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{
"id": "mp-1196499",
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"structure_string": "Ba20 Zn5 Hg99\n1.0\n0.000000 12.094831 12.094831\n12.094831 0.000000 12.094831\n12.094831 12.094831 0.000000\nBa Zn Hg\n20 5 99\ndirect\n0.596618 0.596618 0.210145 Ba\n0.596618 0.210145 0.596618 Ba\n0.210145 0.596618 0.596618 Ba\n0.596618 0.596618 0.596618 Ba\n0.843829 0.843829 0.468512 Ba\n0.843829 0.468512 0.843829 Ba\n0.468512 0.843829 0.843829 Ba\n0.843829 0.843829 0.843829 Ba\n0.185150 0.185150 0.814850 Ba\n0.814850 0.185150 0.814850 Ba\n0.185150 0.814850 0.814850 Ba\n0.814850 0.814850 0.185150 Ba\n0.185150 0.814850 0.185150 Ba\n0.814850 0.185150 0.185150 Ba\n0.051378 0.051378 0.448622 Ba\n0.448622 0.051378 0.448622 Ba\n0.051378 0.448622 0.448622 Ba\n0.448622 0.448622 0.051378 Ba\n0.051378 0.448622 0.051378 Ba\n0.448622 0.051378 0.051378 Ba\n0.000000 0.000000 0.000000 Zn\n0.130850 0.130850 0.607449 Zn\n0.130850 0.607449 0.130850 Zn\n0.607449 0.130850 0.130850 Zn\n0.130850 0.130850 0.130850 Zn\n0.417647 0.826255 0.108347 Hg\n0.647751 0.417648 0.108347 Hg\n0.826255 0.647751 0.108347 Hg\n0.647751 0.826255 0.108347 Hg\n0.826255 0.417648 0.108347 Hg\n0.417647 0.647751 0.108347 Hg\n0.647751 0.108347 0.826255 Hg\n0.826255 0.108347 0.417647 Hg\n0.417648 0.108347 0.647751 Hg\n0.417648 0.108347 0.826255 Hg\n0.647751 0.108347 0.417647 Hg\n0.826255 0.108347 0.647751 Hg\n0.108347 0.647751 0.417648 Hg\n0.108347 0.826255 0.647751 Hg\n0.108347 0.417648 0.826255 Hg\n0.108347 0.417648 0.647751 Hg\n0.108347 0.647751 0.826255 Hg\n0.108347 0.826255 0.417647 Hg\n0.826255 0.417648 0.647751 Hg\n0.417647 0.647751 0.826255 Hg\n0.647751 0.826255 0.417647 Hg\n0.826255 0.647751 0.417647 Hg\n0.417648 0.826255 0.647751 Hg\n0.647751 0.417647 0.826255 Hg\n0.617709 0.795616 0.968966 Hg\n0.617709 0.617709 0.968966 Hg\n0.795616 0.617709 0.968966 Hg\n0.617709 0.968966 0.795616 Hg\n0.795616 0.968966 0.617709 Hg\n0.617709 0.968966 0.617709 Hg\n0.968966 0.617709 0.617709 Hg\n0.968966 0.795616 0.617709 Hg\n0.968966 0.617709 0.795616 Hg\n0.795616 0.617709 0.617709 Hg\n0.617709 0.617709 0.795616 Hg\n0.617709 0.795616 0.617709 Hg\n0.999133 0.295017 0.706716 Hg\n0.999133 0.999133 0.706716 Hg\n0.295017 0.999133 0.706716 Hg\n0.999133 0.706716 0.295017 Hg\n0.295017 0.706716 0.999133 Hg\n0.999133 0.706716 0.999133 Hg\n0.706716 0.999133 0.999133 Hg\n0.706716 0.295017 0.999133 Hg\n0.706716 0.999133 0.295017 Hg\n0.295017 0.999133 0.999133 Hg\n0.999133 0.999133 0.295017 Hg\n0.999133 0.295017 0.999133 Hg\n0.452924 0.827196 0.266956 Hg\n0.452924 0.452924 0.266956 Hg\n0.827196 0.452924 0.266956 Hg\n0.452924 0.266956 0.827196 Hg\n0.827196 0.266956 0.452924 Hg\n0.452924 0.266956 0.452924 Hg\n0.266956 0.452924 0.452924 Hg\n0.266956 0.827196 0.452924 Hg\n0.266956 0.452924 0.827196 Hg\n0.827196 0.452924 0.452924 Hg\n0.452924 0.452924 0.827196 Hg\n0.452924 