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{
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"results": [
{
"id": "mp-758591",
"created_at": "2022-09-04T14:41:19.100532Z",
"structure_string": "Li4 Mn3 Nb2 Ni3 O16\n1.0\n2.942387 5.151299 0.000000\n-2.942387 5.151299 0.000000\n0.000000 0.116102 9.642647\nLi Mn Nb Ni O\n4 3 2 3 16\ndirect\n0.663931 0.663931 0.101967 Li\n0.001840 0.001840 0.010708 Li\n0.003625 0.003625 0.504021 Li\n0.327286 0.327286 0.598181 Li\n0.339879 0.834351 0.784437 Mn\n0.834351 0.339879 0.784437 Mn\n0.172442 0.172442 0.280754 Mn\n0.670264 0.670264 0.501699 Nb\n0.348147 0.348147 0.014493 Nb\n0.830766 0.830766 0.785807 Ni\n0.168747 0.662420 0.287379 Ni\n0.662420 0.168747 0.287379 Ni\n0.336701 0.844534 0.405286 O\n0.517420 0.517420 0.669847 O\n0.657146 0.657146 0.889826 O\n0.007557 0.007557 0.692316 O\n0.007995 0.007995 0.195727 O\n0.844534 0.336701 0.405286 O\n0.501719 0.958491 0.661221 O\n0.958491 0.501719 0.661221 O\n0.161401 0.161401 0.894972 O\n0.834228 0.834228 0.418784 O\n0.034131 0.464837 0.155693 O\n0.464837 0.034131 0.155693 O\n0.324779 0.324779 0.390188 O\n0.172691 0.670368 0.904335 O\n0.482067 0.482067 0.146175 O\n0.670368 0.172691 0.904335 O\n",
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"formula_full": "Li4 Mn3 Nb2 Ni3 O16",
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"spacegroup": 8
},
{
"id": "mp-17213",
"created_at": "2022-09-04T14:41:19.105503Z",
"structure_string": "Cs16 Sn4 O16\n1.0\n7.492242 0.000000 0.000000\n0.000000 11.891736 0.000000\n0.000000 4.296716 11.116421\nCs Sn O\n16 4 16\ndirect\n0.656271 0.891196 0.633708 Cs\n0.343729 0.108804 0.366292 Cs\n0.843729 0.391196 0.633708 Cs\n0.589548 0.305440 0.057197 Cs\n0.089548 0.194560 0.942803 Cs\n0.410452 0.694560 0.942803 Cs\n0.910452 0.805440 0.057197 Cs\n0.611510 0.090453 0.843938 Cs\n0.111510 0.409547 0.156062 Cs\n0.388490 0.909547 0.156062 Cs\n0.888490 0.590453 0.843938 Cs\n0.675786 0.704229 0.426616 Cs\n0.175786 0.795771 0.573384 Cs\n0.324214 0.295771 0.573384 Cs\n0.824214 0.204229 0.426616 Cs\n0.156271 0.608804 0.366292 Cs\n0.370895 0.494140 0.757248 Sn\n0.870895 0.005860 0.242752 Sn\n0.129105 0.994140 0.757248 Sn\n0.629105 0.505860 0.242752 Sn\n0.239996 0.971364 0.917391 O\n0.010929 0.155785 0.222490 O\n0.510929 0.344215 0.777510 O\n0.989071 0.844215 0.777510 O\n0.739996 0.528636 0.082609 O\n0.760004 0.028636 0.082609 O\n0.260004 0.471364 0.917391 O\n0.322782 0.017461 0.634445 O\n0.822782 0.482539 0.365555 O\n0.677218 0.982539 0.365555 O\n0.177218 0.517461 0.634445 O\n0.024390 0.857016 0.297971 O\n0.524390 0.642984 0.702029 O\n0.975610 0.142984 0.702029 O\n0.475610 0.357016 0.297971 O\n0.489071 0.655785 0.222490 O\n",
"nsites": 36,
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"elements": [
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"density": 4.790552197273405,
"density_atomic": 0.0363479949415843,
"volume": 990.4260209636441,
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"formula_full": "Cs16 Sn4 O16",
