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{
"id": "mp-1038368",
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"structure_string": "Hf1 Mg30 C1 O32\n1.0\n8.645222 0.000000 0.000000\n0.000000 8.645222 0.000000\n0.000000 0.000000 8.486641\nHf Mg C O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.234419 0.234419 0.000000 Mg\n0.765581 0.234419 0.000000 Mg\n0.234419 0.765581 0.000000 Mg\n0.765581 0.765581 0.000000 Mg\n0.247082 0.247082 0.500000 Mg\n0.752918 0.247082 0.500000 Mg\n0.247082 0.752918 0.500000 Mg\n0.752918 0.752918 0.500000 Mg\n0.245184 0.000000 0.244910 Mg\n0.754816 0.000000 0.244910 Mg\n0.241251 0.500000 0.254610 Mg\n0.758749 0.500000 0.254610 Mg\n0.245184 0.000000 0.755090 Mg\n0.754816 0.000000 0.755090 Mg\n0.241251 0.500000 0.745390 Mg\n0.758749 0.500000 0.745390 Mg\n0.000000 0.245184 0.244910 Mg\n0.500000 0.241251 0.254610 Mg\n0.000000 0.754816 0.244910 Mg\n0.500000 0.758749 0.254610 Mg\n0.000000 0.245184 0.755090 Mg\n0.500000 0.241251 0.745390 Mg\n0.000000 0.754816 0.755090 Mg\n0.500000 0.758749 0.745390 Mg\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.261998 O\n0.500000 0.000000 0.255047 O\n0.000000 0.500000 0.255047 O\n0.500000 0.500000 0.247182 O\n0.000000 0.000000 0.738002 O\n0.500000 0.000000 0.744953 O\n0.000000 0.500000 0.744953 O\n0.500000 0.500000 0.752818 O\n0.250937 0.250937 0.248967 O\n0.749063 0.250937 0.248967 O\n0.250937 0.749063 0.248967 O\n0.749063 0.749063 0.248967 O\n0.250937 0.250937 0.751033 O\n0.749063 0.250937 0.751033 O\n0.250937 0.749063 0.751033 O\n0.749063 0.749063 0.751033 O\n0.281230 0.000000 0.000000 O\n0.718770 0.000000 0.000000 O\n0.259082 0.500000 0.000000 O\n0.740918 0.500000 0.000000 O\n0.251719 0.000000 0.500000 O\n0.748281 0.000000 0.500000 O\n0.252778 0.500000 0.500000 O\n0.747222 0.500000 0.500000 O\n0.000000 0.281230 0.000000 O\n0.500000 0.259082 0.000000 O\n0.000000 0.718770 0.000000 O\n0.500000 0.740918 0.000000 O\n0.000000 0.251719 0.500000 O\n0.500000 0.252778 0.500000 O\n0.000000 0.748281 0.500000 O\n0.500000 0.747222 0.500000 O\n",
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"spacegroup": 123
},
{
"id": "mp-1209965",
"created_at": "2022-09-04T14:41:54.469764Z",
"structure_string": "Nb4 S4 I4\n1.0\n0.000000 5.419016 5.419016\n5.419016 0.000000 5.419016\n5.419016 5.419016 0.000000\nNb S I\n4 4 4\ndirect\n0.347187 0.347187 0.347187 Nb\n0.347187 0.347187 0.958439 Nb\n0.347187 0.958439 0.347187 Nb\n0.958439 0.347187 0.347187 Nb\n0.125881 0.125881 0.125881 S\n0.125881 0.125881 0.622357 S\n0.125881 0.622357 0.125881 S\n0.622357 0.125881 0.125881 S\n0.623814 0.623814 0.623814 I\n0.623814 0.623814 0.128557 I\n0.623814 0.128557 0.623814 I\n0.128557 0.623814 0.623814 I\n",
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],
