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{
"id": "mp-542832",
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{
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"created_at": "2022-09-04T14:39:35.606653Z",
"structure_string": "Ba3 Lu2 Mo1 O9\n1.0\n3.004436 -5.203836 0.000000\n3.004436 5.203836 0.000000\n0.000000 0.000000 7.358517\nBa Lu Mo O\n3 2 1 9\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.823407 Ba\n0.333333 0.666667 0.176593 Ba\n0.666667 0.333333 0.337062 Lu\n0.333333 0.666667 0.662938 Lu\n0.000000 0.000000 0.000000 Mo\n0.690350 0.845175 0.848218 O\n0.309650 0.154825 0.151782 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.154825 0.309650 0.848218 O\n0.845175 0.690350 0.151782 O\n0.500000 0.500000 0.500000 O\n0.154825 0.845175 0.848218 O\n0.845175 0.154825 0.151782 O\n",
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"formula_full": "Ba3 Lu2 Mo1 O9",
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"updated_at": "2021-11-28T01:34:33.641000Z",
"spacegroup": 164
},
{
"id": "mp-30254",
"created_at": "2022-09-04T14:39:14.920342Z",
"structure_string": "Ba3 Li4 Sn8\n1.0\n3.389362 9.373067 0.000000\n-3.389362 9.373067 0.000000\n0.000000 1.049850 6.819320\nBa Li Sn\n3 4 8\ndirect\n0.322735 0.322735 0.314073 Ba\n0.000000 0.000000 0.000000 Ba\n0.677265 0.677265 0.685927 Ba\n0.787414 0.787414 0.129882 Li\n0.212586 0.212586 0.870118 Li\n0.784419 0.215581 0.500000 Li\n0.215581 0.784419 0.500000 Li\n0.415148 0.886495 0.196234 Sn\n0.584852 0.113505 0.803766 Sn\n0.886495 0.415148 0.196234 Sn\n0.128599 0.128599 0.549268 Sn\n0.871401 0.871401 0.450732 Sn\n0.484273 0.484273 0.797329 Sn\n0.515727 0.515727 0.202671 Sn\n0.113505 0.584852 0.803766 Sn\n",
"nsites": 15,
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"elements": [
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"density": 5.324924602407431,
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"formula_full": "Ba3 Li4 Sn8",
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},
{
"id": "mp-1095406",
"created_at": "2022-09-04T14:46:11.497618Z",
"structure_string": "Ba3 Li4 Sb4\n1.0\n-2.529766 3.840130 8.303209\n2.529766 -3.840130 8.303209\n2.529766 3.840130 -8.303209\nBa Li Sb\n3 4 4\ndirect\n0.632398 0.132398 0.500000 Ba\n0.367602 0.867602 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.981677 0.675697 0.305980 Li\n0.018323 0.324303 0.694020 Li\n0.630283 0.324303 0.305980 Li\n0.369717 0.675697 0.694020 Li\n0.787014 0.787014 0.000000 Sb\n0.212986 0.212986 0.000000 Sb\n0.686250 0.500000 0.186250 Sb\n0.313750 0.500000 0.813750 Sb\n",
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],
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"volume": 322.65042327270976,
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"formula_full": "Ba3 Li4 Sb4",
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},
{
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"created_at": "2022-09-04T14:40:34.184901Z",
"structure_string": "Ba3 Li4 Bi4\n1.0\n-2.577922 3.929532 8.421062\n2.577922 -3.929532 8.421062\n2.577922 3.929532 -8.421062\nBa Li Bi\n3 4 4\ndirect\n0.631398 0.131398 0.500000 Ba\n0.368602 0.868602 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.980102 0.674951 0.305151 Li\n0.019898 0.325049 0.694849 Li\n0.630200 0.325049 0.305151 Li\n0.369800 0.674951 0.694849 Li\n0.786451 0.786451 0.000000 Bi\n0.213549 0.213549 0.000000 Bi\n0.692695 0.500000 0.192695 Bi\n0.307305 0.500000 0.807305 Bi\n",
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"elements": [
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"density": 6.207958764304602,
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"formula_full": "Ba3 Li4 Bi4",
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"updated_at": "2021-11-28T01:35:02.689000Z",
"spacegroup": 71
},
{
"id": "mp-15753",
"created_at": "2022-09-04T14:40:54.159153Z",
"structure_string": "Ba3 Li4 As4\n1.0\n-2.373384 3.628524 7.910248\n2.373384 -3.628524 7.910248\n2.373384 3.628524 -7.910248\nBa Li As\n3 4 4\ndirect\n0.631428 0.131428 0.500000 Ba\n0.368572 0.868572 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.983197 0.677618 0.305579 Li\n0.016803 0.322382 0.694421 Li\n0.627961 0.322382 0.305579 Li\n0.372039 0.677618 0.694421 Li\n0.326379 0.500000 0.826379 As\n0.787262 0.787262 0.000000 As\n0.212738 0.212738 0.000000 As\n0.673621 0.500000 0.173621 As\n",
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"elements": [
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],
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"density": 4.506079869726782,
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"formula_full": "Ba3 Li4 As4",
