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{
"id": "jvasp-10461",
"created_at": "2022-09-04T14:37:17.388588Z",
"updated_at": "2022-09-04T14:37:17.388609Z",
"structure_string": "K4 Na2 Al2 P4\n1.0\n5.862140 0.000000 -2.310014\n-0.998353 5.983218 -2.533527\n-0.000143 0.027206 8.592840\nK Na Al P\n4 2 2 4\ndirect\n0.822999 0.088118 0.645997 K\n0.177002 0.911883 0.354003 K\n0.676992 0.442121 0.353983 K\n0.323010 0.557880 0.646018 K\n0.249990 0.500000 0.000000 Na\n0.750011 0.500000 0.000000 Na\n0.750006 -0.000000 0.000000 Al\n0.249994 -0.000000 0.000000 Al\n0.093088 0.292306 0.186177 P\n0.593083 0.893856 0.186163 P\n0.406919 0.106145 0.813837 P\n0.906913 0.707695 0.813824 P\n",
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{
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"structure_string": "K4 Na2 Al2 P4\n1.0\n-3.150559 3.287059 7.287572\n3.150559 -3.287059 7.287572\n3.150559 3.287059 -7.287572\nK Na Al P\n4 2 2 4\ndirect\n0.442063 0.677006 0.765057 K\n0.557937 0.322994 0.234943 K\n0.088052 0.822994 0.265057 K\n0.911948 0.177006 0.734943 K\n0.500000 0.250000 0.750000 Na\n0.500000 0.750000 0.250000 Na\n0.000000 0.750000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.292303 0.093086 0.199216 P\n0.707697 0.906914 0.800784 P\n0.106130 0.406914 0.699216 P\n0.893870 0.593086 0.300784 P\n",
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{
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"updated_at": "2022-09-04T14:38:51.786545Z",
"structure_string": "Na1 Ca1 As1\n1.0\n5.098905 0.000000 0.000000\n-2.549453 4.415781 0.000000\n0.000000 0.000000 4.867100\nNa Ca As\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Na\n0.333333 0.666666 0.000000 Ca\n0.000000 0.000000 0.000000 As\n",
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"elements": [
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},
{
"id": "jvasp-97661",
"created_at": "2022-09-04T14:35:52.578760Z",
"updated_at": "2022-09-04T14:35:52.578779Z",
"structure_string": "Si4 B4 H4 C12 N4 Cl8\n1.0\n8.070152 0.000000 0.487734\n0.000000 10.477005 0.000000\n1.570408 0.000000 6.140222\nSi B H C N Cl\n4 4 4 12 4 8\ndirect\n0.275278 0.838133 0.512039 Si\n0.724722 0.338133 0.987960 Si\n0.724722 0.161867 0.487960 Si\n0.275278 0.661867 0.012039 Si\n0.898857 0.936017 0.598825 B\n0.101144 0.436017 0.901174 B\n0.101143 0.063984 0.401174 B\n0.898857 0.563984 0.098825 B\n0.105691 0.503077 0.225302 H\n0.894309 0.003076 0.274698 H\n0.105691 -0.003076 0.725301 H\n0.894309 0.496924 0.774697 H\n0.440032 0.637147 0.224083 C\n0.313240 0.726150 0.271912 C\n0.686760 0.226149 0.228087 C\n0.686760 0.273851 0.728087 C\n0.313240 -0.226149 0.771912 C\n0.559968 0.137146 0.275917 C\n0.559968 0.362854 0.775916 C\n0.440032 -0.137146 0.724082 C\n0.457909 0.554517 0.037802 C\n0.542091 0.054517 0.462197 C\n0.542091 0.445483 0.962197 C\n0.457910 -0.054517 0.537802 C\n0.902711 0.045345 0.418039 N\n0.097289 0.545345 0.081961 N\n0.097289 -0.045345 0.581960 N\n0.902711 0.454656 0.918038 N\n0.148256 0.219630 0.488932 Cl\n0.756076 0.988058 0.871540 Cl\n0.243924 0.488057 0.628459 Cl\n0.243924 0.011943 0.128459 Cl\n0.756076 0.511943 0.371540 Cl\n-0.148256 0.780370 0.511068 Cl\n0.148256 0.280370 0.988932 Cl\n-0.148256 0.719630 0.011068 Cl\n",
"nsites": 36,
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"elements": [
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"B",
"H",
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"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
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"density_atomic": 0.07043117666545877,
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"formula_full": "Si4 B4 H4 C12 N4 Cl8",
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{
"id": "jvasp-120337",
"created_at": "2022-09-04T14:38:48.019155Z",
"updated_at": "2022-09-04T14:38:48.019181Z",
"structure_string": "Mg2 Se1\n1.0\n3.857064 0.000000 0.000000\n0.000000 4.163190 0.000000\n0.000000 0.000000 6.312979\nMg Se\n2 1\ndirect\n-0.033325 0.000000 0.723997 Mg\n-0.033325 0.000000 0.276002 Mg\n0.466650 0.000000 0.000000 Se\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.029594011157794083,
"volume": 101.37186148927633,
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"spacegroup": 47
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{
"id": "jvasp-110297",
"created_at": "2022-09-04T14:38:14.766861Z",
"updated_at": "2022-09-04T14:38:14.766885Z",
"structure_string": "Li4 C1 O4\n1.0\n4.152988 0.278402 1.801763\n-1.276476 3.961745 1.801763\n0.137219 0.202269 5.077968\nLi C O\n4 1 4\ndirect\n0.737704 0.737704 0.071634 Li\n0.537633 0.037318 0.472105 Li\n0.037318 0.537634 0.472105 Li\n0.327278 0.327278 0.891774 Li\n0.031442 0.031442 0.484624 C\n0.752203 0.106576 0.689089 O\n0.106576 0.752204 0.689089 O\n0.949992 0.949993 0.275146 O\n0.321774 0.321774 0.275801 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 2.0896292446535973,
