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{
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{
"id": "jvasp-119390",
"created_at": "2022-09-04T14:38:49.496547Z",
"updated_at": "2022-09-04T14:38:49.496579Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n5.088421 0.005991 0.088686\n-2.510973 4.798487 -0.334264\n-0.010127 -0.093335 12.509778\nLi V O F\n3 6 3 15\ndirect\n0.598209 0.224064 0.107667 Li\n0.595524 0.200357 0.586774 Li\n0.291972 0.565583 0.922928 Li\n0.331665 0.640120 0.167957 V\n0.020617 0.022457 0.003154 V\n0.319120 0.659038 0.674698 V\n0.016070 0.005082 0.494187 V\n0.648117 0.322376 0.344035 V\n0.697069 0.353947 0.829499 V\n0.390153 0.189923 0.449362 O\n0.076391 0.538387 0.786753 O\n0.275497 0.335950 0.082767 O\n0.235243 0.799928 0.032635 F\n0.455536 0.545207 0.296824 F\n0.020837 0.337741 0.580169 F\n0.388395 0.012685 0.234373 F\n0.858837 0.107460 0.371237 F\n0.789950 0.233748 0.968557 F\n0.550559 0.447105 0.696174 F\n0.900216 0.460437 0.207420 F\n0.627839 0.996567 0.754030 F\n0.951537 0.647612 0.423089 F\n0.702906 0.686835 0.915801 F\n0.592373 0.820184 0.549029 F\n0.263064 0.171077 0.873372 F\n0.156238 0.906112 0.626544 F\n0.748497 0.876619 0.124857 F\n",
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"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
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{
"id": "jvasp-117225",
"created_at": "2022-09-04T14:38:49.502157Z",
"updated_at": "2022-09-04T14:38:49.502175Z",
"structure_string": "Ba4 Sr4 Si16\n1.0\n6.595534 0.000000 0.000000\n0.000000 8.975864 0.000000\n-0.000000 0.000000 11.281808\nBa Sr Si\n4 4 16\ndirect\n0.250000 0.020044 0.311960 Ba\n0.250000 0.520044 0.188040 Ba\n0.750000 0.979955 0.688040 Ba\n0.750000 0.479955 0.811960 Ba\n0.250000 0.850330 0.905909 Sr\n0.250000 0.350331 0.594091 Sr\n0.750000 0.149669 0.094091 Sr\n0.750000 0.649669 0.405909 Sr\n0.566886 0.313379 0.353791 Si\n0.933113 0.813379 0.146209 Si\n0.933113 0.313379 0.353791 Si\n0.566886 0.813379 0.146209 Si\n0.433113 0.686621 0.646209 Si\n0.066886 0.186621 0.853792 Si\n0.750000 0.087789 0.404080 Si\n0.750000 0.302714 0.539220 Si\n0.250000 0.912210 0.595920 Si\n0.250000 0.412211 0.904080 Si\n0.433113 0.186621 0.853792 Si\n0.750000 0.802714 0.960780 Si\n0.250000 0.697286 0.460780 Si\n0.250000 0.197286 0.039220 Si\n0.750000 0.587789 0.095920 Si\n0.066886 0.686621 0.646209 Si\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"Si"
],
"chemical_system": "Ba-Si-Sr",
"density": 3.3543342377777927,
"density_atomic": 0.03593406178612281,
"volume": 667.8899853527952,
"volume_molar": 16.758864599953625,
"formula_full": "Ba4 Sr4 Si16",
"formula_reduced": "BaSrSi4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.106196113333333,
"spacegroup": 62
},
{
"id": "jvasp-118020",
"created_at": "2022-09-04T14:38:49.502200Z",
"updated_at": "2022-09-04T14:38:49.502218Z",
"structure_string": "Mg2 H1 Cl1\n1.0\n3.156678 0.000000 0.000000\n-0.000000 3.156678 0.000000\n-0.000000 -0.000000 6.796355\nMg H Cl\n2 1 1\ndirect\n0.000000 0.000000 0.705160 Mg\n0.000000 0.000000 0.294840 Mg\n0.500001 0.500001 0.500000 H\n0.500001 0.500001 0.000000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"H",
"Cl"
],
"chemical_system": "Cl-H-Mg",
"density": 2.08590106747033,
"density_atomic": 0.05906406979436973,
"volume": 67.72306774534692,
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"formula_full": "Mg2 H1 Cl1",
"formula_reduced": "Mg2HCl",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-108667",
"created_at": "2022-09-04T14:38:49.504556Z",
"updated_at": "2022-09-04T14:38:49.504583Z",
"structure_string": "Pu2 Pt6\n1.0\n5.845416 0.000000 0.000000\n-2.922709 5.062279 0.000000\n0.000000 -0.000000 4.816082\nPu Pt\n2 6\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.163390 0.326780 0.250000 Pt\n0.673220 0.836610 0.250000 Pt\n0.163390 0.836610 0.250000 Pt\n0.836610 0.673220 0.750000 Pt\n0.326781 0.163390 0.750000 Pt\n0.836610 0.163390 0.750000 Pt\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Pt-Pu",
