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"results": [
{
"id": "mp-504539",
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"structure_string": "Ca4 Lu8 O16\n1.0\n3.294064 0.000000 0.000000\n0.000000 9.782299 0.000000\n0.000000 0.000000 11.577235\nCa Lu O\n4 8 16\ndirect\n0.750000 0.254055 0.851278 Ca\n0.250000 0.745945 0.148722 Ca\n0.750000 0.754055 0.648722 Ca\n0.250000 0.245945 0.351278 Ca\n0.750000 0.920804 0.390066 Lu\n0.250000 0.079196 0.609934 Lu\n0.750000 0.420804 0.109934 Lu\n0.250000 0.579196 0.890066 Lu\n0.750000 0.925346 0.886126 Lu\n0.250000 0.074654 0.113874 Lu\n0.750000 0.425346 0.613874 Lu\n0.250000 0.574654 0.386126 Lu\n0.750000 0.710257 0.320471 O\n0.250000 0.289743 0.679529 O\n0.750000 0.210257 0.179529 O\n0.250000 0.789743 0.820471 O\n0.750000 0.628098 0.022865 O\n0.250000 0.371902 0.977135 O\n0.750000 0.128098 0.477135 O\n0.250000 0.871902 0.522865 O\n0.750000 0.017393 0.715776 O\n0.250000 0.982607 0.284224 O\n0.750000 0.517393 0.784224 O\n0.250000 0.482607 0.215776 O\n0.750000 0.921150 0.077920 O\n0.250000 0.078850 0.922080 O\n0.750000 0.421150 0.422080 O\n0.250000 0.578850 0.577920 O\n",
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"formula_full": "Ca4 Lu8 O16",
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{
"id": "mp-760476",
"created_at": "2022-09-04T14:46:17.236244Z",
"structure_string": "Li1 U3 O8\n1.0\n3.456660 -5.967104 0.000000\n3.456660 5.967104 0.000000\n0.000000 0.000000 4.227885\nLi U O\n1 3 8\ndirect\n0.422227 0.422227 0.500000 Li\n0.021134 0.021134 0.000000 U\n0.692611 0.326804 0.000000 U\n0.326804 0.692611 0.000000 U\n0.053575 0.053575 0.500000 O\n0.343177 0.021072 0.000000 O\n0.021072 0.343177 0.000000 O\n0.452809 0.452809 0.000000 O\n0.663597 0.333269 0.500000 O\n0.333269 0.663597 0.500000 O\n0.943471 0.673752 0.000000 O\n0.673752 0.943471 0.000000 O\n",
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"formula_full": "Li1 U3 O8",
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"updated_at": "2021-11-28T01:37:32.224000Z",
"spacegroup": 38
},
{
"id": "mp-755333",
"created_at": "2022-09-04T14:41:49.196474Z",
"structure_string": "Hg1 O2\n1.0\n2.525039 2.461086 0.000000\n-2.525039 2.461086 0.000000\n0.000000 1.936335 3.844317\nHg O\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.475559 0.475559 0.682549 O\n0.524441 0.524441 0.317451 O\n",
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"volume": 47.77977145191346,
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"formula_full": "Hg1 O2",
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"spacegroup": 12
},
{
"id": "mp-769253",
"created_at": "2022-09-04T14:47:23.815487Z",
"structure_string": "Dy2 Se1 O2\n1.0\n-1.918820 1.918820 6.081080\n1.918820 -1.918820 6.081080\n1.918820 1.918820 -6.081080\nDy Se O\n2 1 2\ndirect\n0.343388 0.343388 0.000000 Dy\n0.656612 0.656612 0.000000 Dy\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.083237973811574,
"density_atomic": 0.055829125242675116,
"volume": 89.55898875839917,
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"formula_full": "Dy2 Se1 O2",
"formula_reduced": "Dy2SeO2",
"formula_anonymous": "AB2C2",
"energy": -39.86322806,
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"updated_at": "2021-11-28T01:38:08.166000Z",
