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{
"id": "mp-1080375",
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"structure_string": "Ce24 Se48\n1.0\n18.118078 0.000000 0.000000\n0.000000 18.118078 0.000000\n0.000000 0.000000 18.118078\nCe Se\n24 48\ndirect\n0.637433 0.250000 0.137433 Ce\n0.750000 0.862567 0.637433 Ce\n0.137433 0.362567 0.750000 Ce\n0.362567 0.750000 0.862567 Ce\n0.250000 0.137433 0.362567 Ce\n0.862567 0.637433 0.250000 Ce\n0.637433 0.750000 0.862567 Ce\n0.750000 0.137433 0.362567 Ce\n0.137433 0.637433 0.250000 Ce\n0.362567 0.250000 0.137433 Ce\n0.250000 0.862567 0.637433 Ce\n0.862567 0.362567 0.750000 Ce\n0.362567 0.750000 0.137433 Ce\n0.250000 0.137433 0.637433 Ce\n0.862567 0.637433 0.750000 Ce\n0.637433 0.250000 0.862567 Ce\n0.750000 0.862567 0.362567 Ce\n0.137433 0.362567 0.250000 Ce\n0.362567 0.250000 0.862567 Ce\n0.250000 0.862567 0.362567 Ce\n0.862567 0.362567 0.250000 Ce\n0.637433 0.750000 0.137433 Ce\n0.750000 0.137433 0.637433 Ce\n0.137433 0.637433 0.750000 Ce\n0.750000 0.349614 0.150386 Se\n0.650386 0.849614 0.750000 Se\n0.150386 0.250000 0.650386 Se\n0.250000 0.650386 0.849614 Se\n0.349614 0.150386 0.250000 Se\n0.849614 0.750000 0.349614 Se\n0.750000 0.650386 0.849614 Se\n0.650386 0.150386 0.250000 Se\n0.150386 0.750000 0.349614 Se\n0.250000 0.349614 0.150386 Se\n0.349614 0.849614 0.750000 Se\n0.849614 0.250000 0.650386 Se\n0.250000 0.650386 0.150386 Se\n0.349614 0.150386 0.750000 Se\n0.849614 0.750000 0.650386 Se\n0.750000 0.349614 0.849614 Se\n0.650386 0.849614 0.250000 Se\n0.150386 0.250000 0.349614 Se\n0.250000 0.349614 0.849614 Se\n0.349614 0.849614 0.250000 Se\n0.849614 0.250000 0.349614 Se\n0.750000 0.650386 0.150386 Se\n0.650386 0.150386 0.750000 Se\n0.150386 0.750000 0.650386 Se\n0.149369 0.500000 0.311834 Se\n0.500000 0.688166 0.149369 Se\n0.311834 0.850631 0.500000 Se\n0.850631 0.500000 0.688166 Se\n0.500000 0.311834 0.850631 Se\n0.688166 0.149369 0.500000 Se\n0.149369 0.500000 0.688166 Se\n0.311834 0.149369 0.500000 Se\n0.850631 0.500000 0.311834 Se\n0.688166 0.850631 0.500000 Se\n0.500000 0.311834 0.149369 Se\n0.500000 0.688166 0.850631 Se\n0.649369 0.811834 -0.000000 Se\n0.000000 0.649369 0.188166 Se\n0.811834 -0.000000 0.350631 Se\n0.350631 0.188166 -0.000000 Se\n0.000000 0.350631 0.811834 Se\n0.188166 0.000000 0.649369 Se\n0.649369 0.188166 -0.000000 Se\n0.811834 0.000000 0.649369 Se\n0.350631 0.811834 -0.000000 Se\n0.188166 -0.000000 0.350631 Se\n0.000000 0.649369 0.811834 Se\n0.000000 0.350631 0.188166 Se\n",
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"formula_full": "Ce24 Se48",
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"spacegroup": 223
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{
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"structure_string": "Ga2 F6\n1.0\n4.659763 -2.544844 0.000000\n4.659763 2.544844 0.000000\n3.269943 0.000000 4.182952\nGa F\n2 6\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.641023 0.250000 0.858977 F\n0.858977 0.641023 0.250000 F\n0.750000 0.141023 0.358977 F\n0.141023 0.358977 0.750000 F\n0.358977 0.750000 0.141023 F\n0.250000 0.858977 0.641023 F\n",
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{
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{
