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{
"id": "jvasp-86683",
"created_at": "2022-09-04T14:36:07.151166Z",
"updated_at": "2022-09-04T14:36:07.151201Z",
"structure_string": "La1 Ni2 B2 C1\n1.0\n3.581604 -0.000000 -1.290535\n-0.465010 3.551288 -1.290535\n-0.010567 -0.012041 5.585926\nLa Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.249999 0.750001 0.500000 Ni\n0.749999 0.250000 0.499999 Ni\n0.348333 0.348334 0.696668 B\n0.651665 0.651666 0.303331 B\n0.499999 0.500000 -0.000001 C\n",
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{
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"created_at": "2022-09-04T14:38:54.690519Z",
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"structure_string": "La3 Nd1 Ga4 O12\n1.0\n7.832114 0.000000 0.000000\n0.000000 5.557832 0.009062\n-0.000000 -0.000548 5.531379\nLa Nd Ga O\n3 1 4 12\ndirect\n-0.000000 0.532743 0.993398 La\n0.500000 0.969574 0.493246 La\n0.500000 0.466381 0.007839 La\n-0.000000 0.041294 0.509629 Nd\n0.249032 0.501908 0.499753 Ga\n0.751369 0.999273 0.000582 Ga\n0.750968 0.501908 0.499753 Ga\n0.248630 0.999273 0.000582 Ga\n0.710123 0.713757 0.214220 O\n0.288410 0.215060 0.284124 O\n0.289876 0.713757 0.214220 O\n0.711590 0.215060 0.284124 O\n0.791942 0.281544 0.780974 O\n-0.000000 0.986257 0.082818 O\n0.500000 0.012266 0.926676 O\n0.500000 0.513569 0.574522 O\n0.793481 0.786979 0.713375 O\n-0.000000 0.480864 0.425815 O\n0.206518 0.786979 0.713375 O\n0.208058 0.281544 0.780974 O\n",
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"formula_full": "La3 Nd1 Ga4 O12",
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{
"id": "jvasp-101175",
"created_at": "2022-09-04T14:37:01.135193Z",
"updated_at": "2022-09-04T14:37:01.135212Z",
"structure_string": "La1 Nd1 Cu1 O4\n1.0\n3.805125 -0.011443 -5.662493\n-0.362927 3.787795 -5.662493\n0.010431 0.011443 6.822221\nLa Nd Cu O\n1 1 1 4\ndirect\n0.350343 0.350343 0.000001 La\n0.647857 0.647858 0.000002 Nd\n0.002849 0.002849 0.000000 Cu\n0.747442 0.247442 0.500001 O\n0.247441 0.747443 0.500001 O\n0.002034 0.502034 0.500000 O\n0.502035 0.002034 0.500001 O\n",
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"elements": [
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"density_atomic": 0.07085375699541412,
"volume": 98.79504343648372,
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"formula_full": "La1 Nd1 Cu1 O4",
"formula_reduced": "LaNdCuO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.6684815642857145,
"spacegroup": 107
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{
"id": "jvasp-112328",
"created_at": "2022-09-04T14:38:26.593616Z",
"updated_at": "2022-09-04T14:38:26.593632Z",
"structure_string": "La3 Nb1 Ga5 O14\n1.0\n8.294819 0.000000 0.000000\n-4.147410 7.183524 0.000000\n-0.000000 -0.000000 5.237659\nLa Nb Ga O\n3 1 5 14\ndirect\n0.574874 -0.000000 -0.000000 La\n-0.000000 0.574874 -0.000000 La\n0.425126 0.425126 -0.000000 La\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666666 0.530909 Ga\n0.666667 0.333333 0.469091 Ga\n0.244081 -0.000000 0.500000 Ga\n-0.000000 0.244080 0.500000 Ga\n0.755919 0.755919 0.500000 Ga\n0.686427 0.541672 0.299531 O\n0.144754 0.458327 0.700469 O\n0.855246 0.313573 0.299531 O\n0.458327 0.144754 0.299531 O\n0.666667 0.333333 0.818184 O\n0.333333 0.666666 0.181816 O\n0.224185 0.146907 0.756807 O\n0.922722 0.775815 0.756807 O\n0.077277 0.853092 0.243193 O\n0.313573 0.855245 0.700469 O\n0.775815 0.922722 0.243193 O\n0.146907 0.224185 0.243193 O\n0.853093 0.077278 0.756807 O\n0.541673 0.686426 0.700469 O\n",
"nsites": 23,
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"elements": [
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"density": 5.758199936164168,
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"formula_full": "La3 Nb1 Ga5 O14",