"spacegroup": 139
},
{
"id": "mp-1220835",
"created_at": "2022-09-04T14:46:04.751241Z",
"structure_string": "Nd4 Dy4 Fe56 C4\n1.0\n8.745358 0.000000 0.000000\n0.000000 8.745358 0.000000\n0.000000 0.000000 11.825089\nNd Dy Fe C\n4 4 56 4\ndirect\n0.243039 0.756961 0.500000 Nd\n0.756961 0.243039 0.500000 Nd\n0.256961 0.256961 0.000000 Nd\n0.743039 0.743039 0.000000 Nd\n0.646968 0.646968 0.500000 Dy\n0.353032 0.353032 0.500000 Dy\n0.853032 0.146968 0.000000 Dy\n0.146968 0.853032 0.000000 Dy\n0.500000 0.500000 0.108502 Fe\n0.000000 0.000000 0.608502 Fe\n0.500000 0.500000 0.891498 Fe\n0.000000 0.000000 0.391498 Fe\n0.141424 0.533912 0.323693 Fe\n0.858576 0.466088 0.323693 Fe\n0.358576 0.033912 0.823693 Fe\n0.641424 0.966088 0.823693 Fe\n0.858576 0.466088 0.676307 Fe\n0.141424 0.533912 0.676307 Fe\n0.641424 0.966088 0.176307 Fe\n0.358576 0.033912 0.176307 Fe\n0.533912 0.141424 0.323693 Fe\n0.466088 0.858576 0.323693 Fe\n0.033912 0.358576 0.823693 Fe\n0.966088 0.641424 0.823693 Fe\n0.466088 0.858576 0.676307 Fe\n0.533912 0.141424 0.676307 Fe\n0.966088 0.641424 0.176307 Fe\n0.033912 0.358576 0.176307 Fe\n0.935483 0.726390 0.378839 Fe\n0.064517 0.273610 0.378839 Fe\n0.564517 0.226390 0.878839 Fe\n0.435483 0.773610 0.878839 Fe\n0.064517 0.273610 0.621161 Fe\n0.935483 0.726390 0.621161 Fe\n0.435483 0.773610 0.121161 Fe\n0.564517 0.226390 0.121161 Fe\n0.726390 0.935483 0.378839 Fe\n0.273610 0.064517 0.378839 Fe\n0.226390 0.564517 0.878839 Fe\n0.773610 0.435483 0.878839 Fe\n0.273610 0.064517 0.621161 Fe\n0.726390 0.935483 0.621161 Fe\n0.773610 0.435483 0.121161 Fe\n0.226390 0.564517 0.121161 Fe\n0.185172 0.814828 0.252386 Fe\n0.814828 0.185172 0.252386 Fe\n0.314828 0.314828 0.752386 Fe\n0.685172 0.685172 0.752386 Fe\n0.814828 0.185172 0.747614 Fe\n0.185172 0.814828 0.747614 Fe\n0.685172 0.685172 0.247614 Fe\n0.314828 0.314828 0.247614 Fe\n0.403360 0.596640 0.295756 Fe\n0.596640 0.403360 0.295756 Fe\n0.096640 0.096640 0.795756 Fe\n0.903360 0.903360 0.795756 Fe\n0.596640 0.403360 0.704244 Fe\n0.403360 0.596640 0.704244 Fe\n0.903360 0.903360 0.204244 Fe\n0.096640 0.096640 0.204244 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.874051 0.874051 0.500000 C\n0.125949 0.125949 0.500000 C\n0.625949 0.374051 0.000000 C\n0.374051 0.625949 0.000000 C\n",
"nsites": 68,
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"elements": [
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],
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"density": 8.08299234814996,
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"volume": 904.3980202665421,
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"formula_full": "Nd4 Dy4 Fe56 C4",
"formula_reduced": "NdDyFe14C",
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"updated_at": "2021-11-28T01:37:18.964000Z",
"spacegroup": 136
},
{
"id": "mp-19887",
"created_at": "2022-09-04T14:45:38.642752Z",
"structure_string": "Nb1 Fe6 Ge6\n1.0\n2.517524 -4.360480 0.000000\n2.517524 4.360480 0.000000\n0.000000 0.000000 8.082875\nNb Fe Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.750749 Fe\n0.500000 0.000000 0.249251 Fe\n0.500000 0.500000 0.249251 Fe\n0.000000 0.500000 0.249251 Fe\n0.500000 0.000000 0.750749 Fe\n0.500000 0.500000 0.750749 Fe\n0.000000 0.000000 0.662552 Ge\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n0.000000 0.000000 0.337448 Ge\n",
