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{
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"nsites": 224,
"nelements": 6,
"elements": [
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"H",
"C",
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],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.3557947870462188,
"density_atomic": 0.08982641833864165,
"volume": 2493.698447994774,
"volume_molar": 6.704197797686638,
"formula_full": "Ta4 Si8 H144 C48 N16 Cl4",
"formula_reduced": "TaSi2H36C12N4Cl",
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"energy": -1218.7082119,
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"formation_energy": null,
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"total_magnetization": 0.1617628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 14
},
{
"id": "mp-1203768",
"created_at": "2022-09-04T14:44:59.513474Z",
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N\n0.655106 0.223365 0.218387 N\n0.155106 0.276635 0.718387 N\n0.344894 0.776635 0.781613 N\n0.844894 0.723365 0.281613 N\n0.778511 0.122284 0.407973 N\n0.278511 0.377716 0.907973 N\n0.221489 0.877716 0.592027 N\n0.721489 0.622284 0.092027 N\n0.749436 0.336327 0.368312 N\n0.249436 0.163673 0.868312 N\n0.250564 0.663673 0.631688 N\n0.750564 0.836327 0.131688 N\n0.518257 0.040099 0.301086 Cl\n0.018257 0.459901 0.801086 Cl\n0.481743 0.959901 0.698914 Cl\n0.981743 0.540099 0.198914 Cl\n",
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"elements": [
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],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.4357282299723049,
"density_atomic": 0.09368630226891489,
"volume": 2220.175147941711,
"volume_molar": 6.427984256134043,
"formula_full": "Ta4 Si4 H132 C44 N20 Cl4",
"formula_reduced": "TaSiH33C11N5Cl",
"formula_anonymous": "ABCD5E11F33",
"energy": -1148.83634489,
"energy_per_atom": -5.523251658125,
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{
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{
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0.205685 H\n0.337094 0.428285 0.294315 H\n0.423841 0.934839 0.756888 H\n0.115568 0.565161 0.743112 H\n0.576159 0.065161 0.243112 H\n0.884432 0.434839 0.256888 H\n0.450100 0.021837 0.782198 H\n0.254135 0.478163 0.717802 H\n0.549900 0.978163 0.217802 H\n0.745865 0.521837 0.282198 H\n0.378354 0.587087 0.830568 H\n0.796009 0.912913 0.669432 H\n0.621646 0.412913 0.169432 H\n0.203991 0.087087 0.330568 H\n0.393541 0.693446 0.814536 H\n0.901523 0.806554 0.685464 H\n0.606459 0.306554 0.185464 H\n0.098477 0.193446 0.314536 H\n0.619725 0.681938 0.869804 H\n0.171466 0.818062 0.630196 H\n0.380275 0.318062 0.130196 H\n0.828534 0.181938 0.369804 H\n0.683966 0.779183 0.842026 H\n0.305176 0.720817 0.657974 H\n0.316034 0.220817 0.157974 H\n0.694824 0.279183 0.342026 H\n0.761364 0.649750 0.889611 H\n0.300725 0.850250 0.610389 H\n0.238636 0.350250 0.110389 H\n0.699275 0.149750 0.389611 H\n0.659745 0.878158 0.946968 H\n0.484872 0.621842 0.553032 H\n0.340255 0.121842 0.053032 H\n0.515128 0.378158 0.446968 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0.559928 Br\n0.856529 0.870110 0.059928 Br\n0.786568 0.629890 0.440072 Br\n0.751629 0.250000 0.750000 Br\n0.248371 0.750000 0.250000 Br\n0.320777 0.250000 0.750000 Br\n0.679223 0.750000 0.250000 Br\n0.629854 0.027020 0.783543 Br\n0.440417 0.472980 0.716457 Br\n0.370146 0.972980 0.216457 Br\n0.559583 0.527020 0.283543 Br\n0.549904 0.760112 0.694064 Br\n0.004080 0.739888 0.805936 Br\n0.450096 0.239888 0.305936 Br\n0.995920 0.260112 0.194064 Br\n0.597323 0.754409 0.980020 N\n0.331752 0.745591 0.519980 N\n0.402677 0.245591 0.019980 N\n0.668248 0.254409 0.480020 N\n0.198346 0.209083 0.465932 O\n0.873361 0.290917 0.034068 O\n0.801654 0.790917 0.534068 O\n0.126639 0.709083 0.965932 O\n0.896661 0.007295 0.788206 O\n0.692162 0.492705 0.711794 O\n0.103339 0.992705 0.211794 O\n0.307838 0.507295 0.288206 O\n0.381805 0.002610 0.787350 O\n0.171765 0.497390 0.712650 O\n0.618195 0.997390 0.212650 O\n0.828235 0.502610 0.287350 O\n0.359839 0.647775 0.862299 O\n0.869914 0.852225 0.637701 O\n0.640161 0.352225 0.137701 O\n0.130086 0.147775 0.362299 O\n",
