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{
"id": "mp-1216974",
"created_at": "2022-09-04T14:46:21.411301Z",
"structure_string": "Ti1 Nb1 Bi3 O9\n1.0\n-1.819116 1.819116 15.018409\n1.819116 -1.819116 15.018409\n1.819116 1.819116 -15.018409\nTi Nb Bi O\n1 1 3 9\ndirect\n0.940314 0.940314 0.000000 Ti\n0.103318 0.103318 0.000000 Nb\n0.202189 0.202189 0.000000 Bi\n0.795161 0.795161 0.000000 Bi\n0.515797 0.515797 0.000000 Bi\n0.071915 0.571915 0.500000 O\n0.431206 0.931206 0.500000 O\n0.931206 0.431206 0.500000 O\n0.571915 0.071915 0.500000 O\n0.641948 0.641948 0.000000 O\n0.310632 0.310632 0.000000 O\n0.004544 0.004544 0.000000 O\n0.239928 0.739928 0.500000 O\n0.739928 0.239928 0.500000 O\n",
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{
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"structure_string": "Li2 Cr2 P2 O8 F2\n1.0\n5.203305 0.000000 0.000000\n-0.755378 5.301555 0.000000\n-2.296364 -2.475878 6.453941\nLi Cr P O F\n2 2 2 8 2\ndirect\n0.271821 0.615492 0.189537 Li\n0.728179 0.384508 0.810463 Li\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.322246 0.642598 0.761284 P\n0.677754 0.357402 0.238716 P\n0.307275 0.340211 0.657353 O\n0.692725 0.659789 0.342647 O\n0.369156 0.245483 0.082676 O\n0.745742 0.212800 0.394160 O\n0.630844 0.754517 0.917324 O\n0.254258 0.787200 0.605840 O\n0.122752 0.666081 0.885961 O\n0.877248 0.333919 0.114039 O\n0.125958 0.932275 0.263169 F\n0.874042 0.067725 0.736831 F\n",
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"elements": [
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"formula_full": "Li2 Cr2 P2 O8 F2",
"formula_reduced": "LiCrPO4F",
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"spacegroup": 2
},
{
"id": "mp-862548",
"created_at": "2022-09-04T14:46:21.417583Z",
"structure_string": "Sc2 Al1 Zn1\n1.0\n0.000000 3.374696 3.374696\n3.374696 0.000000 3.374696\n3.374696 3.374696 0.000000\nSc Al Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Zn\n",
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"density": 3.9382876056631444,
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"formula_full": "Sc2 Al1 Zn1",
"formula_reduced": "Sc2AlZn",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-1228134",
"created_at": "2022-09-04T14:46:21.420425Z",
"structure_string": "Ba8 Sm2 Cu6 O18\n1.0\n0.000000 8.235004 0.000000\n0.000000 0.000000 8.235004\n8.235004 0.000000 0.000000\nBa Sm Cu O\n8 2 6 18\ndirect\n0.249354 0.249354 0.750646 Ba\n0.249354 0.750646 0.249354 Ba\n0.750646 0.249354 0.249354 Ba\n0.750646 0.750646 0.750646 Ba\n0.750646 0.750646 0.249354 Ba\n0.750646 0.249354 0.750646 Ba\n0.249354 0.750646 0.750646 Ba\n0.249354 0.249354 0.249354 Ba\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.223498 0.500000 0.500000 O\n0.776502 0.500000 0.500000 O\n0.500000 0.223498 0.500000 O\n0.500000 0.776502 0.500000 O\n0.500000 0.500000 0.223498 O\n0.500000 0.500000 0.776502 O\n0.276602 0.000000 0.000000 O\n0.723398 0.000000 0.000000 O\n0.000000 0.276602 0.000000 O\n0.000000 0.723398 0.000000 O\n0.000000 0.000000 0.276602 O\n0.000000 0.000000 0.723398 O\n0.256673 0.000000 0.500000 O\n0.743327 0.000000 0.500000 O\n0.500000 0.256673 0.000000 O\n0.500000 0.743327 0.000000 O\n0.000000 0.500000 0.256673 O\n0.000000 0.500000 0.743327 O\n",
