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{
"id": "mp-1034741",
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"structure_string": "Ba1 Mg14 Si1 O16\n1.0\n8.900210 0.000000 0.000000\n0.000000 8.644180 0.000000\n0.000000 -0.000000 4.561400\nBa Mg Si O\n1 14 1 16\ndirect\n-0.000000 0.500000 -0.000000 Ba\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.236886 0.500000 Mg\n-0.000000 0.763114 0.500000 Mg\n0.500000 0.247670 0.500000 Mg\n0.500000 0.752330 0.500000 Mg\n0.255187 -0.000000 0.500000 Mg\n0.265997 0.500000 0.500000 Mg\n0.744813 -0.000000 0.500000 Mg\n0.734003 0.500000 0.500000 Mg\n0.265378 0.242363 0.000000 Mg\n0.265378 0.757637 -0.000000 Mg\n0.734622 0.242363 0.000000 Mg\n0.734622 0.757637 -0.000000 Mg\n-0.000000 -0.000000 -0.000000 Si\n0.269703 -0.000000 -0.000000 O\n0.280254 0.500000 -0.000000 O\n0.730297 -0.000000 0.000000 O\n0.719746 0.500000 0.000000 O\n0.250200 0.249730 0.500000 O\n0.250200 0.750270 0.500000 O\n0.749800 0.249730 0.500000 O\n0.749800 0.750270 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.215237 0.000000 O\n-0.000000 0.784763 -0.000000 O\n0.500000 0.246665 0.000000 O\n0.500000 0.753335 -0.000000 O\n",
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{
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"structure_string": "Sr1 Ca1 Zr4 O12\n1.0\n0.000000 -4.194742 -4.010903\n0.000000 -4.194742 4.010903\n-8.374294 0.000000 0.000000\nSr Ca Zr O\n1 1 4 12\ndirect\n0.944847 0.055153 0.000000 Sr\n0.541973 0.458027 0.500000 Ca\n0.480332 0.980449 0.260796 Zr\n0.480332 0.980449 0.739204 Zr\n0.019551 0.519668 0.739204 Zr\n0.019551 0.519668 0.260796 Zr\n0.203588 0.205130 0.218290 O\n0.794870 0.796412 0.218290 O\n0.794870 0.796412 0.781710 O\n0.203588 0.205130 0.781710 O\n0.316424 0.683576 0.309988 O\n0.718943 0.281057 0.241589 O\n0.718943 0.281057 0.758411 O\n0.316424 0.683576 0.690012 O\n0.471583 0.979464 0.000000 O\n0.506893 0.065448 0.500000 O\n0.020536 0.528417 0.000000 O\n0.934552 0.493107 0.500000 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Ca-O-Sr-Zr",
"density": 4.034149656767324,
"density_atomic": 0.06387735018997932,
"volume": 281.7900233254154,
"volume_molar": 9.42766214016297,
"formula_full": "Sr1 Ca1 Zr4 O12",
"formula_reduced": "SrCaZr4O12",
"formula_anonymous": "ABC4D12",
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"spacegroup": 38
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{
"id": "mp-777852",
"created_at": "2022-09-04T14:42:24.748923Z",
"structure_string": "Li8 Mn6 Fe2 B8 O24\n1.0\n5.256724 0.000000 0.000000\n0.030408 9.095367 0.000000\n0.201187 0.272244 10.495543\nLi Mn Fe B O\n8 6 2 8 24\ndirect\n0.146319 0.174845 0.668436 Li\n0.186256 0.160815 0.167750 Li\n0.322640 0.330578 0.416973 Li\n0.336844 0.325641 0.917023 Li\n0.647962 0.673876 0.667168 Li\n0.688384 0.660241 0.167910 Li\n0.819156 0.832522 0.417879 Li\n0.835889 0.825687 0.918146 Li\n0.177414 0.498219 0.132517 Mn\n0.158765 0.839237 0.633768 Mn\n0.331144 0.663965 0.382999 Mn\n0.331609 0.998821 0.883840 Mn\n0.679116 0.000016 0.135337 Mn\n0.829626 0.496260 0.881289 Mn\n0.653976 0.338934 0.630543 Fe\n0.838474 0.164861 0.385219 Fe\n0.173780 0.829517 0.126329 B\n0.159723 0.500020 0.625223 B\n0.334672 0.998930 0.377278 B\n0.327887 0.666917 0.875155 B\n0.673829 0.329397 0.126618 B\n0.657668 0.003487 0.625058 B\n0.836553 0.495752 0.376204 B\n0.827239 0.167065 0.874646 B\n0.096501 0.480617 0.346437 O\n0.089041 0.179418 0.860728 O\n0.173976 0.789163 0.844975 O\n0.194358 0.875713 0.417473 O\n0.214445 0.134677 0.362912 O\n0.215933 0.534995 0.917241 O\n0.276543 0.363317 0.612305 O\n0.289877 0.965000 0.096448 O\n0.301924 0.627007 0.596357 O\n0.322387 0.710206 0.167388 O\n0.413655 0.314370 0.111611 O\n0.404689 0.017354 0.665935 O\n0.594293 0.987526 0.348027 O\n0.589422 0.678632 0.860298 O\n0.673047 0.288223 0.843171 O\n0.694951 0.372753 0.416951 O\n0.722658 0.632756 0.362251 O\n0.717472 0.034915 0.917967 O\n0.788362 0.465234 0.095585 O\n0.766943 0.865646 0.610609 O\n0.802479 0.129799 0.595704 O\n0.822565 0.211182 0.168356 O\n0.913641 0.815178 0.111991 O\n0.905317 0.510111 0.663569 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.200950005201166,
