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{
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{
"id": "mp-726678",
"created_at": "2022-09-04T14:42:54.744241Z",
"structure_string": "K4 Zn4 Br12 O8\n1.0\n13.166417 0.000000 0.000000\n0.000000 6.780771 0.000000\n0.000000 1.851700 10.109726\nK Zn Br O\n4 4 12 8\ndirect\n0.823483 0.736713 0.987825 K\n0.323483 0.763287 0.512175 K\n0.176517 0.263287 0.012175 K\n0.676517 0.236713 0.487825 K\n0.952231 0.242813 0.750672 Zn\n0.452231 0.257187 0.749328 Zn\n0.047769 0.757187 0.249328 Zn\n0.547769 0.742813 0.250672 Zn\n0.408762 0.236307 0.526837 Br\n0.908762 0.263693 0.973163 Br\n0.591238 0.763693 0.473163 Br\n0.091238 0.736307 0.026837 Br\n0.385685 0.519397 0.843457 Br\n0.885685 0.980603 0.656543 Br\n0.614315 0.480603 0.156543 Br\n0.114315 0.019397 0.343457 Br\n0.097673 0.418357 0.667020 Br\n0.597673 0.081643 0.832980 Br\n0.902327 0.581643 0.332980 Br\n0.402327 0.918357 0.167020 Br\n0.777842 0.492260 0.683317 O\n0.277842 0.007740 0.816683 O\n0.222158 0.507740 0.316683 O\n0.722158 0.992260 0.183317 O\n0.717490 0.539126 0.763985 O\n0.217490 0.960874 0.736015 O\n0.282510 0.460874 0.236015 O\n0.782510 0.039126 0.263985 O\n",
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"volume": 902.5807538198482,
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"formula_full": "K4 Zn4 Br12 O8",
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"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:42:54.745026Z",
"structure_string": "Hf1 Mg6 Mn1 O8\n1.0\n8.883148 0.000000 0.000000\n0.000000 4.383360 0.000000\n0.000000 0.000000 4.383360\nHf Mg Mn O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.240395 0.000000 0.500000 Mg\n0.759605 0.000000 0.500000 Mg\n0.240395 0.500000 0.000000 Mg\n0.759605 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.254715 -0.000000 -0.000000 O\n0.745285 0.000000 0.000000 O\n0.247421 0.500000 0.500000 O\n0.752579 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.935063591568573,
"density_atomic": 0.09374299062235888,
"volume": 170.67942780336045,
"volume_molar": 6.424097119175589,
"formula_full": "Hf1 Mg6 Mn1 O8",
"formula_reduced": "HfMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -111.40652234,
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"spacegroup": 123
},
{
"id": "mp-23752",
"created_at": "2022-09-04T14:42:54.766319Z",
"structure_string": "Cs2 Mg1 H4\n1.0\n-2.161954 2.161954 7.485671\n2.161954 -2.161954 7.485671\n2.161954 2.161954 -7.485671\nCs Mg H\n2 1 4\ndirect\n0.644809 0.644809 0.000000 Cs\n0.355191 0.355191 0.000000 Cs\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.869209 0.869209 0.000000 H\n0.130791 0.130791 0.000000 H\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Cs-H-Mg",
"density": 3.490043784782056,
"density_atomic": 0.050016628608861066,
"volume": 139.9534553746364,
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"formula_full": "Cs2 Mg1 H4",
"formula_reduced": "Cs2MgH4",
"formula_anonymous": "AB2C4",
"energy": -19.11294107,
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"updated_at": "2021-11-28T01:35:56.116000Z",
"spacegroup": 139
},
{
"id": "mp-41795",
"created_at": "2022-09-04T14:42:54.766877Z",
