic": 0.07733137317971936,
"volume": 219.83315827706465,
"volume_molar": 7.787448369763778,
"formula_full": "Sr2 Ce1 Eu1 Cu2 Ru1 O10",
"formula_reduced": "Sr2CeEuCu2RuO10",
"formula_anonymous": "ABCD2E2F10",
"energy": -128.06651369,
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"updated_at": "2021-11-28T01:34:40.413000Z",
"spacegroup": 8
},
{
"id": "mp-1233136",
"created_at": "2022-09-04T14:48:29.863516Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.730403 -0.036564 -0.051853\n4.364710 -7.603456 -0.002123\n4.386316 -2.536294 -7.156354\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.132818 0.621607 0.624131 Mg\n0.767813 0.744678 0.743356 Fe\n0.412904 0.862039 0.863057 Fe\n0.953551 0.349333 0.348270 Fe\n0.016723 0.997565 0.992018 Co\n0.530564 0.490501 0.489008 Co\n0.572272 0.142214 0.142807 Sb\n0.260151 0.250343 0.543392 P\n0.260455 0.945501 0.251030 P\n0.261579 0.542479 0.946391 P\n0.757834 0.446766 0.048796 P\n0.758973 0.049158 0.745988 P\n0.759019 0.746586 0.445606 P\n0.086773 0.086576 0.330937 O\n0.086558 0.495814 0.086449 O\n0.087170 0.329814 0.496097 O\n0.233562 0.086862 0.738727 O\n0.443611 0.159332 0.394644 O\n0.311807 0.388666 0.552861 O\n0.236303 0.939891 0.087106 O\n0.311239 0.746430 0.389633 O\n0.587354 0.611115 0.991359 O\n0.314283 0.551134 0.746444 O\n0.773785 0.252211 0.056434 O\n0.587558 0.991752 0.809885 O\n0.443630 0.002129 0.160705 O\n0.236402 0.736318 0.941113 O\n0.734740 0.424049 0.241919 O\n0.442471 0.393170 0.004565 O\n0.737966 0.241264 0.598030 O\n0.773812 0.058064 0.916958 O\n0.736553 0.598969 0.423074 O\n0.587450 0.810639 0.610888 O\n0.775164 0.917695 0.250457 O\n0.933626 0.696590 0.487347 O\n0.933320 0.489064 0.881753 O\n0.933647 0.881808 0.696890 O\n",
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"elements": [
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],
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"density": 3.5174029000108287,
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"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
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"updated_at": "2021-11-28T01:39:42.517000Z",
"spacegroup": 146
},
{
"id": "mp-760044",
"created_at": "2022-09-04T14:39:10.410863Z",
"structure_string": "Na2 Li2 Mn2 P2 C2 O14\n1.0\n0.173352 0.000168 5.305916\n-0.000131 6.374331 0.000209\n-8.900867 0.000184 0.072461\nNa Li Mn P C O\n2 2 2 2 2 14\ndirect\n0.226892 0.470464 0.761387 Na\n0.773139 0.970453 0.238592 Na\n0.232133 0.940648 0.813367 Li\n0.767844 0.440632 0.186607 Li\n0.774193 0.768682 0.644707 Mn\n0.225661 0.268806 0.355298 Mn\n0.703801 0.266831 0.564107 P\n0.296175 0.766866 0.435858 P\n0.721172 0.734587 0.931218 C\n0.278835 0.234579 0.068851 C\n0.263986 0.200466 0.929248 O\n0.929885 0.758249 0.852002 O\n0.514869 0.746660 0.851141 O\n0.785562 0.074277 0.659551 O\n0.788385 0.459134 0.659346 O\n0.180104 0.768892 0.592767 O\n0.407279 0.270898 0.547003 O\n0.592684 0.770925 0.452950 O\n0.819885 0.268904 0.407243 O\n0.211630 0.959211 0.340648 O\n0.214418 0.574349 0.340423 O\n0.485197 0.246637 0.148937 O\n0.070158 0.258280 0.147976 O\n0.736102 0.700554 0.070770 O\n",
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],
