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{
"id": "mp-1520009",
"created_at": "2022-09-04T14:39:07.153792Z",
"structure_string": "Sr2 Ca2 La2 Sb2 O12\n1.0\n5.863379 0.007031 -0.024518\n-0.006016 6.034155 -0.001719\n-0.056838 -0.019553 8.449478\nSr Ca La Sb O\n2 2 2 2 12\ndirect\n0.512069 0.550718 0.250432 Sr\n0.487931 0.449282 0.749568 Sr\n0.985870 0.047729 0.253044 Ca\n0.014130 0.952271 0.746956 Ca\n-0.000000 0.500000 -0.000000 La\n0.500000 -0.000000 0.500000 La\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.221868 0.178024 0.936091 O\n0.279142 0.682450 0.547324 O\n0.778132 0.821976 0.063909 O\n0.720858 0.317550 0.452676 O\n0.325403 0.721814 0.942758 O\n0.169273 0.217197 0.563806 O\n0.674597 0.278186 0.057242 O\n0.830727 0.782803 0.436194 O\n0.378942 0.967750 0.225333 O\n0.096133 0.442538 0.273608 O\n0.621058 0.032250 0.774667 O\n0.903867 0.557462 0.726392 O\n",
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},
{
"id": "mp-1208879",
"created_at": "2022-09-04T14:39:08.159223Z",
"structure_string": "Sn4 I4 Br4\n1.0\n4.440328 0.000000 0.000000\n0.000000 8.916859 0.000000\n0.000000 0.000000 11.599044\nSn I Br\n4 4 4\ndirect\n0.250000 0.622228 0.647130 Sn\n0.750000 0.377772 0.352870 Sn\n0.750000 0.877772 0.147130 Sn\n0.250000 0.122228 0.852870 Sn\n0.250000 0.510572 0.194227 I\n0.750000 0.489428 0.805773 I\n0.750000 0.989428 0.694227 I\n0.250000 0.010572 0.305773 I\n0.250000 0.837641 0.957259 Br\n0.750000 0.162359 0.042741 Br\n0.750000 0.662359 0.457259 Br\n0.250000 0.337641 0.542741 Br\n",
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"formula_full": "Sn4 I4 Br4",
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"updated_at": "2021-11-28T01:34:26.498000Z",
"spacegroup": 62
},
{
"id": "mp-7958",
"created_at": "2022-09-04T14:39:07.154236Z",
"structure_string": "K1 La1 O2\n1.0\n6.387740 -1.866281 0.000000\n6.387740 1.866281 0.000000\n5.842477 0.000000 3.186173\nK La O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 La\n0.769774 0.769774 0.769774 O\n0.230226 0.230226 0.230226 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.590395371184826,
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"volume": 75.96676176531473,
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"formula_full": "K1 La1 O2",
"formula_reduced": "KLaO2",
"formula_anonymous": "ABC2",
"energy": -27.98155048,
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"updated_at": "2021-11-28T01:34:30.769000Z",
"spacegroup": 166
},
{
"id": "mp-1521652",
"created_at": "2022-09-04T14:39:08.161701Z",
"structure_string": "Ba1 Na1 Pr1 Sb1 O6\n1.0\n-0.000000 -4.339917 -4.339917\n4.339917 -0.000000 -4.339917\n4.339917 -4.339917 -0.000000\nBa Na Pr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n-0.000000 -0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n0.730537 0.269463 0.269463 O\n0.269463 0.730537 0.730537 O\n0.730537 0.269463 0.730537 O\n0.269463 0.730537 0.269463 O\n0.730537 0.730537 0.269463 O\n0.269463 0.269463 0.730537 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.06116820454281575,
"volume": 163.48362805058838,
"volume_molar": 9.845214200761275,
"formula_full": "Ba1 Na1 Pr1 Sb1 O6",
"formula_reduced": "BaNaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -67.20785656999999,
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"updated_at": "2021-11-28T01:34:31.389000Z",
"spacegroup": 216
},
{
"id": "mp-1198167",
"created_at": "2022-09-04T14:39:07.155305Z",
