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{
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{
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{
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"structure_string": "La2 Mn1 P2 O1\n1.0\n3.480744 0.000000 0.000000\n0.000000 3.480744 0.000000\n0.000000 0.000000 14.768722\nLa Mn P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.642832 La\n0.500000 0.500000 0.357168 La\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.159065 P\n0.500000 0.500000 0.840935 P\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-1213492",
"created_at": "2022-09-04T14:47:43.396406Z",
"structure_string": "In4 H48 S12 N12 O48\n1.0\n15.979369 0.000000 0.000000\n0.000000 9.239924 0.000000\n0.000000 2.980088 8.769028\nIn H S N O\n4 48 12 12 48\ndirect\n0.248801 0.714999 0.775295 In\n0.751199 0.285001 0.224705 In\n0.748801 0.285001 0.724705 In\n0.251199 0.714999 0.275295 In\n0.997743 0.904066 0.196821 H\n0.002257 0.095934 0.803179 H\n0.497743 0.095934 0.303179 H\n0.502257 0.904066 0.696821 H\n0.460693 0.434920 0.866893 H\n0.539307 0.565080 0.133107 H\n0.960693 0.565080 0.633107 H\n0.039307 0.434920 0.366893 H\n0.992732 0.915355 0.377141 H\n0.007268 0.084645 0.622859 H\n0.492732 0.084645 0.122859 H\n0.507268 0.915355 0.877141 H\n0.929877 0.709648 0.691747 H\n0.070123 0.290352 0.308253 H\n0.429877 0.290352 0.808253 H\n0.570123 0.709648 0.191747 H\n0.294968 0.235742 0.602804 H\n0.705032 0.764258 0.397196 H\n0.794968 0.764258 0.897196 H\n0.205032 0.235742 0.102804 H\n0.072425 0.202170 0.674414 H\n0.927575 0.797830 0.325586 H\n0.572425 0.797830 0.825586 H\n0.427575 0.202170 0.174414 H\n0.390766 0.243329 0.518375 H\n0.609234 0.756671 0.481625 H\n0.890766 0.756671 0.981625 H\n0.109234 0.243329 0.018375 H\n0.915510 0.990299 0.250516 H\n0.084490 0.009701 0.749484 H\n0.415510 0.009701 0.249484 H\n0.584490 0.990299 0.750516 H\n0.831958 0.915779 0.942757 H\n0.168042 0.084221 0.057243 H\n0.331958 0.084221 0.557243 H\n0.668042 0.915779 0.442757 H\n0.696621 0.755612 0.583477 H\n0.303379 0.244388 0.416523 H\n0.196621 0.244388 0.916523 H\n0.803379 0.755612 0.083477 H\n0.479025 0.446686 0.683680 H\n0.520975 0.553314 0.316320 H\n0.979025 0.553314 0.816320 H\n0.020975 0.446686 0.183680 H\n0.031948 0.681471 0.672598 H\n0.968052 0.318529 0.327402 H\n0.531948 0.318529 0.827402 H\n0.468052 0.681471 0.172598 H\n0.407979 0.754462 0.526551 S\n0.592021 0.245538 0.473449 S\n0.907979 0.245538 0.973449 S\n0.092021 0.754462 0.026551 S\n0.348036 0.946112 0.958814 S\n0.651964 0.053888 0.041186 S\n0.848036 0.053888 0.541186 S\n0.151964 0.946112 0.458814 S\n0.172458 0.458356 0.606130 S\n0.827542 0.541644 0.393870 S\n0.672458 0.541644 0.893870 S\n0.327542 0.458356 0.106130 S\n0.330276 0.202113 0.524708 N\n0.669724 0.797887 0.475292 N\n0.830276 0.797887 0.975292 N\n0.169724 0.202113 0.024708 N\n0.975292 0.626668 0.705567 N\n0.024708 0.373332 0.294433 N\n0.475292 0.373332 0.794433 N\n0.524708 0.626668 0.205567 N\n0.957855 0.902150 0.286832 N\n0.042145 0.097850 0.713168 N\n0.457855 0.097850 0.213168 N\n0.542145 0.902150 0.786832 