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{
"id": "jvasp-113021",
"created_at": "2022-09-04T14:38:46.219355Z",
"updated_at": "2022-09-04T14:38:46.219373Z",
"structure_string": "La2 N2 Cl8 O8\n1.0\n4.067722 -0.000000 0.000000\n0.000000 8.350717 0.000000\n-0.000000 -0.000000 12.542760\nLa N Cl O\n2 2 8 8\ndirect\n0.511064 0.000000 0.500000 La\n0.488936 0.500000 -0.000000 La\n-0.048238 0.000000 0.000000 N\n0.048238 0.500000 0.500000 N\n0.794634 0.614537 0.209760 Cl\n0.794634 0.385463 0.790240 Cl\n0.205365 0.114537 0.290240 Cl\n0.205365 0.885463 0.709760 Cl\n0.456639 0.307146 0.596694 Cl\n0.543361 0.807146 0.903306 Cl\n0.543361 0.192854 0.096694 Cl\n0.456639 0.692854 0.403306 Cl\n0.037112 0.079362 0.927848 O\n-0.005920 0.568288 0.094028 O\n-0.005920 0.431713 0.905972 O\n0.005920 0.931713 0.594028 O\n0.005920 0.068287 0.405972 O\n0.962888 0.420638 0.427848 O\n0.962888 0.579363 0.572152 O\n0.037112 0.920638 0.072152 O\n",
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"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "Cl-La-N-O",
"density": 2.7962029162036237,
"density_atomic": 0.04694202852734572,
"volume": 426.0574292896003,
"volume_molar": 12.828889055128599,
"formula_full": "La2 N2 Cl8 O8",
"formula_reduced": "LaN(ClO)4",
"formula_anonymous": "ABC4D4",
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"spacegroup": 18
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{
"id": "jvasp-120521",
"created_at": "2022-09-04T14:38:52.967993Z",
"updated_at": "2022-09-04T14:38:52.968022Z",
"structure_string": "La1 Mo6 Se4 S4\n1.0\n6.685316 -0.016871 -0.113950\n-0.029655 6.687033 -0.050040\n-0.023061 -0.021799 6.750772\nLa Mo Se S\n1 6 4 4\ndirect\n0.992145 0.015567 0.998826 La\n0.235696 0.554941 0.577042 Mo\n0.560568 0.418298 0.762358 Mo\n0.418373 0.231634 0.441560 Mo\n0.769392 0.438334 0.421344 Mo\n0.441284 0.575660 0.236016 Mo\n0.585323 0.767781 0.556166 Mo\n0.381701 0.757920 0.878484 Se\n0.241023 0.876258 0.372272 Se\n0.885930 0.626251 0.758795 Se\n0.618339 0.239352 0.118796 Se\n0.243128 0.241871 0.750913 S\n0.760251 0.752333 0.246701 S\n0.740391 0.129200 0.620389 S\n0.126455 0.374599 0.260335 S\n",
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"elements": [
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"chemical_system": "La-Mo-S-Se",
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"density_atomic": 0.04970764519857315,
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"formula_full": "La1 Mo6 Se4 S4",
"formula_reduced": "LaMo6(SeS)4",
"formula_anonymous": "AB4C4D6",
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},
{
"id": "jvasp-89907",
"created_at": "2022-09-04T14:36:09.179274Z",
"updated_at": "2022-09-04T14:36:09.179294Z",
"structure_string": "La2 Mn2 Se2 O3\n1.0\n4.128398 -0.000000 0.000000\n-0.000000 4.128398 0.000000\n-2.064199 -2.064199 9.445407\nLa Mn Se O\n2 2 2 3\ndirect\n0.314102 0.314102 0.628202 La\n0.685899 0.685899 0.371798 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.901107 0.901107 0.802213 Se\n0.098893 0.098893 0.197787 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"density": 6.122982551952806,
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"volume": 160.98440036199466,
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"formula_full": "La2 Mn2 Se2 O3",
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"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
},
{
"id": "jvasp-7849",
"created_at": "2022-09-04T14:36:33.495859Z",
"updated_at": "2022-09-04T14:36:33.495868Z",
"structure_string": "La2 Mn2 Sb2 O2\n1.0\n4.208406 0.000000 -0.000000\n0.000000 4.208406 0.000000\n-0.000000 0.000000 9.355220\nLa Mn Sb O\n2 2 2 2\ndirect\n0.500001 0.000000 0.875330 La\n0.000000 0.500001 0.124670 La\n0.000000 0.000000 0.500000 Mn\n0.500001 0.500001 0.500000 Mn\n0.500001 0.000000 0.328040 Sb\n0.000000 0.500001 0.671960 Sb\n0.000000 0.000000 0.000000 O\n0.500001 0.500001 0.000000 O\n",
