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{
"id": "mp-1192192",
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"structure_string": "C6 S14 O2\n1.0\n4.521424 0.065257 -0.572276\n-0.155709 8.920009 -2.038855\n-0.193987 0.071503 12.497532\nC S O\n6 14 2\ndirect\n0.318838 0.641176 0.210702 C\n0.681162 0.358824 0.789298 C\n0.358621 0.713108 0.320146 C\n0.641379 0.286892 0.679854 C\n0.668053 0.462435 0.313342 C\n0.331947 0.537565 0.686658 C\n0.186213 0.880162 0.379340 S\n0.813787 0.119838 0.620660 S\n0.398724 0.048071 0.332883 S\n0.601276 0.951929 0.667117 S\n0.164742 0.063707 0.181578 S\n0.835258 0.936293 0.818422 S\n0.308668 0.879730 0.074194 S\n0.691332 0.120270 0.925806 S\n0.090528 0.699163 0.101642 S\n0.909472 0.300837 0.898358 S\n0.496754 0.469985 0.176727 S\n0.503246 0.530015 0.823273 S\n0.585034 0.625821 0.411632 S\n0.414966 0.374179 0.588368 S\n0.827140 0.361311 0.335998 O\n0.172860 0.638689 0.664002 O\n",
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{
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"formula_full": "Ca2 Mg12 Cd2",
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"spacegroup": 38
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{
"id": "mp-1187112",
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{
"id": "mp-1035646",
"created_at": "2022-09-04T14:41:20.526942Z",
"structure_string": "K1 Mg14 Sb1 O16\n1.0\n8.728760 0.000000 0.000000\n0.000000 8.825059 0.000000\n0.000000 0.000000 4.453127\nK Mg Sb O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.235983 0.500000 Mg\n-0.000000 0.764017 0.500000 Mg\n0.500000 0.247042 0.500000 Mg\n0.500000 0.752958 0.500000 Mg\n0.253220 0.000000 0.500000 Mg\n0.261443 0.500000 0.500000 Mg\n0.746780 0.000000 0.500000 Mg\n0.738557 0.500000 0.500000 Mg\n0.258689 0.242261 -0.000000 Mg\n0.258689 0.757739 -0.000000 Mg\n0.741311 0.242261 0.000000 Mg\n0.741311 0.757739 0.000000 Mg\n-0.000000 0.500000 0.000000 Sb\n0.276087 0.000000 0.000000 O\n0.265403 0.500000 0.000000 O\n0.723913 0.000000 -0.000000 O\n0.734597 0.500000 -0.000000 O\n0.249708 0.251529 0.500000 O\n0.249708 0.748471 0.500000 O\n0.750292 0.251529 0.500000 O\n0.750292 0.748471 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 0.259689 0.000000 O\n-0.000000 0.740311 -0.000000 O\n0.500000 0.254285 0.000000 O\n0.500000 0.745715 0.000000 O\n",
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"spacegroup": 47
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{
"id": "mp-2501",
"created_at": "2022-09-04T14:41:20.662359Z",
"structure_string": "B2 Mo4\n1.0\n-2.780403 2.780403 2.390440\n2.780403 -2.780403 2.390440\n2.780403 2.780403 -2.390440\nB Mo\n2 4\ndirect\n0.750000 0.750000 0.000000 B\n0.250000 0.250000 0.000000 B\n0.668753 0.168753 0.837506 Mo\n0.331247 0.831247 0.162494 Mo\n0.831247 0.668753 0.500000 Mo\n0.168753 0.331247 0.500000 Mo\n",
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"formula_full": "B2 Mo4",
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{
"id": "mp-24433",
"created_at": "2022-09-04T14:41:20.789145Z",
"structure_string": "K2 H2 Se2 O6\n1.0\n5.204161 0.000000 0.000000\n-0.131541 5.850971 0.000000\n-2.100405 -2.275309 6.077765\nK H Se O\n2 2 2 6\ndirect\n0.362873 0.643222 0.225888 K\n0.637127 0.356778 0.774112 K\n0.258010 0.100957 0.047408 H\n0.741990 0.899043 0.952592 H\n0.948581 0.178479 0.321956 Se\n0.051419 0.821521 0.678044 Se\n0.237893 0.107364 0.896758 O\n0.762107 0.892636 0.103242 O\n0.848815 0.398549 0.216722 O\n0.151185 0.601451 0.783278 O\n0.272949 0.152611 0.314040 O\n0.727051 0.847389 0.685960 O\n",
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"formula_full": "K2 H2 Se2 O6",
"formula_reduced": "KHSeO3",
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{
