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{
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{
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{
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"formula_full": "Tm6 Ru4",
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{
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"structure_string": "Ca1 Fe6 O4 F8\n1.0\n-4.933550 4.932648 3.397623\n-0.078882 4.826109 -3.356317\n-4.835426 0.073037 -3.364924\nCa Fe O F\n1 6 4 8\ndirect\n0.505863 0.237317 0.772584 Ca\n0.852748 0.633023 0.651528 Fe\n0.705773 0.318813 0.238052 Fe\n0.272889 0.793728 0.691672 Fe\n0.149451 0.350030 0.363139 Fe\n0.499915 0.797631 0.194270 Fe\n0.995136 0.994766 0.019447 Fe\n0.325155 0.028053 0.376900 O\n0.668474 0.614099 0.961558 O\n0.003563 0.294959 0.702208 O\n0.006654 0.691256 0.313559 O\n0.697643 0.011771 0.533325 F\n0.296914 0.480598 0.973135 F\n0.316056 0.963158 0.923258 F\n0.982137 0.247480 0.216911 F\n0.660626 0.540868 0.494046 F\n0.003118 0.782628 0.769730 F\n0.371664 0.461350 0.425922 F\n0.686223 0.081387 0.055841 F\n",
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{
"id": "mp-1275931",
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"structure_string": "Ca2 La2 Mn4 O12\n1.0\n-5.534724 -0.168739 -0.023263\n-0.032011 -0.026203 -7.595004\n-0.172211 -5.594484 -0.017850\nCa La Mn O\n2 2 4 12\ndirect\n0.010138 0.498563 0.795325 Ca\n0.517459 0.000028 0.203191 Ca\n0.033120 0.000239 0.715426 La\n0.525066 0.500354 0.285929 La\n0.524135 0.749849 0.750177 Mn\n0.022733 0.249121 0.249192 Mn\n0.523712 0.251193 0.751037 Mn\n0.021097 0.750279 0.249623 Mn\n0.095646 0.498549 0.225360 O\n0.597431 0.998951 0.770369 O\n0.941292 0.000630 0.271427 O\n0.438918 0.501950 0.734555 O\n0.233066 0.211052 0.963112 O\n0.240614 0.791855 0.965064 O\n0.755252 0.285875 0.052072 O\n0.720883 0.710886 0.016627 O\n0.812762 0.705760 0.542254 O\n0.815331 0.293439 0.537729 O\n0.334053 0.792799 0.478928 O\n0.293095 0.208629 0.442602 O\n",
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{
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"structure_string": "Al4 Sb4 O12\n1.0\n5.503217 0.000635 0.001219\n-0.007681 5.118097 -0.004217\n0.014094 0.001430 11.530302\nAl Sb O\n4 4 12\ndirect\n0.902025 0.002493 0.737642 Al\n0.428248 0.498695 0.262747 Al\n0.571792 0.501664 0.761515 Al\n0.098194 0.997435 0.238967 Al\n0.056981 0.510017 0.565514 Sb\n0.581315 0.991666 0.435180 Sb\n0.418006 0.009055 0.933750 Sb\n0.944569 0.489567 0.066933 Sb\n0.473563 0.348801 0.398825 O\n0.943990 0.152755 0.600581 O\n0.057641 0.846782 0.101841 O\n0.526016 0.651798 0.897648 O\n0.338105 0.522941 0.662856 O\n0.863571 0.974692 0.337231 O\n0.135071 0.024376 0.836533 O\n0.661627 0.476939 0.163531 O\n0.166114 0.333698 0.201635 O\n0.640304 0.166155 0.797751 O\n0.359181 0.834045 0.299319 O\n0.833688 0.666429 0.700003 O\n",
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{
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"structure_string": "K1 Fe1 Cu1 Se2\n1.0\n-1.987173 1.987173 6.683248\n1.987173 -1.987173 6.683248\n1.987173 1.987173 -6.683248\nK Fe Cu Se\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Cu\n0.647192 0.647192 0.000000 Se\n0.352808 0.352808 0.000000 Se\n",
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{
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"structure_string": "Y1 Cu2 Bi2 Se2 O4\n1.0\n-1.951633 1.951633 12.487484\n1.951633 -1.951633 12.487484\n1.951633 1.951633 -12.487484\nY Cu Bi Se O\n1 2 2 2 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.399063 0.399063 0.000000 Bi\n0.600937 0.600937 0.000000 Bi\n0.810540 0.810540 0.000000 Se\n0.189460 0.189460 0.000000 Se\n0.055751 0.555751 0.500000 O\n0.444249 0.944249 0.500000 O\n0.555751 0.055751 0.500000 O\n0.944249 0.444249 0.500000 O\n",
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{
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{
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{
