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{
"id": "jvasp-11094",
"created_at": "2022-09-04T14:38:11.972035Z",
"updated_at": "2022-09-04T14:38:11.972056Z",
"structure_string": "Mg1 Fe4 S8\n1.0\n5.726733 -0.128452 4.154414\n2.048367 5.349407 4.154414\n-0.191290 -0.128452 7.072344\nMg Fe S\n1 4 8\ndirect\n0.500000 0.500002 0.499998 Mg\n0.500001 1.000000 0.499999 Fe\n0.999999 0.500001 0.500000 Fe\n0.500000 0.500000 -0.000001 Fe\n0.000000 0.000000 0.000000 Fe\n0.762306 0.262740 0.762305 S\n0.237693 0.237694 0.737260 S\n0.237693 0.737262 0.237692 S\n0.737260 0.237694 0.237693 S\n0.261196 0.261198 0.261196 S\n0.738803 0.738804 0.738802 S\n0.262740 0.762308 0.762305 S\n0.762307 0.762308 0.262738 S\n",
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{
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"structure_string": "Li1 Co4 O8\n1.0\n-2.813989 -4.873971 -0.000000\n2.813989 -4.873971 -0.000000\n0.000000 -3.249314 4.714409\nLi Co O\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Li\n0.500000 -0.000000 0.500000 Co\n-0.000000 -0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n-0.000000 0.500000 0.500000 Co\n0.732982 0.232982 0.301056 O\n0.763980 0.263980 0.704483 O\n0.236019 0.232443 0.295517 O\n0.267556 0.263980 0.704483 O\n0.732443 0.736019 0.295517 O\n0.763980 0.767556 0.704483 O\n0.236019 0.736019 0.295517 O\n0.267017 0.767018 0.698944 O\n",
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{
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"created_at": "2022-09-04T14:38:19.222798Z",
"updated_at": "2022-09-04T14:38:19.222836Z",
"structure_string": "Mg1 Ti4 S8\n1.0\n5.910067 -0.149848 4.254965\n2.097944 5.527203 4.254965\n-0.223154 -0.149848 7.278999\nMg Ti S\n1 4 8\ndirect\n0.500000 0.500000 0.499998 Mg\n0.500001 0.999998 0.500000 Ti\n1.000000 0.499999 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.755026 0.251887 0.755024 S\n0.244975 0.244975 0.748112 S\n0.244974 0.748113 0.244974 S\n0.748112 0.244975 0.244975 S\n0.255930 0.255931 0.255930 S\n0.744070 0.744069 0.744069 S\n0.251889 0.755025 0.755024 S\n0.755026 0.755025 0.251887 S\n",
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"density_atomic": 0.05244342973995551,
"volume": 247.8861520777994,
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"formula_full": "Mg1 Ti4 S8",
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{
"id": "jvasp-57730",
"created_at": "2022-09-04T14:38:29.765784Z",
"updated_at": "2022-09-04T14:38:29.765816Z",
"structure_string": "Ta4 Ga1 Se8\n1.0\n6.418852 -0.000000 3.705926\n2.139618 6.051752 3.705926\n0.000000 0.000000 7.411853\nTa Ga Se\n4 1 8\ndirect\n0.602282 0.602281 0.602282 Ta\n0.602282 0.193156 0.602282 Ta\n0.193156 0.602281 0.602282 Ta\n0.602282 0.602281 0.193157 Ta\n0.000000 0.000000 0.000000 Ga\n0.864504 0.406488 0.864505 Se\n0.364037 0.364037 0.364037 Se\n0.364037 0.364037 0.907891 Se\n0.907891 0.364037 0.364037 Se\n0.864504 0.864504 0.406489 Se\n0.864504 0.864504 0.864505 Se\n0.406488 0.864504 0.864505 Se\n0.364037 0.907890 0.364037 Se\n",
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"volume": 287.915656518391,
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{
"id": "jvasp-48958",
"created_at": "2022-09-04T14:35:55.337191Z",
"updated_at": "2022-09-04T14:35:55.337210Z",