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"formula_full": "Nb4 S4 I4",
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"spacegroup": 216
},
{
"id": "mp-777482",
"created_at": "2022-09-04T14:41:54.486125Z",
"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n5.050937 0.000000 0.000000\n-0.018292 8.736335 0.000000\n-1.653395 -2.899643 19.249881\nLi Ti Cr O\n32 3 13 48\ndirect\n0.993880 0.171939 0.249969 Li\n0.875429 0.376238 0.375112 Li\n0.748912 0.249447 0.000189 Li\n0.741968 0.918722 0.001060 Li\n0.993809 0.169679 0.750395 Li\n0.759396 0.580578 0.500175 Li\n0.877292 0.374828 0.874365 Li\n0.742947 0.252420 0.499958 Li\n0.744825 0.919516 0.499893 Li\n0.624545 0.125346 0.125019 Li\n0.757939 0.581975 0.000609 Li\n0.508193 0.332380 0.249247 Li\n0.625533 0.125666 0.625149 Li\n0.501466 0.998821 0.250256 Li\n0.492100 0.667005 0.249655 Li\n0.510251 0.331592 0.750499 Li\n0.377217 0.874878 0.374532 Li\n0.493527 0.002372 0.749958 Li\n0.246452 0.752187 0.000258 Li\n0.493412 0.668535 0.749457 Li\n0.241237 0.418479 0.999821 Li\n0.375825 0.875864 0.875155 Li\n0.256447 0.079545 0.499877 Li\n0.250534 0.747711 0.500368 Li\n0.125201 0.624649 0.124993 Li\n0.244887 0.421206 0.500640 Li\n0.007006 0.830214 0.250860 Li\n0.263042 0.079480 0.999877 Li\n0.127181 0.625037 0.624455 Li\n0.996092 0.499993 0.249680 Li\n0.007333 0.830872 0.750296 Li\n0.000712 0.498057 0.750333 Li\n0.877945 0.039032 0.876883 Ti\n0.377007 0.538922 0.376022 Ti\n0.127798 0.289031 0.626349 Ti\n0.877944 0.711814 0.374944 Cr\n0.872126 0.047104 0.374047 Cr\n0.871472 0.703190 0.874776 Cr\n0.615716 0.788520 0.123694 Cr\n0.634198 0.461006 0.126135 Cr\n0.621601 0.796638 0.624101 Cr\n0.628955 0.461711 0.625108 Cr\n0.372454 0.203163 0.374524 Cr\n0.370955 0.546982 0.874199 Cr\n0.378797 0.211875 0.875245 Cr\n0.115266 0.960260 0.123988 Cr\n0.135185 0.289918 0.126211 Cr\n0.122041 0.952951 0.624673 Cr\n0.966893 0.101856 0.068575 O\n0.921143 0.782118 0.068897 O\n0.922286 0.424771 0.068396 O\n0.964725 0.102745 0.568456 O\n0.828270 0.961692 0.180504 O\n0.828057 0.320114 0.182070 O\n0.935020 0.787586 0.568678 O\n0.920624 0.428481 0.567653 O\n0.784378 0.638965 0.181171 O\n0.713190 0.860972 0.318635 O\n0.815498 0.959817 0.681500 O\n0.825407 0.321575 0.683546 O\n0.681136 0.536750 0.318530 O\n0.683576 0.174435 0.317249 O\n0.783546 0.642053 0.679755 O\n0.714738 0.853104 0.818710 O\n0.464312 0.610097 0.068317 O\n0.576118 0.716871 0.431103 O\n0.564541 0.075463 0.431977 O\n0.684473 0.537625 0.818690 O\n0.670302 0.178415 0.817882 O\n0.422080 0.929657 0.067998 O\n0.423423 0.288420 0.069654 O\n0.536620 0.390243 0.431244 O\n0.463504 0.610844 0.568773 O\n0.565205 0.709615 0.931345 O\n0.574892 0.071784 0.933922 O\n0.328395 0.824961 0.181281 O\n0.327830 0.467956 0.181154 O\n0.433179 0.924620 0.567386 O\n0.431111 0.286858 0.568678 