0.827196 0.452924 Hg\n0.201235 0.201235 0.396295 Hg\n0.201235 0.396295 0.201235 Hg\n0.396295 0.201235 0.201235 Hg\n0.201235 0.201235 0.201235 Hg\n0.326561 0.326561 0.020317 Hg\n0.326561 0.020317 0.326561 Hg\n0.020317 0.326561 0.326561 Hg\n0.326561 0.326561 0.326561 Hg\n0.453849 0.453849 0.638454 Hg\n0.453849 0.638454 0.453849 Hg\n0.638454 0.453849 0.453849 Hg\n0.453849 0.453849 0.453849 Hg\n0.064136 0.064136 0.807593 Hg\n0.064136 0.807593 0.064136 Hg\n0.807593 0.064136 0.064136 Hg\n0.064136 0.064136 0.064136 Hg\n0.928779 0.928779 0.213664 Hg\n0.928779 0.213664 0.928779 Hg\n0.213664 0.928779 0.928779 Hg\n0.928779 0.928779 0.928779 Hg\n0.236452 0.966426 0.560670 Hg\n0.236452 0.236452 0.560670 Hg\n0.966426 0.236452 0.560670 Hg\n0.236452 0.560670 0.966426 Hg\n0.966426 0.560670 0.236452 Hg\n0.236452 0.560670 0.236452 Hg\n0.560670 0.236452 0.236452 Hg\n0.560670 0.966426 0.236452 Hg\n0.560670 0.236452 0.966426 Hg\n0.966426 0.236452 0.236452 Hg\n0.236452 0.236452 0.966426 Hg\n0.236452 0.966426 0.236452 Hg\n0.326630 0.326630 0.673370 Hg\n0.673370 0.326630 0.673370 Hg\n0.326630 0.673370 0.673370 Hg\n0.673370 0.673370 0.326630 Hg\n0.326630 0.673370 0.326630 Hg\n0.673370 0.326630 0.326630 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"elements": [
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],
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"volume": 3538.5831797513115,
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"formula_full": "Ba20 Zn5 Hg99",
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"spacegroup": 216
},
{
"id": "mp-1193249",
"created_at": "2022-09-04T14:47:00.189223Z",
"structure_string": "Na5 Cu3 P4 O16\n1.0\n5.153277 0.004998 0.017932\n-2.358154 7.267881 -3.727957\n0.046320 -0.006040 9.192740\nNa Cu P O\n5 3 4 16\ndirect\n0.500000 0.000000 0.500000 Na\n0.787746 0.536384 0.755672 Na\n0.212254 0.463616 0.244328 Na\n0.164458 0.352536 0.864412 Na\n0.835542 0.647464 0.135588 Na\n0.000000 0.000000 0.000000 Cu\n0.348055 0.750349 0.707267 Cu\n0.651945 0.249651 0.292733 Cu\n0.570724 0.183417 0.931184 P\n0.429276 0.816583 0.068816 P\n0.777805 0.694189 0.476568 P\n0.222195 0.305811 0.523432 P\n0.762765 0.174294 0.061623 O\n0.237235 0.825706 0.938377 O\n0.527586 0.010100 0.765959 O\n0.472414 0.989900 0.234041 O\n0.297562 0.200984 0.002775 O\n0.702438 0.799016 0.997225 O\n0.702969 0.355815 0.909050 O\n0.297031 0.644185 0.090950 O\n0.471715 0.694934 0.495850 O\n0.528285 0.305066 0.504150 O\n0.761458 0.500473 0.324883 O\n0.238542 0.499527 0.675117 O\n0.917675 0.727175 0.636884 O\n0.082325 0.272825 0.363116 O\n0.912934 0.825708 0.407111 O\n0.087066 0.174292 0.592889 O\n",
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"formula_full": "Na5 Cu3 P4 O16",
"formula_reduced": "Na5Cu3(PO4)4",
"formula_anonymous": "A3B4C5D16",
"energy": -181.75239254,
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"spacegroup": 2
