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{
"id": "mp-754944",
"created_at": "2022-09-04T14:40:27.734212Z",
"structure_string": "Ta2 Fe2 O8\n1.0\n1.943945 6.350070 0.000000\n-1.943945 6.350070 0.000000\n0.000000 2.031757 6.420589\nTa Fe O\n2 2 8\ndirect\n0.895905 0.895905 0.223321 Ta\n0.104095 0.104095 0.776679 Ta\n0.803250 0.803250 0.807077 Fe\n0.196750 0.196750 0.192923 Fe\n0.945516 0.945516 0.868931 O\n0.864041 0.864041 0.508181 O\n0.634108 0.634108 0.797331 O\n0.744356 0.744356 0.147605 O\n0.255644 0.255644 0.852395 O\n0.365892 0.365892 0.202669 O\n0.135959 0.135959 0.491819 O\n0.054484 0.054484 0.131069 O\n",
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},
{
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"nsites": 30,
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],
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"formula_full": "Ti5 Fe7 O18",
"formula_reduced": "Ti5Fe7O18",
"formula_anonymous": "A5B7C18",
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"spacegroup": 1
},
{
"id": "mp-1213976",
"created_at": "2022-09-04T14:40:27.814822Z",
"structure_string": "Ca2 Ga2 H10\n1.0\n4.394856 0.000000 0.000000\n0.000000 6.658708 0.000000\n0.000000 1.504824 6.603233\nCa Ga H\n2 2 10\ndirect\n0.999799 0.829594 0.667980 Ca\n0.499799 0.170406 0.332020 Ca\n0.242232 0.714352 0.202142 Ga\n0.742232 0.285648 0.797858 Ga\n0.077423 0.679861 0.001014 H\n0.577423 0.320139 0.998986 H\n0.499292 0.879948 0.582617 H\n0.999292 0.120052 0.417383 H\n0.449328 0.518150 0.289118 H\n0.949328 0.481850 0.710882 H\n0.447927 0.916775 0.143945 H\n0.947927 0.083225 0.856055 H\n0.985799 0.737273 0.361057 H\n0.485799 0.262727 0.638943 H\n",
"nsites": 14,
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"elements": [
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"Ga",
"H"
],
"chemical_system": "Ca-Ga-H",
"density": 1.97371154737557,
"density_atomic": 0.0724497337044135,
"volume": 193.23742523496875,
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"formula_full": "Ca2 Ga2 H10",
"formula_reduced": "CaGaH5",
"formula_anonymous": "ABC5",
"energy": -48.2578931,
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"spacegroup": 4
},
{
"id": "mp-862630",
"created_at": "2022-09-04T14:40:28.095689Z",
"structure_string": "Re2 Ru6\n1.0\n2.744111 -4.752940 0.000000\n2.744111 4.752940 0.000000\n0.000000 0.000000 4.341396\nRe Ru\n2 6\ndirect\n0.333333 0.666667 0.750000 Re\n0.666667 0.333333 0.250000 Re\n0.167563 0.335126 0.250000 Ru\n0.664874 0.832437 0.250000 Ru\n0.167563 0.832437 0.250000 Ru\n0.832437 0.664874 0.750000 Ru\n0.335126 0.167563 0.750000 Ru\n0.832437 0.167563 0.750000 Ru\n",
"nsites": 8,
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"density": 14.35273742190132,
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"volume": 113.24613897249345,
"volume_molar": 8.524802367735969,
"formula_full": "Re2 Ru6",
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"spacegroup": 194
},
{
"id": "mp-680294",
"created_at": "2022-09-04T14:40:28.120716Z",
