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{
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{
"id": "mp-1184335",
"created_at": "2022-09-04T14:45:06.681398Z",
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{
"id": "mp-1220883",
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"structure_string": "Na1 Sb1 Te2\n1.0\n7.691900 -2.221439 0.000000\n7.691900 2.221439 0.000000\n7.050343 0.000000 3.793782\nNa Sb Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Sb\n0.243688 0.243688 0.243688 Te\n0.756312 0.756312 0.756312 Te\n",
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"updated_at": "2021-11-28T01:36:53.909000Z",
"spacegroup": 166
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{
"id": "mp-729342",
"created_at": "2022-09-04T14:45:06.683848Z",
"structure_string": "Rb6 Bi4 S4 Cl10 O20\n1.0\n21.716307 0.000000 0.000000\n0.000000 6.339749 0.000000\n0.000000 0.880856 7.499052\nRb Bi S Cl O\n6 4 4 10 20\ndirect\n0.626005 0.005826 0.607896 Rb\n0.126005 0.994174 0.392104 Rb\n0.816996 0.875334 0.330423 Rb\n0.316996 0.124666 0.669577 Rb\n0.965920 0.745531 0.822533 Rb\n0.465920 0.254469 0.177467 Rb\n0.800564 0.315326 0.792115 Bi\n0.300564 0.684674 0.207885 Bi\n0.643832 0.573632 0.138848 Bi\n0.143832 0.426368 0.861152 Bi\n0.787577 0.810736 0.813372 S\n0.287577 0.189264 0.186628 S\n0.657297 0.076988 0.125908 S\n0.157297 0.923012 0.874092 S\n0.890996 0.243734 0.587494 Cl\n0.390996 0.756266 0.412506 Cl\n0.874890 0.367031 0.059486 Cl\n0.374890 0.632969 0.940514 Cl\n0.722834 0.443558 0.474319 Cl\n0.222834 0.556442 0.525681 Cl\n0.553265 0.633423 0.347135 Cl\n0.053265 0.366577 0.652865 Cl\n0.570114 0.527610 0.874168 Cl\n0.070114 0.472390 0.125832 Cl\n0.823312 0.936142 0.934662 O\n0.323312 0.063858 0.065338 O\n0.754165 0.965124 0.684195 O\n0.254165 0.034876 0.315805 O\n0.831959 0.682949 0.712874 O\n0.331959 0.317051 0.287126 O\n0.745377 0.655768 0.914240 O\n0.245377 0.344232 0.085760 O\n0.699879 0.232453 0.026503 O\n0.199879 0.767547 0.973497 O\n0.611567 0.205202 0.220821 O\n0.111567 0.794798 0.779179 O\n0.623941 0.947444 0.002458 O\n0.123941 0.052556 0.997542 O\n0.689902 0.925319 0.259181 O\n0.189902 0.074681 0.740819 O\n0.972174 0.877667 0.314647 O\n0.472174 0.122333 0.685353 O\n0.974831 0.997336 0.173029 O\n0.474831 0.002664 0.826971 O\n",
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],
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"density_atomic": 0.04261752994132649,
"volume": 1032.4390001151362,
"volume_molar": 14.13066587456138,
"formula_full": "Rb6 Bi4 S4 Cl10 O20",
"formula_reduced": "Rb3Bi2S2(ClO2)5",
"formula_anonymous": "A2B2C3D5E10",
"energy": -226.17718275,
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"spacegroup": 4
},
{
"id": "mp-1079264",
"created_at": "2022-09-04T14:45:06.960229Z",
"structure_string": "Nb2 S4 Br4\n1.0\n5.741407 3.362086 0.000000\n-5.741407 3.362086 0.000000\n0.000000 2.403919 6.773379\nNb S Br\n2 4 4\ndirect\n0.873975 0.126025 0.000000 Nb\n0.126025 0.873975 0.000000 Nb\n0.135380 0.135380 0.697930 S\n0.864620 0.864620 0.302070 S\n0.681182 0.681182 0.130843 S\n0.318818 0.318818 0.869157 S\n0.025894 0.434256 0.228243 Br\n0.434256 0.025894 0.228243 Br\n0.974106 0.565744 0.771757 Br\n0.565744 0.974106 0.771757 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Br-Nb-S",