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{
"id": "mp-1235029",
"created_at": "2022-09-04T14:42:52.144968Z",
"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n5.953399 -0.166939 -0.244645\n-3.121274 5.072341 0.244645\n-0.289124 0.166925 7.257541\nBa Li Ti O\n3 1 3 8\ndirect\n0.002937 0.997063 0.003210 Ba\n0.298695 0.701303 0.692561 Ba\n0.698629 0.301370 0.295329 Ba\n0.501267 0.498733 0.498733 Li\n0.976121 0.023880 0.527565 Ti\n0.357979 0.642022 0.146139 Ti\n0.663264 0.336737 0.835233 Ti\n0.008997 0.498231 0.000755 O\n0.177140 0.331559 0.335951 O\n0.501768 0.991002 0.000756 O\n0.668440 0.822860 0.335951 O\n0.324169 0.177552 0.666193 O\n0.505041 0.494957 0.999908 O\n0.822448 0.675833 0.666192 O\n0.826435 0.173568 0.662224 O\n",
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"formula_full": "Ba3 Li1 Ti3 O8",
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{
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"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n5.869198 -0.025104 -0.127690\n-2.960376 5.109322 0.746720\n-0.115930 0.892541 7.756301\nBa Li Ti O\n3 1 3 8\ndirect\n0.054128 0.109634 0.055793 Ba\n0.287630 0.594062 0.616645 Ba\n0.671411 0.349218 0.312649 Ba\n0.812147 0.644797 0.886679 Li\n0.965720 0.969653 0.498962 Ti\n0.356265 0.707251 0.158054 Ti\n0.596666 0.185461 0.764206 Ti\n0.064481 0.634522 0.042085 O\n0.176522 0.357165 0.342451 O\n0.552100 0.106898 0.011164 O\n0.689939 0.860426 0.347175 O\n0.290621 0.056058 0.653235 O\n0.545492 0.616611 0.033803 O\n0.779855 0.554542 0.663739 O\n0.813270 0.076622 0.687468 O\n",
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"formula_full": "Ba3 Li1 Ti3 O8",
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{
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"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n5.603472 -0.060415 -0.079892\n-2.852588 5.773843 -0.605155\n-0.095626 -0.930127 7.408384\nBa Li Ti O\n3 1 3 8\ndirect\n0.977431 0.940525 0.040284 Ba\n0.294814 0.589521 0.704028 Ba\n0.698757 0.380880 0.318050 Ba\n0.484776 0.991153 0.489337 Li\n0.967701 0.970422 0.543273 Ti\n0.321216 0.607275 0.174589 Ti\n0.644064 0.287896 0.850766 Ti\n0.008940 0.523669 0.002205 O\n0.193380 0.383922 0.306005 O\n0.529209 0.048003 0.969035 O\n0.669497 0.840189 0.332921 O\n0.341291 0.177109 0.642192 O\n0.511709 0.507387 0.990559 O\n0.861601 0.726913 0.655561 O\n0.828943 0.191806 0.647895 O\n",
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"formula_full": "Ba3 Li1 Ti3 O8",
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{
"id": "mp-1235466",
"created_at": "2022-09-04T14:42:13.359744Z",
"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n6.060894 -0.178794 -0.431955\n-3.182413 5.188868 0.168190\n-0.506314 -0.060344 7.344427\nBa Li Ti O\n3 1 3 8\ndirect\n0.982901 0.006957 0.980854 Ba\n0.242544 0.666731 0.714851 Ba\n0.708262 0.352960 0.327233 Ba\n0.601972 0.715928 0.510463 Li\n0.065281 0.099255 0.487306 Ti\n0.371431 0.687175 0.153701 Ti\n0.628323 0.351739 0.865355 Ti\n0.984738 0.487077 0.018515 O\n0.261343 0.416092 0.370260 O\n0.487492 0.998700 0.014751 O\n0.762119 0.873202 0.303181 O\n0.315459 0.130683 0.685990 O\n0.481401 0.485514 0.003116 O\n0.777790 0.607653 0.688805 O\n0.839356 0.120335 0.625652 O\n",
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{
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{
"id": "mp-1236377",
"created_at": "2022-09-04T14:44:15.376874Z",
"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n5.979328 -0.153104 -0.223944\n-3.122257 5.101714 0.223944\n-0.269802 0.155770 7.134298\nBa Li Ti O\n3 1 3 8\ndirect\n0.970253 0.029747 0.028722 Ba\n0.363060 0.636938 0.637971 Ba\n0.666666 0.333334 0.333316 Ba\n0.166676 0.833324 0.833349 Li\n0.982813 0.017188 0.520868 Ti\n0.350518 0.649483 0.145807 Ti\n0.666663 0.333338 0.833336 Ti\n0.006595 0.512059 0.000025 O\n0.166670 0.333338 0.333331 O\n0.487940 0.993404 0.000026 O\n0.666661 0.833330 0.333331 O\n0.326740 0.154598 0.666646 O\n0.498472 0.501526 0.998174 O\n0.845402 0.673262 0.666645 O\n0.834869 0.165134 0.668489 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Ti",
"O"
],
"chemical_system": "Ba-Li-O-Ti",
"density": 5.362570681127066,
"density_atomic": 0.07015200067505051,
"volume": 213.8214142955261,
"volume_molar": 8.584417695932895,
"formula_full": "Ba3 Li1 Ti3 O8",
"formula_reduced": "Ba3LiTi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -116.53186069,
"energy_per_atom": -7.768790712666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.03586069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3827002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.506000Z",
"spacegroup": 12
}
]
}