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{
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"results": [
{
"id": "mp-567878",
"created_at": "2022-09-04T14:44:07.463351Z",
"structure_string": "Al4 Tl4 Br16\n1.0\n7.633555 0.000000 0.000000\n0.000000 9.306418 0.000000\n0.000000 3.469753 12.921253\nAl Tl Br\n4 4 16\ndirect\n0.784382 0.714769 0.545648 Al\n0.215618 0.285231 0.454352 Al\n0.784382 0.285231 0.954352 Al\n0.215618 0.714769 0.045648 Al\n0.098858 0.000000 0.250000 Tl\n0.370408 0.500000 0.750000 Tl\n0.629592 0.500000 0.250000 Tl\n0.901142 0.000000 0.750000 Tl\n0.579207 0.165908 0.873990 Br\n0.265737 0.539391 0.400810 Br\n0.936993 0.781868 0.088937 Br\n0.063007 0.781868 0.588937 Br\n0.265737 0.460609 0.099190 Br\n0.420793 0.834092 0.126010 Br\n0.579207 0.834092 0.626010 Br\n0.249970 0.203614 0.634216 Br\n0.063007 0.218132 0.911063 Br\n0.750030 0.203614 0.134216 Br\n0.420793 0.165908 0.373990 Br\n0.750030 0.796386 0.365784 Br\n0.734263 0.539391 0.900810 Br\n0.249970 0.796386 0.865784 Br\n0.936993 0.218132 0.411063 Br\n0.734263 0.460609 0.599190 Br\n",
"nsites": 24,
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"elements": [
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"Tl",
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],
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"formula_full": "Al4 Tl4 Br16",
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"spacegroup": 13
},
{
"id": "mp-687081",
"created_at": "2022-09-04T14:44:07.467970Z",
"structure_string": "Yb4 Co4 O12\n1.0\n5.185925 0.000000 0.000000\n0.000000 5.388547 0.000000\n0.000000 0.000000 7.391650\nYb Co O\n4 4 12\ndirect\n0.983679 0.061074 0.250000 Yb\n0.516321 0.561075 0.250000 Yb\n0.483679 0.438926 0.750000 Yb\n0.016321 0.938925 0.750000 Yb\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.299788 0.703251 0.539797 O\n0.421302 0.987435 0.250000 O\n0.200212 0.203251 0.960203 O\n0.078698 0.487435 0.250000 O\n0.799788 0.796749 0.039797 O\n0.921302 0.512565 0.750000 O\n0.700212 0.296749 0.460203 O\n0.578698 0.012565 0.750000 O\n0.200212 0.203251 0.539797 O\n0.799788 0.796749 0.460203 O\n0.299788 0.703251 0.960203 O\n0.700212 0.296749 0.039797 O\n",
"nsites": 20,
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"elements": [
"Yb",
"Co",
"O"
],
"chemical_system": "Co-O-Yb",
"density": 9.002921195011757,
"density_atomic": 0.096825710902152,
"volume": 206.55670703219687,
"volume_molar": 6.219567823349857,
"formula_full": "Yb4 Co4 O12",
"formula_reduced": "YbCoO3",
"formula_anonymous": "ABC3",
"energy": -137.56296582,
"energy_per_atom": -6.878148291,
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"updated_at": "2021-11-28T01:36:26.353000Z",
"spacegroup": 62
},
{
"id": "mp-772519",
