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{
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{
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{
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"created_at": "2022-09-04T14:45:15.286532Z",
"structure_string": "Ce8 Sn4 Se16\n1.0\n4.299765 0.000000 0.000000\n0.000000 12.274050 0.000000\n0.000000 0.000000 15.316921\nCe Sn Se\n8 4 16\ndirect\n0.250000 0.603858 0.096037 Ce\n0.750000 0.896142 0.596037 Ce\n0.250000 0.062126 0.897108 Ce\n0.750000 0.437874 0.397108 Ce\n0.250000 0.562126 0.602892 Ce\n0.750000 0.937874 0.102892 Ce\n0.750000 0.396142 0.903963 Ce\n0.250000 0.103858 0.403963 Ce\n0.750000 0.263526 0.661872 Sn\n0.250000 0.236474 0.161872 Sn\n0.750000 0.763526 0.838128 Sn\n0.250000 0.736474 0.338128 Sn\n0.750000 0.942895 0.409623 Se\n0.250000 0.557105 0.909623 Se\n0.750000 0.442895 0.090377 Se\n0.250000 0.057105 0.590377 Se\n0.750000 0.482278 0.712021 Se\n0.250000 0.017722 0.212021 Se\n0.750000 0.982278 0.787979 Se\n0.250000 0.517722 0.287979 Se\n0.750000 0.658195 0.488460 Se\n0.250000 0.841805 0.988460 Se\n0.750000 0.158195 0.011540 Se\n0.250000 0.341805 0.511540 Se\n0.750000 0.733941 0.196208 Se\n0.250000 0.766059 0.696208 Se\n0.750000 0.233941 0.303792 Se\n0.250000 0.266059 0.803792 Se\n",
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{
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"structure_string": "Ce8 P8 S8\n1.0\n5.471241 0.000000 0.000000\n0.000000 5.569201 0.000000\n0.000000 0.000000 16.573750\nCe P S\n8 8 8\ndirect\n0.750000 0.019272 0.354277 Ce\n0.250000 0.480728 0.854277 Ce\n0.750000 0.519272 0.145723 Ce\n0.250000 0.980728 0.645723 Ce\n0.750000 0.483020 0.633939 Ce\n0.250000 0.016980 0.133939 Ce\n0.750000 0.983020 0.866061 Ce\n0.250000 0.516980 0.366061 Ce\n0.532593 0.298534 0.001936 P\n0.467407 0.201466 0.501936 P\n0.967407 0.798534 0.498064 P\n0.032593 0.701466 0.998064 P\n0.467407 0.701466 0.998064 P\n0.532593 0.798534 0.498064 P\n0.032593 0.201466 0.501936 P\n0.967407 0.298534 0.001936 P\n0.750000 0.016138 0.178869 S\n0.250000 0.483862 0.678869 S\n0.750000 0.516138 0.321131 S\n0.250000 0.983862 0.821131 S\n0.750000 0.484213 0.813031 S\n0.250000 0.015787 0.313031 S\n0.750000 0.984213 0.686969 S\n0.250000 0.515787 0.186969 S\n",
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{
"id": "mp-1006372",
"created_at": "2022-09-04T14:40:34.776336Z",
"structure_string": "Ag2 S2 O8\n1.0\n4.798142 0.000000 0.000000\n2.237256 4.349777 0.000000\n2.055095 0.593531 8.104758\nAg S O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.843660 0.616017 0.748951 S\n0.156340 0.383983 0.251049 S\n0.749142 0.813880 0.886639 O\n0.085378 0.295289 0.782255 O\n0.536439 0.621075 0.731640 O\n0.979557 0.742401 0.590084 O\n0.020443 0.257599 0.409916 O\n0.463561 0.378925 0.268360 O\n0.914622 0.704711 0.217745 O\n0.250858 0.186120 0.113361 O\n",
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{
"id": "mp-1006390",
"created_at": "2022-09-04T14:46:55.990889Z",
