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{
"id": "mp-1215230",
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"structure_string": "Zr2 Ti2 Mn8\n1.0\n2.421154 -4.193562 0.000000\n2.421154 4.193562 0.000000\n0.000000 0.000000 8.042651\nZr Ti Mn\n2 2 8\ndirect\n0.666667 0.333333 0.569237 Zr\n0.333333 0.666667 0.430763 Zr\n0.333333 0.666667 0.058894 Ti\n0.666667 0.333333 0.941106 Ti\n0.828760 0.171240 0.240691 Mn\n0.828760 0.657519 0.240691 Mn\n0.342481 0.171240 0.240691 Mn\n0.171240 0.828760 0.759309 Mn\n0.171240 0.342481 0.759309 Mn\n0.657519 0.828760 0.759309 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n",
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{
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"structure_string": "Zr2 Ti4 H8\n1.0\n0.000000 4.076171 4.076171\n4.076171 0.000000 4.076171\n4.076171 4.076171 0.000000\nZr Ti H\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zr\n0.125000 0.125000 0.625000 Ti\n0.125000 0.625000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.125000 0.125000 Ti\n0.355611 0.355611 0.933167 H\n0.355611 0.933167 0.355611 H\n0.933167 0.355611 0.355611 H\n0.355611 0.355611 0.355611 H\n0.894389 0.894389 0.316833 H\n0.894389 0.316833 0.894389 H\n0.316833 0.894389 0.894389 H\n0.894389 0.894389 0.894389 H\n",
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"formula_full": "Zr2 Ti4 H8",
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"updated_at": "2021-11-28T01:35:26.857000Z",
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},
{
"id": "mp-1025304",
"created_at": "2022-09-04T14:44:11.626075Z",
"structure_string": "Zr1 Ti2 Ga4\n1.0\n-3.288858 3.288858 2.733459\n3.288858 -3.288858 2.733459\n3.288858 3.288858 -2.733459\nZr Ti Ga\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.750000 0.500000 Ti\n0.750000 0.250000 0.500000 Ti\n0.303508 0.303508 0.607015 Ga\n0.696492 0.696492 0.392985 Ga\n0.696492 0.303508 0.000000 Ga\n0.303508 0.696492 0.000000 Ga\n",
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"formula_full": "Zr1 Ti2 Ga4",
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"energy": -40.0899771,
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"updated_at": "2021-11-28T01:36:37.100000Z",
"spacegroup": 139
},
{
"id": "mp-1215291",
"created_at": "2022-09-04T14:45:34.969003Z",
"structure_string": "Zr2 Ti2 Fe8\n1.0\n-2.456274 -4.253013 0.001635\n-2.456274 4.253013 -0.001635\n0.000000 0.002759 -7.936666\nZr Ti Fe\n2 2 8\ndirect\n0.333343 0.666657 0.070486 Zr\n0.666657 0.333343 0.929514 Zr\n0.666622 0.333378 0.551766 Ti\n0.333378 0.666622 0.448234 Ti\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.168650 0.337341 0.743090 Fe\n0.168675 0.831325 0.742927 Fe\n0.662659 0.831350 0.743090 Fe\n0.831350 0.662659 0.256910 Fe\n0.831325 0.168675 0.257073 Fe\n0.337341 0.168650 0.256910 Fe\n",
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"elements": [
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"chemical_system": "Fe-Ti-Zr",
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"formula_full": "Zr2 Ti2 Fe8",
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"spacegroup": 164
},
{
"id": "mp-16548",
"created_at": "2022-09-04T14:45:16.962753Z",
"structure_string": "Zr1 Ti1 F6\n1.0\n0.000000 4.124716 4.124716\n4.124716 0.000000 4.124716\n4.124716 4.124716 0.000000\nZr Ti F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ti\n0.251607 0.748393 0.748393 F\n0.748393 0.251607 0.748393 F\n0.748393 0.251607 0.251607 F\n0.251607 0.251607 0.748393 F\n0.748393 0.748393 0.251607 F\n0.251607 0.748393 0.251607 F\n",
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"density": 2.994313090540593,
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"volume": 140.3499136211902,
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"formula_full": "Zr1 Ti1 F6",
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"formula_anonymous": "ABC6",
"energy": -57.55940559,
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"updated_at": "2021-11-28T01:36:59.309000Z",
"spacegroup": 225
},
{
"id": "mp-1215192",
"created_at": "2022-09-04T14:47:29.641711Z",
"structure_string": "Zr2 Ti2 Cu2 S8\n1.0\n-3.605577 3.651789 5.123602\n3.605577 -3.651789 5.123602\n3.605577 3.651789 -5.123602\nZr Ti Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.377405 0.627405 0.750000 Cu\n0.622595 0.372595 0.250000 Cu\n0.241779 0.741188 0.999409 S\n0.241779 0.242371 0.500591 S\n0.234102 0.748085 0.486017 S\n0.762068 0.748085 0.013983 S\n0.758221 0.258812 0.000591 S\n0.758221 0.757629 0.499409 S\n0.765898 0.251915 0.513983 S\n0.237932 0.251915 0.986017 S\n",