"density": 4.024042659540435,
"density_atomic": 0.03824172505185635,
"volume": 261.4944798238011,
"volume_molar": 15.747565654619104,
"formula_full": "Nb2 S4 Br4",
"formula_reduced": "Nb(SBr)2",
"formula_anonymous": "AB2C2",
"energy": -55.89418943,
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"spacegroup": 12
},
{
"id": "mp-1199946",
"created_at": "2022-09-04T14:45:06.837632Z",
"structure_string": "Ba8 Fe4 Sb4 S20\n1.0\n8.913288 0.000000 0.000000\n0.000000 9.048857 0.000000\n0.000000 0.000000 12.214810\nBa Fe Sb S\n8 4 4 20\ndirect\n0.007336 0.122319 0.823576 Ba\n0.492664 0.377681 0.323576 Ba\n0.507336 0.877681 0.176424 Ba\n0.992664 0.622319 0.676424 Ba\n0.992664 0.877681 0.176424 Ba\n0.507336 0.622319 0.676424 Ba\n0.492664 0.122319 0.823576 Ba\n0.007336 0.377681 0.323576 Ba\n0.250000 0.327293 0.594915 Fe\n0.250000 0.172707 0.094915 Fe\n0.750000 0.672707 0.405085 Fe\n0.750000 0.827293 0.905085 Fe\n0.250000 0.983481 0.522321 Sb\n0.250000 0.516519 0.022321 Sb\n0.750000 0.016519 0.477679 Sb\n0.750000 0.483481 0.977679 Sb\n0.049903 0.179234 0.554475 S\n0.450097 0.320766 0.054475 S\n0.549903 0.820766 0.445525 S\n0.950097 0.679234 0.945525 S\n0.950097 0.820766 0.445525 S\n0.549903 0.679234 0.945525 S\n0.450097 0.179234 0.554475 S\n0.049903 0.320766 0.054475 S\n0.250000 0.884026 0.709757 S\n0.250000 0.615974 0.209757 S\n0.750000 0.115974 0.290243 S\n0.750000 0.384026 0.790243 S\n0.250000 0.385277 0.772382 S\n0.250000 0.114723 0.272382 S\n0.750000 0.614723 0.227618 S\n0.750000 0.885277 0.727618 S\n0.250000 0.969990 0.994259 S\n0.250000 0.530010 0.494259 S\n0.750000 0.030010 0.005741 S\n0.750000 0.469990 0.505741 S\n",
"nsites": 36,
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"elements": [
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"density": 4.130059969160887,
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"volume": 985.1863374088151,
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"formula_full": "Ba8 Fe4 Sb4 S20",
"formula_reduced": "Ba2FeSbS5",
"formula_anonymous": "ABC2D5",
"energy": -200.00730172,
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"spacegroup": 62
},
{
"id": "mp-1104015",
"created_at": "2022-09-04T14:45:08.567080Z",
"structure_string": "Cs2 Mo2 O4 F6\n1.0\n5.650819 0.000000 0.000000\n0.000000 6.812768 0.000000\n-2.825409 -3.406384 7.382457\nCs Mo O F\n2 2 4 6\ndirect\n0.372593 0.122593 0.745187 Cs\n0.627407 0.877407 0.254813 Cs\n0.862349 0.612349 0.724698 Mo\n0.137651 0.387651 0.275302 Mo\n0.698821 0.686326 0.872652 O\n0.826169 0.313674 0.127348 O\n0.301179 0.313674 0.127348 O\n0.173831 0.686326 0.872652 O\n0.500000 0.500000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.834296 0.864678 0.668593 F\n0.165704 0.135322 0.331407 F\n0.165704 0.696085 0.331407 F\n0.834296 0.303915 0.668593 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.7140777138455214,
"density_atomic": 0.049259739750283735,
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"formula_full": "Cs2 Mo2 O4 F6",
"formula_reduced": "CsMoO2F3",
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"spacegroup": 74
},
{
"id": "mp-1246088",
"created_at": "2022-09-04T14:45:09.356794Z",