"nsites": 34,
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"density": 6.150839948782939,
"density_atomic": 0.06088179854118289,
"volume": 558.4591916580953,
"volume_molar": 9.891529002590786,
"formula_full": "Ba8 Sm2 Cu6 O18",
"formula_reduced": "Ba4Sm(CuO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -218.49803584,
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"updated_at": "2021-11-28T01:37:27.439000Z",
"spacegroup": 200
},
{
"id": "mp-1225384",
"created_at": "2022-09-04T14:46:21.430966Z",
"structure_string": "Dy4 Cr1 Se7\n1.0\n1.990473 6.528943 0.000000\n-1.990473 6.528943 0.000000\n0.000000 3.220134 11.511149\nDy Cr Se\n4 1 7\ndirect\n0.693692 0.693692 0.207771 Dy\n0.306905 0.306905 0.801166 Dy\n0.998494 0.998494 0.007779 Dy\n0.113144 0.113144 0.562449 Dy\n0.884337 0.884337 0.425172 Cr\n0.747504 0.747504 0.633693 Se\n0.273131 0.273131 0.351793 Se\n0.335497 0.335497 0.051245 Se\n0.660060 0.660060 0.948561 Se\n0.030278 0.030278 0.231149 Se\n0.965210 0.965210 0.784883 Se\n0.491748 0.491748 0.494339 Se\n",
"nsites": 12,
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"elements": [
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"Cr",
"Se"
],
"chemical_system": "Cr-Dy-Se",
"density": 6.963807045046101,
"density_atomic": 0.04010822170711589,
"volume": 299.19052725967634,
"volume_molar": 15.014728910136569,
"formula_full": "Dy4 Cr1 Se7",
"formula_reduced": "Dy4CrSe7",
"formula_anonymous": "AB4C7",
"energy": -74.77402359,
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"updated_at": "2021-11-28T01:37:32.176000Z",
"spacegroup": 8
},
{
"id": "mp-1225092",
"created_at": "2022-09-04T14:46:21.436289Z",
"structure_string": "Er1 Al6 Fe6\n1.0\n-2.492185 4.238331 4.309395\n2.492185 -4.238331 4.309395\n2.492185 4.238331 -4.309395\nEr Al Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.345738 0.345738 0.000000 Al\n0.654262 0.654262 0.000000 Al\n0.663940 0.000000 0.663940 Al\n0.336060 0.000000 0.336060 Al\n0.807902 0.307902 0.500000 Al\n0.192098 0.692098 0.500000 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.239675 0.500000 0.739675 Fe\n0.760325 0.500000 0.260325 Fe\n",
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],
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"density": 6.057709549683816,
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"volume": 182.07547147540876,
"volume_molar": 8.43449321667905,
"formula_full": "Er1 Al6 Fe6",
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"formula_anonymous": "AB6C6",
"energy": -82.95975542,
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"spacegroup": 71
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{
"id": "mp-973924",
"created_at": "2022-09-04T14:46:21.438748Z",