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],
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"volume": 2412.3811176525487,
"volume_molar": 9.079811660793606,
"formula_full": "Ta12 H80 C16 Br32 N4 O16",
"formula_reduced": "Ta3H20C4Br8NO4",
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"energy": -858.68431337,
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"updated_at": "2021-11-28T01:36:44.414000Z",
"spacegroup": 15
},
{
"id": "mp-1217853",
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"structure_string": "Sr1 Zr1 Cd1 H8 C8 O22\n1.0\n8.038961 4.390708 0.000000\n-8.038961 4.390708 0.000000\n0.000000 4.367226 8.074617\nSr Zr Cd H C O\n1 1 1 8 8 22\ndirect\n0.498783 0.501217 0.000000 Sr\n0.250281 0.749719 0.500000 Zr\n0.999827 0.000173 0.000000 Cd\n0.485992 0.268422 0.780502 H\n0.051668 0.269534 0.217881 H\n0.730466 0.948332 0.782119 H\n0.731578 0.514008 0.219498 H\n0.712252 0.425471 0.713254 H\n0.140666 0.427325 0.286050 H\n0.572675 0.859334 0.713950 H\n0.574529 0.287748 0.286746 H\n0.214078 0.444673 0.770125 C\n0.215277 0.984136 0.230236 C\n0.555327 0.785922 0.229875 C\n0.015864 0.784723 0.769764 C\n0.049705 0.324740 0.723426 C\n0.049589 0.773462 0.275215 C\n0.675260 0.950295 0.276574 C\n0.226538 0.950411 0.724785 C\n0.237556 0.362663 0.879993 O\n0.241128 0.117497 0.122329 O\n0.637337 0.762444 0.120007 O\n0.882503 0.758872 0.877671 O\n0.749021 0.250979 0.500000 O\n0.940304 0.144338 0.795753 O\n0.942872 0.736542 0.201460 O\n0.855662 0.059696 0.204247 O\n0.263458 0.057128 0.798540 O\n0.588170 0.384425 0.785522 O\n0.172580 0.381273 0.208201 O\n0.618727 0.827420 0.791799 O\n0.615575 0.411830 0.214478 O\n0.314880 0.627482 0.688405 O\n0.316652 0.002950 0.311777 O\n0.372518 0.685120 0.311595 O\n0.997050 0.683348 0.688223 O\n0.039686 0.425745 0.611648 O\n0.038334 0.651910 0.387838 O\n0.574255 0.960314 0.388352 O\n0.348090 0.961666 0.612162 O\n0.500287 0.499713 0.500000 O\n",
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"formula_full": "Sr1 Zr1 Cd1 H8 C8 O22",
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"spacegroup": 5
},
{
"id": "mp-1208597",
"created_at": "2022-09-04T14:40:17.577635Z",
"structure_string": "Sr2 Yb2 Al6 Si2 N8 O6\n1.0\n3.069932 -5.317279 0.000000\n3.069932 5.317279 0.000000\n0.000000 0.000000 10.174349\nSr Yb Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.557382 Sr\n0.333333 0.666667 0.057382 Sr\n0.666667 0.333333 0.925355 Yb\n0.333333 0.666667 0.425355 Yb\n0.165410 0.330820 0.740741 Al\n0.165410 0.834590 0.740741 Al\n0.834590 0.669180 0.240741 Al\n0.669180 0.834590 0.740741 Al\n0.834590 0.165410 0.240741 Al\n0.330820 0.165410 0.240741 Al\n0.000000 0.000000 0.000537 Si\n0.000000 0.000000 0.500537 Si\n0.150983 0.301965 0.559717 N\n0.150983 0.849017 0.559717 N\n0.849017 0.698035 0.059717 N\n0.698035 0.849017 0.559717 N\n0.849017 0.150983 0.059717 N\n0.301965 0.150983 0.059717 N\n0.000000 0.000000 0.821639 N\n0.000000 0.000000 0.321639 N\n0.488770 0.977540 0.791051 O\n0.488770 0.511230 0.791051 O\n0.511230 0.022460 0.291051 O\n0.022460 0.511230 0.791051 O\n0.511230 0.488770 0.291051 O\n0.977540 0.488770 0.291051 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Al-N-O-Si-Sr-Yb",