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"structure_string": "Li6 Ti4 V6 O20\n1.0\n-1.028095 5.040319 -0.127536\n-6.537846 -2.947040 7.213009\n2.863206 1.905968 7.330895\nLi Ti V O\n6 4 6 20\ndirect\n0.999968 0.000002 0.500001 Li\n0.499966 0.500003 0.000010 Li\n0.604476 0.088959 0.306925 Li\n0.104040 0.589099 0.806818 Li\n0.395463 0.911036 0.693077 Li\n0.895896 0.410901 0.193230 Li\n0.312675 0.286719 0.400979 Ti\n0.811656 0.786874 0.900327 Ti\n0.687323 0.713279 0.599038 Ti\n0.188298 0.213129 0.099664 Ti\n0.999970 0.499963 0.499998 V\n0.069041 0.105323 0.793648 V\n0.930915 0.894694 0.206345 V\n0.500075 0.999900 0.000031 V\n0.569238 0.605426 0.293087 V\n0.430883 0.394587 0.706896 V\n0.632459 0.407798 0.448175 O\n0.132381 0.908022 0.947852 O\n0.367640 0.592232 0.551822 O\n0.867566 0.091985 0.052159 O\n0.993107 0.209774 0.314600 O\n0.492623 0.709990 0.814214 O\n0.006867 0.790245 0.685410 O\n0.507357 0.290013 0.185785 O\n0.095928 0.310436 0.629580 O\n0.595460 0.810424 0.129259 O\n0.904187 0.689608 0.370377 O\n0.404500 0.189558 0.870765 O\n0.271852 0.012268 0.216286 O\n0.771954 0.512471 0.715975 O\n0.728092 0.987733 0.783735 O\n0.228146 0.487554 0.283976 O\n0.299708 0.104150 0.561967 O\n0.799386 0.604332 0.061705 O\n0.700259 0.895854 0.438024 O\n0.200646 0.395657 0.938263 O\n",
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{
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"created_at": "2022-09-04T14:43:21.708179Z",
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{
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"structure_string": "K1 Ba1 La1 Mn1 O6\n1.0\n-0.000000 -4.282862 -4.282862\n4.282862 0.000000 -4.282862\n4.282862 -4.282862 0.000000\nK Ba La Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ba\n0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 Mn\n0.724636 0.275364 0.275364 O\n0.275364 0.724636 0.724636 O\n0.724636 0.275364 0.724636 O\n0.275364 0.724636 0.275364 O\n0.724636 0.724636 0.275364 O\n0.275364 0.275364 0.724636 O\n",
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{
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{
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{
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{
"id": "mp-676541",
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"structure_string": "Na4 Cr13 Se23\n1.0\n1.842217 12.957532 0.000000\n-1.842217 12.957532 0.000000\n0.000000 1.507397 18.820669\nNa Cr Se\n4 13 23\ndirect\n0.499121 0.499121 0.722569 Na\n0.499176 0.499176 0.394679 Na\n0.998804 0.998804 0.222500 Na\n0.496563 0.496563 0.051061 Na\n0.745263 0.745263 0.913514 Cr\n0.866112 0.866112 0.900537 Cr\n0.137826 0.137826 0.767139 Cr\n0.360751 0.360751 0.742611 Cr\n0.632678 0.632678 0.600319 Cr\n0.749702 0.749702 0.583958 Cr\n0.867002 0.867002 0.565240 Cr\n0.138643 0.138643 0.426125 Cr\n0.360532 0.360532 0.405089 Cr\n0.638988 0.638988 0.260903 Cr\n0.859450 0.859450 0.238177 Cr\n0.143856 0.143856 0.098518 Cr\n0.360570 0.360570 0.074167 Cr\n0.305436 0.305436 0.965399 Se\n0.584541 0.584541 0.819657 Se\n0.806070 0.806070 0.800663 Se\n0.083107 0.083107 0.659705 Se\n0.193582 0.193582 0.871006 Se\n0.305954 0.305954 0.632080 Se\n0.417743 0.417743 0.842884 Se\n0.584865 0.584865 0.490862 Se\n0.692041 0.692041 0.700212 Se\n0.806525 0.806525 0.465801 Se\n0.913384 0.913384 0.677784 Se\n0.082351 0.082351 0.323297 Se\n0.193610 0.193610 0.534022 Se\n0.307831 0.307831 0.299304 Se\n0.418017 0.418017 0.509671 Se\n0.581629 0.581629 0.147122 Se\n0.691479 0.691479 0.364839 Se\n0.807686 0.807686 0.132802 Se\n0.915852 0.915852 0.344532 Se\n0.192394 0.192394 0.202560 Se\n0.416853 0.416853 0.176239 Se\n0.689194 0.689194 0.034468 Se\n0.916276 0.916276 0.008935 Se\n",
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{
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"created_at": "2022-09-04T14:43:21.724473Z",