N\n0.354913 0.654747 0.656090 O\n0.645087 0.345253 0.343910 O\n0.854913 0.345253 0.843910 O\n0.145087 0.654747 0.156090 O\n0.137381 0.779942 0.876442 O\n0.862619 0.220058 0.123558 O\n0.637381 0.220058 0.623558 O\n0.362619 0.779942 0.376442 O\n0.486813 0.671888 0.524268 O\n0.513187 0.328112 0.475732 O\n0.986813 0.328112 0.975732 O\n0.013187 0.671888 0.024268 O\n0.210210 0.315045 0.706283 O\n0.789790 0.684955 0.293717 O\n0.710210 0.684955 0.793717 O\n0.289790 0.315045 0.206283 O\n0.166248 0.574622 0.688664 O\n0.833752 0.425378 0.311336 O\n0.666248 0.425378 0.811336 O\n0.333752 0.574622 0.188664 O\n0.071779 0.883610 0.531746 O\n0.928221 0.116390 0.468254 O\n0.571779 0.116390 0.968254 O\n0.428221 0.883610 0.031746 O\n0.327905 0.871040 0.840695 O\n0.672095 0.128960 0.159305 O\n0.827905 0.128960 0.659305 O\n0.172095 0.871040 0.340695 O\n0.087223 0.432962 0.559174 O\n0.912777 0.567038 0.440826 O\n0.587223 0.567038 0.940826 O\n0.412777 0.432962 0.059174 O\n0.422387 0.905135 0.544046 O\n0.577613 0.094865 0.455954 O\n0.922387 0.094865 0.955954 O\n0.077613 0.905135 0.044046 O\n0.221287 0.912193 0.576783 O\n0.778713 0.087807 0.423217 O\n0.721287 0.087807 0.923217 O\n0.278713 0.912193 0.076783 O\n0.270554 0.515968 0.969702 O\n0.729446 0.484032 0.030298 O\n0.770554 0.484032 0.530298 O\n0.229446 0.515968 0.469702 O\n0.851626 0.887840 0.615378 O\n0.148374 0.112160 0.384622 O\n0.351626 0.112160 0.884622 O\n0.648374 0.887840 0.115378 O\n",
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"formula_full": "In4 H48 S12 N12 O48",
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{
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"created_at": "2022-09-04T14:47:44.668067Z",
"structure_string": "Li1 Pd7\n1.0\n0.000000 3.923540 3.923540\n3.923540 0.000000 3.923540\n3.923540 3.923540 0.000000\nLi Pd\n1 7\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "K4 Li4 C4 O12\n1.0\n7.174835 0.000000 0.000000\n0.000000 6.736274 0.000000\n0.000000 3.869330 6.738526\nK Li C O\n4 4 4 12\ndirect\n0.646366 0.167348 0.655429 K\n0.146366 0.832652 0.844571 K\n0.353634 0.832652 0.344571 K\n0.853634 0.167348 0.155429 K\n0.430385 0.403269 0.200584 Li\n0.569615 0.596731 0.799416 Li\n0.930385 0.596731 0.299416 Li\n0.069615 0.403269 0.700584 Li\n0.331844 0.296201 0.917840 C\n0.668156 0.703799 0.082160 C\n0.831844 0.703799 0.582160 C\n0.168156 0.296201 0.417840 C\n0.333398 0.481675 0.741206 O\n0.666602 0.518325 0.258794 O\n0.473537 0.259023 0.035002 O\n0.166602 0.481675 0.241206 O\n0.833398 0.518325 0.758794 O\n0.309578 0.160005 0.469087 O\n0.190422 0.160005 0.969087 O\n0.026463 0.259023 0.535002 O\n0.526463 0.740977 0.964998 O\n0.809578 0.839995 0.030913 O\n0.973537 0.740977 0.464998 O\n0.690422 0.839995 0.530913 O\n",
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{
