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{
"id": "mp-1193632",
"created_at": "2022-09-04T14:40:29.609236Z",
"structure_string": "Yb6 Cu23\n1.0\n0.000000 6.029852 6.029852\n6.029852 0.000000 6.029852\n6.029852 6.029852 0.000000\nYb Cu\n6 23\ndirect\n0.717604 0.717604 0.282396 Yb\n0.282396 0.717604 0.282396 Yb\n0.717604 0.282396 0.282396 Yb\n0.282396 0.282396 0.717604 Yb\n0.717604 0.282396 0.717604 Yb\n0.282396 0.717604 0.717604 Yb\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.877975 0.877975 0.366074 Cu\n0.877975 0.366074 0.877975 Cu\n0.366074 0.877975 0.877975 Cu\n0.877975 0.877975 0.877975 Cu\n0.122025 0.122025 0.633926 Cu\n0.122025 0.633926 0.122025 Cu\n0.633926 0.122025 0.122025 Cu\n0.122025 0.122025 0.122025 Cu\n0.674114 0.674114 0.977658 Cu\n0.674114 0.977658 0.674114 Cu\n0.977658 0.674114 0.674114 Cu\n0.674114 0.674114 0.674114 Cu\n0.325886 0.325886 0.022342 Cu\n0.325886 0.022342 0.325886 Cu\n0.022342 0.325886 0.325886 Cu\n0.325886 0.325886 0.325886 Cu\n",
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{
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"created_at": "2022-09-04T14:40:33.720773Z",
"structure_string": "Nd6 H18\n1.0\n3.333317 -5.773474 0.000000\n3.333317 5.773474 0.000000\n0.000000 0.000000 6.913808\nNd H\n6 18\ndirect\n0.663816 0.000000 0.250000 Nd\n0.000000 0.663816 0.250000 Nd\n0.336184 0.336184 0.250000 Nd\n0.663816 0.663816 0.750000 Nd\n0.000000 0.336184 0.750000 Nd\n0.336184 0.000000 0.750000 Nd\n0.677968 0.653000 0.094278 H\n0.347000 0.024968 0.094278 H\n0.975032 0.322032 0.094278 H\n0.333333 0.666667 0.179787 H\n0.000000 0.000000 0.250000 H\n0.666667 0.333333 0.320213 H\n0.024968 0.347000 0.405722 H\n0.322032 0.975032 0.405722 H\n0.653000 0.677968 0.405722 H\n0.677968 0.024968 0.594278 H\n0.347000 0.322032 0.594278 H\n0.975032 0.653000 0.594278 H\n0.333333 0.666667 0.679787 H\n0.000000 0.000000 0.750000 H\n0.666667 0.333333 0.820213 H\n0.024968 0.677968 0.905722 H\n0.653000 0.975032 0.905722 H\n0.322032 0.347000 0.905722 H\n",
"nsites": 24,
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"density_atomic": 0.09018827899657768,
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"formula_full": "Nd6 H18",
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"spacegroup": 165
},
{
"id": "mp-1074057",
"created_at": "2022-09-04T14:40:25.356825Z",
"structure_string": "Mg18 Si10\n1.0\n7.086000 0.000000 0.000000\n3.476353 6.322572 0.000000\n1.992101 2.172028 12.495806\nMg Si\n18 10\ndirect\n0.216658 0.825799 0.341850 Mg\n0.853468 0.184024 0.523519 Mg\n0.992396 0.536999 0.350267 Mg\n0.371265 0.423469 0.523145 Mg\n0.705493 0.072685 0.345399 Mg\n0.585391 0.716463 0.490506 Mg\n0.444802 0.195572 0.816013 Mg\n0.270033 0.938211 0.020360 Mg\n0.976253 0.433009 0.881489 Mg\n0.000101 0.671058 0.028105 Mg\n0.427097 0.597112 0.878721 Mg\n0.758296 0.158489 0.995590 Mg\n0.000407 0.381645 0.652667 Mg\n0.593201 0.864639 0.182383 Mg\n0.172046 0.786120 0.664266 Mg\n0.970413 0.277212 0.176929 Mg\n0.606517 0.858233 0.678022 Mg\n0.395025 0.469730 0.179675 Mg\n0.096140 0.032675 0.829386 Si\n0.272561 0.109945 0.517308 Si\n0.944784 0.768173 0.509914 Si\n0.982555 0.878018 0.178315 Si\n0.852352 0.868191 0.831846 Si\n0.305959 0.151771 0.320660 Si\n0.330924 0.276264 0.021545 Si\n0.662924 0.581505 0.034942 Si\n0.634616 0.479688 0.344584 Si\n0.577931 0.463532 0.682914 Si\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.130703233395551,
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"volume": 559.8339163806648,
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"formula_full": "Mg18 Si10",
