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{
"id": "mp-1239138",
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"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n3.416805 0.000000 0.000000\n0.000000 11.074628 0.000000\n0.000000 0.000000 12.561285\nTa Cr Cu S\n2 6 4 16\ndirect\n0.000000 0.837159 0.578190 Ta\n0.500000 0.162841 0.078190 Ta\n0.500000 0.686368 0.884555 Cr\n0.000000 0.804046 0.118567 Cr\n0.000000 0.313632 0.384555 Cr\n0.500000 0.195954 0.618567 Cr\n0.500000 0.665937 0.411496 Cr\n0.000000 0.334063 0.911496 Cr\n0.500000 0.460127 0.674542 Cu\n0.000000 0.044335 0.346704 Cu\n0.000000 0.539873 0.174542 Cu\n0.500000 0.955665 0.846704 Cu\n0.000000 0.699891 0.288543 S\n0.500000 0.803519 0.715017 S\n0.500000 0.300109 0.788543 S\n0.000000 0.196481 0.215017 S\n0.500000 0.656061 0.070255 S\n0.000000 0.836372 0.933218 S\n0.000000 0.343939 0.570255 S\n0.500000 0.163628 0.433218 S\n0.000000 0.624689 0.544090 S\n0.500000 0.880680 0.440594 S\n0.500000 0.375311 0.044090 S\n0.000000 0.119320 0.940594 S\n0.000000 0.547349 0.836926 S\n0.500000 0.947010 0.157302 S\n0.500000 0.452651 0.336926 S\n0.000000 0.052990 0.657302 S\n",
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{
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"structure_string": "Mg10 Si12\n1.0\n2.078929 14.609325 0.000000\n-2.078929 14.609325 0.000000\n0.000000 1.189593 6.739178\nMg Si\n10 12\ndirect\n0.833646 0.833646 0.127708 Mg\n0.665701 0.665701 0.429257 Mg\n0.240137 0.240137 0.217658 Mg\n0.091433 0.091433 0.674803 Mg\n0.503439 0.503439 0.746943 Mg\n0.327303 0.327303 0.486957 Mg\n0.207279 0.207279 0.701893 Mg\n0.130424 0.130424 0.140635 Mg\n0.455886 0.455886 0.283616 Mg\n0.400526 0.400526 0.801288 Mg\n0.952750 0.952750 0.609146 Si\n0.932387 0.932387 0.035894 Si\n0.638544 0.638544 0.826636 Si\n0.697822 0.697822 0.023158 Si\n0.771937 0.771937 0.800589 Si\n0.018397 0.018397 0.034101 Si\n0.572150 0.572150 0.393242 Si\n0.759235 0.759235 0.461936 Si\n0.895220 0.895220 0.396577 Si\n0.025366 0.025366 0.382390 Si\n0.564579 0.564579 0.037604 Si\n0.309284 0.309284 0.891600 Si\n",
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{
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{
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{
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{
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{
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{
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{
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"structure_string": "Zr2 Pd3 Rh3\n1.0\n4.012420 0.000000 0.000000\n0.000000 4.046011 0.000000\n0.000000 0.000000 7.926225\nZr Pd Rh\n2 3 3\ndirect\n0.000000 0.000000 0.246587 Zr\n0.000000 0.000000 0.753413 Zr\n0.500000 0.500000 0.249409 Pd\n0.500000 0.500000 0.750591 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n",
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"id": "mp-758152",
"created_at": "2022-09-04T14:39:33.656113Z",