"structure_string": "Ce8 Si6 Rh8\n1.0\n2.814275 10.293495 0.000000\n-2.814275 10.293495 0.000000\n0.000000 2.722587 7.420772\nCe Si Rh\n8 6 8\ndirect\n0.785695 0.553062 0.598238 Ce\n0.446938 0.214305 0.901762 Ce\n0.214305 0.446938 0.401762 Ce\n0.553062 0.785695 0.098238 Ce\n0.798606 0.072084 0.170248 Ce\n0.927916 0.201394 0.329752 Ce\n0.201394 0.927916 0.829752 Ce\n0.072084 0.798606 0.670248 Ce\n0.944238 0.712225 0.059350 Si\n0.287775 0.055762 0.440650 Si\n0.055762 0.287775 0.940650 Si\n0.712225 0.944238 0.559350 Si\n0.642796 0.357204 0.750000 Si\n0.357204 0.642796 0.250000 Si\n0.568357 0.303404 0.522264 Rh\n0.696596 0.431643 0.977736 Rh\n0.431643 0.696596 0.477736 Rh\n0.303404 0.568357 0.022264 Rh\n0.632956 0.926947 0.317316 Rh\n0.073053 0.367044 0.182684 Rh\n0.367044 0.073053 0.682684 Rh\n0.926947 0.632956 0.817316 Rh\n",
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{
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{
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{
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"structure_string": "Rb2 Zr24 Te32\n1.0\n5.594261 -9.689545 0.000000\n5.594261 9.689545 0.000000\n0.000000 0.000000 15.864401\nRb Zr Te\n2 24 32\ndirect\n0.333333 0.666667 0.361293 Rb\n0.333333 0.666667 0.638707 Rb\n0.456862 0.295684 0.752000 Zr\n0.456659 0.298778 0.000000 Zr\n0.456862 0.295684 0.248000 Zr\n0.456541 0.290502 0.500000 Zr\n0.838822 0.543138 0.752000 Zr\n0.833961 0.543459 0.500000 Zr\n0.842119 0.543341 0.000000 Zr\n0.838822 0.543138 0.248000 Zr\n0.704316 0.161178 0.752000 Zr\n0.709498 0.166039 0.500000 Zr\n0.701222 0.157881 0.000000 Zr\n0.704316 0.161178 0.248000 Zr\n0.968949 0.177806 0.875648 Zr\n0.968949 0.177806 0.124352 Zr\n0.971594 0.181492 0.375766 Zr\n0.971594 0.181492 0.624234 Zr\n0.822194 0.791143 0.875648 Zr\n0.822194 0.791143 0.124352 Zr\n0.818508 0.790102 0.375766 Zr\n0.818508 0.790102 0.624234 Zr\n0.208857 0.031051 0.875648 Zr\n0.208857 0.031051 0.124352 Zr\n0.209898 0.028406 0.375766 Zr\n0.209898 0.028406 0.624234 Zr\n0.618393 0.611166 0.751933 Te\n0.621479 0.611939 0.000000 Te\n0.618393 0.611166 0.248067 Te\n0.612434 0.610534 0.500000 Te\n0.388834 0.007227 0.751933 Te\n0.388061 0.009540 0.000000 Te\n0.388834 0.007227 0.248067 Te\n0.389466 0.001900 0.500000 Te\n0.666667 0.333333 0.876415 Te\n0.666667 0.333333 0.374783 Te\n0.666667 0.333333 0.123585 Te\n0.666667 0.333333 0.625217 Te\n0.679303 0.958188 0.875534 Te\n0.679303 0.958188 0.124466 Te\n0.683730 0.964503 0.375822 Te\n0.683730 0.964503 0.624178 Te\n0.992773 0.381607 0.751933 Te\n0.992773 0.381607 0.248067 Te\n0.990460 0.378521 0.000000 Te\n0.998100 0.387566 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.749817 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.250183 Te\n0.278884 0.320697 0.875534 Te\n0.278884 0.320697 0.124466 Te\n0.280772 0.316270 0.375822 Te\n0.280772 0.316270 0.624178 Te\n0.041812 0.721116 0.875534 Te\n0.041812 0.721116 0.124466 Te\n0.035497 0.719228 0.375822 Te\n0.035497 0.719228 0.624178 Te\n",
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"updated_at": "2021-11-28T01:37:24.230000Z",
"spacegroup": 174
},
{
"id": "mp-1006588",
"created_at": "2022-09-04T14:39:06.216860Z",
"structure_string": "Zn12 In8 O24\n1.0\n6.843024 0.000000 0.000000\n0.000000 5.919960 0.000000\n0.000000 1.965708 14.328169\nZn In O\n12 8 24\ndirect\n0.999680 0.133901 0.593564 Zn\n0.500320 0.133901 0.593564 Zn\n0.504699 0.262317 0.214220 Zn\n0.250000 0.237616 0.784634 Zn\n0.750000 0.640532 0.594211 Zn\n0.250000 0.359468 0.405789 Zn\n0.750000 0.762384 0.215366 Zn\n0.495301 0.737683 0.785780 Zn\n0.499680 0.866099 0.406436 Zn\n0.995301 0.262317 0.214220 Zn\n0.004699 0.737683 0.785780 Zn\n0.000320 0.866099 0.406436 Zn\n0.000000 0.000000 0.000000 In\n0.250000 0.634967 