"structure_string": "Tl64 Cl96\n1.0\n13.121155 0.000000 0.000000\n0.000000 15.196302 0.000000\n0.000000 0.000000 25.213768\nTl Cl\n64 96\ndirect\n0.256663 0.920187 0.664388 Tl\n0.229334 0.395385 0.659497 Tl\n0.423447 0.129804 0.250000 Tl\n0.247714 0.391247 0.004321 Tl\n0.424432 0.119727 0.443070 Tl\n0.590508 0.360919 0.525652 Tl\n0.756663 0.579813 0.835612 Tl\n0.747714 0.108753 0.004321 Tl\n0.076553 0.629804 0.750000 Tl\n0.752286 0.608753 0.995679 Tl\n0.924432 0.380273 0.056930 Tl\n0.087932 0.130850 0.750000 Tl\n0.582372 0.356847 0.161226 Tl\n0.909492 0.860919 0.025652 Tl\n0.247714 0.391247 0.495679 Tl\n0.575568 0.880273 0.943070 Tl\n0.575568 0.880273 0.556930 Tl\n0.082372 0.143153 0.161226 Tl\n0.924432 0.380273 0.443070 Tl\n0.270666 0.895385 0.159497 Tl\n0.270666 0.895385 0.340503 Tl\n0.909492 0.860919 0.474348 Tl\n0.752286 0.608753 0.504321 Tl\n0.576553 0.870196 0.750000 Tl\n0.756663 0.579813 0.664388 Tl\n0.590508 0.360919 0.974348 Tl\n0.075979 0.672543 0.156689 Tl\n0.252286 0.891247 0.504321 Tl\n0.575979 0.827457 0.343311 Tl\n0.747714 0.108753 0.495679 Tl\n0.243337 0.420187 0.164388 Tl\n0.575979 0.827457 0.156689 Tl\n0.229334 0.395385 0.840503 Tl\n0.256663 0.920187 0.835612 Tl\n0.082372 0.143153 0.338774 Tl\n0.729334 0.104615 0.659497 Tl\n0.243337 0.420187 0.335612 Tl\n0.075568 0.619727 0.943070 Tl\n0.424021 0.172543 0.843311 Tl\n0.917628 0.856847 0.661226 Tl\n0.090508 0.139081 0.974348 Tl\n0.770666 0.604615 0.340503 Tl\n0.075979 0.672543 0.343311 Tl\n0.417629 0.643153 0.661226 Tl\n0.924021 0.327457 0.656689 Tl\n0.924021 0.327457 0.843311 Tl\n0.417629 0.643153 0.838774 Tl\n0.912068 0.869150 0.250000 Tl\n0.770666 0.604615 0.159497 Tl\n0.090508 0.139081 0.525652 Tl\n0.409492 0.639081 0.474348 Tl\n0.917628 0.856847 0.838774 Tl\n0.424021 0.172543 0.656689 Tl\n0.252286 0.891247 0.995679 Tl\n0.424432 0.119727 0.056930 Tl\n0.587932 0.369150 0.750000 Tl\n0.923447 0.370196 0.250000 Tl\n0.075568 0.619727 0.556930 Tl\n0.743337 0.079813 0.164388 Tl\n0.582372 0.356847 0.338774 Tl\n0.743337 0.079813 0.335612 Tl\n0.412068 0.630850 0.250000 Tl\n0.729334 0.104615 0.840503 Tl\n0.409492 0.639081 0.025652 Tl\n0.342792 0.778083 0.928261 Cl\n0.917613 0.626676 0.054005 Cl\n0.082387 0.373324 0.945995 Cl\n0.256907 0.549375 0.750000 Cl\n0.515672 0.978236 0.826547 Cl\n0.686480 0.485421 0.434790 Cl\n0.917613 0.626676 0.445995 Cl\n0.157208 0.278083 0.071739 Cl\n0.597065 0.188687 0.750000 Cl\n0.164703 0.764836 0.453408 Cl\n0.842792 0.721917 0.928261 Cl\n0.211484 0.592667 0.250000 Cl\n0.813520 0.985421 0.934790 Cl\n0.087351 0.909054 0.562513 Cl\n0.596786 0.358027 0.850715 Cl\n0.891248 0.704981 0.750000 Cl\n0.403214 0.641973 0.149285 Cl\n0.391248 0.795019 0.750000 Cl\n0.788516 0.407333 0.750000 Cl\n0.711484 0.907333 0.250000 Cl\n0.369470 0.234393 0.327411 Cl\n0.164703 0.764836 0.046592 Cl\n0.608752 0.204981 0.250000 Cl\n0.903214 0.858027 0.149285 Cl\n0.484328 0.021764 0.326547 Cl\n0.587351 0.590946 0.562513 Cl\n0.587351 0.590946 0.937487 Cl\n0.403214 0.641973 0.350715 Cl\n0.440573 0.457238 0.250000 Cl\n0.015672 0.521764 0.673453 Cl\n0.869470 0.265607 0.172589 Cl\n0.903214 0.858027 0.350715 Cl\n0.402935 0.811313 0.250000 Cl\n0.596786 0.358027 0.649285 Cl\n0.087351 0.909054 0.937487 Cl\n0.813520 0.985421 0.565210 Cl\n0.835297 0.235164 0.546592 Cl\n0.984328 0.478236 0.326547 Cl\n0.417613 0.873324 0.054005 Cl\n0.686480 0.485421 0.065210 Cl\n0.657208 0.221917 0.071739 Cl\n0.842792 0.721917 0.571739 Cl\n0.186480 0.014579 0.434790 Cl\n0.243093 0.049375 0.250000 Cl\n0.515672 0.978236 0.673453 Cl\n0.082387 0.373324 0.554005 Cl\n0.342792 0.778083 0.571739 Cl\n0.097065 0.311313 0.750000 Cl\n0.940573 0.042762 0.250000 Cl\n0.664703 0.735164 0.453408 Cl\n0.096786 0.141973 0.649285 Cl\n0.984328 0.478236 0.173453 Cl\n0.610634 0.667902 0.250000 Cl\n0.417613 0.873324 0.445995 Cl\n0.335297 0.264836 0.546592 Cl\n0.834597 0.479378 0.555974 Cl\n0.912649 0.090946 0.437487 Cl\n0.335297 0.264836 0.953408 Cl\n0.313520 0.514579 0.934790 Cl\n0.110634 0.832098 0.250000 Cl\n0.130530 0.734393 