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"structure_string": "Nb4 Se8\n1.0\n1.746587 -3.025177 0.000000\n1.746587 3.025177 0.000000\n0.000000 0.000000 28.215334\nNb Se\n4 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.250291 Nb\n0.333333 0.666667 0.500000 Nb\n0.000000 0.000000 0.749709 Nb\n0.333333 0.666667 0.940305 Se\n0.666667 0.333333 0.689899 Se\n0.666667 0.333333 0.310101 Se\n0.333333 0.666667 0.059695 Se\n0.666667 0.333333 0.809406 Se\n0.666667 0.333333 0.190594 Se\n0.000000 0.000000 0.440254 Se\n0.000000 0.000000 0.559746 Se\n",
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],
"chemical_system": "Nb-Se",
"density": 5.587610112255524,
"density_atomic": 0.040246214875362,
"volume": 298.1646854781909,
"volume_molar": 14.963247546756614,
"formula_full": "Nb4 Se8",
"formula_reduced": "NbSe2",
"formula_anonymous": "AB2",
"energy": -82.24456377,
"energy_per_atom": -6.8537136475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.46856377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.913000Z",
"spacegroup": 187
},
{
"id": "mp-1222766",
"created_at": "2022-09-04T14:41:01.977371Z",
"structure_string": "Mn16 Ge24 Pd32\n1.0\n0.000000 -3.175744 0.000000\n-6.962670 0.000000 0.002217\n0.015888 0.000000 -49.886215\nMn Ge Pd\n16 24 32\ndirect\n0.250000 0.487781 0.263250 Mn\n0.250000 0.486975 0.596473 Mn\n0.250000 0.486972 0.929822 Mn\n0.250000 0.987738 0.236764 Mn\n0.250000 0.988240 0.569931 Mn\n0.250000 0.988265 0.903277 Mn\n0.750000 0.512627 0.070064 Mn\n0.750000 0.512814 0.403411 Mn\n0.750000 0.512647 0.736723 Mn\n0.750000 0.012834 0.096644 Mn\n0.750000 0.012809 0.429924 Mn\n0.750000 0.012841 0.763315 Mn\n0.250000 0.395505 0.188171 Mn\n0.250000 0.395406 0.521513 Mn\n0.250000 0.395265 0.854844 Mn\n0.250000 0.895680 0.311817 Mn\n0.750000 0.300172 0.227876 Ge\n0.750000 0.299955 0.561239 Ge\n0.750000 0.299980 0.894578 Ge\n0.750000 0.800126 0.272134 Ge\n0.750000 0.799558 0.605402 Ge\n0.750000 0.799560 0.938736 Ge\n0.250000 0.700635 0.105377 Ge\n0.250000 0.700585 0.438716 Ge\n0.250000 0.700607 0.772042 Ge\n0.250000 0.200653 0.061277 Ge\n0.250000 0.200584 0.394611 Ge\n0.250000 0.200626 0.727939 Ge\n0.250000 0.251834 0.316199 Ge\n0.250000 0.254630 0.649578 Ge\n0.250000 0.254622 0.982914 Ge\n0.250000 0.751943 0.183816 Ge\n0.250000 0.751999 0.517123 Ge\n0.250000 0.752096 0.850462 Ge\n0.750000 0.745419 0.017077 Ge\n0.750000 0.746090 0.350563 Ge\n0.750000 0.745417 0.683743 Ge\n0.750000 0.246002 0.149454 Ge\n0.750000 0.246069 0.482739 Ge\n0.750000 0.245987 0.816083 Ge\n0.750000 0.039472 0.191595 Pd\n0.750000 0.039487 0.524919 Pd\n0.750000 0.039474 0.858258 Pd\n0.750000 0.539429 0.308400 Pd\n0.750000 0.537102 0.641823 Pd\n0.750000 0.537125 0.975159 Pd\n0.250000 0.964068 0.141882 Pd\n0.250000 0.964068 0.475226 Pd\n0.250000 0.964149 0.808547 Pd\n0.250000 0.462907 0.024826 Pd\n0.250000 0.464041 0.358112 Pd\n0.250000 0.462916 0.691495 Pd\n0.750000 0.168009 0.276325 Pd\n0.750000 0.169618 0.609746 Pd\n0.750000 0.169608 0.943077 Pd\n0.750000 0.667935 0.223655 Pd\n0.750000 0.667684 0.556946 Pd\n0.750000 0.667650 0.890272 Pd\n0.250000 0.830624 0.056862 Pd\n0.250000 0.830149 0.390214 Pd\n0.250000 0.830598 0.723535 Pd\n0.250000 0.330082 0.109817 Pd\n0.250000 0.330168 0.443118 Pd\n0.250000 0.330041 0.776474 Pd\n0.250000 0.896639 0.645257 Pd\n0.250000 0.896634 0.978593 Pd\n0.750000 0.603424 0.145382 Pd\n0.750000 0.603524 0.478754 Pd\n0.750000 0.603472 0.812054 Pd\n0.750000 0.103433 0.021394 Pd\n0.750000 0.103505 0.354598 Pd\n0.750000 0.103418 0.688061 Pd\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Mn",
"Ge",
"Pd"
],
"chemical_system": "Ge-Mn-Pd",
"density": 9.074166662767567,
"density_atomic": 0.0652725663100911,
"volume": 1103.0667870165976,
"volume_molar": 9.226143693187348,
"formula_full": "Mn16 Ge24 Pd32",
"formula_reduced": "Mn2Ge3Pd4",
"formula_anonymous": "A2B3C4",
"energy": -450.10790753,
"energy_per_atom": -6.251498715694444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.10790753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.4396119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.520000Z",
"spacegroup": 6
}
]
}