"formula_reduced": "Cs4SnO4",
"formula_anonymous": "AB4C4",
"energy": -172.51744483,
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"spacegroup": 14
},
{
"id": "mp-14420",
"created_at": "2022-09-04T14:41:19.157677Z",
"structure_string": "Er4 Be4 Ge2 O14\n1.0\n7.403686 0.000000 0.000000\n0.000000 7.403686 0.000000\n0.000000 0.000000 4.798036\nEr Be Ge O\n4 4 2 14\ndirect\n0.657746 0.842254 0.506565 Er\n0.157746 0.657746 0.493435 Er\n0.842254 0.342254 0.493435 Er\n0.342254 0.157746 0.506565 Er\n0.364728 0.864728 0.049049 Be\n0.864728 0.635272 0.950951 Be\n0.635272 0.135272 0.049049 Be\n0.135272 0.364728 0.950951 Be\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.917369 0.828877 0.780606 O\n0.171123 0.917369 0.219394 O\n0.582631 0.328877 0.219394 O\n0.417369 0.671123 0.219394 O\n0.328877 0.417369 0.780606 O\n0.671123 0.582631 0.780606 O\n0.000000 0.500000 0.809914 O\n0.500000 0.000000 0.190086 O\n0.141982 0.358018 0.282224 O\n0.641982 0.141982 0.717776 O\n0.358018 0.858018 0.717776 O\n0.858018 0.641982 0.282224 O\n0.082631 0.171123 0.780606 O\n0.828877 0.082631 0.219394 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Be-Er-Ge-O",
"density": 6.783252108856864,
"density_atomic": 0.09125396770421146,
"volume": 263.00226284727756,
"volume_molar": 6.5993193627701,
"formula_full": "Er4 Be4 Ge2 O14",
"formula_reduced": "Er2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -190.74888679,
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"spacegroup": 113
},
{
"id": "mp-16461",
"created_at": "2022-09-04T14:41:19.107829Z",
"structure_string": "Gd8 Si8 O28\n1.0\n6.748541 0.000000 0.000000\n0.000000 6.622969 0.000000\n0.000000 3.966385 12.094894\nGd Si O\n8 8 28\ndirect\n0.829919 0.157557 0.151316 Gd\n0.329919 0.842443 0.348684 Gd\n0.170081 0.842443 0.848684 Gd\n0.670081 0.157557 0.651316 Gd\n0.611151 0.472057 0.862940 Gd\n0.111151 0.527943 0.637060 Gd\n0.388849 0.527943 0.137060 Gd\n0.888849 0.472057 0.362940 Gd\n0.918309 0.711497 0.111401 Si\n0.418309 0.288503 0.388599 Si\n0.081691 0.288503 0.888599 Si\n0.581691 0.711497 0.611401 Si\n0.671342 0.896533 0.914533 Si\n0.171342 0.103467 0.585467 Si\n0.328658 0.103467 0.085467 Si\n0.828658 0.896533 0.414533 Si\n0.105029 0.663629 0.042648 O\n0.605029 0.336371 0.457352 O\n0.894971 0.336371 0.957352 O\n0.394971 0.663629 0.542648 O\n0.830700 0.783365 0.854025 O\n0.330700 0.216635 0.645975 O\n0.169300 0.216635 0.145975 O\n0.669300 0.783365 0.354025 O\n0.594878 0.128209 0.838669 O\n0.094878 0.871791 0.661331 O\n0.405122 0.871791 0.161331 O\n0.905122 0.128209 0.338669 O\n0.981311 0.801449 0.212385 O\n0.481311 0.198551 0.287615 O\n0.018689 0.198551 0.787615 O\n0.518689 0.801449 0.712385 O\n0.722245 0.907597 0.531504 O\n0.222245 0.092403 0.968496 O\n0.277755 0.092403 0.468496 O\n0.777755 0.907597 0.031504 O\n0.015096 0.724790 0.450293 O\n0.515096 0.275210 0.049707 O\n0.984904 0.275210 0.549707 O\n0.484904 0.724790 0.950293 O\n0.723658 0.502140 0.668233 O\n0.223658 0.497860 0.831767 O\n0.276342 0.497860 0.331767 O\n0.776342 0.502140 0.168233 O\n",
