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{
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{
"id": "mp-772051",
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"structure_string": "Li6 Cu2 Si2 C2 O14\n1.0\n6.368801 0.000000 0.000000\n0.000000 4.951336 0.000000\n0.000000 0.511387 8.395553\nLi Cu Si C O\n6 2 2 2 14\ndirect\n0.750000 0.241007 0.893590 Li\n0.979761 0.770735 0.720608 Li\n0.520239 0.770735 0.720608 Li\n0.479761 0.229265 0.279392 Li\n0.020239 0.229265 0.279392 Li\n0.250000 0.758993 0.106410 Li\n0.250000 0.201248 0.667073 Cu\n0.750000 0.798752 0.332927 Cu\n0.750000 0.293016 0.579160 Si\n0.250000 0.706984 0.420840 Si\n0.250000 0.279170 0.964170 C\n0.750000 0.720830 0.035830 C\n0.750000 0.665047 0.887848 O\n0.250000 0.033114 0.921007 O\n0.250000 0.473554 0.853798 O\n0.944223 0.187943 0.696899 O\n0.555777 0.187943 0.696899 O\n0.750000 0.627816 0.554637 O\n0.250000 0.823307 0.598093 O\n0.750000 0.176693 0.401907 O\n0.250000 0.372184 0.445363 O\n0.444223 0.812057 0.303101 O\n0.055777 0.812057 0.303101 O\n0.750000 0.526446 0.146202 O\n0.750000 0.966886 0.078993 O\n0.250000 0.334953 0.112152 O\n",
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{
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"updated_at": "2021-11-28T01:35:11.260000Z",
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},
{
"id": "mp-1184204",
"created_at": "2022-09-04T14:40:58.585565Z",
"structure_string": "Er1 Ta1 O3\n1.0\n4.022902 0.000000 0.000000\n0.000000 4.022902 0.000000\n0.000000 0.000000 4.022902\nEr Ta O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 10.105336456427127,
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"volume": 65.10560203138375,
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"formula_full": "Er1 Ta1 O3",
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"updated_at": "2021-11-28T01:35:10.285000Z",
"spacegroup": 221
},
{
"id": "mp-755496",
"created_at": "2022-09-04T14:40:58.556236Z",
"structure_string": "Li4 Ni3 Sn1 O8\n1.0\n10.339717 -0.004724 0.018722\n8.640223 5.698761 0.016944\n13.815500 4.143900 2.582139\nLi Ni Sn O\n4 3 1 8\ndirect\n0.999951 0.999942 0.500066 Li\n0.999935 0.499925 0.500088 Li\n0.499931 0.999929 0.500088 Li\n0.499978 0.499972 0.500030 Li\n0.000213 0.500152 0.999757 Ni\n0.500102 0.000183 0.999801 Ni\n0.499855 0.499875 0.000168 Ni\n0.000333 0.000340 0.999574 Sn\n0.992251 0.994170 0.274023 O\n0.007463 0.504890 0.244759 O\n0.504067 0.001495 0.248676 O\n0.007581 0.005661 0.726216 O\n0.502380 0.503073 0.251404 O\n0.992450 0.495106 0.755312 O\n0.495931 0.998412 0.751396 O\n0.497580 0.496874 0.748640 O\n",
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"updated_at": "2021-11-28T01:34:57.714000Z",
"spacegroup": 166
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{
"id": "mp-770841",
"created_at": "2022-09-04T14:40:58.567652Z",