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"structure_string": "K1 Na1 Ca1 Mg5 Si8 O22 F2\n1.0\n5.319877 0.000000 0.000000\n2.553803 9.775716 0.000000\n1.276997 4.886344 9.084865\nK Na Ca Mg Si O F\n1 1 1 5 8 22 2\ndirect\n0.974946 0.513875 0.998471 K\n0.500000 0.723389 0.552879 Na\n0.500000 0.276404 0.446646 Ca\n0.499827 0.909354 0.181923 Mg\n0.499727 0.089131 0.822612 Mg\n0.000123 0.818416 0.363259 Mg\n0.000055 0.177557 0.645098 Mg\n0.999841 0.000138 0.000551 Mg\n0.804664 0.544863 0.343520 Si\n0.195356 0.112215 0.342925 Si\n0.196334 0.457533 0.656718 Si\n0.803710 0.886275 0.656224 Si\n0.299078 0.640864 0.169308 Si\n0.701022 0.190211 0.169055 Si\n0.700051 0.360786 0.829767 Si\n0.300044 0.809793 0.829580 Si\n0.728644 0.713722 0.335311 O\n0.271111 0.951097 0.335394 O\n0.275441 0.287950 0.659028 O\n0.724386 0.053059 0.659122 O\n0.590834 0.539257 0.237256 O\n0.409917 0.223321 0.237682 O\n0.407147 0.456319 0.765892 O\n0.593639 0.777567 0.766309 O\n0.218954 0.805184 0.169906 O\n0.781025 0.025045 0.169848 O\n0.781572 0.195214 0.829084 O\n0.218483 0.975814 0.829012 O\n0.096944 0.524665 0.261012 O\n0.902608 0.214403 0.261315 O\n0.908072 0.471355 0.741535 O\n0.091522 0.787194 0.741807 O\n0.796948 0.387404 0.493931 O\n0.202872 0.118490 0.493957 O\n0.200740 0.607973 0.502323 O\n0.799008 0.889477 0.502346 O\n0.305163 0.666095 0.000067 O\n0.696472 0.333918 0.000080 O\n0.713556 0.900310 0.999612 F\n0.287164 0.099360 0.999636 F\n",
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{
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{
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"structure_string": "Cs4 Ba4 O6\n1.0\n7.870424 0.000000 0.000000\n0.000000 7.677684 0.000000\n0.000000 3.562643 6.838766\nCs Ba O\n4 4 6\ndirect\n0.350551 0.076588 0.176313 Cs\n0.149449 0.576588 0.176313 Cs\n0.850551 0.423412 0.823687 Cs\n0.649449 0.923412 0.823687 Cs\n0.625830 0.438073 0.327965 Ba\n0.125830 0.061927 0.672035 Ba\n0.874170 0.938073 0.327965 Ba\n0.374170 0.561927 0.672035 Ba\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.910895 0.247759 0.390936 O\n0.410895 0.252241 0.609064 O\n0.589105 0.747759 0.390936 O\n0.089105 0.752241 0.609064 O\n",
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{
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{
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"structure_string": "Pr2 Zn2 Ga2\n1.0\n2.254937 -3.905665 0.000000\n2.254937 3.905665 0.000000\n0.000000 0.000000 7.768240\nPr Zn Ga\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\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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"is_magnetic": false,
"total_magnetization": 1.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.785000Z",
"spacegroup": 194
},
{
"id": "mp-999289",
"created_at": "2022-09-04T14:41:20.453765Z",
"structure_string": "Pr1 Tl1 Se2\n1.0\n7.861332 -2.178148 0.000000\n7.861332 2.178148 0.000000\n7.257830 0.000000 3.724079\nPr Tl Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Tl\n0.737088 0.737088 0.737088 Se\n0.262912 0.262912 0.262912 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Tl",
"Se"
],
"chemical_system": "Pr-Se-Tl",
"density": 6.551892693633183,
"density_atomic": 0.03136372136505367,
"volume": 127.53588623755951,
"volume_molar": 19.200976471848254,
"formula_full": "Pr1 Tl1 Se2",
"formula_reduced": "PrTlSe2",
"formula_anonymous": "ABC2",
"energy": -20.55734844,
"energy_per_atom": -5.13933711,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.61334844,
"band_gap": 1.6079,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005531,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.247000Z",
"spacegroup": 166
}
]
}