"structure_string": "Li2 Al2 P2 O8 F2\n1.0\n5.128131 0.000000 0.000000\n-0.720862 5.142792 0.000000\n-2.179092 -2.424063 6.174057\nLi Al P O F\n2 2 2 8 2\ndirect\n0.268037 0.620332 0.236762 Li\n0.731963 0.379668 0.763238 Li\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.325609 0.643827 0.753395 P\n0.674391 0.356173 0.246605 P\n0.128940 0.682739 0.885926 O\n0.247474 0.781737 0.582913 O\n0.300817 0.327981 0.647105 O\n0.641903 0.760490 0.902469 O\n0.358097 0.239510 0.097531 O\n0.699183 0.672019 0.352895 O\n0.752526 0.218263 0.417087 O\n0.871060 0.317261 0.114074 O\n0.096963 0.934278 0.257163 F\n0.903037 0.065722 0.742837 F\n",
"nsites": 16,
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"elements": [
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"O",
"F"
],
"chemical_system": "Al-F-Li-O-P",
"density": 3.016448827958698,
"density_atomic": 0.09826328471100283,
"volume": 162.8278562746685,
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"formula_full": "Li2 Al2 P2 O8 F2",
"formula_reduced": "LiAlPO4F",
"formula_anonymous": "ABCDE4",
"energy": -115.56270036,
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"updated_at": "2021-11-28T01:35:58.440000Z",
"spacegroup": 2
},
{
"id": "mp-1246659",
"created_at": "2022-09-04T14:42:54.776899Z",
"structure_string": "La3 Mg2 W1 S8\n1.0\n7.036118 -0.000215 4.062494\n2.345149 6.358366 4.062493\n0.000039 0.000039 8.124922\nLa Mg W S\n3 2 1 8\ndirect\n0.499998 0.500028 0.499979 La\n0.500000 0.499995 0.000002 La\n0.000002 0.499983 0.500010 La\n0.874096 0.877722 0.874088 Mg\n0.125899 0.122286 0.125910 Mg\n0.500004 -0.000002 0.500002 W\n0.728087 0.780108 0.728078 S\n0.271921 0.219889 0.736267 S\n0.251965 0.744129 0.251944 S\n0.736273 0.219908 0.271909 S\n0.748012 0.255865 0.748047 S\n0.263729 0.780092 0.728093 S\n0.271916 0.219879 0.271937 S\n0.728102 0.780114 0.263734 S\n",
"nsites": 14,
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"elements": [
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"S"
],
"chemical_system": "La-Mg-S-W",
"density": 4.137388546826585,
"density_atomic": 0.03851477765132497,
"volume": 363.49684079036547,
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"formula_full": "La3 Mg2 W1 S8",
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"formula_anonymous": "AB2C3D8",
"energy": -88.27862161,
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"updated_at": "2021-11-28T01:35:56.455000Z",
"spacegroup": 166
},
{
"id": "mp-12855",
"created_at": "2022-09-04T14:42:54.783101Z",
"structure_string": "Cu2 Hg1 Ge1 Se4\n1.0\n-2.930574 2.930574 5.603068\n2.930574 -2.930574 5.603068\n2.930574 2.930574 -5.603068\nCu Hg Ge Se\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 Ge\n0.407774 0.407774 0.540572 Se\n0.132798 0.592226 0.000000 Se\n0.592226 0.132798 0.000000 Se\n0.867202 0.867202 0.459428 Se\n",
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],
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"density": 6.1783015547982405,
"density_atomic": 0.04156221819485498,
"volume": 192.48250809169582,
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"formula_full": "Cu2 Hg1 Ge1 Se4",
"formula_reduced": "Cu2HgGeSe4",
"formula_anonymous": "ABC2D4",
"energy": -30.94027754,
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"spacegroup": 121
},
{
"id": "mp-531991",
"created_at": "2022-09-04T14:42:54.806328Z",