"density": 19.324588157037745,
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"volume": 142.5132924817026,
"volume_molar": 10.727938843698285,
"formula_full": "Pu2 Pt6",
"formula_reduced": "PuPt3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-118285",
"created_at": "2022-09-04T14:38:49.505005Z",
"updated_at": "2022-09-04T14:38:49.505027Z",
"structure_string": "Zr1 Mn1 F3\n1.0\n3.178638 -3.716973 0.081251\n3.178638 3.716973 0.081251\n-0.074856 0.000000 2.936169\nZr Mn F\n1 1 3\ndirect\n0.911166 0.911166 0.000007 Zr\n0.302343 0.302343 0.499962 Mn\n0.566431 0.566431 -0.000053 F\n0.068669 0.641019 0.500017 F\n0.641019 0.068669 0.500017 F\n",
"nsites": 5,
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"elements": [
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"Mn",
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"density": 4.859112817738706,
"density_atomic": 0.07201874583526471,
"volume": 69.42636867680218,
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"formula_full": "Zr1 Mn1 F3",
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"spacegroup": 38
},
{
"id": "jvasp-113491",
"created_at": "2022-09-04T14:38:49.505980Z",
"updated_at": "2022-09-04T14:38:49.506008Z",
"structure_string": "Rb1 Cl2\n1.0\n5.585667 0.000000 -0.000000\n-2.792833 4.837329 0.000000\n-0.000000 0.000000 4.168470\nRb Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.333334 0.666667 0.000000 Cl\n0.666667 0.333333 0.000000 Cl\n",
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"elements": [
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"Cl"
],
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"density": 2.3054501728499943,
"density_atomic": 0.026635687297105245,
"volume": 112.63084622284325,
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"formula_full": "Rb1 Cl2",
"formula_reduced": "RbCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.3332780224999999,
"spacegroup": 191
},
{
"id": "jvasp-117233",
"created_at": "2022-09-04T14:38:49.506452Z",
"updated_at": "2022-09-04T14:38:49.506484Z",
"structure_string": "Er4 Sb4 O16\n1.0\n5.338699 -0.000000 0.000000\n0.000000 7.412323 1.132756\n-0.000000 -0.069881 7.579661\nEr Sb O\n4 4 16\ndirect\n0.726581 0.388011 0.356780 Er\n0.273419 0.611989 0.643220 Er\n0.773419 0.888011 0.356780 Er\n0.226581 0.111989 0.643220 Er\n0.769644 0.809725 0.836714 Sb\n0.230356 0.190275 0.163287 Sb\n0.269644 0.690275 0.163287 Sb\n0.730356 0.309725 0.836713 Sb\n0.489333 0.882992 0.674661 O\n0.510667 0.117008 0.325339 O\n0.520174 0.326801 0.611253 O\n0.479827 0.673199 0.388747 O\n0.020173 0.173199 0.388747 O\n0.979827 0.826801 0.611253 O\n0.402768 0.187816 0.928681 O\n0.610787 0.564034 0.829959 O\n0.889213 0.064034 0.829958 O\n0.110787 0.935966 0.170042 O\n0.989333 0.617008 0.325340 O\n0.389213 0.435966 0.170042 O\n0.097232 0.687816 0.928681 O\n0.902768 0.312184 0.071319 O\n0.597232 0.812183 0.071320 O\n0.010667 0.382992 0.674661 O\n",
"nsites": 24,
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"elements": [
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"Sb",
"O"
],
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"density": 7.80644312851489,
"density_atomic": 0.07990247377222082,
"volume": 300.3661697435947,
"volume_molar": 7.536863973908252,
"formula_full": "Er4 Sb4 O16",
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"spacegroup": 14
},
{
"id": "jvasp-110873",
"created_at": "2022-09-04T14:38:49.516132Z",
"updated_at": "2022-09-04T14:38:49.516154Z",
"structure_string": "Tb2 Yb6\n1.0\n7.334403 -0.000000 0.000000\n-3.667201 6.351780 0.000000\n-0.000000 -0.000000 5.974698\nTb Yb\n2 6\ndirect\n0.333333 0.666667 0.750000 Tb\n0.666666 0.333333 0.250000 Tb\n0.170173 0.340347 0.250000 Yb\n0.659652 0.829827 0.250000 Yb\n0.170173 0.829827 0.250000 Yb\n0.829827 0.659653 0.750000 Yb\n0.340347 0.170173 0.750000 Yb\n0.829826 0.170173 0.750000 Yb\n",
"nsites": 8,
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"elements": [
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],
