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{
"id": "mp-755311",
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{
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{
"id": "mp-1211351",
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"structure_string": "La6 Be2 Al2 S14\n1.0\n5.128774 -8.883297 0.000000\n5.128774 8.883297 0.000000\n0.000000 0.000000 5.874094\nLa Be Al S\n6 2 2 14\ndirect\n0.369306 0.130159 0.732035 La\n0.869841 0.239147 0.732035 La\n0.630694 0.869841 0.232035 La\n0.760853 0.630694 0.732035 La\n0.130159 0.760853 0.232035 La\n0.239147 0.369306 0.232035 La\n0.000000 0.000000 0.500261 Be\n0.000000 0.000000 0.000261 Be\n0.333333 0.666667 0.651036 Al\n0.666667 0.333333 0.151036 Al\n0.333333 0.666667 0.026190 S\n0.666667 0.333333 0.526190 S\n0.102847 0.514710 0.504419 S\n0.485290 0.588136 0.504419 S\n0.897153 0.485290 0.004419 S\n0.411864 0.897153 0.504419 S\n0.514710 0.411864 0.004419 S\n0.588136 0.102847 0.004419 S\n0.139539 0.214484 0.748050 S\n0.785516 0.925055 0.748050 S\n0.860461 0.785516 0.248050 S\n0.074945 0.860461 0.748050 S\n0.214484 0.074945 0.248050 S\n0.925055 0.139539 0.248050 S\n",
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{
"id": "mp-1521867",
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"structure_string": "K1 Ba1 Nd1 W1 O6\n1.0\n0.000000 -4.308124 -4.308124\n4.308124 -0.000000 -4.308124\n4.308124 -4.308124 0.000000\nK Ba Nd W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ba\n-0.000000 -0.000000 -0.000000 Nd\n0.500000 0.500000 0.500000 W\n0.727741 0.272259 0.272259 O\n0.272259 0.727741 0.727741 O\n0.727741 0.272259 0.727741 O\n0.272259 0.727741 0.272259 O\n0.727741 0.727741 0.272259 O\n0.272259 0.272259 0.727741 O\n",
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{
"id": "mp-542813",
"created_at": "2022-09-04T14:45:39.661971Z",
"structure_string": "K8 Be4 H16 Se8 O40\n1.0\n12.033126 0.000000 0.000000\n0.000000 7.615931 0.000000\n0.000000 1.208358 11.598327\nK Be H Se O\n8 4 16 8 40\ndirect\n0.759005 0.981247 0.905559 K\n0.259005 0.518753 0.094441 K\n0.240995 0.018753 0.094441 K\n0.740995 0.481247 0.905559 K\n0.902241 0.329392 0.611089 K\n0.402241 0.170608 0.388911 K\n0.097759 0.670608 0.388911 K\n0.597759 0.829392 0.611089 K\n0.915083 0.084929 0.234704 Be\n0.415083 0.415071 0.765296 Be\n0.084917 0.915071 0.765296 Be\n0.584917 0.584929 0.234704 Be\n0.811535 0.038455 0.401321 H\n0.311535 0.461545 0.598679 H\n0.188465 0.961545 0.598679 H\n0.688465 0.538455 0.401321 H\n0.730429 0.103532 0.289811 H\n0.230429 0.396468 0.710189 H\n0.269571 0.896468 0.710189 H\n0.769571 0.603532 0.289811 H\n0.916604 0.394325 0.193232 H\n0.416604 0.105675 0.806768 H\n0.083396 0.605675 0.806768 H\n0.583396 0.894325 0.193232 H\n0.987131 0.293470 0.100032 H\n0.487131 0.206530 0.899968 H\n0.012869 0.706530 0.899968 H\n0.512869 0.793470 0.100032 H\n0.948596 0.749198 0.122578 Se\n0.448596 0.750802 0.877422 Se\n0.051404 0.250802 0.877422 Se\n0.551404 0.249198 0.122578 Se\n0.887967 0.837218 0.629725 Se\n0.387967 0.662782 0.370275 Se\n0.112033 0.162782 0.370275 Se\n0.612033 0.337218 0.629725 Se\n0.085767 0.752376 0.130638 O\n0.585767 0.747624 0.869362 O\n0.914233 0.247624 0.869362 O\n0.414233 0.252376 0.130638 O\n0.905683 0.696228 0.994052 O\n0.405683 0.803772 0.005948 O\n0.094317 0.303772 0.005948 O\n0.594317 0.196228 0.994052 O\n0.899686 0.604666 0.229851 O\n0.399686 0.895334 0.770149 O\n0.100314 0.395334 0.770149 O\n0.600314 0.104666 0.229851 O\n0.891853 0.950814 0.133998 O\n0.391853 0.549186 0.866002 O\n0.108147 0.049186 0.866002 O\n0.608147 0.450814 0.133998 O\n0.959254 0.686767 0.568107 O\n0.459254 0.813233 0.431893 O\n0.040746 0.313233 0.431893 O\n0.540746 0.186767 0.568107 O\n0.805496 0.746880 0.734165 O\n0.305496 0.753120 0.265835 O\n0.194504 0.253120 0.265835 O\n0.694504 0.246880 0.734165 O\n0.810143 0.968886 0.538210 O\n0.310143 0.531114 0.461790 O\n0.189857 0.031114 0.461790 O\n0.689857 0.468886 0.538210 O\n0.977544 0.979248 0.688438 O\n0.477544 0.520752 0.311562 O\n0.022456 0.020752 0.311562 O\n0.522456 0.479248 0.688438 O\n0.808151 0.096235 0.319687 O\n0.308151 0.403765 0.680313 O\n0.191849 0.903765 0.680313 O\n0.691849 0.596235 0.319687 O\n0.926373 0.279556 0.159416 O\n0.426373 0.220444 0.840584 O\n0.073627 0.720444 0.840584 O\n0.573627 0.779556 0.159416 O\n",