"structure_string": "Ba6 Ti2 N6\n1.0\n10.262146 -0.000165 0.000000\n-5.131146 8.887039 0.000000\n0.000000 0.000000 4.480809\nBa Ti N\n6 2 6\ndirect\n0.995277 0.653469 0.250000 Ba\n0.658191 0.004741 0.250000 Ba\n0.346531 0.341794 0.250000 Ba\n0.004723 0.346531 0.750000 Ba\n0.341809 0.995259 0.750000 Ba\n0.653469 0.658206 0.750000 Ba\n0.666656 0.333342 0.750000 Ti\n0.333344 0.666658 0.250000 Ti\n0.851527 0.516151 0.750000 N\n0.664610 0.148495 0.750000 N\n0.483872 0.335389 0.750000 N\n0.148473 0.483849 0.250000 N\n0.335390 0.851505 0.250000 N\n0.516128 0.664611 0.250000 N\n",
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{
"id": "mp-671861",
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"structure_string": "K4 V2 Ag2 Se8\n1.0\n0.000000 6.821629 11.782638\n3.013913 0.000000 11.782638\n3.013913 6.821629 0.000000\nK V Ag Se\n4 2 2 8\ndirect\n0.187601 0.173779 0.815729 K\n0.825681 0.809692 0.173904 K\n0.060628 0.075114 0.432986 K\n0.423079 0.440756 0.075498 K\n0.001847 0.001983 0.001019 V\n0.255370 0.242842 0.242737 V\n0.502209 0.499077 0.504585 Ag\n0.747451 0.751963 0.758240 Ag\n0.507172 0.877899 0.194284 Se\n0.364384 0.754780 0.842848 Se\n0.873458 0.507276 0.419337 Se\n0.414402 0.204705 0.875362 Se\n0.201599 0.416512 0.496141 Se\n0.829457 0.054665 0.369285 Se\n0.748482 0.372268 0.047576 Se\n0.054114 0.827541 0.742941 Se\n",
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"formula_full": "K4 V2 Ag2 Se8",
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{
"id": "mp-707515",
"created_at": "2022-09-04T14:45:09.391789Z",
"structure_string": "Mg16 Si8 H1 O32\n1.0\n11.657463 0.000000 0.000000\n0.000000 5.778187 0.000000\n0.000000 0.026719 8.404392\nMg Si H O\n16 8 1 32\ndirect\n0.500000 0.749939 0.782833 Mg\n0.500000 0.250257 0.217258 Mg\n0.251756 0.248352 0.249111 Mg\n0.748244 0.248352 0.249111 Mg\n0.877295 0.000629 0.999337 Mg\n0.122866 0.499409 0.998918 Mg\n0.122705 0.000629 0.999337 Mg\n0.877134 0.499409 0.998918 Mg\n0.000000 0.243678 0.274794 Mg\n0.000000 0.758560 0.728457 Mg\n0.748600 0.751931 0.751138 Mg\n0.251400 0.751931 0.751138 Mg\n0.379479 0.499523 0.500743 Mg\n0.620678 0.000423 0.500634 Mg\n0.620521 0.499523 0.500743 Mg\n0.379322 0.000423 0.500634 Mg\n0.630079 0.749864 0.133394 Si\n0.369921 0.749864 0.133394 Si\n0.369782 0.250137 0.866700 Si\n0.630218 0.250137 0.866700 Si\n0.133976 0.254452 0.634551 Si\n0.866024 0.254452 0.634551 Si\n0.859841 0.745903 0.360771 Si\n0.140159 0.745903 0.360771 Si\n0.000000 0.533400 0.493052 H\n0.500000 0.750357 0.035131 O\n0.500000 0.249658 0.965073 O\n0.500000 0.750049 0.537474 O\n0.500000 0.249892 0.462918 O\n0.740291 0.751161 0.006984 O\n0.259709 0.751161 0.006984 O\n0.259875 0.248984 0.993542 O\n0.740125 0.248984 0.993542 O\n0.874540 0.987177 0.260595 O\n0.128554 0.507003 0.255460 O\n0.127955 0.493339 0.742893 O\n0.873997 0.013631 0.739588 O\n0.126003 0.013631 0.739588 O\n0.872045 0.493339 0.742893 O\n0.871446 0.507003 0.255460 O\n0.125460 0.987177 0.260595 O\n0.000000 0.274305 0.532030 O\n0.000000 0.713836 0.468527 O\n0.000000 0.249136 0.032501 O\n0.000000 0.751094 0.967651 O\n0.241198 0.251670 0.505139 O\n0.758802 0.251670 0.505139 O\n0.756914 0.748667 0.494802 O\n0.243086 0.748667 0.494802 O\n0.372386 0.488951 0.758130 O\n0.627640 0.012534 0.757418 O\n0.627749 0.987382 0.242946 O\n0.372466 0.511316 0.242379 O\n0.627534 0.511316 0.242379 O\n0.372251 0.987382 0.242946 O\n0.372360 0.012534 0.757418 O\n0.627614 0.488951 0.758130 O\n",