"structure_string": "Li4 Mn1 F8\n1.0\n5.867541 0.163080 0.230630\n-2.792538 4.836819 0.000000\n3.075001 -1.449193 4.790826\nLi Mn F\n4 1 8\ndirect\n-0.000000 0.500001 0.500000 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.250000 F\n0.215701 0.215701 0.215701 F\n0.229094 0.770907 0.770906 F\n0.229094 0.229095 0.770906 F\n0.770905 0.770906 0.229095 F\n0.770906 0.229095 0.229095 F\n0.784299 0.784300 0.784300 F\n0.750000 0.250001 0.750001 F\n",
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"volume": 135.64966928111167,
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"formula_full": "Li4 Mn1 F8",
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{
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"created_at": "2022-09-04T14:35:55.272084Z",
"updated_at": "2022-09-04T14:35:55.272100Z",
"structure_string": "Cu1 H4 Pb2 Cl2 O4\n1.0\n5.892954 0.000000 0.000000\n0.000000 5.892954 0.000000\n0.000000 -0.000000 5.526868\nCu H Pb Cl O\n1 4 2 2 4\ndirect\n0.000000 0.000000 0.031311 Cu\n0.301107 0.698892 0.118695 H\n0.698892 0.301107 0.118695 H\n0.698892 0.698892 0.118695 H\n0.301107 0.301107 0.118695 H\n0.000000 0.500000 0.728294 Pb\n0.500000 0.000000 0.728294 Pb\n0.000000 0.000000 0.492073 Cl\n0.500000 0.500000 0.416904 Cl\n0.235637 0.764363 0.970036 O\n0.764363 0.235637 0.970036 O\n0.764363 0.764363 0.970036 O\n0.235637 0.235637 0.970036 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Cl-Cu-H-O-Pb",
"density": 5.337102587009914,
"density_atomic": 0.06773266411037826,
"volume": 191.93103018677942,
"volume_molar": 8.8910436922815,
"formula_full": "Cu1 H4 Pb2 Cl2 O4",
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"formula_anonymous": "AB2C2D4E4",
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"spacegroup": 99
},
{
"id": "jvasp-48919",
"created_at": "2022-09-04T14:36:05.240023Z",
"updated_at": "2022-09-04T14:36:05.240049Z",
"structure_string": "Li1 Co4 O8\n1.0\n-2.751329 -1.588481 4.594931\n-2.834636 1.636577 -4.628942\n0.000000 -3.273156 -4.628942\nLi Co O\n1 4 8\ndirect\n0.500000 -0.000000 0.500000 Li\n0.500001 0.500000 0.500000 Co\n0.500000 0.500001 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.734534 0.710521 0.762007 O\n0.706795 0.735600 0.235598 O\n0.265467 0.737994 0.789480 O\n0.734534 0.262007 0.762007 O\n0.265467 0.737994 0.237993 O\n0.734534 0.262007 0.210520 O\n0.293206 0.264401 0.764401 O\n0.265467 0.289480 0.237993 O\n",
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"elements": [
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],
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"density_atomic": 0.10317063178711464,
"volume": 126.00485016728975,
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"formula_full": "Li1 Co4 O8",
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{
"id": "jvasp-62523",
"created_at": "2022-09-04T14:36:05.085286Z",
"updated_at": "2022-09-04T14:36:05.085320Z",
"structure_string": "Ce1 Mn4 Al8\n1.0\n-4.418868 4.418868 2.478117\n4.418868 -4.418868 2.478117\n4.418868 4.418868 -2.478117\nCe Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.656987 0.656987 Al\n-0.000000 0.343013 0.343013 Al\n0.343013 -0.000000 0.343013 Al\n0.656987 0.000000 0.656987 Al\n0.500001 0.719819 0.219818 Al\n0.500000 0.280182 0.780182 Al\n0.280182 0.500000 0.780182 Al\n0.719819 0.500001 0.219818 Al\n",