"structure_string": "Li5 Cu5 Ni2 O12\n1.0\n4.215710 2.701996 0.000000\n-4.215710 2.701996 0.000000\n0.000000 0.560601 9.479179\nLi Cu Ni O\n5 5 2 12\ndirect\n0.840638 0.664723 0.257902 Li\n0.668229 0.847510 0.744166 Li\n0.335277 0.159362 0.742098 Li\n0.152490 0.331771 0.255834 Li\n0.082060 0.917940 0.500000 Li\n0.920090 0.079910 0.000000 Cu\n0.002825 0.507610 0.747851 Cu\n0.492390 0.997175 0.252149 Cu\n0.581329 0.418671 0.000000 Cu\n0.416600 0.583400 0.500000 Cu\n0.752520 0.247480 0.500000 Ni\n0.251251 0.748749 0.000000 Ni\n0.006017 0.205987 0.631816 O\n0.794013 0.993983 0.368184 O\n0.923706 0.422100 0.095592 O\n0.577900 0.076294 0.904408 O\n0.694652 0.512177 0.622580 O\n0.487823 0.305348 0.377420 O\n0.502485 0.686992 0.126844 O\n0.313008 0.497515 0.873156 O\n0.432392 0.920032 0.597331 O\n0.079968 0.567608 0.402669 O\n0.189661 0.997328 0.129111 O\n0.002672 0.810339 0.870889 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.088962978185894,
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"volume": 215.95146257833673,
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"formula_full": "Li5 Cu5 Ni2 O12",
"formula_reduced": "Li5Cu5(NiO6)2",
"formula_anonymous": "A2B5C5D12",
"energy": -131.82272308,
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{
"id": "mp-1223608",
"created_at": "2022-09-04T14:40:37.930828Z",
"structure_string": "Mn2 Fe3 Cu10 Sn5 S20\n1.0\n5.528228 0.000000 0.000000\n0.000000 0.000000 10.895521\n-2.764114 -13.850420 5.447760\nMn Fe Cu Sn S\n2 3 10 5 20\ndirect\n0.799951 0.200049 0.599902 Mn\n0.400049 0.599951 0.800098 Mn\n0.000291 0.999709 0.000582 Fe\n0.600000 0.400000 0.200000 Fe\n0.199709 0.800291 0.399418 Fe\n0.501630 0.247377 0.000857 Cu\n0.296827 0.451757 0.598756 Cu\n0.903173 0.850513 0.801244 Cu\n0.100000 0.651300 0.200000 Cu\n0.698370 0.048234 0.399143 Cu\n0.898071 0.348243 0.801244 Cu\n0.700773 0.552623 0.399143 Cu\n0.301929 0.949487 0.598756 Cu\n0.499227 0.751766 0.000857 Cu\n0.100000 0.148700 0.200000 Cu\n0.400843 0.099157 0.801686 Sn\n0.198877 0.301123 0.397753 Sn\n0.799157 0.700843 0.598314 Sn\n0.001123 0.498877 0.002247 Sn\n0.600000 0.900000 0.200000 Sn\n0.206038 0.416280 0.898004 S\n0.814144 0.821123 0.093402 S\n0.413408 0.221459 0.292978 S\n0.012721 0.622106 0.492581 S\n0.605760 0.016235 0.697103 S\n0.786592 0.314437 0.107022 S\n0.385856 0.714525 0.306598 S\n0.993962 0.114283 0.501996 S\n0.594240 0.513338 0.702897 S\n0.187279 0.914686 0.907419 S\n0.091343 0.286662 0.697103 S\n0.691966 0.685717 0.898004 S\n0.279258 0.085475 0.093402 S\n0.879570 0.485563 0.292978 S\n0.479860 0.885314 0.492581 S\n0.720140 0.177894 0.907419 S\n0.320430 0.578541 0.107022 S\n0.920742 0.978877 0.306598 S\n0.508034 0.383720 0.501996 S\n0.108657 0.783765 0.702897 S\n",
"nsites": 40,
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],
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"volume": 834.2512989232059,
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"formula_full": "Mn2 Fe3 Cu10 Sn5 S20",
"formula_reduced": "Mn2Fe3Cu10(SnS4)5",
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"spacegroup": 23
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{
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"created_at": "2022-09-04T14:41:16.508765Z",
"structure_string": "Pr4 Ni4 Sn4\n1.0\n4.651226 0.000000 0.000000\n0.000000 7.497578 0.000000\n0.000000 0.000000 7.620143\nPr Ni Sn\n4 4 4\ndirect\n0.250000 0.807281 0.474069 Pr\n0.750000 0.192719 0.525931 Pr\n0.750000 0.307281 0.025931 Pr\n0.250000 0.692719 0.974069 Pr\n0.750000 0.578184 0.320390 Ni\n0.750000 0.921816 0.820390 Ni\n0.250000 0.078184 0.179610 Ni\n0.250000 0.421816 0.679610 Ni\n0.750000 0.596283 0.683196 Sn\n0.750000 0.903717 0.183196 Sn\n0.250000 0.096283 0.816804 Sn\n0.250000 0.403717 0.316804 Sn\n",