O\n0.532306 0.392096 0.930105 O\n0.284767 0.148437 0.181493 O\n0.214764 0.353192 0.318606 O\n0.314529 0.825369 0.682074 O\n0.325772 0.467165 0.681181 O\n0.170466 0.678545 0.317252 O\n0.185168 0.037548 0.318348 O\n0.286564 0.140172 0.681353 O\n0.213685 0.360827 0.818846 O\n0.075139 0.571785 0.433393 O\n0.065726 0.210148 0.431359 O\n0.182718 0.674953 0.817442 O\n0.180653 0.036893 0.818898 O\n0.033522 0.892367 0.429600 O\n0.064049 0.575332 0.932102 O\n0.075054 0.217166 0.931599 O\n0.036580 0.890191 0.931613 O\n",
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],
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"formula_full": "Li32 Ti3 Cr13 O48",
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{
"id": "mp-768211",
"created_at": "2022-09-04T14:41:54.500556Z",
"structure_string": "Cs12 Ho4 O12\n1.0\n7.627248 0.000000 0.000000\n0.000000 8.323715 0.000000\n0.000000 1.125439 12.232969\nCs Ho O\n12 4 12\ndirect\n0.331048 0.354550 0.078193 Cs\n0.619930 0.936714 0.155229 Cs\n0.808232 0.377321 0.191699 Cs\n0.308232 0.622679 0.308301 Cs\n0.119930 0.063286 0.344771 Cs\n0.831048 0.645450 0.421807 Cs\n0.168952 0.354550 0.578193 Cs\n0.880070 0.936714 0.655229 Cs\n0.691768 0.377321 0.691699 Cs\n0.191768 0.622679 0.808301 Cs\n0.380070 0.063286 0.844771 Cs\n0.668952 0.645450 0.921807 Cs\n0.086519 0.842202 0.065813 Ho\n0.586519 0.157798 0.434187 Ho\n0.413481 0.842202 0.565813 Ho\n0.913481 0.157798 0.934187 Ho\n0.345119 0.753317 0.042956 O\n0.051847 0.100793 0.089481 O\n0.942618 0.695316 0.184004 O\n0.442618 0.304684 0.315996 O\n0.551847 0.899207 0.410519 O\n0.845119 0.246683 0.457044 O\n0.154881 0.753317 0.542956 O\n0.448153 0.100793 0.589481 O\n0.557382 0.695316 0.684004 O\n0.057382 0.304684 0.815996 O\n0.948153 0.899207 0.910519 O\n0.654881 0.246683 0.957044 O\n",
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"formula_full": "Cs12 Ho4 O12",
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{
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"structure_string": "Ca3 Mg1\n1.0\n3.775858 0.000000 0.000000\n0.000000 6.040953 0.000000\n0.000000 0.000000 6.417676\nCa Mg\n3 1\ndirect\n0.000000 0.000000 0.005175 Ca\n0.500000 0.000000 0.493553 Ca\n0.500000 0.500000 0.834538 Ca\n0.000000 0.500000 0.333401 Mg\n",
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{
"id": "mp-648363",
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"structure_string": "Sb2 P6 C2 N6 Cl30\n1.0\n9.815862 0.000000 0.000000\n3.571871 11.557116 0.000000\n0.505810 1.289650 13.792250\nSb P C N Cl\n2 6 2 6 30\ndirect\n0.726249 0.755183 0.711544 Sb\n0.273751 0.244817 0.288456 Sb\n0.870358 0.196191 0.666290 P\n0.591721 0.721058 0.210248 P\n0.221168 0.788293 0.013994 P\n0.408279 0.278942 0.789752 P\n0.129642 0.803809 0.333710 P\n0.778832 0.211707 0.986006 P\n0.311912 