"density_atomic": 0.09565351243925908,
"volume": 501.8111596318062,
"volume_molar": 6.295786329669931,
"formula_full": "Li8 Mn6 Fe2 B8 O24",
"formula_reduced": "Li4Mn3Fe(BO3)4",
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"updated_at": "2021-11-28T01:35:45.885000Z",
"spacegroup": 1
},
{
"id": "mp-1188219",
"created_at": "2022-09-04T14:42:24.776022Z",
"structure_string": "Er4 Ni14\n1.0\n-2.456012 -4.253938 0.000000\n-4.912024 0.000000 0.000000\n-2.456012 -1.417979 -11.997312\nEr Ni\n4 14\ndirect\n0.949312 0.949312 0.152064 Er\n0.050688 0.050688 0.847936 Er\n0.852689 0.852689 0.441933 Er\n0.147311 0.147311 0.558067 Er\n0.500000 0.500000 0.500000 Ni\n0.721831 0.721831 0.834508 Ni\n0.278169 0.278169 0.165492 Ni\n0.611599 0.611599 0.165202 Ni\n0.388401 0.388401 0.834798 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.389450 0.389450 0.329780 Ni\n0.891319 0.389450 0.329780 Ni\n0.389450 0.891319 0.329780 Ni\n0.610550 0.610550 0.670220 Ni\n0.108681 0.610550 0.670220 Ni\n0.610550 0.108681 0.670220 Ni\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Er-Ni",
"density": 9.874530642107405,
"density_atomic": 0.07180206192081413,
"volume": 250.68917964850422,
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"formula_full": "Er4 Ni14",
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"updated_at": "2021-11-28T01:35:46.256000Z",
"spacegroup": 166
},
{
"id": "mp-1018671",
"created_at": "2022-09-04T14:42:24.791311Z",
"structure_string": "Ce2 Zn2 Ga2\n1.0\n2.245771 -3.889790 0.000000\n2.245771 3.889790 0.000000\n0.000000 0.000000 7.473962\nCe Zn Ga\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n",
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],
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"formula_full": "Ce2 Zn2 Ga2",
"formula_reduced": "CeZnGa",
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"spacegroup": 194
},
{
"id": "mp-19344",
"created_at": "2022-09-04T14:42:24.792481Z",
"structure_string": "Cr4 Ni2 O8\n1.0\n-1.621228 4.832029 -2.868279\n5.138857 0.061125 3.121181\n5.114676 0.000284 -2.890141\nCr Ni O\n4 2 8\ndirect\n0.999992 0.000003 0.999998 Cr\n0.500000 0.999995 0.000005 Cr\n0.999996 0.499994 0.500008 Cr\n0.000001 0.500004 0.999997 Cr\n0.374831 0.249781 0.375087 Ni\n0.625166 0.750215 0.624917 Ni\n0.744978 0.462011 0.768947 O\n0.768037 0.037236 0.744253 O\n0.767977 0.037109 0.218592 O\n0.255026 0.538009 0.231039 O\n0.781739 0.536348 0.231867 O\n0.231974 0.962772 0.255739 O\n0.218257 0.463640 0.768134 O\n0.232027 0.962882 0.781417 O\n",
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"volume": 150.08346513328723,
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"formula_full": "Cr4 Ni2 O8",
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{
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"structure_string": "Al2 Cu2 S4\n1.0\n-2.663420 2.663420 5.268155\n2.663420 -2.663420 5.268155\n2.663420 2.663420 -5.268155\nAl Cu S\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.875000 0.868284 0.493284 S\n0.131716 0.625000 0.006716 S\n0.375000 0.381716 0.506716 S\n0.618284 0.125000 0.993284 S\n",
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{