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{
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"structure_string": "Pu1 Sb1 Pd2\n1.0\n0.000000 3.414912 3.414912\n3.414912 0.000000 3.414912\n3.414912 3.414912 0.000000\nPu Sb Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Sb\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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{
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"structure_string": "Ce10 Si6\n1.0\n0.000000 0.000000 -5.971544\n-4.437575 -7.686105 0.000000\n-4.398450 7.663516 0.000000\nCe Si\n10 6\ndirect\n0.500002 0.333065 0.666176 Ce\n0.500002 0.666889 0.333824 Ce\n0.000002 0.666935 0.333824 Ce\n0.000002 0.333111 0.666176 Ce\n0.749953 0.261102 0.000000 Ce\n0.750012 0.739171 0.738732 Ce\n0.750012 0.000440 0.261268 Ce\n0.249953 0.738898 0.000000 Ce\n0.250012 0.260829 0.261268 Ce\n0.250012 0.999560 0.738732 Ce\n0.749972 0.616388 0.000000 Si\n0.750023 0.383589 0.383661 Si\n0.750023 0.999929 0.616339 Si\n0.249972 0.383612 0.000000 Si\n0.250023 0.616411 0.616339 Si\n0.250023 0.000071 0.383661 Si\n",
"nsites": 16,
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"volume": 404.95652743502217,
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"formula_full": "Ce10 Si6",
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{
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"structure_string": "Ca1 In1 Pd2\n1.0\n0.000000 3.401416 3.401416\n3.401416 0.000000 3.401416\n3.401416 3.401416 0.000000\nCa In Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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{
"id": "mp-1222686",
"created_at": "2022-09-04T14:41:19.381622Z",
"structure_string": "Li1 Cu1 Ru2 Rh2 O8\n1.0\n-2.830189 3.131141 4.467422\n2.830189 -3.131141 4.467422\n2.830189 3.131141 -4.467422\nLi Cu Ru Rh O\n1 1 2 2 8\ndirect\n0.379910 0.379910 0.000000 Li\n0.131963 0.631963 0.500000 Cu\n0.750020 0.027241 0.277221 Ru\n0.750020 0.472799 0.722779 Ru\n0.751609 0.998932 0.752677 Rh\n0.246255 0.998932 0.247323 Rh\n0.982797 0.766308 0.216489 O\n0.549818 0.766308 0.783511 O\n0.978388 0.739171 0.760784 O\n0.978388 0.217604 0.239216 O\n0.482014 0.230870 0.251144 O\n0.979727 0.230870 0.748856 O\n0.519545 0.250187 0.730642 O\n0.519545 0.788903 0.269358 O\n",
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{
"id": "mp-1075851",
"created_at": "2022-09-04T14:41:16.471666Z",
"structure_string": "Mg6 Si4\n1.0\n4.446018 0.000000 0.000000\n-1.349120 5.320499 0.000000\n-0.255834 -1.487979 8.645108\nMg Si\n6 4\ndirect\n0.654711 0.797873 0.046155 Mg\n0.345289 0.202127 0.953845 Mg\n0.900789 0.503065 0.767691 Mg\n0.099211 0.496935 0.232309 Mg\n0.281770 0.101783 0.609495 Mg\n0.718230 0.898217 0.390505 Mg\n0.391257 0.620357 0.600875 Si\n0.608743 0.379643 0.399125 Si\n0.759265 0.977185 0.768919 Si\n0.240735 0.022815 0.231081 Si\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.0963521149868165,
"density_atomic": 0.04889967743727858,
"volume": 204.50032646588625,
"volume_molar": 12.315297514435203,
"formula_full": "Mg6 Si4",
"formula_reduced": "Mg3Si2",
"formula_anonymous": "A2B3",
"energy": -30.41854932,
"energy_per_atom": -3.041854932,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.702549320000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.841000Z",
"spacegroup": 2
}
]
}