"created_at": "2022-09-04T14:44:07.473485Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.664613 0.000000 0.000000\n-0.116647 8.720462 0.000000\n-0.042878 -0.144867 10.071871\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.248118 0.916933 0.878715 Na\n0.245329 0.916852 0.379749 Na\n0.501040 0.745829 0.123493 Na\n0.500350 0.254204 0.376872 Na\n0.013208 0.735599 0.618027 Li\n0.487973 0.736197 0.619223 Li\n0.011218 0.734553 0.118915 Li\n0.511431 0.263068 0.880857 Li\n0.987348 0.263389 0.881900 Li\n0.989267 0.264534 0.381242 Li\n0.752905 0.082603 0.623885 Li\n0.758394 0.085328 0.120712 Li\n0.752734 0.640953 0.885810 Mn\n0.749587 0.639838 0.391363 Mn\n0.247166 0.357369 0.614316 Mn\n0.249808 0.358906 0.109004 Mn\n0.249876 0.588898 0.848231 P\n0.241172 0.588947 0.353093 P\n0.750034 0.405574 0.652104 P\n0.758097 0.405312 0.147278 P\n0.751047 0.955939 0.866012 C\n0.759059 0.952659 0.367146 C\n0.248800 0.051584 0.633621 C\n0.240633 0.054708 0.132110 C\n0.250920 0.902040 0.641331 O\n0.228390 0.905885 0.141158 O\n0.752317 0.903229 0.986685 O\n0.750104 0.901177 0.487991 O\n0.752062 0.860504 0.764914 O\n0.753912 0.856169 0.266650 O\n0.067188 0.679352 0.901547 O\n0.438625 0.679508 0.896778 O\n0.062866 0.685075 0.405833 O\n0.434008 0.677558 0.400261 O\n0.246014 0.587417 0.692560 O\n0.750903 0.575466 0.603083 O\n0.234424 0.582854 0.197700 O\n0.765951 0.572334 0.094916 O\n0.249276 0.419620 0.895431 O\n0.754152 0.412406 0.807625 O\n0.233806 0.422427 0.403493 O\n0.765519 0.416776 0.302353 O\n0.562692 0.313296 0.604639 O\n0.930708 0.312299 0.599890 O\n0.566606 0.315163 0.101039 O\n0.933891 0.305780 0.095815 O\n0.248164 0.137245 0.740157 O\n0.244994 0.140625 0.238540 O\n0.247075 0.116960 0.518757 O\n0.249847 0.118945 0.017058 O\n0.749043 0.102252 0.845328 O\n0.771945 0.097858 0.344788 O\n",
"nsites": 52,
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"elements": [
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"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.800349236919415,
"density_atomic": 0.08883390614603254,
"volume": 585.3620791425977,
"volume_molar": 6.779101608005738,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.26335117,
"energy_per_atom": -7.274295214807693,
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"updated_at": "2021-11-28T01:36:31.243000Z",
"spacegroup": 1
},
{
"id": "mp-555105",
"created_at": "2022-09-04T14:44:07.481551Z",
"structure_string": "Ta9 Pb12 O20 F29\n1.0\n-11.683676 11.683676 1.964705\n11.683676 -11.683676 1.964705\n11.683676 11.683676 -1.964705\nTa Pb O F\n9 12 20 29\ndirect\n0.899103 0.869821 0.768924 Ta\n0.130179 0.899103 0.029283 Ta\n0.231754 0.028186 0.259939 Ta\n0.100897 0.130179 0.231076 Ta\n0.869821 0.100897 0.970717 Ta\n0.028186 0.768246 0.796432 Ta\n0.000000 0.000000 0.000000 Ta\n0.768246 0.971814 0.740061 Ta\n0.971814 0.231754 0.203568 Ta\n0.210612 0.601879 0.812491 Pb\n0.672300 0.254042 0.926343 Pb\n0.398121 0.210612 0.608734 Pb\n0.601879 0.789388 0.391266 Pb\n0.101538 0.452475 0.554013 Pb\n0.452475 0.898462 0.350937 Pb\n0.327700 0.745958 0.073657 Pb\n0.745958 0.672300 0.418258 Pb\n0.789388 