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],
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"volume": 177.46134818760942,
"volume_molar": 8.220747832655038,
"formula_full": "Nb1 Fe6 Ge6",
"formula_reduced": "Nb(FeGe)6",
"formula_anonymous": "AB6C6",
"energy": -90.75307794,
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{
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"created_at": "2022-09-04T14:47:26.206401Z",
"structure_string": "Zr6 Al16 Pt7\n1.0\n0.000000 6.221728 6.221728\n6.221728 0.000000 6.221728\n6.221728 6.221728 0.000000\nZr Al Pt\n6 16 7\ndirect\n0.685995 0.685995 0.314005 Zr\n0.314005 0.685995 0.314005 Zr\n0.685995 0.314005 0.314005 Zr\n0.314005 0.314005 0.685995 Zr\n0.685995 0.314005 0.685995 Zr\n0.314005 0.685995 0.685995 Zr\n0.879745 0.879745 0.360765 Al\n0.879745 0.360765 0.879745 Al\n0.360765 0.879745 0.879745 Al\n0.879745 0.879745 0.879745 Al\n0.120255 0.120255 0.639235 Al\n0.120255 0.639235 0.120255 Al\n0.639235 0.120255 0.120255 Al\n0.120255 0.120255 0.120255 Al\n0.665383 0.665383 0.003852 Al\n0.665383 0.003852 0.665383 Al\n0.003852 0.665383 0.665383 Al\n0.665383 0.665383 0.665383 Al\n0.334617 0.334617 0.996148 Al\n0.334617 0.996148 0.334617 Al\n0.996148 0.334617 0.334617 Al\n0.334617 0.334617 0.334617 Al\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n",
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{
"id": "mp-10271",
"created_at": "2022-09-04T14:39:41.392493Z",
"structure_string": "Zn1 Co3 C1\n1.0\n3.737939 0.000000 0.000000\n0.000000 3.737939 0.000000\n0.000000 0.000000 3.737939\nZn Co C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 C\n",
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{
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"created_at": "2022-09-04T14:40:43.634819Z",
"structure_string": "La4 Zn2 Ir2 O12\n1.0\n5.822854 0.000000 0.000000\n0.000000 5.590162 0.000000\n0.000000 5.576963 7.970542\nLa Zn Ir O\n4 2 2 12\ndirect\n0.559518 0.734025 0.751023 La\n0.059518 0.265975 0.748977 La\n0.940482 0.734025 0.251023 La\n0.440482 0.265975 0.248977 La\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.528068 0.849293 0.246522 O\n0.028068 0.150707 0.253478 O\n0.471932 0.150707 0.753478 O\n0.971932 0.849293 0.746522 O\n0.802180 0.652796 0.550196 O\n0.302180 0.347204 0.949804 O\n0.197820 0.347204 0.449804 O\n0.697820 0.652796 0.050196 O\n0.208912 0.757939 0.051879 O\n0.708912 0.242061 0.448121 O\n0.791088 0.242061 0.948121 O\n0.291088 0.757939 0.551879 O\n",
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{
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"structure_string": "Ga1 Fe2 Co4 Si1\n1.0\n6.656088 -2.007139 0.000000\n6.656088 2.007139 0.000000\n6.050837 0.000000 3.423374\nGa Fe Co Si\n1 2 4 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.251042 0.251042 0.251042 Fe\n0.748958 0.748958 0.748958 Fe\n0.871463 0.871463 0.871463 Co\n0.378790 0.378790 0.378790 Co\n0.128537 0.128537 0.128537 Co\n0.621210 0.621210 0.621210 Co\n0.500000 0.500000 0.500000 Si\n",
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{
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}