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"density": 2.6452964841312254,
"density_atomic": 0.07970185934564668,
"volume": 301.1222096578464,
"volume_molar": 7.55583471884076,
"formula_full": "Na2 Li2 Mn2 P2 C2 O14",
"formula_reduced": "NaLiMnPCO7",
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"energy": -179.42216124,
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{
"id": "mp-766957",
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"structure_string": "Fe4 B4 P8 H20 N4 O36\n1.0\n8.390516 0.000000 0.000000\n0.000000 9.473411 0.000000\n0.000000 2.080396 9.577578\nFe B P H N O\n4 4 8 20 4 36\ndirect\n0.346494 0.788137 0.930619 Fe\n0.153506 0.788137 0.430619 Fe\n0.846494 0.211863 0.569381 Fe\n0.653506 0.211863 0.069381 Fe\n0.937550 0.667611 0.691564 B\n0.562450 0.667611 0.191564 B\n0.437550 0.332389 0.808436 B\n0.062450 0.332389 0.308436 B\n0.062411 0.924491 0.705118 P\n0.437589 0.924491 0.205118 P\n0.257123 0.578142 0.716341 P\n0.242877 0.578142 0.216341 P\n0.757123 0.421858 0.783659 P\n0.742877 0.421858 0.283659 P\n0.562411 0.075509 0.794882 P\n0.937589 0.075509 0.294882 P\n0.686366 0.887845 0.521545 H\n0.554193 0.845191 0.653921 H\n0.501310 0.829541 0.489129 H\n0.813634 0.887845 0.021545 H\n0.945807 0.845191 0.153921 H\n0.635050 0.714816 0.584389 H\n0.998690 0.829541 0.989129 H\n0.864950 0.714816 0.084389 H\n0.917462 0.600209 0.503464 H\n0.582538 0.600209 0.003464 H\n0.417462 0.399791 0.996536 H\n0.082538 0.399791 0.496536 H\n0.135050 0.285184 0.915611 H\n0.001310 0.170459 0.010871 H\n0.364950 0.285184 0.415611 H\n0.054193 0.154809 0.846079 H\n0.186366 0.112155 0.978455 H\n0.498690 0.170459 0.510871 H\n0.445807 0.154809 0.346079 H\n0.313634 0.112155 0.478455 H\n0.593899 0.819210 0.561228 N\n0.906101 0.819210 0.061228 N\n0.093899 0.180790 0.938772 N\n0.406101 0.180790 0.438772 N\n0.494174 0.923188 0.805729 O\n0.153128 0.887506 0.845964 O\n0.165757 0.911434 0.578438 O\n0.005826 0.923188 0.305729 O\n0.918834 0.813936 0.718786 O\n0.346872 0.887506 0.345964 O\n0.334243 0.911434 0.078438 O\n0.581166 0.813936 0.218786 O\n0.370496 0.655191 0.799074 O\n0.947457 0.686810 0.536415 O\n0.079510 0.591605 0.762204 O\n0.790240 0.589244 0.742477 O\n0.276396 0.629178 0.558257 O\n0.129504 0.655191 0.299074 O\n0.552543 0.686810 0.036415 O\n0.420490 0.591605 0.262204 O\n0.709760 0.589244 0.242477 O\n0.223604 0.629178 0.058257 O\n0.776396 0.370822 0.941743 O\n0.290240 0.410756 0.757523 O\n0.579510 0.408395 0.737796 O\n0.447457 0.313190 0.963585 O\n0.870496 0.344809 0.700926 O\n0.723604 0.370822 0.441743 O\n0.209760 0.410756 0.257523 O\n0.920490 0.408395 0.237796 O\n0.052543 0.313190 0.463585 O\n0.629504 0.344809 0.200926 O\n0.418834 0.186064 0.781214 O\n0.665757 0.088566 0.921562 O\n0.653128 0.112494 0.654036 O\n0.081166 0.186064 0.281214 O\n0.994174 0.076812 0.694271 O\n0.834243 0.088566 0.421562 O\n0.846872 0.112494 0.154036 O\n0.505826 0.076812 0.194271 O\n",
"nsites": 76,
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"formula_full": "Fe4 B4 P8 H20 N4 O36",
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"energy": -531.5058903400001,
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},
{