0.398121 0.187509 Pb\n0.254042 0.327700 0.581742 Pb\n0.898462 0.547525 0.445987 Pb\n0.547525 0.101538 0.649063 Pb\n0.956645 0.807071 0.763715 O\n0.255997 0.470113 0.726111 O\n0.047440 0.068294 0.115734 O\n0.363702 0.606609 0.970311 O\n0.931706 0.047440 0.979146 O\n0.068294 0.952560 0.020854 O\n0.636298 0.393391 0.029689 O\n0.952560 0.931706 0.884266 O\n0.807071 0.043355 0.850426 O\n0.043355 0.192929 0.236285 O\n0.192929 0.956645 0.149574 O\n0.830032 0.920207 0.750239 O\n0.470113 0.744003 0.214116 O\n0.920207 0.169968 0.090175 O\n0.744003 0.529887 0.273890 O\n0.079793 0.830032 0.909825 O\n0.393391 0.363702 0.757092 O\n0.529887 0.255997 0.785884 O\n0.169968 0.079793 0.249761 O\n0.606609 0.636298 0.242908 O\n0.162676 0.195881 0.358557 F\n0.422265 0.114094 0.536359 F\n0.307603 0.979847 0.287449 F\n0.577735 0.885906 0.463641 F\n0.900952 0.286406 0.187359 F\n0.329311 0.852327 0.181638 F\n0.147673 0.329311 0.476984 F\n0.224115 0.714945 0.939061 F\n0.996013 0.566225 0.562238 F\n0.714945 0.775885 0.490830 F\n0.114094 0.577735 0.691829 F\n0.837324 0.804119 0.641443 F\n0.670689 0.147673 0.818362 F\n0.713594 0.900952 0.614546 F\n0.852327 0.670689 0.523016 F\n0.692397 0.020153 0.712551 F\n0.775885 0.285055 0.060939 F\n0.286406 0.099048 0.385454 F\n0.566225 0.003987 0.570212 F\n0.500000 0.500000 0.000000 F\n0.804119 0.162676 0.966796 F\n0.885906 0.422265 0.308171 F\n0.020153 0.307603 0.327756 F\n0.285055 0.224115 0.509170 F\n0.979847 0.692397 0.672244 F\n0.433775 0.996013 0.429788 F\n0.003987 0.433775 0.437762 F\n0.099048 0.713594 0.812641 F\n0.195881 0.837324 0.033204 F\n",
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],
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"formula_full": "Ta9 Pb12 O20 F29",
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"energy": -516.9130221300001,
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"spacegroup": 87
},
{
"id": "mp-1212585",
"created_at": "2022-09-04T14:44:07.487477Z",
"structure_string": "K4 Ba4 V20 H16 O56\n1.0\n16.810875 0.000000 0.000000\n0.000000 9.441420 0.000000\n0.000000 5.413445 9.463679\nK Ba V H O\n4 4 20 16 56\ndirect\n0.585685 0.792622 0.223497 K\n0.414315 0.207378 0.776503 K\n0.085685 0.207378 0.276503 K\n0.914315 0.792622 0.723497 K\n0.881348 0.314775 0.053225 Ba\n0.118652 0.685225 0.946775 Ba\n0.381348 0.685225 0.446775 Ba\n0.618652 0.314775 0.553225 Ba\n0.806288 0.577591 0.372731 V\n0.193712 0.422409 0.627269 V\n0.306288 0.422409 0.127269 V\n0.693712 0.577591 0.872731 V\n0.938718 0.601222 0.166893 V\n0.061282 0.398778 0.833107 V\n0.438718 0.398778 0.333107 V\n0.561282 0.601222 0.666893 V\n0.417224 0.724517 0.041410 V\n0.582776 0.275483 0.958590 V\n0.917224 0.275483 0.458590 V\n0.082776 0.724517 0.541410 V\n0.952587 0.817342 0.309854 V\n0.047413 0.182658 0.690146 V\n0.452587 0.182658 0.190146 V\n0.547413 0.817342 0.809854 V\n0.569191 0.487965 0.110493 V\n0.430809 0.512035 0.889507 V\n0.069191 0.512035 0.389507 