"id": "mp-1020147",
"created_at": "2022-09-04T14:42:24.829149Z",
"structure_string": "Na8 Mg8 P12 N4 O36\n1.0\n9.352436 0.000000 0.000000\n0.000000 9.352436 0.000000\n0.000000 0.000000 9.352436\nNa Mg P N O\n8 8 12 4 36\ndirect\n0.462675 0.962675 0.537325 Na\n0.962675 0.537325 0.462675 Na\n0.537325 0.462675 0.962675 Na\n0.037325 0.037325 0.037325 Na\n0.706569 0.206569 0.293431 Na\n0.206569 0.293431 0.706569 Na\n0.293431 0.706569 0.206569 Na\n0.793431 0.793431 0.793431 Na\n0.922805 0.422805 0.077195 Mg\n0.422805 0.077195 0.922805 Mg\n0.077195 0.922805 0.422805 Mg\n0.577195 0.577195 0.577195 Mg\n0.101948 0.601948 0.898052 Mg\n0.601948 0.898052 0.101948 Mg\n0.898052 0.101948 0.601948 Mg\n0.398052 0.398052 0.398052 Mg\n0.239602 0.658878 0.591497 P\n0.408503 0.739602 0.841122 P\n0.158878 0.908503 0.760398 P\n0.739602 0.841122 0.408503 P\n0.908503 0.760398 0.158878 P\n0.658878 0.591497 0.239602 P\n0.760398 0.158878 0.908503 P\n0.591497 0.239602 0.658878 P\n0.841122 0.408503 0.739602 P\n0.260398 0.341122 0.091497 P\n0.091497 0.260398 0.341122 P\n0.341122 0.091497 0.260398 P\n0.300600 0.800600 0.699400 N\n0.800600 0.699400 0.300600 N\n0.699400 0.300600 0.800600 N\n0.199400 0.199400 0.199400 N\n0.630875 0.778061 0.513337 O\n0.486663 0.130875 0.721939 O\n0.278061 0.986663 0.369125 O\n0.130875 0.721939 0.486663 O\n0.986663 0.369125 0.278061 O\n0.778061 0.513337 0.630875 O\n0.369125 0.278061 0.986663 O\n0.513337 0.630875 0.778061 O\n0.721939 0.486663 0.130875 O\n0.869125 0.221939 0.013337 O\n0.013337 0.869125 0.221939 O\n0.221939 0.013337 0.869125 O\n0.367158 0.600571 0.505889 O\n0.494111 0.867158 0.899429 O\n0.100571 0.994111 0.632842 O\n0.867158 0.899429 0.494111 O\n0.994111 0.632842 0.100571 O\n0.600571 0.505889 0.367158 O\n0.632842 0.100571 0.994111 O\n0.505889 0.367158 0.600571 O\n0.899429 0.494111 0.867158 O\n0.132842 0.399429 0.005889 O\n0.005889 0.132842 0.399429 O\n0.399429 0.005889 0.132842 O\n0.173580 0.549028 0.693805 O\n0.306195 0.673580 0.950972 O\n0.049028 0.806195 0.826420 O\n0.673580 0.950972 0.306195 O\n0.806195 0.826420 0.049028 O\n0.549028 0.693805 0.173580 O\n0.826420 0.049028 0.806195 O\n0.693805 0.173580 0.549028 O\n0.950972 0.306195 0.673580 O\n0.326420 0.450972 0.193805 O\n0.193805 0.326420 0.450972 O\n0.450972 0.193805 0.326420 O\n",
"nsites": 68,
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"volume_molar": 7.244630242877464,
"formula_full": "Na8 Mg8 P12 N4 O36",
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"spacegroup": 198
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{
"id": "mp-1099328",
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"structure_string": "Ce1 Mg6 Ni1\n1.0\n3.141834 -5.834300 0.000000\n3.141834 5.834300 0.000000\n0.000000 0.000000 4.824342\nCe Mg Ni\n1 6 1\ndirect\n0.803375 0.196625 0.000000 Ce\n0.190237 0.321214 0.500000 Mg\n0.678786 0.809763 0.500000 Mg\n0.179251 0.820749 0.500000 Mg\n0.328093 0.182026 0.000000 Mg\n0.817974 0.671907 0.000000 Mg\n0.340250 0.659750 0.000000 Mg\n0.662034 0.337966 0.500000 Ni\n",
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"formula_full": "Ce1 Mg6 Ni1",
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{
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],
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"formula_full": "Li1 V5 O10",
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},
{
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"formula_full": "K1 I1 O2",
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},
{
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"updated_at": "2021-11-28T01:35:42.352000Z",
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]
}