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"updated_at": "2021-11-28T01:34:57.766000Z",
"spacegroup": 1
},
{
"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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"elements": [
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"volume": 113.24613897249345,
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"formula_full": "Re2 Ru6",
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"energy": -81.23615096,
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"updated_at": "2021-11-28T01:34:49.285000Z",
"spacegroup": 194
},
{
"id": "mp-1017531",
"created_at": "2022-09-04T14:40:29.633191Z",
"structure_string": "V2 Pt2\n1.0\n2.708746 0.000000 0.000000\n0.000000 4.406270 0.000000\n0.000000 0.000000 4.809712\nV Pt\n2 2\ndirect\n0.000000 0.250000 0.170633 V\n0.000000 0.750000 0.829367 V\n0.500000 0.250000 0.681526 Pt\n0.500000 0.750000 0.318474 Pt\n",
"nsites": 4,
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"elements": [
"V",
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],
"chemical_system": "Pt-V",
"density": 14.233141125508912,
"density_atomic": 0.06967893925172831,
"volume": 57.40615518771383,
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"formula_full": "V2 Pt2",
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"updated_at": "2021-11-28T01:34:53.383000Z",
"spacegroup": 51
},
{
"id": "mp-31243",
"created_at": "2022-09-04T14:40:33.759260Z",
"structure_string": "Ba6 As12\n1.0\n12.773208 0.000000 0.000000\n0.000000 6.685058 0.000000\n0.000000 5.039003 6.487294\nBa As\n6 12\ndirect\n0.227462 0.826598 0.820925 Ba\n0.772538 0.826598 0.320925 Ba\n0.081920 0.554467 0.452952 Ba\n0.918080 0.554467 0.952952 Ba\n0.424068 0.105681 0.250123 Ba\n0.575932 0.105681 0.750123 Ba\n0.423660 0.672327 0.158099 As\n0.576340 0.672327 0.658099 As\n0.609928 0.531076 0.211869 As\n0.390072 0.531076 0.711869 As\n0.343889 0.383987 0.502177 As\n0.656111 0.383987 0.002177 As\n0.984517 0.004610 0.991784 As\n0.015483 0.004610 0.491784 As\n0.848094 0.207211 0.463424 As\n0.151906 0.207211 0.963424 As\n0.841817 0.260144 0.749249 As\n0.158183 0.260144 0.249249 As\n",
"nsites": 18,
"nelements": 2,
"elements": [
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"As"
],
"chemical_system": "As-Ba",
"density": 5.165007711446178,
"density_atomic": 0.03249404375060159,
"volume": 553.947675400257,
"volume_molar": 18.533060416306316,
"formula_full": "Ba6 As12",
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"energy": -81.58123355,
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"spacegroup": 7
},
{
"id": "mp-1186264",
"created_at": "2022-09-04T14:40:30.203178Z",
"structure_string": "Nd6 Br2\n1.0\n3.584876 -6.209187 0.000000\n3.584876 6.209187 0.000000\n0.000000 0.000000 5.601452\nNd Br\n6 2\ndirect\n0.169453 0.338905 0.250000 Nd\n0.661095 0.830547 0.250000 Nd\n0.169453 0.830547 0.250000 Nd\n0.830547 0.661095 0.750000 Nd\n0.338905 0.169453 0.750000 Nd\n0.830547 0.169453 0.750000 Nd\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
"nsites": 8,
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],
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"density": 6.827215622443104,
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"volume": 249.36729372157808,
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"formula_full": "Nd6 Br2",
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},
{
"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",
"nsites": 160,
"nelements": 2,
"elements": [
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"chemical_system": "Cl-Tl",
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