0.827411 Cl\n0.015672 0.521764 0.826547 Cl\n0.912649 0.090946 0.062513 Cl\n0.657208 0.221917 0.428261 Cl\n0.902935 0.688687 0.250000 Cl\n0.665403 0.979378 0.444026 Cl\n0.108752 0.295019 0.250000 Cl\n0.756907 0.950625 0.750000 Cl\n0.869470 0.265607 0.327411 Cl\n0.630530 0.765607 0.827411 Cl\n0.582387 0.126676 0.554005 Cl\n0.186480 0.014579 0.065210 Cl\n0.165403 0.520622 0.055974 Cl\n0.334597 0.020622 0.555974 Cl\n0.334597 0.020622 0.944026 Cl\n0.559427 0.542762 0.750000 Cl\n0.582387 0.126676 0.945995 Cl\n0.157208 0.278083 0.428261 Cl\n0.484328 0.021764 0.173453 Cl\n0.412649 0.409054 0.437487 Cl\n0.369470 0.234393 0.172589 Cl\n0.412649 0.409054 0.062513 Cl\n0.165403 0.520622 0.444026 Cl\n0.130530 0.734393 0.672589 Cl\n0.288516 0.092667 0.750000 Cl\n0.313520 0.514579 0.565210 Cl\n0.743093 0.450625 0.250000 Cl\n0.389366 0.332098 0.750000 Cl\n0.835297 0.235164 0.953408 Cl\n0.834597 0.479378 0.944026 Cl\n0.664703 0.735164 0.046592 Cl\n0.630530 0.765607 0.672589 Cl\n0.889366 0.167902 0.750000 Cl\n0.665403 0.979378 0.055974 Cl\n0.096786 0.141973 0.850715 Cl\n0.059427 0.957238 0.750000 Cl\n",
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"density": 5.444581148164382,
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"formula_full": "Tl64 Cl96",
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{
"id": "mp-1186459",
"created_at": "2022-09-04T14:40:28.140599Z",
"structure_string": "Pd1 Ru1\n1.0\n1.375591 -2.382593 0.000000\n1.375591 2.382593 0.000000\n0.000000 0.000000 4.462455\nPd Ru\n1 1\ndirect\n0.000000 0.000000 0.500000 Pd\n0.666667 0.333333 0.000000 Ru\n",
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"spacegroup": 187
},
{
"id": "mp-1185015",
"created_at": "2022-09-04T14:40:28.395677Z",
"structure_string": "K1 Np1 O3\n1.0\n4.297764 0.000000 0.000000\n0.000000 4.297764 0.000000\n0.000000 0.000000 4.297764\nK Np O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Np\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Se16 Br24 N8\n1.0\n8.737416 0.000000 0.000000\n0.000000 12.766517 0.000000\n0.000000 0.000000 14.837161\nSe Br N\n16 24 8\ndirect\n0.151626 0.581834 0.134219 Se\n0.989210 0.365168 0.609926 Se\n0.989210 0.865168 0.890074 Se\n0.010790 0.365168 0.109926 Se\n0.010790 0.865168 0.390074 Se\n0.518151 0.538848 0.873011 Se\n0.518151 0.038848 0.626989 Se\n0.481849 0.538848 0.373011 Se\n0.343986 0.147554 0.962955 Se\n0.656014 0.647554 0.037045 Se\n0.656014 0.147554 0.462955 Se\n0.343986 0.647554 0.537045 Se\n0.848374 0.081834 0.865781 Se\n0.848374 0.581834 0.634219 Se\n0.151626 0.081834 0.365781 Se\n0.481849 0.038848 0.126989 Se\n0.743028 0.330391 0.087373 Br\n0.256972 0.830391 0.912627 Br\n0.256972 0.330391 0.587373 Br\n0.743028 0.830391 0.412627 Br\n0.321280 0.404645 0.138371 Br\n0.678720 0.904645 0.861629 Br\n0.678720 0.404645 0.638371 Br\n0.321280 0.904645 0.361629 Br\n0.998895 0.744601 0.137982 Br\n0.001105 0.244601 0.862018 Br\n0.001105 0.744601 0.637982 Br\n0.998895 0.244601 0.362018 Br\n0.170640 0.585411 0.395185 Br\n0.829360 0.085411 0.604815 Br\n0.829360 0.585411 0.895185 Br\n0.170640 0.085411 0.104815 Br\n0.497313 0.713781 0.664452 Br\n0.502687 0.213781 0.335548 Br\n0.502687 0.713781 0.164452 Br\n0.497313 0.213781 0.835548 Br\n0.749016 0.502470 0.350805 Br\n0.250984 0.002470 0.649195 Br\n0.250984 0.502470 0.850805 Br\n0.749016 0.002470 0.149195 Br\n0.987510 0.002599 0.382948 N\n0.012490 0.502599 0.617052 N\n0.012490 0.002599 0.882948 N\n0.987510 0.502599 0.117052 N\n0.493071 0.099097 0.520746 N\n0.493071 0.599097 0.979254 N\n0.506929 0.099097 0.020746 N\n0.506929 0.599097 0.479254 N\n",