V\n0.930809 0.487965 0.610493 V\n0.393339 0.962716 0.560066 H\n0.606661 0.037284 0.439934 H\n0.893339 0.037284 0.939934 H\n0.106661 0.962716 0.060066 H\n0.244926 0.734491 0.217719 H\n0.755074 0.265509 0.782281 H\n0.744926 0.265509 0.282281 H\n0.255074 0.734491 0.717719 H\n0.732469 0.856030 0.013943 H\n0.267531 0.143970 0.986057 H\n0.232469 0.143970 0.486057 H\n0.767531 0.856030 0.513943 H\n0.727416 0.998741 0.203890 H\n0.272584 0.001259 0.796110 H\n0.227416 0.001259 0.296110 H\n0.772584 0.998741 0.703890 H\n0.595333 0.081699 0.010675 O\n0.404667 0.918301 0.989325 O\n0.095333 0.918301 0.489325 O\n0.904667 0.081699 0.510675 O\n0.961037 0.801311 0.147770 O\n0.038963 0.198689 0.852230 O\n0.461037 0.198689 0.352230 O\n0.538963 0.801311 0.647770 O\n0.950480 0.628446 0.003051 O\n0.049520 0.371554 0.996949 O\n0.450480 0.371554 0.496949 O\n0.549520 0.628446 0.503051 O\n0.930947 0.364677 0.264629 O\n0.069053 0.635323 0.735371 O\n0.430947 0.635323 0.235371 O\n0.569053 0.364677 0.764629 O\n0.846058 0.785318 0.324498 O\n0.153942 0.214682 0.675502 O\n0.346058 0.214682 0.175502 O\n0.653942 0.785318 0.824498 O\n0.559290 0.447095 0.285086 O\n0.440710 0.552905 0.714914 O\n0.059290 0.552905 0.214914 O\n0.940710 0.447095 0.785086 O\n0.538120 0.717556 0.019689 O\n0.461880 0.282444 0.980311 O\n0.038120 0.282444 0.480311 O\n0.961880 0.717556 0.519689 O\n0.708020 0.593205 0.373820 O\n0.291980 0.406795 0.626180 O\n0.208020 0.406795 0.126180 O\n0.791980 0.593205 0.873820 O\n0.668667 0.523917 0.070794 O\n0.331333 0.476083 0.929206 O\n0.168667 0.476083 0.429206 O\n0.831333 0.523917 0.570794 O\n0.315195 0.649888 0.052535 O\n0.684805 0.350112 0.947465 O\n0.815195 0.350112 0.447465 O\n0.184805 0.649888 0.552535 O\n0.566455 0.268855 0.144727 O\n0.433545 0.731145 0.855273 O\n0.066455 0.731145 0.355273 O\n0.933545 0.268855 0.644727 O\n0.833193 0.614103 0.193750 O\n0.166807 0.385897 0.806250 O\n0.333193 0.385897 0.306250 O\n0.666807 0.614103 0.693750 O\n0.946382 0.536169 0.397224 O\n0.053618 0.463831 0.602776 O\n0.446382 0.463831 0.102776 O\n0.553618 0.536169 0.897224 O\n0.961326 0.017950 0.245469 O\n0.038674 0.982050 0.754531 O\n0.461326 0.982050 0.254531 O\n0.538674 0.017950 0.745469 O\n",
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"formula_full": "K4 Ba4 V20 H16 O56",
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"spacegroup": 14
},
{
"id": "mp-1517570",
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"structure_string": "Ba2 Sm1 V1 O6\n1.0\n0.000000 -4.225549 -4.225549\n4.225549 0.000000 -4.225549\n4.225549 -4.225549 0.000000\nBa Sm V O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 V\n0.727399 0.272601 0.272601 O\n0.272601 0.727399 0.727399 O\n0.727399 0.272601 0.727399 O\n0.272601 0.727399 0.272601 O\n0.727399 0.727399 0.272601 O\n0.272601 0.272601 0.727399 O\n",
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{
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