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{
"id": "mp-300",
"created_at": "2022-09-04T14:47:09.455629Z",
"structure_string": "Yb1 Pt3\n1.0\n4.069387 0.000000 0.000000\n0.000000 4.069387 0.000000\n0.000000 0.000000 4.069387\nYb Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
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"density": 18.68523617589556,
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"volume": 67.38868473680913,
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"formula_full": "Yb1 Pt3",
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"spacegroup": 221
},
{
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"created_at": "2022-09-04T14:46:52.079238Z",
"structure_string": "Ho2 Fe2 Si2\n1.0\n4.037663 0.000000 0.000000\n0.000000 4.037663 0.000000\n0.000000 0.000000 6.399598\nHo Fe Si\n2 2 2\ndirect\n0.000000 0.500000 0.316298 Ho\n0.500000 0.000000 0.683702 Ho\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.817877 Si\n0.500000 0.000000 0.182123 Si\n",
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"formula_full": "Fe1 Pb2 C6 N6",
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:46:56.095008Z",
"structure_string": "Cs6 Fe2 Br10\n1.0\n-5.110738 5.110738 7.278579\n5.110738 -5.110738 7.278579\n5.110738 5.110738 -7.278579\nCs Fe Br\n6 2 10\ndirect\n0.668256 0.168256 0.836512 Cs\n0.331744 0.831744 0.163488 Cs\n0.168256 0.331744 0.500000 Cs\n0.831744 0.668256 0.500000 Cs\n0.750000 0.750000 0.000000 Cs\n0.250000 0.250000 0.000000 Cs\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.981779 0.481779 0.779715 Br\n0.702065 0.202065 0.220285 Br\n0.481779 0.702065 0.500000 Br\n0.202065 0.981779 0.500000 Br\n0.018221 0.518221 0.220285 Br\n0.297935 0.797935 0.779715 Br\n0.518221 0.297935 0.500000 Br\n0.797935 0.018221 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n",
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"density": 3.729962864544361,
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{
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{
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"structure_string": "Na4 Cl4 O12\n1.0\n5.900830 0.000000 0.000000\n0.000000 6.842051 0.000000\n0.000000 2.327504 8.881925\nNa Cl O\n4 4 12\ndirect\n0.735802 0.774161 0.313475 Na\n0.264198 0.225839 0.686525 Na\n0.235802 0.225839 0.186525 Na\n0.764198 0.774161 0.813475 Na\n0.773720 0.114785 0.528271 Cl\n0.226280 0.885215 0.471729 Cl\n0.273720 0.885215 0.971729 Cl\n0.726280 0.114785 0.028271 Cl\n0.040426 0.462384 0.832187 O\n0.459574 0.462384 0.332187 O\n0.789955 0.585488 0.081056 O\n0.901550 0.067135 0.170889 O\n0.540426 0.537616 0.667813 O\n0.710045 0.585488 0.581056 O\n0.598450 0.067135 0.670889 O\n0.401550 0.932865 0.329111 O\n0.210045 0.414512 0.918944 O\n0.289955 0.414512 0.418944 O\n0.098450 0.932865 0.829111 O\n0.959574 0.537616 0.167813 O\n",
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}