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"structure_string": "Ca2 U2 Ti4 O14\n1.0\n-3.573752 3.651351 5.111806\n3.573752 -3.651351 5.111806\n3.573752 3.651351 -5.111806\nCa U Ti O\n2 2 4 14\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.134826 0.884826 0.250000 O\n0.865174 0.115174 0.750000 O\n0.417252 0.167252 0.250000 O\n0.821601 0.571601 0.250000 O\n0.428399 0.588087 0.260839 O\n0.827248 0.167560 0.239161 O\n0.428399 0.167560 0.840312 O\n0.827248 0.588087 0.659688 O\n0.582748 0.832748 0.750000 O\n0.178399 0.428399 0.750000 O\n0.571601 0.411913 0.739161 O\n0.172752 0.832440 0.760839 O\n0.571601 0.832440 0.159688 O\n0.172752 0.411913 0.340312 O\n",
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"elements": [
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],
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"formula_full": "Ca2 U2 Ti4 O14",
"formula_reduced": "CaUTi2O7",
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"energy_uncorrected": -196.05699769000003,
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"updated_at": "2021-11-28T01:38:19.758000Z",
"spacegroup": 74
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{
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"structure_string": "Eu4 B1 Pd12\n1.0\n4.285859 0.000000 0.000000\n0.000000 4.285859 0.000000\n0.000000 0.000000 16.639769\nEu B Pd\n4 1 12\ndirect\n0.000000 0.000000 0.869047 Eu\n0.000000 0.000000 0.130953 Eu\n0.000000 0.000000 0.375320 Eu\n0.000000 0.000000 0.624680 Eu\n0.500000 0.500000 0.000000 B\n0.000000 0.500000 0.000000 Pd\n0.000000 0.500000 0.249048 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.500000 0.750952 Pd\n0.500000 0.500000 0.872585 Pd\n0.500000 0.500000 0.127415 Pd\n0.500000 0.500000 0.374893 Pd\n0.500000 0.500000 0.625107 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.000000 0.249048 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.000000 0.750952 Pd\n",
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"elements": [
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"volume": 305.6490506578579,
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"formula_full": "Eu4 B1 Pd12",
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},
{
"id": "mp-1313604",
"created_at": "2022-09-04T14:47:42.925531Z",
"structure_string": "Co6 Te2 O16\n1.0\n-5.203695 -1.559888 2.563305\n-1.775092 -9.957528 -2.574112\n5.206054 -1.573164 2.559481\nCo Te O\n6 2 16\ndirect\n0.504466 0.752355 0.252232 Co\n0.003693 0.748139 0.752454 Co\n0.503115 0.999179 0.503298 Co\n0.499456 0.248175 0.748150 Co\n0.995473 0.252338 0.243265 Co\n0.497640 0.499154 0.997576 Co\n0.004096 0.999174 0.005958 Te\n0.994889 0.499129 0.496697 Te\n0.289670 0.143193 0.606919 O\n0.249661 0.643161 0.066900 O\n0.715378 0.356817 0.892375 O\n0.750991 0.856824 0.428166 O\n0.764902 0.623585 0.601406 O\n0.774730 0.123613 0.111267 O\n0.256350 0.885043 0.350702 O\n0.255860 0.383356 0.843888 O\n0.772390 0.883402 0.860556 O\n0.763995 0.385029 0.358302 O\n0.221537 0.618800 0.634165 O\n0.239205 0.113193 0.150481 O\n0.736578 0.613208 0.147851 O\n0.747245 0.118836 0.659930 O\n0.234210 0.877148 0.898634 O\n0.224471 0.377147 0.388829 O\n",
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"formula_full": "Co6 Te2 O16",
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"updated_at": "2021-11-28T01:38:21.921000Z",
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}
]
}