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{
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{
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{
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"structure_string": "Li8 C2 O8\n1.0\n4.884389 0.000000 0.000000\n0.000000 5.075590 0.000000\n0.000000 0.000000 5.890257\nLi C O\n8 2 8\ndirect\n0.590180 0.431276 0.299632 Li\n0.090180 0.568724 0.799632 Li\n0.590180 0.431276 0.700368 Li\n0.974668 0.082715 0.000000 Li\n0.966108 0.905397 0.500000 Li\n0.466108 0.094603 0.000000 Li\n0.474668 0.917285 0.500000 Li\n0.090180 0.568724 0.200368 Li\n0.658380 0.689516 0.000000 C\n0.158380 0.310484 0.500000 C\n0.762143 0.818385 0.802742 O\n0.375954 0.690752 0.000000 O\n0.262143 0.181615 0.302742 O\n0.262967 0.579332 0.500000 O\n0.762143 0.818385 0.197258 O\n0.762967 0.420668 0.000000 O\n0.262143 0.181615 0.697258 O\n0.875954 0.309248 0.500000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 2.3600951586309256,
"density_atomic": 0.12326548348127055,
"volume": 146.02627995804676,
"volume_molar": 4.885504514258469,
"formula_full": "Li8 C2 O8",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -109.84808452,
"energy_per_atom": -6.102671362222222,
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"energy_uncorrected": -104.35208452,
"band_gap": 6.072799999999999,
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"updated_at": "2021-11-28T01:37:02.791000Z",
"spacegroup": 31
},
{
"id": "mp-9575",
"created_at": "2022-09-04T14:45:38.356636Z",
"structure_string": "Li2 Be2 Sb2\n1.0\n2.086213 -3.613426 0.000000\n2.086213 3.613426 0.000000\n0.000000 0.000000 6.780787\nLi Be Sb\n2 2 2\ndirect\n0.000000 0.000000 0.152598 Li\n0.000000 0.000000 0.652598 Li\n0.333333 0.666667 0.007226 Be\n0.666667 0.333333 0.507226 Be\n0.333333 0.666667 0.390175 Sb\n0.666667 0.333333 0.890175 Sb\n",
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"elements": [
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],
"chemical_system": "Be-Li-Sb",
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"density_atomic": 0.058689895985626586,
"volume": 102.23224797449677,
"volume_molar": 10.260949791894074,
"formula_full": "Li2 Be2 Sb2",
"formula_reduced": "LiBeSb",
"formula_anonymous": "ABC",
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"is_stable": null,
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"energy_uncorrected": -21.01961352,
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"updated_at": "2021-11-28T01:37:07.621000Z",
"spacegroup": 186
},
{
"id": "mp-1522192",
"created_at": "2022-09-04T14:45:41.342652Z",
"structure_string": "Na2 Nb1 Bi1 O6\n1.0\n-0.000000 -4.097099 -4.097099\n4.097099 -0.000000 -4.097099\n4.097099 -4.097099 -0.000000\nNa Nb Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Nb\n-0.000000 0.000000 0.000000 Bi\n0.743485 0.256515 0.256515 O\n0.256515 0.743485 0.743485 O\n0.743485 0.256515 0.743485 O\n0.256515 0.743485 0.256515 O\n0.743485 0.743485 0.256515 O\n0.256515 0.256515 0.743485 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Bi-Na-Nb-O",
"density": 5.358440296682273,
"density_atomic": 0.072701041070802,
"volume": 137.54961211987614,
"volume_molar": 8.28343125669296,
"formula_full": "Na2 Nb1 Bi1 O6",
"formula_reduced": "Na2NbBiO6",
"formula_anonymous": "ABC2D6",
"energy": -67.25557857999999,
"energy_per_atom": -6.725557857999999,
"energy_above_hull": null,
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"energy_uncorrected": -63.13357858,
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"updated_at": "2021-11-28T01:37:17.196000Z",
"spacegroup": 225
}
]
}