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"formula_full": "Gd8 Si8 O28",
"formula_reduced": "Gd2Si2O7",
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"spacegroup": 14
},
{
"id": "mp-1218218",
"created_at": "2022-09-04T14:41:19.110880Z",
"structure_string": "Ta13 Fe13\n1.0\n17.987870 -2.434589 0.000000\n17.987870 2.434589 0.000000\n17.658357 0.000000 4.203937\nTa Fe\n13 13\ndirect\n0.774422 0.774422 0.774422 Ta\n0.274948 0.274948 0.274948 Ta\n0.725052 0.725052 0.725052 Ta\n0.225578 0.225578 0.225578 Ta\n0.826476 0.826476 0.826476 Ta\n0.326309 0.326309 0.326309 Ta\n0.673691 0.673691 0.673691 Ta\n0.173524 0.173524 0.173524 Ta\n0.416462 0.416462 0.416462 Ta\n0.917375 0.917375 0.917375 Ta\n0.082625 0.082625 0.082625 Ta\n0.583538 0.583538 0.583538 Ta\n0.500000 0.500000 0.500000 Ta\n0.702105 0.205009 0.205009 Fe\n0.197881 0.709701 0.709701 Fe\n0.205009 0.702105 0.205009 Fe\n0.709701 0.197881 0.709701 Fe\n0.205009 0.205009 0.702105 Fe\n0.709701 0.709701 0.197881 Fe\n0.802119 0.290299 0.290299 Fe\n0.297895 0.794991 0.794991 Fe\n0.290299 0.802119 0.290299 Fe\n0.794991 0.297895 0.794991 Fe\n0.290299 0.290299 0.802119 Fe\n0.794991 0.794991 0.297895 Fe\n0.000000 0.000000 0.000000 Fe\n",
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{
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"structure_string": "Yb6 N4\n1.0\n5.705478 -3.063994 0.000000\n5.705478 3.063994 0.000000\n4.060031 0.000000 5.045462\nYb N\n6 4\ndirect\n0.954092 0.250000 0.545908 Yb\n0.250000 0.545908 0.954092 Yb\n0.545908 0.954092 0.250000 Yb\n0.454092 0.045908 0.750000 Yb\n0.750000 0.454092 0.045908 Yb\n0.045908 0.750000 0.454092 Yb\n0.854488 0.854488 0.854488 N\n0.645512 0.645512 0.645512 N\n0.354488 0.354488 0.354488 N\n0.145512 0.145512 0.145512 N\n",
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{
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"structure_string": "Ba4 Ca4 Sb4 F28\n1.0\n10.707261 0.000000 0.000000\n0.000000 6.050964 0.000000\n0.000000 0.631964 10.119790\nBa Ca Sb F\n4 4 4 28\ndirect\n0.324635 0.731746 0.496806 Ba\n0.824635 0.268254 0.003194 Ba\n0.675365 0.268254 0.503194 Ba\n0.175365 0.731746 0.996806 Ba\n0.405598 0.313348 0.821258 Ca\n0.905598 0.686652 0.678742 Ca\n0.094402 0.313348 0.321258 Ca\n0.594402 0.686652 0.178742 Ca\n0.600996 0.785848 0.801855 Sb\n0.399004 0.214152 0.198145 Sb\n0.899004 0.785848 0.301855 Sb\n0.100996 0.214152 0.698145 Sb\n0.431172 0.915825 0.118863 F\n0.077726 0.644904 0.419313 F\n0.740439 0.480476 0.761088 F\n0.259561 0.519524 0.238912 F\n0.485797 0.026359 0.362355 F\n0.788158 0.753522 0.485705 F\n0.763006 0.956582 0.733195 F\n0.985797 0.973641 0.137645 F\n0.422274 0.644904 0.919313 F\n0.240439 0.519524 0.738912 F\n0.068828 0.915825 0.618863 F\n0.568828 0.084175 0.881137 F\n0.263006 0.043418 0.766805 F\n0.992841 0.522395 0.859851 F\n0.514203 0.973641 0.637645 F\n0.014203 0.026359 0.862355 F\n0.236994 0.043418 0.266805 F\n0.931172 0.084175 0.381137 F\n0.492841 0.477605 0.640149 F\n0.922274 0.355096 0.580687 F\n0.007159 0.477605 0.140149 F\n0.736994 0.956582 0.233195 F\n0.507159 0.522395 0.359851 F\n0.288158 0.246478 0.014295 F\n0.211842 0.246478 0.514295 F\n0.711842 0.753522 0.985705 F\n0.577726 0.355096 0.080687 F\n0.759561 0.480476 0.261088 F\n",