"density_atomic": 0.10913931084382532,
"volume": 82.46341240764015,
"volume_molar": 5.517847522985993,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
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"spacegroup": 42
},
{
"id": "jvasp-15839",
"created_at": "2022-09-04T14:37:55.858812Z",
"updated_at": "2022-09-04T14:37:55.858834Z",
"structure_string": "Ca7 Ge1\n1.0\n6.364625 0.000000 3.674618\n2.121542 6.000626 3.674618\n0.000000 0.000000 7.349236\nCa Ge\n7 1\ndirect\n0.500000 -0.000000 0.500001 Ca\n0.499999 0.500000 0.500001 Ca\n0.500000 -0.000000 0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n0.499999 0.500000 0.000000 Ca\n-0.000000 0.500000 0.500000 Ca\n-0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 8,
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"formula_full": "Ca7 Ge1",
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"spacegroup": 225
},
{
"id": "jvasp-101408",
"created_at": "2022-09-04T14:36:35.115632Z",
"updated_at": "2022-09-04T14:36:35.115659Z",
"structure_string": "Na6 Ga2\n1.0\n6.784792 -0.000000 0.000000\n-3.392396 5.875802 0.000000\n0.000000 0.000000 5.529517\nNa Ga\n6 2\ndirect\n0.175563 0.351127 0.250000 Na\n0.648872 0.824437 0.250000 Na\n0.175562 0.824437 0.250000 Na\n0.824436 0.648873 0.750000 Na\n0.351127 0.175563 0.750000 Na\n0.824437 0.175563 0.750000 Na\n0.333332 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n",
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"volume": 220.4402467260108,
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"formula_full": "Na6 Ga2",
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},
{
"id": "jvasp-70254",
"created_at": "2022-09-04T14:36:04.022631Z",
"updated_at": "2022-09-04T14:36:04.022656Z",
"structure_string": "Na1 Be2 Si1\n1.0\n-1.961436 1.961436 3.568732\n1.961436 -1.961436 3.568732\n1.961436 1.961436 -3.568732\nNa Be Si\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Be\n0.250000 0.750001 0.500001 Be\n0.750001 0.250000 0.500001 Si\n",
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},
{
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"created_at": "2022-09-04T14:38:28.773116Z",
"updated_at": "2022-09-04T14:38:28.773137Z",
"structure_string": "S20\n1.0\n7.924408 0.017685 1.927880\n1.211688 7.831244 1.927880\n0.055435 0.047626 8.241945\nS\n20\ndirect\n0.913338 0.243363 0.875710 S\n0.459434 0.887722 0.231696 S\n-0.012114 0.090913 0.695516 S\n0.009558 0.643207 0.767992 S\n0.235079 0.112616 0.562140 S\n0.856793 0.490442 0.732009 S\n0.387384 0.264920 0.937861 S\n0.540566 0.112278 0.768305 S\n0.990442 0.356792 0.232009 S\n0.256637 0.586661 0.624291 S\n0.012114 0.909087 0.304484 S\n0.143207 0.509558 0.267991 S\n0.743363 0.413338 0.375709 S\n0.612278 0.040566 0.268305 S\n0.764920 0.887383 0.437861 S\n0.086662 0.756637 0.124291 S\n0.409087 0.512114 0.804485 S\n0.590913 0.487886 0.195516 S\n0.387722 0.959433 0.731696 S\n0.612616 0.735079 0.062139 S\n",
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{
"id": "jvasp-37613",
"created_at": "2022-09-04T14:37:48.214179Z",
"updated_at": "2022-09-04T14:37:48.214213Z",
"structure_string": "Sr1 Mg5\n1.0\n3.098433 -5.366642 0.000000\n3.098433 5.366642 -0.000000\n0.000000 -0.000000 5.000384\nSr Mg\n1 5\ndirect\n0.000000 0.000000 0.500000 Sr\n-0.000000 0.499980 0.000000 Mg\n0.666666 0.333333 0.500000 Mg\n0.499980 -0.000000 0.000000 Mg\n0.333333 0.666666 0.500000 Mg\n0.500019 0.500019 0.000000 Mg\n",
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{
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"created_at": "2022-09-04T14:37:49.396716Z",
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"structure_string": "Si8 O16\n1.0\n5.625475 -0.000000 -1.387830\n-0.342384 5.615046 -1.387830\n0.001064 0.001131 12.099472\nSi O\n8 16\ndirect\n0.433119 0.310080 0.122928 Si\n0.316882 0.437152 0.377072 Si\n0.562849 0.683119 0.622928 Si\n0.689921 0.566882 0.877072 Si\n0.060192 0.939921 0.377072 Si\n0.689809 0.812849 0.122928 Si\n0.060080 0.939809 0.622928 Si\n0.187152 0.310192 0.877072 Si\n0.775958 0.775957 0.000000 O\n0.192762 0.692762 0.385522 O\n0.814672 0.814672 0.629343 O\n0.935329 0.435329 0.870657 O\n0.525957 0.474044 0.500000 O\n0.442761 0.442761 0.885522 O\n0.185329 0.185329 0.370657 O\n0.142246 0.125000 0.750000 O\n0.224044 0.224044 0.000000 O\n0.557240 0.557239 0.114478 O\n0.307239 0.807239 0.614478 O\n0.875001 0.857755 0.250000 O\n0.974044 0.025956 0.500000 O\n0.564672 0.064671 0.129343 O\n0.375000 0.392246 0.250000 O\n0.607755 0.625000 0.750000 O\n",
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"volume": 382.2073215856942,
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"formula_full": "Si8 O16",
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}
]
}