"nsites": 14,
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"S"
],
"chemical_system": "Cu-S-Ti-Zr",
"density": 4.072453125718033,
"density_atomic": 0.05188146214391751,
"volume": 269.8459029771453,
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"formula_full": "Zr2 Ti2 Cu2 S8",
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"updated_at": "2021-11-28T01:38:14.166000Z",
"spacegroup": 74
},
{
"id": "mp-1197943",
"created_at": "2022-09-04T14:47:16.027656Z",
"structure_string": "Zr4 Ti4 Cu4 O20\n1.0\n3.619457 0.000000 0.000000\n0.000000 6.797504 0.000000\n0.000000 0.000000 14.829893\nZr Ti Cu O\n4 4 4 20\ndirect\n0.924321 0.837695 0.904205 Zr\n0.575679 0.162305 0.404205 Zr\n0.424321 0.662305 0.095795 Zr\n0.075679 0.337695 0.595795 Zr\n0.408498 0.145835 0.075096 Ti\n0.091502 0.854165 0.575096 Ti\n0.908498 0.354165 0.924904 Ti\n0.591502 0.645835 0.424904 Ti\n0.500849 0.099178 0.754128 Cu\n0.999151 0.900822 0.254128 Cu\n0.000849 0.400822 0.245872 Cu\n0.499151 0.599178 0.745872 Cu\n0.429922 0.844813 0.809128 O\n0.070078 0.155187 0.309128 O\n0.929922 0.655187 0.190872 O\n0.570078 0.344813 0.690872 O\n0.888989 0.135219 0.850857 O\n0.611011 0.864781 0.350857 O\n0.388989 0.364781 0.149143 O\n0.111011 0.635219 0.649143 O\n0.422617 0.882027 0.982940 O\n0.077383 0.117973 0.482940 O\n0.922617 0.617973 0.017060 O\n0.577383 0.382027 0.517060 O\n0.908918 0.147645 0.036444 O\n0.591082 0.852355 0.536444 O\n0.408918 0.352355 0.963556 O\n0.091082 0.647645 0.463556 O\n0.391100 0.939911 0.158759 O\n0.108900 0.060089 0.658759 O\n0.891100 0.560089 0.841241 O\n0.608900 0.439911 0.341241 O\n",
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"density": 5.145203814093412,
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"volume": 364.8639124956567,
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"formula_full": "Zr4 Ti4 Cu4 O20",
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},
{
"id": "mp-1215181",
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"structure_string": "Zr1 Ti1 Cu1\n1.0\n-1.546588 1.546588 5.462622\n1.546588 -1.546588 5.462622\n1.546588 1.546588 -5.462622\nZr Ti Cu\n1 1 1\ndirect\n0.335272 0.335272 0.000000 Zr\n0.649796 0.649796 0.000000 Ti\n0.014932 0.014932 0.000000 Cu\n",
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},
{
"id": "mp-1215301",
"created_at": "2022-09-04T14:44:13.915430Z",
"structure_string": "Zr2 Ti2 Cr4 Fe4\n1.0\n-2.499910 -4.274890 -0.003180\n-2.451480 4.246927 0.000325\n-0.004713 -0.003334 -7.928788\nZr Ti Cr Fe\n2 2 4 4\ndirect\n0.332440 0.666164 0.071155 Zr\n0.666755 0.333379 0.934164 Zr\n0.667110 0.333538 0.556951 Ti\n0.331870 0.665902 0.442573 Ti\n0.998184 0.999205 0.500498 Cr\n0.999107 0.999635 0.998080 Cr\n0.172519 0.341950 0.740159 Cr\n0.172487 0.830457 0.740155 Cr\n0.657317 0.828636 0.742450 Fe\n0.831247 0.661985 0.257989 Fe\n0.831275 0.169295 0.257996 Fe\n0.339689 0.169855 0.257831 Fe\n",
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{
"id": "mp-1215221",
"created_at": "2022-09-04T14:40:18.065589Z",
"structure_string": "Zr2 Ti2 Cr8\n1.0\n2.500390 -4.330803 0.000000\n2.500390 4.330803 0.000000\n0.000000 0.000000 7.952032\nZr Ti Cr\n2 2 8\ndirect\n0.666667 0.333333 0.935115 Zr\n0.333333 0.666667 0.064885 Zr\n0.333333 0.666667 0.444017 Ti\n0.666667 0.333333 0.555983 Ti\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.830884 0.169116 0.259384 Cr\n0.830884 0.661767 0.259384 Cr\n0.338233 0.169116 0.259384 Cr\n0.169116 0.830884 0.740616 Cr\n0.169116 0.338233 0.740616 Cr\n0.661767 0.830884 0.740616 Cr\n",
"nsites": 12,
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"elements": [
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"formula_full": "Zr2 Ti2 Cr8",
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{
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},
{
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"structure_string": "Zr1 Ti1 Co4\n1.0\n0.000000 3.390916 3.390916\n3.390916 0.000000 3.390916\n3.390916 3.390916 0.000000\nZr Ti Co\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ti\n0.624392 0.624392 0.126823 Co\n0.624392 0.126823 0.624392 Co\n0.126823 0.624392 0.624392 Co\n0.624392 0.624392 0.624392 Co\n",
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}
]
}