"structure_string": "V18 C15\n1.0\n2.552585 -4.421206 0.000000\n2.552585 4.421206 0.000000\n0.000000 0.000000 14.367437\nV C\n18 15\ndirect\n0.778544 0.529025 0.414771 V\n0.750481 0.221456 0.081438 V\n0.470975 0.249519 0.748104 V\n0.750481 0.529025 0.918562 V\n0.778544 0.249519 0.585229 V\n0.470975 0.221456 0.251896 V\n0.110514 0.527942 0.748764 V\n0.472058 0.582571 0.082098 V\n0.417429 0.889486 0.415431 V\n0.472058 0.889486 0.917902 V\n0.417429 0.527942 0.584569 V\n0.110514 0.582571 0.251236 V\n0.135744 0.888929 0.590211 V\n0.111071 0.246815 0.923545 V\n0.753185 0.864256 0.256878 V\n0.111071 0.864256 0.076455 V\n0.753185 0.888929 0.743122 V\n0.135744 0.246815 0.409789 V\n0.438802 0.219401 0.000000 C\n0.780599 0.561198 0.666667 C\n0.780599 0.219401 0.333333 C\n0.111366 0.555683 0.000000 C\n0.444317 0.888634 0.666667 C\n0.444317 0.555683 0.333333 C\n0.784612 0.892306 0.000000 C\n0.107694 0.215388 0.666667 C\n0.107694 0.892306 0.333333 C\n0.441726 0.220863 0.500000 C\n0.779137 0.558274 0.166667 C\n0.779137 0.220863 0.833333 C\n0.109129 0.554565 0.500000 C\n0.445435 0.890871 0.166667 C\n0.445435 0.554565 0.833333 C\n",
"nsites": 33,
"nelements": 2,
"elements": [
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],
"chemical_system": "C-V",
"density": 5.617822598145288,
"density_atomic": 0.10176154198747436,
"volume": 324.287538843131,
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"formula_full": "V18 C15",
"formula_reduced": "V6C5",
"formula_anonymous": "A5B6",
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"updated_at": "2021-11-28T01:36:14.341000Z",
"spacegroup": 151
},
{
"id": "mp-767427",
"created_at": "2022-09-04T14:43:21.746250Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.284796 0.000000 0.000000\n-0.025501 9.079285 0.000000\n-2.445910 -4.509685 10.134116\nLi Fe B O\n4 8 8 24\ndirect\n0.171130 0.838182 0.658747 Li\n0.608671 0.950966 0.915128 Li\n0.934516 0.569172 0.166547 Li\n0.671427 0.343609 0.657996 Li\n0.406220 0.729936 0.131350 Fe\n0.096754 0.768022 0.882936 Fe\n0.840913 0.858695 0.376736 Fe\n0.650215 0.655276 0.622047 Fe\n0.349917 0.350667 0.368510 Fe\n0.155246 0.155464 0.632744 Fe\n0.903170 0.218117 0.134501 Fe\n0.602315 0.284659 0.888040 Fe\n0.641190 0.988881 0.628558 B\n0.890116 0.888727 0.123189 B\n0.154330 0.481084 0.627879 B\n0.403654 0.402578 0.133124 B\n0.850432 0.518190 0.376195 B\n0.599546 0.610987 0.870371 B\n0.354251 0.025434 0.385024 B\n0.090811 0.095693 0.870296 B\n0.113590 0.854018 0.074615 O\n0.474365 0.883536 0.345086 O\n0.214566 0.955987 0.860163 O\n0.515854 0.863643 0.636294 O\n0.882215 0.971788 0.589984 O\n0.816301 0.787661 0.180982 O\n0.268111 0.528265 0.129794 O\n0.056546 0.633319 0.671257 O\n0.717403 0.727032 0.839159 O\n0.626758 0.519396 0.420692 O\n0.940966 0.653177 0.364849 O\n0.381290 0.652725 0.920856 O\n0.643948 0.380598 0.096223 O\n0.384185 0.462852 0.585420 O\n0.303169 0.291675 0.173777 O\n0.982430 0.381082 0.343926 O\n0.698390 0.468753 0.851235 O\n0.201375 0.197773 0.825323 O\n0.129256 0.025484 0.433513 O\n0.453485 0.160327 0.381478 O\n0.023747 0.351166 0.631480 O\n0.745966 0.005925 0.109073 O\n0.539125 0.138291 0.658633 O\n0.865884 0.123153 0.915150 O\n",
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.227112127021205,
"density_atomic": 0.09048715396667584,
"volume": 486.25686709302516,
"volume_molar": 6.655243861706386,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
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"updated_at": "2021-11-28T01:36:16.396000Z",
"spacegroup": 1
}
]
}