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"updated_at": "2021-11-28T01:34:30.686000Z",
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},
{
"id": "mp-645405",
"created_at": "2022-09-04T14:39:23.365845Z",
"structure_string": "Rb12 Li2 Pr22 Se24 Cl32 O72\n1.0\n-8.058455 8.058455 12.599747\n8.058455 -8.058455 12.599747\n8.058455 8.058455 -12.599747\nRb Li Pr Se Cl O\n12 2 22 24 32 72\ndirect\n0.379923 0.629391 0.009314 Rb\n0.876312 0.376312 0.252625 Rb\n0.129391 0.879923 0.009314 Rb\n0.629391 0.620077 0.249468 Rb\n0.376312 0.123688 0.500000 Rb\n0.620077 0.370609 0.990686 Rb\n0.623688 0.876312 0.500000 Rb\n0.370609 0.379923 0.750532 Rb\n0.123688 0.623688 0.747375 Rb\n0.870609 0.120077 0.990686 Rb\n0.120077 0.129391 0.249468 Rb\n0.879923 0.870609 0.750532 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.750000 0.493056 0.743056 Pr\n0.506944 0.250000 0.256944 Pr\n0.250000 0.993056 0.743056 Pr\n0.497512 0.997512 0.742508 Pr\n0.006944 0.750000 0.256944 Pr\n0.250000 0.506944 0.256944 Pr\n0.997512 0.255005 0.500000 Pr\n0.993056 0.250000 0.743056 Pr\n0.500000 0.500000 0.500000 Pr\n0.244995 0.502488 0.500000 Pr\n0.000000 0.500000 0.000000 Pr\n0.744995 0.244995 0.742508 Pr\n0.755005 0.497512 0.500000 Pr\n0.750000 0.006944 0.256944 Pr\n0.750000 0.750000 0.000000 Pr\n0.002488 0.744995 0.500000 Pr\n0.493056 0.750000 0.743056 Pr\n0.255005 0.755005 0.257492 Pr\n0.502488 0.002488 0.257492 Pr\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.250000 0.250000 0.000000 Pr\n0.436130 0.720940 0.500000 Se\n0.038486 0.010328 0.728838 Se\n0.220940 0.936130 0.500000 Se\n0.538486 0.809648 0.028158 Se\n0.309648 0.038486 0.028158 Se\n0.779060 0.063870 0.500000 Se\n0.218510 0.489672 0.028158 Se\n0.989672 0.718510 0.028158 Se\n0.010328 0.281490 0.971842 Se\n0.063870 0.563870 0.284810 Se\n0.718510 0.690352 0.728838 Se\n0.809648 0.781490 0.271162 Se\n0.720940 0.220940 0.284810 Se\n0.936130 0.436130 0.715190 Se\n0.461514 0.190352 0.971842 Se\n0.690352 0.961514 0.971842 Se\n0.563870 0.279060 0.500000 Se\n0.279060 0.779060 0.715190 Se\n0.510328 0.538486 0.728838 Se\n0.190352 0.218510 0.728838 Se\n0.489672 0.461514 0.271162 Se\n0.961514 0.989672 0.271162 Se\n0.281490 0.309648 0.271162 Se\n0.781490 0.510328 0.971842 Se\n0.582105 0.310085 0.741942 Cl\n0.184501 0.684501 0.021781 Cl\n0.077160 0.077160 0.000000 Cl\n0.159837 0.417895 0.727979 Cl\n0.577160 0.577160 0.000000 Cl\n0.931858 0.189915 0.272021 Cl\n0.075843 0.575843 0.500000 Cl\n0.422840 0.422840 0.000000 Cl\n0.684501 0.662720 0.500000 Cl\n0.924157 0.424157 0.500000 Cl\n0.575843 0.075843 0.500000 Cl\n0.068142 0.810085 0.727979 Cl\n0.922840 0.922840 0.000000 Cl\n0.662720 0.162720 0.978219 Cl\n0.917895 0.659837 0.727979 Cl\n0.082105 0.340163 0.272021 Cl\n0.424157 0.924157 0.500000 Cl\n0.810085 0.082105 0.741942 Cl\n0.162720 0.184501 0.500000 Cl\n0.189915 0.917895 0.258058 Cl\n0.659837 0.931858 0.741942 Cl\n0.815499 0.315499 0.978219 Cl\n0.837280 0.815499 0.500000 Cl\n0.337280 0.837280 0.021781 Cl\n0.417895 0.689915 0.258058 Cl\n0.840163 0.582105 0.272021 Cl\n0.689915 0.431858 0.272021 Cl\n0.340163 0.068142 0.258058 Cl\n0.315499 0.337280 0.500000 Cl\n0.431858 0.159837 0.741942 Cl\n0.310085 