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{
"id": "mp-1046965",
"created_at": "2022-09-04T14:45:09.771314Z",
"structure_string": "Ba1 Zn1 Ag4 O8\n1.0\n2.887104 -5.000611 0.000000\n2.887104 5.000611 0.000000\n0.000000 0.000000 7.159190\nBa Zn Ag O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.708797 Ag\n0.666667 0.333333 0.708797 Ag\n0.333333 0.666667 0.291203 Ag\n0.666667 0.333333 0.291203 Ag\n0.279319 0.279319 0.678900 O\n0.720681 0.000000 0.678900 O\n0.000000 0.720681 0.678900 O\n0.720681 0.720681 0.321100 O\n0.000000 0.279319 0.321100 O\n0.279319 0.000000 0.321100 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"formula_full": "Ba1 Zn1 Ag4 O8",
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"spacegroup": 162
},
{
"id": "mp-27662",
"created_at": "2022-09-04T14:45:09.827758Z",
"structure_string": "Cs4 I8 Br4\n1.0\n6.972110 0.000000 0.000000\n0.000000 10.087833 0.000000\n0.000000 0.000000 11.045498\nCs I Br\n4 8 4\ndirect\n0.250000 0.049516 0.667228 Cs\n0.750000 0.950484 0.332772 Cs\n0.750000 0.549516 0.832772 Cs\n0.250000 0.450484 0.167228 Cs\n0.250000 0.552537 0.632289 I\n0.750000 0.447463 0.367711 I\n0.750000 0.052537 0.867711 I\n0.250000 0.947463 0.132289 I\n0.250000 0.731065 0.430748 I\n0.750000 0.268935 0.569252 I\n0.750000 0.231065 0.069252 I\n0.250000 0.768935 0.930748 I\n0.250000 0.126776 0.332650 Br\n0.750000 0.873224 0.667350 Br\n0.750000 0.626776 0.167350 Br\n0.250000 0.373224 0.832650 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"I",
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],
"chemical_system": "Br-Cs-I",
"density": 3.9895464472828737,
"density_atomic": 0.020595510763790896,
"volume": 776.8683274478294,
"volume_molar": 29.240065124228757,
"formula_full": "Cs4 I8 Br4",
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"updated_at": "2021-11-28T01:36:50.299000Z",
"spacegroup": 62
},
{
"id": "mp-1199872",
"created_at": "2022-09-04T14:45:06.927092Z",
"structure_string": "Pr22 Hg90\n1.0\n0.000000 11.224731 11.224731\n11.224731 0.000000 11.224731\n11.224731 11.224731 0.000000\nPr Hg\n22 90\ndirect\n0.000000 0.000000 0.000000 Pr\n0.015977 0.329027 0.639019 Pr\n0.015977 0.015977 0.639019 Pr\n0.329027 0.015977 0.639019 Pr\n0.015977 0.639019 0.329027 Pr\n0.329027 0.639019 0.015977 Pr\n0.015977 0.639019 0.015977 Pr\n0.639019 0.015977 0.015977 Pr\n0.639019 0.329027 0.015977 Pr\n0.639019 0.015977 0.329027 Pr\n0.329027 0.015977 0.015977 Pr\n0.015977 0.015977 0.329027 Pr\n0.015977 0.329027 0.015977 Pr\n0.250000 0.250000 0.250000 Pr\n0.405776 0.405776 0.782671 Pr\n0.405776 0.782671 0.405776 Pr\n0.782671 0.405776 0.405776 Pr\n0.405776 0.405776 0.405776 Pr\n0.661616 0.661616 0.015151 Pr\n0.661616 0.015151 0.661616 Pr\n0.015151 0.661616 0.661616 Pr\n0.661616 0.661616 0.661616 Pr\n0.082900 0.082900 0.751301 Hg\n0.082900 0.751301 0.082900 Hg\n0.751301 0.082900 0.082900 Hg\n0.082900 0.082900 0.082900 Hg\n0.914577 0.914577 0.256268 Hg\n0.914577 0.256268 0.914577 Hg\n0.256268 0.914577 0.914577 Hg\n0.914577 