"structure_string": "Li8 Ti6 Mn6 Te4 O32\n1.0\n-3.009533 5.211643 -0.000045\n0.009995 0.005687 10.315769\n9.147567 5.280327 0.005195\nLi Ti Mn Te O\n8 6 6 4 32\ndirect\n0.499949 0.901720 0.170707 Li\n0.999949 0.901720 0.670714 Li\n0.000010 0.990148 0.008285 Li\n0.500012 0.990154 0.508275 Li\n0.999949 0.491810 0.000365 Li\n0.499952 0.491797 0.500361 Li\n0.000032 0.400152 0.331013 Li\n0.500032 0.400178 0.831023 Li\n0.999870 0.721615 0.176517 Ti\n0.499867 0.721610 0.676505 Ti\n0.748736 0.221951 0.088086 Ti\n0.248744 0.221946 0.588078 Ti\n0.251435 0.221788 0.088069 Ti\n0.751429 0.221780 0.588060 Ti\n0.000031 0.212439 0.831580 Mn\n0.250041 0.711462 0.417348 Mn\n0.750092 0.711439 0.417388 Mn\n0.500013 0.212444 0.331574 Mn\n0.749972 0.711537 0.917324 Mn\n0.250138 0.711493 0.917366 Mn\n0.499849 0.493706 0.166098 Te\n0.999839 0.493673 0.666114 Te\n0.000015 0.993868 0.359534 Te\n0.500017 0.993878 0.859543 Te\n0.500023 0.317982 0.004423 O\n0.000022 0.317985 0.504431 O\n0.499953 0.114860 0.156409 O\n0.999953 0.114868 0.656410 O\n0.999962 0.311391 0.001281 O\n0.499961 0.311390 0.501281 O\n0.500122 0.804014 0.497581 O\n0.000119 0.804022 0.997562 O\n0.000096 0.119542 0.149777 O\n0.500095 0.119548 0.649774 O\n0.499946 0.578556 0.331253 O\n0.999945 0.578565 0.831257 O\n0.999965 0.615335 0.337174 O\n0.499965 0.615343 0.837134 O\n0.000026 0.857733 0.488401 O\n0.500024 0.857725 0.988400 O\n0.768983 0.607609 0.076162 O\n0.269003 0.607596 0.576197 O\n0.231157 0.607466 0.076265 O\n0.731145 0.607456 0.576295 O\n0.736417 0.343661 0.225845 O\n0.236419 0.343674 0.725845 O\n0.263742 0.343841 0.225792 O\n0.763743 0.343856 0.725792 O\n0.231262 0.816090 0.255169 O\n0.731278 0.816106 0.755143 O\n0.768660 0.816049 0.255165 O\n0.268645 0.816060 0.755144 O\n0.251610 0.090750 0.432166 O\n0.751616 0.090743 0.932173 O\n0.748387 0.090782 0.432184 O\n0.248384 0.090775 0.932193 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te-Ti",
"density": 4.29171963566846,
"density_atomic": 0.08540187997279408,
"volume": 655.7232700010767,
"volume_molar": 7.05153184206066,
"formula_full": "Li8 Ti6 Mn6 Te4 O32",
"formula_reduced": "Li4Ti3Mn3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -425.94398106,
"energy_per_atom": -7.606142518928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.95198106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.430000Z",
"spacegroup": 8
},
{
"id": "mp-1026795",
"created_at": "2022-09-04T14:39:38.413326Z",
"structure_string": "Li1 Mg14 W1\n1.0\n6.299300 -0.000000 -0.000000\n-3.149650 5.455353 -0.000000\n0.000000 -0.000000 9.953237\nLi Mg W\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Li\n0.169613 0.834806 0.125000 Mg\n0.167691 0.833845 0.625000 Mg\n0.665194 0.330387 0.125000 Mg\n0.666155 0.332309 0.625000 Mg\n0.665194 0.834806 0.125000 Mg\n0.666155 0.833845 0.625000 Mg\n0.326404 0.173596 0.382434 Mg\n0.326404 0.173596 0.867566 Mg\n0.326404 0.652809 0.382434 Mg\n0.326404 0.652809 0.867566 Mg\n0.847191 0.173596 0.382434 Mg\n0.847191 0.173596 0.867566 Mg\n0.833333 0.666667 0.374985 Mg\n0.833333 0.666667 0.875015 Mg\n0.166667 0.333333 0.625000 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"W"
],
"chemical_system": "Li-Mg-W",
"density": 2.5781360611587596,
"density_atomic": 0.04677787486051755,
"volume": 342.0420454693349,
"volume_molar": 12.873908397841593,
"formula_full": "Li1 Mg14 W1",
"formula_reduced": "LiMg14W",
"formula_anonymous": "ABC14",
"energy": -34.97889973,
"energy_per_atom": -2.186181233125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.97889973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.206000Z",
"spacegroup": 187
}
]
}