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"density_atomic": 0.0482837196733591,
"volume": 165.68731767395417,
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"formula_full": "La2 Mn2 Sb2 O2",
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},
{
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"created_at": "2022-09-04T14:38:13.035322Z",
"updated_at": "2022-09-04T14:38:13.035342Z",
"structure_string": "La6 Mn2 Ga2 S14\n1.0\n10.038149 -0.000000 -0.000000\n-5.019074 8.693291 0.000000\n-0.000000 0.000000 6.123702\nLa Mn Ga S\n6 2 2 14\ndirect\n0.154012 0.373128 0.019041 La\n0.780884 0.154012 0.519040 La\n0.373128 0.219116 0.519040 La\n0.626872 0.780884 0.019041 La\n0.219116 0.845988 0.019041 La\n0.845988 0.626872 0.519040 La\n0.000000 0.000000 0.192959 Mn\n0.000000 0.000000 0.692959 Mn\n0.666667 0.333333 0.096516 Ga\n0.333333 0.666667 0.596515 Ga\n0.477649 0.909962 0.737164 S\n0.567687 0.477648 0.237164 S\n0.909962 0.432313 0.237164 S\n0.090038 0.567686 0.737164 S\n0.432314 0.522352 0.737164 S\n0.522352 0.090038 0.237164 S\n0.089782 0.214243 0.441105 S\n0.910219 0.785756 0.941105 S\n0.875538 0.089782 0.941105 S\n0.124462 0.910218 0.441105 S\n0.333333 0.666667 0.229296 S\n0.214244 0.124462 0.941105 S\n0.785757 0.875538 0.441105 S\n0.666667 0.333333 0.729296 S\n",
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"formula_full": "La6 Mn2 Ga2 S14",
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{
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"updated_at": "2022-09-04T14:36:33.479112Z",
"structure_string": "La2 Mn3 Fe1 Si4\n1.0\n4.023278 0.000000 -0.000000\n0.000000 4.023278 0.000000\n0.000000 0.000000 10.553928\nLa Mn Fe Si\n2 3 1 4\ndirect\n0.500000 0.000000 0.752789 La\n0.000000 0.500000 0.247211 La\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.885145 Si\n0.500000 0.000000 0.379053 Si\n0.500000 0.000000 0.114855 Si\n0.000000 0.500000 0.620947 Si\n",
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],
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"volume": 170.83396149506507,
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"formula_full": "La2 Mn3 Fe1 Si4",
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},
{
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"created_at": "2022-09-04T14:38:08.956878Z",
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"structure_string": "La1 Mn1 Fe1 Si2\n1.0\n3.776199 -0.026825 -4.503857\n-0.520038 3.740315 -4.503857\n0.023521 0.026825 5.877402\nLa Mn Fe Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750001 0.499999 Mn\n0.750000 0.250001 0.500000 Fe\n0.636054 0.636056 0.000001 Si\n0.363946 0.363947 0.000000 Si\n",
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],
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"volume": 83.84958407090255,
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"formula_full": "La1 Mn1 Fe1 Si2",
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"spacegroup": 119
},
{
"id": "jvasp-100556",
"created_at": "2022-09-04T14:36:53.584879Z",
"updated_at": "2022-09-04T14:36:53.584907Z",
"structure_string": "La1 Mn1 Fe1 Ge2\n1.0\n3.863569 0.007034 -4.704889\n-0.489711 3.832414 -4.704889\n-0.006181 -0.007034 6.087948\nLa Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.749999 0.500000 Mn\n0.750000 0.249999 0.500000 Fe\n0.630961 0.630959 -0.000001 Ge\n0.369040 0.369039 -0.000001 Ge\n",
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"formula_full": "La1 Mn1 Fe1 Ge2",
"formula_reduced": "LaMnFeGe2",
"formula_anonymous": "ABCD2",
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"spacegroup": 119
}
]
}