"structure_string": "La6 Zr8 F47\n1.0\n6.405263 8.960575 0.000000\n-6.405263 8.960575 0.000000\n0.000000 8.862967 9.079323\nLa Zr F\n6 8 47\ndirect\n0.244712 0.248869 0.380050 La\n0.376913 0.878856 0.123475 La\n0.751131 0.755288 0.619950 La\n0.621806 0.378194 0.500000 La\n0.121144 0.623087 0.876525 La\n0.877271 0.122729 0.000000 La\n0.842058 0.000049 0.751409 Zr\n0.508475 0.353017 0.909742 Zr\n0.344201 0.997660 0.751686 Zr\n0.002340 0.655799 0.248314 Zr\n0.999951 0.157942 0.248591 Zr\n0.154138 0.501826 0.593349 Zr\n0.498174 0.845862 0.406651 Zr\n0.646983 0.491525 0.090258 Zr\n0.352723 0.022035 0.380579 F\n0.014247 0.149768 0.598382 F\n0.173144 0.404952 0.486381 F\n0.470883 0.339150 0.273700 F\n0.257486 0.684618 0.391466 F\n0.687233 0.227039 0.931978 F\n0.152348 0.482926 0.251008 F\n0.497368 0.857354 0.239117 F\n0.548720 0.451280 0.000000 F\n0.488940 0.659398 0.107715 F\n0.183436 0.763045 0.165463 F\n0.155234 0.990484 0.245347 F\n0.660850 0.529117 0.726300 F\n0.100249 0.181202 0.331622 F\n0.635925 0.925195 0.927931 F\n0.977965 0.647277 0.619421 F\n0.418779 0.144814 0.024618 F\n0.818798 0.899751 0.668378 F\n0.360441 0.997481 0.906261 F\n0.517074 0.847652 0.748992 F\n0.906678 0.684237 0.426884 F\n0.236955 0.816564 0.834537 F\n0.740194 0.180000 0.647797 F\n0.074805 0.364075 0.072070 F\n0.595048 0.826856 0.513619 F\n0.140115 0.080935 0.848037 F\n0.850232 0.985753 0.401618 F\n0.509083 0.362052 0.736490 F\n0.340602 0.511060 0.892285 F\n0.002519 0.639559 0.093739 F\n0.508212 0.155505 0.602040 F\n0.315763 0.093322 0.573116 F\n0.919065 0.859885 0.151963 F\n0.820000 0.259806 0.352203 F\n0.142646 0.502632 0.760883 F\n0.844495 0.491788 0.397960 F\n0.658421 0.007530 0.234927 F\n0.359851 0.419329 0.566848 F\n0.002537 0.135497 0.096860 F\n0.315382 0.742514 0.608534 F\n0.580671 0.640149 0.433152 F\n0.637948 0.490917 0.263510 F\n0.009516 0.844766 0.754653 F\n0.864503 0.997463 0.903140 F\n0.772961 0.312767 0.068022 F\n0.855186 0.581221 0.975382 F\n0.992470 0.341579 0.765073 F\n",
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"spacegroup": 5
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{
"id": "mp-662570",
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"structure_string": "Ba8 B16 F64\n1.0\n16.594288 0.000000 0.000000\n0.000000 8.479062 0.000000\n0.000000 4.714102 9.932215\nBa B F\n8 16 64\ndirect\n0.904060 0.521311 0.736338 Ba\n0.157176 0.999453 0.725920 Ba\n0.342824 0.999453 0.225920 Ba\n0.657176 0.000547 0.774080 Ba\n0.595940 0.521311 0.236338 Ba\n0.842824 0.000547 0.274080 Ba\n0.095940 0.478689 0.263662 Ba\n0.404060 0.478689 0.763662 Ba\n0.754354 0.279052 0.934619 B\n0.008857 0.759943 0.437075 B\n0.491143 0.759943 0.937075 B\n0.237370 0.247098 0.929661 B\n0.254354 0.720948 0.565381 B\n0.245646 0.720948 0.065381 B\n0.262630 0.247098 0.429661 B\n0.508857 0.240057 0.062925 B\n0.507416 0.238916 0.575384 B\n0.745646 0.279052 0.434619 B\n0.492584 0.761084 0.424616 B\n0.737370 0.752902 0.570339 B\n0.992584 0.238916 0.075384 B\n0.007416 0.761084 0.924616 B\n0.991143 0.240057 0.562925 B\n0.762630 0.752902 0.070339 B\n0.570950 0.691247 0.932043 F\n0.438467 0.717416 0.855072 F\n0.684870 0.828125 0.078001 F\n0.000880 0.940335 0.391897 F\n0.192887 0.760684 0.636927 F\n0.762792 0.460218 0.890490 F\n0.519471 0.059268 0.615200 F\n0.287477 0.164433 0.566126 F\n0.929050 0.691247 0.432043 F\n0.750569 0.574526 0.112464 F\n0.070950 0.308753 0.567957 F\n0.557175 0.731136 0.351620 F\n0.329704 0.785801 0.592015 F\n0.262792 0.539782 0.609510 F\n0.992331 0.672795 0.064749 F\n0.317490 0.212571 0.345922 F\n0.466192 0.678611 0.073713 F\n0.579967 0.306966 0.607193 F\n0.499120 0.940335 0.891897 F\n0.429050 0.308753 0.067957 F\n0.480529 0.940732 0.384800 F\n0.807113 0.239316 0.363073 F\n0.170296 0.785801 0.092015 F\n0.492331 0.327205 0.435251 F\n0.315130 0.171875 0.921999 F\n0.007669 0.327205 0.935251 F\n0.815130 0.828125 