"density": 4.736325107613298,
"density_atomic": 0.07827417830717698,
"volume": 332.16573539700835,
"volume_molar": 7.693649285421919,
"formula_full": "Sr2 Yb2 Al6 Si2 N8 O6",
"formula_reduced": "SrYbAl3SiN4O3",
"formula_anonymous": "ABCD3E3F4",
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"updated_at": "2021-11-28T01:34:53.789000Z",
"spacegroup": 186
},
{
"id": "mp-1173142",
"created_at": "2022-09-04T14:42:41.794435Z",
"structure_string": "Sr2 Yb2 Al4 Si4 N10 O4\n1.0\n6.048015 0.007541 -0.014269\n-3.017776 5.359178 0.045012\n-0.021840 0.040720 10.039617\nSr Yb Al Si N O\n2 2 4 4 10 4\ndirect\n0.342715 0.665351 0.230431 Sr\n0.678426 0.358197 0.755722 Sr\n0.328656 0.659388 0.873191 Yb\n0.659506 0.330135 0.374432 Yb\n0.167021 0.835590 0.558197 Al\n0.169400 0.338676 0.558709 Al\n0.674266 0.833358 0.559556 Al\n0.833495 0.663427 0.063468 Al\n0.007464 0.011236 0.800657 Si\n0.999722 0.000003 0.297066 Si\n0.339595 0.162771 0.061347 Si\n0.830059 0.174837 0.060321 Si\n0.124690 0.825611 0.741320 N\n0.007907 0.010743 0.475530 N\n0.148784 0.304024 0.739729 N\n0.299516 0.145957 0.230707 N\n0.705204 0.815096 0.743546 N\n0.811384 0.701625 0.243350 N\n0.517922 0.032705 0.004955 N\n0.994613 0.485996 0.026989 N\n0.828395 0.133320 0.232239 N\n0.009472 0.015443 0.986438 N\n0.031081 0.522282 0.498572 O\n0.497759 0.988377 0.519549 O\n0.493336 0.517122 0.506145 O\n0.499613 0.468727 0.011955 O\n",
"nsites": 26,
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"elements": [
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"O"
],
"chemical_system": "Al-N-O-Si-Sr-Yb",
"density": 4.822391558851635,
"density_atomic": 0.07984634282467283,
"volume": 325.62543355418273,
"volume_molar": 7.5421622919204445,
"formula_full": "Sr2 Yb2 Al4 Si4 N10 O4",
"formula_reduced": "SrYbAl2Si2N5O2",
"formula_anonymous": "ABC2D2E2F5",
"energy": -194.98708259,
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"updated_at": "2021-11-28T01:35:57.267000Z",
"spacegroup": 1
},
{
"id": "mp-1218790",
"created_at": "2022-09-04T14:39:30.117172Z",
"structure_string": "Sr4 Y2 Ga1 Cu5 Pb4 O16\n1.0\n2.731169 16.034380 0.000000\n-2.731169 16.034380 0.000000\n0.000000 0.875474 5.416548\nSr Y Ga Cu Pb O\n4 2 1 5 4 16\ndirect\n0.890403 0.890403 0.107018 Sr\n0.390435 0.390435 0.607269 Sr\n0.609538 0.609538 0.392979 Sr\n0.109465 0.109465 0.893541 Sr\n0.498523 0.498523 0.501850 Y\n0.998509 0.998509 0.001429 Y\n0.058372 0.058372 0.442094 Ga\n0.749848 0.749848 0.249724 Cu\n0.249843 0.249843 0.752022 Cu\n0.948509 0.948509 0.551143 Cu\n0.449091 0.449091 0.050683 Cu\n0.552788 0.552788 0.947472 Cu\n0.305688 0.305688 0.200265 Pb\n0.805966 0.805966 0.698066 Pb\n0.193672 0.193672 0.298216 Pb\n0.694504 0.694504 0.801816 Pb\n0.373477 0.373477 0.121678 O\n0.874024 0.874024 0.621708 O\n0.121079 0.121079 0.382100 O\n0.625886 0.625886 0.878540 O\n0.203729 0.703754 0.295530 O\n0.702972 0.204523 0.796360 O\n0.802986 0.290281 0.210463 O\n0.289756 0.803632 0.696480 O\n0.803632 0.289756 0.696480 O\n0.290281 0.802986 0.210463 O\n0.204523 0.702972 0.796360 O\n0.703754 0.203729 0.295530 O\n0.807615 0.807615 0.142992 O\n0.307521 0.307521 0.641406 O\n0.691795 0.691795 0.355092 O\n0.191814 0.191814 0.863228 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cu-Ga-O-Pb-Sr-Y",
"density": 7.002319700465048,
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"volume": 474.40945711660584,
"volume_molar": 8.928001651973076,
"formula_full": "Sr4 Y2 Ga1 Cu5 Pb4 O16",
"formula_reduced": "Sr4Y2GaCu5(PbO4)4",
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"updated_at": "2021-11-28T01:34:29.591000Z",
"spacegroup": 8
}
]
}