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},
{
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"volume": 89.83169681246171,
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"formula_full": "Nd1 Si2 Pd2",
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},
{
"id": "mp-7861",
"created_at": "2022-09-04T14:40:38.022983Z",
"structure_string": "Cr1 Cu1 Se2\n1.0\n6.874807 -1.818579 0.000000\n6.874807 1.818579 0.000000\n6.393742 0.000000 3.112920\nCr Cu Se\n1 1 2\ndirect\n0.739824 0.739824 0.739824 Cr\n0.258001 0.258001 0.258001 Cu\n0.989179 0.989179 0.989179 Se\n0.142996 0.142996 0.142996 Se\n",
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"elements": [
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],
"chemical_system": "Cr-Cu-Se",
"density": 5.833854647732213,
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"formula_full": "Cr1 Cu1 Se2",
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{
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"created_at": "2022-09-04T14:40:27.738926Z",
"structure_string": "Li8 Co4 C8 S2 O32\n1.0\n0.000000 6.570921 7.038709\n6.476326 0.000000 7.038709\n6.476326 6.570921 0.000000\nLi Co C S O\n8 4 8 2 32\ndirect\n0.955024 0.544976 0.955024 Li\n0.955685 0.544315 0.544315 Li\n0.705685 0.294315 0.294315 Li\n0.705024 0.294976 0.705024 Li\n0.544976 0.955024 0.544976 Li\n0.544315 0.955685 0.955685 Li\n0.294315 0.705685 0.705685 Li\n0.294976 0.705024 0.294976 Li\n0.125000 0.625000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.894775 0.278925 0.916582 C\n0.971075 0.355225 0.340283 C\n0.916582 0.909717 0.894775 C\n0.909717 0.916582 0.278925 C\n0.340283 0.333418 0.971075 C\n0.333418 0.340283 0.355225 C\n0.278925 0.894775 0.909717 C\n0.355225 0.971075 0.333418 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.015828 0.285628 0.935010 O\n0.557959 0.556830 0.306317 O\n0.758714 0.268281 0.045858 O\n0.981719 0.491286 0.322853 O\n0.045858 0.927147 0.758714 O\n0.963221 0.339547 0.212535 O\n0.306317 0.578893 0.557959 O\n0.556830 0.557959 0.578893 O\n0.484696 0.212535 0.339547 O\n0.927147 0.045858 0.268281 O\n0.964372 0.234172 0.486466 O\n0.578893 0.306317 0.556830 O\n0.935010 0.763534 0.015828 O\n0.763534 0.935010 0.285628 O\n0.910453 0.286779 0.765304 O\n0.212535 0.484696 0.963221 O\n0.037465 0.765304 0.286779 O\n0.339547 0.963221 0.484696 O\n0.486466 0.314990 0.964372 O\n0.314990 0.486466 0.234172 O\n0.671107 0.943683 0.693170 O\n0.285628 0.015828 0.763534 O\n0.322853 0.204142 0.981719 O\n0.765304 0.037465 0.910453 O\n0.693170 0.692041 0.671107 O\n0.943683 0.671107 0.692041 O\n0.286779 0.910453 0.037465 O\n0.204142 0.322853 0.491286 O\n0.268281 0.758714 0.927147 O\n0.491286 0.981719 0.204142 O\n0.692041 0.693170 0.943683 O\n0.234172 0.964372 0.314990 O\n",
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"formula_full": "Li8 Co4 C8 S2 O32",
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{
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"structure_string": "Cu2 As1 O6\n1.0\n0.000000 2.973263 0.000000\n0.000000 0.000000 4.759927\n8.372685 0.000000 0.000000\nCu As O\n2 1 6\ndirect\n0.000000 0.967118 0.564914 Cu\n0.000000 0.967118 0.935086 Cu\n0.500000 0.574096 0.250000 As\n0.000000 0.349193 0.250000 O\n0.000000 0.751078 0.750000 O\n0.500000 0.768248 0.419641 O\n0.500000 0.199601 0.608773 O\n0.500000 0.768248 0.080359 O\n0.500000 0.199601 0.891227 O\n",
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]
}