0.765653 0.190471 C\n0.688088 0.234347 0.809529 C\n0.202621 0.789460 0.128581 N\n0.713007 0.228255 0.711545 N\n0.446945 0.736998 0.156741 N\n0.286993 0.771745 0.288455 N\n0.797379 0.210540 0.871419 N\n0.553055 0.263002 0.843259 N\n0.983243 0.688436 0.699697 Cl\n0.971494 0.171165 0.043136 Cl\n0.596796 0.838634 0.299967 Cl\n0.330431 0.637613 0.966567 Cl\n0.316209 0.383388 0.464337 Cl\n0.264283 0.274849 0.893009 Cl\n0.674370 0.568194 0.287345 Cl\n0.311339 0.905598 0.950491 Cl\n0.835413 0.191056 0.525123 Cl\n0.296217 0.104796 0.166711 Cl\n0.643267 0.308735 0.293845 Cl\n0.703783 0.895204 0.833289 Cl\n0.647117 0.467347 0.588436 Cl\n0.688661 0.094402 0.049509 Cl\n0.367665 0.854103 0.682161 Cl\n0.016757 0.311564 0.300303 Cl\n0.164587 0.808944 0.474877 Cl\n0.403204 0.161366 0.700033 Cl\n0.669569 0.362387 0.033433 Cl\n0.713961 0.581219 0.835466 Cl\n0.028506 0.828835 0.956864 Cl\n0.286039 0.418781 0.164534 Cl\n0.352883 0.532653 0.411564 Cl\n0.356733 0.691265 0.706155 Cl\n0.683791 0.616612 0.535663 Cl\n0.632335 0.145897 0.317839 Cl\n0.296406 0.093270 0.441546 Cl\n0.735717 0.725151 0.106991 Cl\n0.325630 0.431806 0.712655 Cl\n0.703594 0.906730 0.558454 Cl\n",
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"formula_full": "Sb2 P6 C2 N6 Cl30",
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},
{
"id": "mp-1302608",
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"structure_string": "Li6 Co8 Sn2 O16\n1.0\n-3.499994 -4.222767 -2.549121\n-5.226455 1.596326 -2.557149\n1.806465 0.559628 -10.384947\nLi Co Sn O\n6 8 2 16\ndirect\n0.750001 0.749998 0.250000 Li\n0.249997 0.250002 0.750001 Li\n0.000695 0.507757 0.994988 Li\n0.499305 0.992243 0.505012 Li\n0.005910 0.505344 0.491024 Li\n0.494091 0.994655 0.008978 Li\n0.749999 0.750001 0.750001 Co\n0.250000 0.249999 0.250000 Co\n0.003272 0.000020 0.997749 Co\n0.496730 0.499981 0.502250 Co\n0.750002 0.249999 0.249999 Co\n0.249999 0.750001 0.750001 Co\n0.250000 0.749999 0.249999 Co\n0.749998 0.250001 0.749999 Co\n0.997335 0.996386 0.500716 Sn\n0.502674 0.503608 0.999285 Sn\n0.885127 0.877415 0.372307 O\n0.370364 0.408609 0.868321 O\n0.129633 0.091395 0.631680 O\n0.614872 0.622584 0.127693 O\n0.909414 0.870576 0.860576 O\n0.370887 0.401646 0.362752 O\n0.129112 0.098353 0.137246 O\n0.590583 0.629427 0.639425 O\n0.634184 0.120834 0.621382 O\n0.138644 0.623053 0.124017 O\n0.118364 0.628264 0.619866 O\n0.621839 0.136538 0.117507 O\n0.878161 0.363459 0.382493 O\n0.381636 0.871735 0.880135 O\n0.361355 0.876946 0.375981 O\n0.865818 0.379170 0.878617 O\n",
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"volume": 316.5236438504656,
"volume_molar": 5.9567185535487885,
"formula_full": "Li6 Co8 Sn2 O16",
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},
{
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