"structure_string": "Li1 Mg16 Al12\n1.0\n7.398396 5.260844 0.000000\n-7.398396 5.260844 0.000000\n0.000000 5.234723 7.463306\nLi Mg Al\n1 16 12\ndirect\n0.684040 0.684040 0.709103 Li\n0.396898 0.396898 0.288207 Mg\n0.991138 0.991138 0.656659 Mg\n0.000740 0.000740 0.998672 Mg\n0.656850 0.656850 0.342919 Mg\n0.600729 0.320599 0.997193 Mg\n0.714472 0.401124 0.601943 Mg\n0.315772 0.000746 0.397791 Mg\n0.344955 0.000184 0.000932 Mg\n0.999038 0.603023 0.685403 Mg\n0.684014 0.286070 0.316445 Mg\n0.286070 0.684014 0.316445 Mg\n0.603023 0.999038 0.685403 Mg\n0.000184 0.344955 0.000932 Mg\n0.000746 0.315772 0.397791 Mg\n0.401124 0.714472 0.601943 Mg\n0.320599 0.600729 0.997193 Mg\n0.184983 0.184983 0.180003 Al\n0.368774 0.368774 0.817716 Al\n0.814560 0.632912 0.001280 Al\n0.998224 0.813441 0.368656 Al\n0.365639 0.180112 0.634622 Al\n0.185895 0.818765 0.815174 Al\n0.001827 0.634458 0.183922 Al\n0.634458 0.001827 0.183922 Al\n0.818765 0.185895 0.815174 Al\n0.180112 0.365639 0.634622 Al\n0.813441 0.998224 0.368656 Al\n0.632912 0.814560 0.001280 Al\n",
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"formula_full": "Li1 Mg16 Al12",
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{
"id": "mp-772106",
"created_at": "2022-09-04T14:46:21.441297Z",
"structure_string": "Li6 Fe2 Si2 O10\n1.0\n5.025643 0.000000 0.000000\n-1.659131 5.557343 0.000000\n-0.891752 -1.972664 6.144774\nLi Fe Si O\n6 2 2 10\ndirect\n0.702382 0.400174 0.397715 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.297618 0.599826 0.602285 Li\n0.109126 0.201344 0.186203 Li\n0.890874 0.798656 0.813797 Li\n0.696421 0.889972 0.390456 Fe\n0.303579 0.110028 0.609544 Fe\n0.096500 0.691905 0.191692 Si\n0.903500 0.308095 0.808308 Si\n0.835958 0.836807 0.120241 O\n0.835516 0.373707 0.081852 O\n0.625320 0.988813 0.711988 O\n0.630123 0.427108 0.705194 O\n0.374680 0.011187 0.288012 O\n0.369877 0.572892 0.294806 O\n0.164042 0.163193 0.879759 O\n0.164484 0.626293 0.918148 O\n0.989952 0.252880 0.537740 O\n0.010048 0.747120 0.462260 O\n",
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"formula_full": "Li6 Fe2 Si2 O10",
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"spacegroup": 2
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{
"id": "mp-1216129",
"created_at": "2022-09-04T14:46:21.460744Z",
"structure_string": "Y4 Mn6 Sb6 O28\n1.0\n-0.091944 -5.106001 -5.049697\n10.403612 -5.200500 5.328099\n-5.108831 -0.092162 5.049967\nY Mn Sb O\n4 6 6 28\ndirect\n0.499891 0.000028 0.500172 Y\n0.000006 0.499995 0.499916 Y\n0.999942 0.000002 0.000070 Y\n0.500046 0.499961 0.999907 Y\n0.500173 0.000217 0.000737 Mn\n0.000144 0.499747 0.999514 Mn\n0.749939 0.250034 0.999905 Mn\n0.750010 0.750057 0.499938 Mn\n0.250040 0.250032 0.499940 Mn\n0.250243 0.750044 0.000353 Mn\n0.000012 0.999956 0.500033 Sb\n0.499972 0.500053 0.499970 Sb\n0.249999 0.249981 0.999963 Sb\n0.749980 0.749982 0.999937 Sb\n0.750010 0.249993 0.499971 Sb\n0.249964 0.749999 0.499995 Sb\n0.317866 0.935661 0.117170 O\n0.817821 0.435639 0.117145 O\n0.682181 0.064358 0.882853 O\n0.182147 0.564339 0.882852 O\n0.165047 0.073709 0.407840 O\n0.665111 0.573682 0.407762 O\n0.834894 0.926355 0.592267 O\n0.334956 0.426303 0.592164 O\n0.454896 0.783328 0.828265 O\n0.954811 0.283684 0.828696 O\n0.545165 0.216259 0.171238 O\n0.045085 0.716668 0.171712 O\n0.365050 0.293879 0.826791 O\n0.865145 0.793891 0.826801 O\n0.968063 0.294140 0.429658 O\n0.467557 0.794012 0.429204 O\n0.634846 0.706126 0.173114 O\n0.134953 0.206119 0.173180 O\n0.032381 0.705982 0.570748 O\n0.531945 0.205864 0.570323 O\n0.756878 0.087118 0.418891 O\n0.256800 0.587101 0.418770 O\n0.168841 0.087073 0.829990 O\n0.668895 0.587047 0.829979 O\n0.243077 0.912873 0.581218 O\n0.743055 0.412853 0.581075 O\n0.831031 0.912936 0.169986 O\n0.331135 0.412917 0.169990 O\n",