0.591376 In\n0.250000 0.757411 0.224029 In\n0.250000 0.497511 0.997896 In\n0.500000 0.000000 0.000000 In\n0.750000 0.502489 0.002104 In\n0.750000 0.242589 0.775971 In\n0.750000 0.365033 0.408624 In\n0.250000 0.580874 0.748022 O\n0.250000 0.690715 0.418522 O\n0.250000 0.806137 0.075122 O\n0.000064 0.691715 0.926451 O\n0.491215 0.078501 0.746660 O\n0.992269 0.812247 0.578000 O\n0.492269 0.187753 0.422000 O\n0.991215 0.921499 0.253340 O\n0.500064 0.308285 0.073549 O\n0.250000 0.187598 0.925643 O\n0.750000 0.599191 0.747442 O\n0.250000 0.293681 0.578861 O\n0.750000 0.706319 0.421139 O\n0.250000 0.400809 0.252558 O\n0.750000 0.812402 0.074357 O\n0.499936 0.691715 0.926451 O\n0.008785 0.078501 0.746660 O\n0.507731 0.812247 0.578000 O\n0.007731 0.187753 0.422000 O\n0.508785 0.921499 0.253340 O\n0.999936 0.308285 0.073549 O\n0.750000 0.193863 0.924878 O\n0.750000 0.309285 0.581478 O\n0.750000 0.419126 0.251978 O\n",
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"elements": [
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],
"chemical_system": "In-O-Zn",
"density": 5.971797444326734,
"density_atomic": 0.07580452760572884,
"volume": 580.4402637907178,
"volume_molar": 7.944302207543713,
"formula_full": "Zn12 In8 O24",
"formula_reduced": "Zn3In2O6",
"formula_anonymous": "A2B3C6",
"energy": -237.15908719,
"energy_per_atom": -5.389979254318182,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.67108719,
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"updated_at": "2021-11-28T01:34:37.686000Z",
"spacegroup": 11
},
{
"id": "mp-1006591",
"created_at": "2022-09-04T14:48:11.113901Z",
"structure_string": "Mg4 In8 Se16\n1.0\n-7.169650 0.000000 0.000000\n-0.056117 -8.298997 0.000000\n1.221737 2.133826 13.471173\nMg In Se\n4 8 16\ndirect\n0.247955 0.374537 0.001058 Mg\n0.133057 0.199272 0.298019 Mg\n0.752045 0.625463 0.998942 Mg\n0.866943 0.800728 0.701981 Mg\n0.241807 0.875883 0.000300 In\n0.138025 0.699544 0.297269 In\n0.630566 0.445686 0.297032 In\n0.758193 0.124117 0.999700 In\n0.861975 0.300456 0.702731 In\n0.630234 0.953088 0.298850 In\n0.369766 0.046912 0.701150 In\n0.369434 0.554314 0.702968 In\n0.185807 0.279827 0.618625 Se\n0.103702 0.154710 0.106613 Se\n0.183639 0.780257 0.619831 Se\n0.099320 0.647821 0.104528 Se\n0.896298 0.845290 0.893387 Se\n0.688308 0.531884 0.619940 Se\n0.814193 0.720173 0.381375 Se\n0.599803 0.403550 0.103426 Se\n0.900680 0.352179 0.895472 Se\n0.689066 0.027956 0.619669 Se\n0.816361 0.219743 0.380169 Se\n0.601148 0.897803 0.104722 Se\n0.398852 0.102197 0.895278 Se\n0.310934 0.972044 0.380331 Se\n0.400197 0.596450 0.896574 Se\n0.311692 0.468116 0.380060 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"In",
"Se"
],
"chemical_system": "In-Mg-Se",
"density": 4.7215878602033605,
"density_atomic": 0.03493245071400175,
"volume": 801.546969299149,
"volume_molar": 17.239388124538834,
"formula_full": "Mg4 In8 Se16",
"formula_reduced": "Mg(InSe2)2",
"formula_anonymous": "AB2C4",
"energy": -112.60413919000004,
"energy_per_atom": -4.021576399642859,
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"formation_energy": null,
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"energy_uncorrected": -105.05213919,
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"total_magnetization": 0.0029044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.901000Z",
"spacegroup": 2
}
]
}