0.578001 F\n0.761490 0.194341 0.575126 F\n0.238510 0.805659 0.424874 F\n0.442825 0.268864 0.648380 F\n0.561533 0.282584 0.144928 F\n0.250569 0.425474 0.387536 F\n0.237208 0.539782 0.109510 F\n0.980529 0.059268 0.115200 F\n0.212523 0.164433 0.066126 F\n0.670296 0.214199 0.407985 F\n0.420033 0.693034 0.392807 F\n0.500880 0.059665 0.108103 F\n0.019471 0.940732 0.884800 F\n0.057175 0.268864 0.148380 F\n0.261490 0.805659 0.924874 F\n0.182510 0.212571 0.845922 F\n0.920033 0.306966 0.107193 F\n0.817490 0.787429 0.154078 F\n0.692887 0.239316 0.863073 F\n0.682510 0.787429 0.654078 F\n0.999120 0.059665 0.608103 F\n0.938467 0.282584 0.644928 F\n0.942825 0.731136 0.851620 F\n0.079967 0.693034 0.892807 F\n0.533808 0.321389 0.926287 F\n0.033808 0.678611 0.573713 F\n0.061533 0.717416 0.355072 F\n0.184870 0.171875 0.421999 F\n0.712523 0.835567 0.433874 F\n0.307113 0.760684 0.136927 F\n0.738510 0.194341 0.075126 F\n0.249431 0.425474 0.887536 F\n0.737208 0.460218 0.390490 F\n0.787477 0.835567 0.933874 F\n0.507669 0.672795 0.564749 F\n0.966192 0.321389 0.426287 F\n0.829704 0.214199 0.907985 F\n0.749431 0.574526 0.612464 F\n",
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"formula_full": "Ba8 B16 F64",
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{
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{
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{
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"structure_string": "Cs4 Sn6 Sb4 S20\n1.0\n13.794911 0.000000 0.000000\n0.000000 7.194437 0.000000\n0.000000 6.289894 10.571131\nCs Sn Sb S\n4 6 4 20\ndirect\n0.335001 0.460818 0.155372 Cs\n0.164999 0.460818 0.655372 Cs\n0.664999 0.539182 0.844628 Cs\n0.835001 0.539182 0.344628 Cs\n0.000000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.053260 0.106738 0.348104 Sn\n0.446740 0.106738 0.848104 Sn\n0.946740 0.893262 0.651896 Sn\n0.553260 0.893262 0.151896 Sn\n0.141868 0.008647 0.096643 Sb\n0.358132 0.008647 0.596643 Sb\n0.858132 0.991353 0.903357 Sb\n0.641868 0.991353 0.403357 Sb\n0.170484 0.400616 0.961963 S\n0.329516 0.400616 0.461963 S\n0.829516 0.599384 0.038037 S\n0.670484 0.599384 0.538037 S\n0.971272 0.078093 0.131209 S\n0.528728 0.078093 0.631209 S\n0.028728 0.921907 0.868791 S\n0.471272 0.921907 0.368791 S\n0.940141 0.507195 0.796719 S\n0.559859 0.507195 0.296719 S\n0.059859 0.492805 0.203281 S\n0.440141 0.492805 0.703281 S\n0.190775 0.928850 0.315591 S\n0.309225 0.928850 0.815591 S\n0.809225 0.071150 0.684409 S\n0.690775 0.071150 0.184409 S\n0.897658 0.931970 0.443476 S\n0.602342 0.931970 0.943476 S\n0.102342 0.068030 0.556524 S\n0.397658 0.068030 0.056524 S\n",
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{
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"structure_string": "Y2 Fe17\n1.0\n4.792476 -4.254146 0.000000\n4.792476 4.254146 0.000000\n1.016189 0.000000 6.327159\nY Fe\n2 17\ndirect\n0.659171 0.659171 0.659171 Y\n0.340829 0.340829 0.340829 Y\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.707498 0.292502 0.000000 Fe\n0.000000 0.707498 0.292502 Fe\n0.292502 0.000000 0.707498 Fe\n0.000000 0.292502 0.707498 Fe\n0.707498 0.000000 0.292502 Fe\n0.292502 0.707498 0.000000 Fe\n0.343481 0.343481 0.845625 Fe\n0.845625 0.343481 0.343481 Fe\n0.343481 0.845625 0.343481 Fe\n0.656519 0.656519 0.154375 Fe\n0.154375 0.656519 0.656519 Fe\n0.656519 0.154375 0.656519 Fe\n0.903612 0.903612 0.903612 Fe\n0.096388 0.096388 0.096388 Fe\n",
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}