0.568142 0.727979 Cl\n0.568142 0.840163 0.258058 Cl\n0.405061 0.318510 0.328395 O\n0.182601 0.564053 0.376272 O\n0.576666 0.490116 0.671605 O\n0.923334 0.594939 0.913449 O\n0.806066 0.428507 0.869828 O\n0.817399 0.435947 0.623728 O\n0.193671 0.817399 0.381453 O\n0.737221 0.574633 0.913522 O\n0.594393 0.374051 0.500000 O\n0.806329 0.182601 0.618547 O\n0.762779 0.676301 0.837412 O\n0.558679 0.936238 0.130172 O\n0.161111 0.074633 0.837412 O\n0.693671 0.312218 0.376272 O\n0.306066 0.436238 0.377559 O\n0.925367 0.762779 0.086478 O\n0.076666 0.405061 0.086551 O\n0.509884 0.181490 0.086551 O\n0.823699 0.737221 0.162588 O\n0.681490 0.009884 0.086551 O\n0.009884 0.923334 0.328395 O\n0.374051 0.874051 0.779658 O\n0.490116 0.818510 0.913449 O\n0.423334 0.509884 0.328395 O\n0.661112 0.823699 0.086478 O\n0.941321 0.071493 0.377559 O\n0.564053 0.187782 0.381453 O\n0.094393 0.594393 0.220342 O\n0.318510 0.990116 0.913449 O\n0.436238 0.058679 0.130172 O\n0.094939 0.423334 0.913449 O\n0.574633 0.661112 0.837412 O\n0.338888 0.176301 0.913522 O\n0.563762 0.941321 0.869828 O\n0.935947 0.317399 0.623728 O\n0.838888 0.925367 0.162588 O\n0.193934 0.571493 0.130172 O\n0.405607 0.625949 0.500000 O\n0.074633 0.237221 0.913522 O\n0.428507 0.558679 0.622441 O\n0.571493 0.441321 0.377559 O\n0.064053 0.682601 0.376272 O\n0.625949 0.125949 0.220342 O\n0.818510 0.905061 0.328395 O\n0.441321 0.063762 0.869828 O\n0.682601 0.306329 0.618547 O\n0.990116 0.076666 0.671605 O\n0.063762 0.193934 0.622441 O\n0.693934 0.563762 0.622441 O\n0.874051 0.094393 0.500000 O\n0.181490 0.094939 0.671605 O\n0.312218 0.935946 0.618547 O\n0.187782 0.806329 0.623728 O\n0.262779 0.425367 0.086478 O\n0.237221 0.323699 0.162588 O\n0.323699 0.161112 0.086478 O\n0.676301 0.838888 0.913522 O\n0.306329 0.687782 0.623728 O\n0.317399 0.693671 0.381453 O\n0.812218 0.193671 0.376272 O\n0.928507 0.306066 0.869828 O\n0.687782 0.064053 0.381453 O\n0.125949 0.905607 0.500000 O\n0.905607 0.405607 0.779658 O\n0.936238 0.806066 0.377559 O\n0.058679 0.928507 0.622441 O\n0.176301 0.262779 0.837412 O\n0.905061 0.576666 0.086551 O\n0.435947 0.812218 0.618547 O\n0.071493 0.693934 0.130172 O\n0.425367 0.338888 0.162588 O\n0.594939 0.681490 0.671605 O\n",
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"elements": [
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],
"chemical_system": "Cl-Li-O-Pr-Rb-Se",
"density": 4.221793368630846,
"density_atomic": 0.050109314536245064,
"volume": 3272.84461018471,
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"formula_full": "Rb12 Li2 Pr22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiPr11Se12(Cl4O9)4",
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"energy": -1009.96789267,
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"updated_at": "2021-11-28T01:34:25.463000Z",
"spacegroup": 140
},
{
"id": "mp-1201631",
"created_at": "2022-09-04T14:39:26.324814Z",