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"density": 4.939203586500655,
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"volume": 193.55475965949455,
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{
"id": "jvasp-86539",
"created_at": "2022-09-04T14:36:07.026113Z",
"updated_at": "2022-09-04T14:36:07.026142Z",
"structure_string": "Na2 Pd1 Se2 O8\n1.0\n4.998614 0.005710 0.315147\n1.885811 5.449008 1.719536\n-0.031608 0.063921 7.216021\nNa Pd Se O\n2 1 2 8\ndirect\n0.798757 0.262149 0.808977 Na\n0.201242 0.737851 0.191024 Na\n0.499999 -0.000000 0.500000 Pd\n0.120796 0.678646 0.719060 Se\n0.879202 0.321354 0.280941 Se\n0.262346 0.785777 0.500980 O\n0.793588 0.683515 0.654577 O\n0.292096 0.385416 0.823486 O\n0.206411 0.316485 0.345424 O\n0.104086 0.858036 0.856820 O\n0.895912 0.141964 0.143181 O\n0.737652 0.214223 0.499021 O\n0.707902 0.614584 0.176515 O\n",
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{
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"created_at": "2022-09-04T14:36:07.752383Z",
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"structure_string": "Be12 Nb1\n1.0\n3.890871 -0.000000 1.588358\n1.945435 5.189068 0.794178\n-0.015759 -0.000000 5.598359\nBe Nb\n12 1\ndirect\n0.499999 0.782121 0.217880 Be\n0.352158 0.647841 0.647841 Be\n-0.000001 0.352160 0.647841 Be\n-0.000001 0.647841 0.352160 Be\n0.717877 0.782121 0.782122 Be\n0.500000 0.000000 0.500000 Be\n0.499999 0.217879 0.782122 Be\n0.647840 0.352160 0.352160 Be\n0.282121 0.217879 0.217879 Be\n0.499999 0.500000 0.000001 Be\n-0.000001 0.500000 0.000000 Be\n-0.000000 0.000000 0.500000 Be\n0.000000 0.000000 0.000000 Nb\n",
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{
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"created_at": "2022-09-04T14:36:07.927024Z",
"updated_at": "2022-09-04T14:36:07.927041Z",
"structure_string": "Na1 Cr4 O8\n1.0\n0.000000 2.943369 -0.000000\n-6.848265 1.471684 0.023745\n0.020199 -1.471684 6.845035\nNa Cr O\n1 4 8\ndirect\n0.500000 0.000000 0.000000 Na\n0.349857 0.816994 0.516710 Cr\n0.833108 0.516854 0.183069 Cr\n0.166893 0.483145 0.816931 Cr\n0.650143 0.183005 0.483290 Cr\n0.849110 0.954399 0.652620 O\n0.838185 0.704695 0.381066 O\n0.196392 0.652560 0.045345 O\n0.542860 0.618607 0.704325 O\n0.457141 0.381392 0.295675 O\n0.803609 0.347439 0.954655 O\n0.161816 0.295304 0.618934 O\n0.150891 0.045600 0.347380 O\n",
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{
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"created_at": "2022-09-04T14:35:45.875369Z",
"updated_at": "2022-09-04T14:35:45.875392Z",
"structure_string": "Tl6 Te1 O6\n1.0\n6.556938 0.267826 -0.684141\n-0.786146 6.515145 -0.684148\n0.227859 0.267833 6.588593\nTl Te O\n6 1 6\ndirect\n0.724574 0.431938 0.857972 Tl\n0.431938 0.857973 0.724574 Tl\n0.857972 0.724575 0.431937 Tl\n0.275426 0.568063 0.142028 Tl\n0.568063 0.142028 0.275426 Tl\n0.142028 0.275426 0.568062 Tl\n0.000000 0.000000 0.000000 Te\n0.035727 0.953725 0.706666 O\n0.953725 0.706668 0.035727 O\n0.706667 0.035727 0.953725 O\n0.964273 0.046276 0.293333 O\n0.046275 0.293333 0.964272 O\n0.293333 0.964274 0.046275 O\n",
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"volume": 285.16738821484466,
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"formula_full": "Tl6 Te1 O6",
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]
}