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{
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{
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{
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"formula_full": "Tm6 Ru4",
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},
{
"id": "mp-1233171",
"created_at": "2022-09-04T14:41:04.136916Z",
"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",
"created_at": "2022-09-04T14:41:04.138313Z",
"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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{
"id": "mp-1223485",
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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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"structure_string": "Ba4 Na4 Ce4 Sb4 O24\n1.0\n8.447401 0.000000 0.000000\n0.000000 8.469926 0.000000\n0.000000 0.000000 8.456200\nBa Na Ce Sb O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Na\n0.500000 -0.000000 0.500000 Na\n0.500000 -0.000000 -0.000000 Na\n-0.000000 0.500000 -0.000000 Na\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.012499 0.229799 0.264465 O\n0.987501 0.770201 0.264465 O\n0.987501 0.229799 0.735535 O\n0.012499 0.770201 0.735535 O\n0.260491 0.012598 0.230914 O\n0.260491 0.987402 0.769086 O\n0.739509 0.987402 0.230914 O\n0.739509 0.012598 0.769086 O\n0.232228 0.268547 0.013275 O\n0.767772 0.268547 0.986725 O\n0.232228 0.731453 0.986725 O\n0.767772 0.731453 0.013275 O\n0.487501 0.270201 0.235535 O\n0.512499 0.729799 0.235535 O\n0.512499 0.270201 0.764465 O\n0.487501 0.729799 0.764465 O\n0.239509 0.487402 0.269086 O\n0.239509 0.512598 0.730914 O\n0.760491 0.512598 0.269086 O\n0.760491 0.487402 0.730914 O\n0.267772 0.231453 0.486725 O\n0.732228 0.231453 0.513275 O\n0.267772 0.768547 0.513275 O\n0.732228 0.768547 0.486725 O\n",
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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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"density_atomic": 0.040246214875362,
"volume": 298.1646854781909,
"volume_molar": 14.963247546756614,
"formula_full": "Nb4 Se8",
"formula_reduced": "NbSe2",
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"updated_at": "2021-11-28T01:35:23.913000Z",
"spacegroup": 187
},
{
"id": "mp-555617",
"created_at": "2022-09-04T14:41:04.123988Z",
"structure_string": "Ce10 Si8 O3\n1.0\n10.605942 0.000000 0.000000\n-5.302971 9.185016 0.000000\n0.000000 0.000000 4.505473\nCe Si O\n10 8 3\ndirect\n0.212333 0.787667 0.000000 Ce\n0.212333 0.424666 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.787667 0.575334 0.000000 Ce\n0.424666 0.212333 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.575334 0.787667 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.787667 0.212333 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.666667 0.333333 0.500000 Si\n0.000000 0.777712 0.500000 Si\n0.333333 0.666667 0.500000 Si\n0.222288 0.222288 0.500000 Si\n0.777712 0.777712 0.500000 Si\n0.777712 0.000000 0.500000 Si\n0.222288 0.000000 0.500000 Si\n0.000000 0.222288 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Ce",
"Si",
"O"
],
"chemical_system": "Ce-O-Si",
"density": 6.332774939779886,
"density_atomic": 0.04784645196187668,
"volume": 438.90401772596385,
"volume_molar": 12.586389404168045,
"formula_full": "Ce10 Si8 O3",
"formula_reduced": "Ce10Si8O3",
"formula_anonymous": "A3B8C10",
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:13.474000Z",
"spacegroup": 191
}
]
}