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{
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"structure_string": "Ba2 Gd2 Au2 Se6\n1.0\n2.140152 -7.181523 0.000000\n2.140152 7.181523 0.000000\n0.000000 0.000000 10.845068\nBa Gd Au Se\n2 2 2 6\ndirect\n0.752175 0.247825 0.250000 Ba\n0.247825 0.752175 0.750000 Ba\n0.000000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.535258 0.464742 0.750000 Au\n0.464742 0.535258 0.250000 Au\n0.078945 0.921055 0.250000 Se\n0.921055 0.078945 0.750000 Se\n0.637930 0.362070 0.550903 Se\n0.637930 0.362070 0.949097 Se\n0.362070 0.637930 0.050903 Se\n0.362070 0.637930 0.449097 Se\n",
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{
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"structure_string": "Zr2 Mo1 Ir1\n1.0\n-4.664007 5.590479 7.966333\n4.664007 -5.590479 7.966333\n4.664007 5.590479 -7.966333\nZr Mo Ir\n2 1 1\ndirect\n0.000000 0.248470 0.248470 Zr\n0.000000 0.751530 0.751530 Zr\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Ir\n",
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{
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"structure_string": "Ca2 Fe4 O10\n1.0\n3.617750 -0.000002 0.000004\n-0.000003 5.278819 -0.000184\n0.000013 -0.000389 11.427830\nCa Fe O\n2 4 10\ndirect\n0.750000 0.866910 0.250029 Ca\n0.250000 0.133153 0.749991 Ca\n0.249998 0.413328 0.099791 Fe\n0.750000 0.586608 0.900211 Fe\n0.749998 0.586675 0.599793 Fe\n0.249999 0.413376 0.400175 Fe\n0.750000 0.435521 0.750017 O\n0.249999 0.564603 0.249981 O\n0.749998 0.569586 0.073081 O\n0.249999 0.430304 0.926906 O\n0.750001 0.569541 0.426882 O\n0.250000 0.430431 0.573074 O\n0.250000 0.081811 0.349333 O\n0.750000 0.918212 0.650720 O\n0.750000 0.918110 0.849328 O\n0.250000 0.081831 0.150688 O\n",
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"density": 3.526856996188799,
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{
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"density_atomic": 0.05878360812708511,
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"formula_full": "Ta2 Nb1 Ir1",
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{
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"structure_string": "Na2 H4 Pd1\n1.0\n-2.685383 2.685383 3.297647\n2.685383 -2.685383 3.297647\n2.685383 2.685383 -3.297647\nNa H Pd\n2 4 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.217713 0.217713 0.435425 H\n0.782287 0.782287 0.564575 H\n0.217713 0.782287 0.000000 H\n0.782287 0.217713 0.000000 H\n0.000000 0.000000 0.000000 Pd\n",
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"volume": 95.12104792345963,
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"updated_at": "2021-11-28T01:35:17.475000Z",
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}
]
}