"structure_string": "Al2 Cu12 H36 S2 Cl2 O38\n1.0\n-4.186622 -7.251442 -0.002164\n-4.185972 7.251067 0.001082\n-0.004746 -0.008220 -14.463182\nAl Cu H S Cl O\n2 12 36 2 2 38\ndirect\n0.333346 0.666681 0.501417 Al\n0.666665 0.333319 0.001417 Al\n0.759583 0.960483 0.499440 Cu\n0.200861 0.240384 0.499341 Cu\n0.039495 0.799147 0.499373 Cu\n0.799100 0.039517 0.999440 Cu\n0.960477 0.759616 0.999341 Cu\n0.240348 0.200853 0.999373 Cu\n0.466926 0.096547 0.481017 Cu\n0.629650 0.533057 0.480971 Cu\n0.903684 0.370421 0.481113 Cu\n0.370379 0.903453 0.981017 Cu\n0.096593 0.466943 0.980971 Cu\n0.533263 0.629579 0.981113 Cu\n0.206027 0.773101 0.243524 H\n0.567140 0.794061 0.243547 H\n0.226993 0.433260 0.243641 H\n0.432926 0.226899 0.743524 H\n0.773079 0.205939 0.743547 H\n0.793733 0.566740 0.743641 H\n0.996211 0.632666 0.243539 H\n0.636595 0.003890 0.243508 H\n0.366904 0.363276 0.243327 H\n0.363545 0.367334 0.743539 H\n0.632706 0.996110 0.743508 H\n0.003628 0.636724 0.743327 H\n0.204060 0.037677 0.368054 H\n0.833888 0.796116 0.368113 H\n0.962397 0.166243 0.368132 H\n0.166382 0.962323 0.868054 H\n0.037772 0.203884 0.868113 H\n0.796155 0.833757 0.868132 H\n0.460601 0.879615 0.358504 H\n0.419400 0.539527 0.358456 H\n0.120490 0.580774 0.358442 H\n0.580986 0.120385 0.858504 H\n0.879873 0.460473 0.858456 H\n0.539717 0.419226 0.858442 H\n0.850651 0.530718 0.612171 H\n0.679686 0.149056 0.612217 H\n0.469118 0.320132 0.612122 H\n0.319932 0.469282 0.112171 H\n0.530629 0.850944 0.112217 H\n0.148985 0.679868 0.112122 H\n0.576082 0.752175 0.635626 H\n0.175730 0.423485 0.635593 H\n0.247457 0.824388 0.635551 H\n0.823907 0.247825 0.135626 H\n0.752244 0.576515 0.135593 H\n0.423069 0.175612 0.135551 H\n0.999983 0.999932 0.718127 S\n0.000051 0.000068 0.218127 S\n0.667042 0.333383 0.336562 Cl\n0.333658 0.666617 0.836562 Cl\n0.116667 0.642813 0.232538 O\n0.526262 0.883425 0.232598 O\n0.357149 0.473862 0.232549 O\n0.473855 0.357187 0.732538 O\n0.642838 0.116575 0.732598 O\n0.883287 0.526138 0.732549 O\n0.215958 0.036126 0.437218 O\n0.820338 0.784144 0.437290 O\n0.963951 0.179714 0.437311 O\n0.179832 0.963874 0.937218 O\n0.036194 0.215856 0.937290 O\n0.784237 0.820286 0.937311 O\n0.468263 0.883424 0.426256 O\n0.415396 0.531876 0.426207 O\n0.116781 0.584754 0.426245 O\n0.584839 0.116576 0.926256 O\n0.883520 0.468124 0.926207 O\n0.532027 0.415246 0.926245 O\n0.848068 0.548167 0.544442 O\n0.699958 0.151888 0.544479 O\n0.451708 0.299976 0.544432 O\n0.299901 0.451833 0.044442 O\n0.548070 0.848112 0.044479 O\n0.151732 0.700024 0.044432 O\n0.051221 0.188804 0.752718 O\n0.137690 0.948736 0.752550 O\n0.811176 0.862257 0.752765 O\n0.862417 0.811196 0.252718 O\n0.188954 0.051264 0.252550 O\n0.948919 0.137743 0.252765 O\n0.558056 0.753207 0.568989 O\n0.194896 0.441758 0.568969 O\n0.246559 0.804935 0.568959 O\n0.804849 0.246793 0.068989 O\n0.753138 0.558242 0.068969 O\n0.441624 0.195065 0.068959 O\n0.999915 0.999965 0.615159 O\n0.999950 0.000035 0.115159 O\n",
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"elements": [
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],
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"volume_molar": 5.747778610206952,
"formula_full": "Al2 Cu12 H36 S2 Cl2 O38",
"formula_reduced": "AlCu6H18SClO19",
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"energy": -499.59993058,
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"updated_at": "2021-11-28T01:34:38.267000Z",
"spacegroup": 159
}
]
}