"structure_string": "Na16 H112 C8 O80\n1.0\n-0.000000 0.000000 7.065866\n14.638410 0.000000 -0.000000\n0.000000 19.429259 0.000000\nNa H C O\n16 112 8 80\ndirect\n0.448015 0.011414 0.228496 Na\n0.551985 0.511414 0.271504 Na\n0.051985 0.988586 0.728496 Na\n0.948015 0.488586 0.771504 Na\n0.551985 0.988586 0.771504 Na\n0.448015 0.488586 0.728496 Na\n0.948015 0.011414 0.271504 Na\n0.051985 0.511414 0.228496 Na\n0.147594 0.948007 0.055321 Na\n0.852406 0.448007 0.444679 Na\n0.352406 0.051993 0.555321 Na\n0.647594 0.551993 0.944679 Na\n0.852406 0.051993 0.944679 Na\n0.147594 0.551993 0.555321 Na\n0.647594 0.948007 0.444679 Na\n0.352406 0.448007 0.055321 Na\n0.509404 0.038151 0.077333 H\n0.490596 0.538151 0.422667 H\n0.990596 0.961849 0.577333 H\n0.009404 0.461849 0.922667 H\n0.490596 0.961849 0.922667 H\n0.509404 0.461849 0.577333 H\n0.009404 0.038151 0.422667 H\n0.990596 0.538151 0.077333 H\n0.509477 0.932065 0.097136 H\n0.490523 0.432065 0.402864 H\n0.990523 0.067935 0.597136 H\n0.009477 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0.213844 H\n0.226927 0.847121 0.286156 H\n0.726927 0.652879 0.713844 H\n0.273073 0.152879 0.786156 H\n0.231532 0.769400 0.124281 H\n0.768468 0.269400 0.375719 H\n0.268468 0.230600 0.624281 H\n0.731532 0.730600 0.875719 H\n0.768468 0.230600 0.875719 H\n0.231532 0.730600 0.624281 H\n0.731532 0.769400 0.375719 H\n0.268468 0.269400 0.124281 H\n0.006256 0.785511 0.131373 H\n0.993744 0.285511 0.368627 H\n0.493744 0.214489 0.631373 H\n0.506256 0.714489 0.868627 H\n0.993744 0.214489 0.868627 H\n0.006256 0.714489 0.631373 H\n0.506256 0.785511 0.368627 H\n0.493744 0.285511 0.131373 H\n0.389984 0.643483 0.042540 H\n0.610016 0.143483 0.457460 H\n0.110016 0.356517 0.542540 H\n0.889984 0.856517 0.957460 H\n0.610016 0.356517 0.957460 H\n0.389984 0.856517 0.542540 H\n0.889984 0.643483 0.457460 H\n0.110016 0.143483 0.042540 H\n0.277694 0.629011 0.973037 H\n0.722306 0.129011 0.526963 H\n0.222306 0.370989 0.473037 H\n0.777694 0.870989 0.026963 H\n0.722306 0.370989 0.026963 H\n0.277694 0.870989 0.473037 H\n0.777694 0.629011 0.526963 H\n0.222306 0.129011 0.973037 H\n0.814961 0.004083 0.146423 H\n0.185039 0.504083 0.353577 H\n0.685039 0.995917 0.646423 H\n0.314961 0.495917 0.853577 H\n0.185039 0.995917 0.853577 H\n0.814961 0.495917 0.646423 H\n0.314961 0.004083 0.353577 H\n0.685039 0.504083 0.146423 H\n0.541471 0.585427 0.136817 H\n0.458529 0.085427 0.363183 H\n0.958529 0.414573 0.636817 H\n0.041471 0.914573 0.863183 H\n0.458529 0.414573 0.863183 H\n0.541471 0.914573 0.636817 H\n0.041471 0.585427 0.363183 H\n0.958529 0.085427 0.136817 H\n0.842527 0.665742 0.068900 H\n0.157473 0.165742 0.431100 H\n0.657473 0.334258 0.568900 H\n0.342527 0.834258 0.931100 H\n0.157473 0.334258 0.931100 H\n0.842527 0.834258 0.568900 H\n0.342527 0.665742 0.431100 H\n0.657473 0.165742 0.068900 H\n0.053382 0.347127 0.003657 H\n0.946618 0.847127 0.496343 H\n0.446618 0.652873 0.503656 H\n0.553382 0.152873 0.996344 H\n0.946618 0.652873 0.996344 H\n0.053382 0.152873 0.503656 H\n0.553382 0.347127 0.496343 H\n0.446618 0.847127 0.003657 H\n0.900980 0.256708 0.113034 C\n0.099020 0.756708 0.386966 C\n0.599020 0.743292 0.613034 C\n0.400980 0.243292 0.886966 C\n0.099020 0.743292 0.886966 C\n0.900980 0.243292 0.613034 C\n0.400980 0.256708 0.386966 C\n0.599020 0.756708 0.113034 C\n0.451413 0.992028 0.108747 O\n0.548587 0.492028 0.391253 O\n0.048587 0.007971 0.608747 O\n0.951413 0.507972 0.891253 O\n0.548587 0.007971 0.891253 O\n0.451413 0.507972 0.608747 O\n0.951413 0.992028 0.391253 O\n0.048587 0.492028 0.108747 O\n0.700396 0.123269 0.251239 O\n0.299604 0.623269 0.248761 O\n0.799604 0.876731 0.751239 O\n0.200396 0.376731 0.748761 O\n0.299604 0.876731 0.748761 O\n0.700396 0.376731 0.751239 O\n0.200396 0.123269 0.248761 O\n0.799604 0.623269 0.251239 O\n0.197206 0.897812 0.255015 O\n0.802794 0.397812 0.244985 O\n0.302794 0.102188 0.755015 O\n0.697206 0.602188 0.744985 O\n0.802794 0.102188 0.744985 O\n0.197206 0.602188 0.755015 O\n0.697206 0.897812 0.244985 O\n0.302794 0.397812 0.255015 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"elements": [
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"volume": 2009.6273915735123,
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"formula_full": "Na16 H112 C8 O80",
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"spacegroup": 61
},
{
"id": "mp-1204577",
"created_at": "2022-09-04T14:39:08.171172Z",
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{
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{
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}