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"volume": 278.34035373954174,
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"formula_full": "Tb2 Yb6",
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{
"id": "jvasp-119419",
"created_at": "2022-09-04T14:38:49.516989Z",
"updated_at": "2022-09-04T14:38:49.517025Z",
"structure_string": "Nb6 Ir2 Se16\n1.0\n6.547968 -0.008495 2.459639\n2.794073 5.921918 2.459639\n0.386735 0.244799 14.065245\nNb Ir Se\n6 2 16\ndirect\n0.908233 0.628327 0.748488 Nb\n0.628327 0.908233 0.248487 Nb\n0.897184 0.102816 0.750000 Nb\n0.371672 0.091766 0.751513 Nb\n0.091766 0.371672 0.251513 Nb\n0.102816 0.897184 0.250000 Nb\n0.672351 0.327649 0.250000 Ir\n0.327648 0.672351 0.750000 Ir\n0.373050 0.580697 0.139538 Se\n0.349261 0.121197 0.117902 Se\n0.124816 0.893850 0.894848 Se\n0.878803 0.650738 0.382099 Se\n0.893850 0.124817 0.394848 Se\n0.159929 0.388706 0.878310 Se\n0.875183 0.106150 0.105153 Se\n0.580697 0.373050 0.639538 Se\n0.388706 0.159930 0.378310 Se\n0.840070 0.611294 0.121691 Se\n0.650738 0.878803 0.882099 Se\n0.121196 0.349261 0.617902 Se\n0.419303 0.626950 0.360463 Se\n0.106150 0.875183 0.605153 Se\n0.611294 0.840070 0.621691 Se\n0.626950 0.419303 0.860463 Se\n",
"nsites": 24,
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],
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"density": 6.808561547871752,
"density_atomic": 0.04462345275871977,
"volume": 537.8337738625619,
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"formula_full": "Nb6 Ir2 Se16",
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{
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"created_at": "2022-09-04T14:38:49.517440Z",
"updated_at": "2022-09-04T14:38:49.517457Z",
"structure_string": "La2 Sn1 Hg1\n1.0\n4.804661 -0.000000 2.773972\n1.601554 4.529878 2.773972\n-0.000000 -0.000000 5.547945\nLa Sn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.749999 0.750000 0.749999 La\n0.000000 0.000000 0.000000 Sn\n0.499999 0.500000 0.499999 Hg\n",
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"formula_full": "La2 Sn1 Hg1",
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},
{
"id": "jvasp-117226",
"created_at": "2022-09-04T14:38:49.517896Z",
"updated_at": "2022-09-04T14:38:49.517924Z",
"structure_string": "Ca2 Ti1 Si2 Sn1 O10\n1.0\n5.322355 -0.030380 -1.289524\n-1.923083 5.051172 -1.375390\n0.089112 -0.010583 7.163459\nCa Ti Si Sn O\n2 1 2 1 10\ndirect\n0.164410 0.833225 0.779851 Ca\n0.835589 0.166775 0.220150 Ca\n0.500000 0.500000 0.000000 Ti\n0.179486 0.816210 0.249815 Si\n0.820513 0.183791 0.750186 Si\n0.500000 0.500000 0.500000 Sn\n0.226826 0.111988 0.401761 O\n0.111188 0.259489 0.925907 O\n0.773173 0.888013 0.598240 O\n0.888812 0.740511 0.074094 O\n0.580843 0.422020 0.239012 O\n0.419156 0.577980 0.760989 O\n0.594399 0.181682 0.870436 O\n0.174986 0.611359 0.380314 O\n0.405600 0.818318 0.129565 O\n0.825013 0.388641 0.619687 O\n",
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"density_atomic": 0.08305419203081733,
"volume": 192.64530313007182,
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"formula_full": "Ca2 Ti1 Si2 Sn1 O10",
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{
"id": "jvasp-111288",
"created_at": "2022-09-04T14:38:49.518384Z",
"updated_at": "2022-09-04T14:38:49.518412Z",
"structure_string": "Nd6 Er2\n1.0\n7.284662 0.000000 0.000000\n-3.642332 6.308702 0.000000\n0.000000 -0.000000 5.834108\nNd Er\n6 2\ndirect\n0.167819 0.335638 0.250000 Nd\n0.664362 0.832181 0.250000 Nd\n0.167819 0.832181 0.250000 Nd\n0.832181 0.664362 0.750000 Nd\n0.335638 0.167819 0.750000 Nd\n0.832181 0.167819 0.750000 Nd\n0.333333 0.666666 0.750000 Er\n0.666667 0.333333 0.250000 Er\n",
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"density": 7.431827186064917,
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"volume": 268.11671125564254,
"volume_molar": 20.182957191121947,
"formula_full": "Nd6 Er2",
"formula_reduced": "Nd3Er",
"formula_anonymous": "AB3",
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}
]
}