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"formula_full": "Y4 Mn6 Sb6 O28",
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{
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"structure_string": "Li7 Mn8 B8 O24\n1.0\n-5.274637 0.000000 0.000000\n-0.058486 -9.076694 0.000000\n2.412882 4.292214 10.448283\nLi Mn B O\n7 8 8 24\ndirect\n0.973689 0.962118 0.086349 Li\n0.715361 0.749815 0.329763 Li\n0.469756 0.462810 0.092483 Li\n0.521344 0.490474 0.827328 Li\n0.224640 0.260029 0.341411 Li\n0.200916 0.222008 0.586839 Li\n0.025981 0.990424 0.834980 Li\n0.975834 0.642995 0.114740 Mn\n0.744973 0.439862 0.377319 Mn\n0.727289 0.038366 0.616031 Mn\n0.477463 0.146407 0.122789 Mn\n0.537837 0.852185 0.865697 Mn\n0.250543 0.935674 0.368199 Mn\n0.212123 0.584217 0.619662 Mn\n0.027146 0.336424 0.867706 Mn\n0.975229 0.315098 0.128926 B\n0.758310 0.106264 0.377568 B\n0.736222 0.384893 0.625215 B\n0.474839 0.813572 0.122979 B\n0.531537 0.187483 0.878627 B\n0.249789 0.610787 0.372828 B\n0.242717 0.895849 0.627065 B\n0.030925 0.685575 0.869062 B\n0.735342 0.348232 0.162869 O\n0.857660 0.481208 0.579076 O\n0.886335 0.273960 0.660109 O\n0.593168 0.913725 0.079391 O\n0.594278 0.682178 0.133108 O\n0.938362 0.833481 0.895023 O\n0.915429 0.572660 0.900713 O\n0.659434 0.982344 0.404169 O\n0.588153 0.205199 0.337484 O\n0.761752 0.144398 0.838761 O\n0.499192 0.607512 0.359698 O\n0.480570 0.400436 0.635349 O\n0.233760 0.845838 0.156959 O\n0.414908 0.786367 0.654241 O\n0.327625 0.003754 0.580595 O\n0.090584 0.411616 0.081176 O\n0.099941 0.188918 0.147890 O\n0.433784 0.332766 0.889599 O\n0.396366 0.080546 0.910639 O\n0.154787 0.508376 0.425582 O\n0.078186 0.708256 0.332637 O\n0.253318 0.650356 0.814280 O\n0.024246 0.130442 0.393021 O\n0.001438 0.893339 0.650040 O\n",
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"formula_full": "Li7 Mn8 B8 O24",
"formula_reduced": "Li7Mn8(BO3)8",
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},
{
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],
"chemical_system": "Ag-Ba-Ca-O",
"density": 5.276493055089633,
"density_atomic": 0.06037145813600245,
"volume": 231.89766211147906,
"volume_molar": 9.975145451073184,
"formula_full": "Ba1 Ca1 Ag4 O8",
"formula_reduced": "BaCa(AgO2)4",
"formula_anonymous": "ABC4D8",
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"updated_at": "2021-11-28T01:37:34.556000Z",
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},
{
"id": "mp-1111108",
"created_at": "2022-09-04T14:46:21.476388Z",
"structure_string": "K2 Na1 As1 F6\n1.0\n0.000000 4.336124 4.336124\n4.336124 0.000000 4.336124\n4.336124 4.336124 0.000000\nK Na As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 As\n0.238387 0.238387 0.761613 F\n0.238387 0.761613 0.761613 F\n0.761613 0.761613 0.238387 F\n0.238387 0.761613 0.238387 F\n0.761613 0.238387 0.761613 F\n0.761613 0.238387 0.238387 F\n",
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"formula_full": "K2 Na1 As1 F6",
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"updated_at": "2021-11-28T01:37:28.842000Z",
"spacegroup": 225
}
]
}