0.914577 0.914577 Hg\n0.153617 0.153617 0.846383 Hg\n0.846383 0.153617 0.846383 Hg\n0.153617 0.846383 0.846383 Hg\n0.846383 0.846383 0.153617 Hg\n0.153617 0.846383 0.153617 Hg\n0.846383 0.153617 0.153617 Hg\n0.391761 0.199746 0.016732 Hg\n0.391761 0.391761 0.016732 Hg\n0.199746 0.391761 0.016732 Hg\n0.391761 0.016732 0.199746 Hg\n0.199746 0.016732 0.391761 Hg\n0.391761 0.016732 0.391761 Hg\n0.016732 0.391761 0.391761 Hg\n0.016732 0.199746 0.391761 Hg\n0.016732 0.391761 0.199746 Hg\n0.199746 0.391761 0.391761 Hg\n0.391761 0.391761 0.199746 Hg\n0.391761 0.199746 0.391761 Hg\n0.162481 0.162481 0.512556 Hg\n0.162481 0.512556 0.162481 Hg\n0.512556 0.162481 0.162481 Hg\n0.162481 0.162481 0.162481 Hg\n0.258368 0.615171 0.868094 Hg\n0.258368 0.258368 0.868094 Hg\n0.615171 0.258368 0.868094 Hg\n0.258368 0.868094 0.615171 Hg\n0.615171 0.868094 0.258368 Hg\n0.258368 0.868094 0.258368 Hg\n0.868094 0.258368 0.258368 Hg\n0.868094 0.615171 0.258368 Hg\n0.868094 0.258368 0.615171 Hg\n0.615171 0.258368 0.258368 Hg\n0.258368 0.258368 0.615171 Hg\n0.258368 0.615171 0.258368 Hg\n0.500000 0.500000 0.500000 Hg\n0.642046 0.449766 0.266142 Hg\n0.642046 0.642046 0.266142 Hg\n0.449766 0.642046 0.266142 Hg\n0.642046 0.266142 0.449766 Hg\n0.449766 0.266142 0.642046 Hg\n0.642046 0.266142 0.642046 Hg\n0.266142 0.642046 0.642046 Hg\n0.266142 0.449766 0.642046 Hg\n0.266142 0.642046 0.449766 Hg\n0.449766 0.642046 0.642046 Hg\n0.642046 0.642046 0.449766 Hg\n0.642046 0.449766 0.642046 Hg\n0.511767 0.837254 0.139213 Hg\n0.511767 0.511767 0.139213 Hg\n0.837254 0.511767 0.139213 Hg\n0.511767 0.139213 0.837254 Hg\n0.837254 0.139213 0.511767 Hg\n0.511767 0.139213 0.511767 Hg\n0.139213 0.511767 0.511767 Hg\n0.139213 0.837254 0.511767 Hg\n0.139213 0.511767 0.837254 Hg\n0.837254 0.511767 0.511767 Hg\n0.511767 0.511767 0.837254 Hg\n0.511767 0.837254 0.511767 Hg\n0.750000 0.750000 0.750000 Hg\n0.827861 0.827861 0.516417 Hg\n0.827861 0.516417 0.827861 Hg\n0.516417 0.827861 0.827861 Hg\n0.827861 0.827861 0.827861 Hg\n0.911512 0.911512 0.588488 Hg\n0.588488 0.911512 0.588488 Hg\n0.911512 0.588488 0.588488 Hg\n0.588488 0.588488 0.911512 Hg\n0.911512 0.588488 0.911512 Hg\n0.588488 0.911512 0.911512 Hg\n0.764603 0.066151 0.404644 Hg\n0.764603 0.764603 0.404644 Hg\n0.066151 0.764603 0.404644 Hg\n0.764603 0.404644 0.066151 Hg\n0.066151 0.404644 0.764603 Hg\n0.764603 0.404644 0.764603 Hg\n0.404644 0.764603 0.764603 Hg\n0.404644 0.066151 0.764603 Hg\n0.404644 0.764603 0.066151 Hg\n0.066151 0.764603 0.764603 Hg\n0.764603 0.764603 0.066151 Hg\n0.764603 0.066151 0.764603 Hg\n",
"nsites": 112,
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"elements": [
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],
"chemical_system": "Hg-Pr",
"density": 12.4183714946937,
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"volume": 2828.5106711147246,
"volume_molar": 15.208651252334766,
"formula_full": "Pr22 Hg90",
"formula_reduced": "Pr11Hg45",
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"energy": -164.86665163,
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"energy_uncorrected": -164.86665163,
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"updated_at": "2021-11-28T01:36:52.031000Z",
"spacegroup": 216
}
]
}