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{
"id": "mp-1521263",
"created_at": "2022-09-04T14:39:22.139576Z",
"structure_string": "Ba1 Ca1 Ce1 Sn1 O6\n1.0\n0.000000 -4.284501 -4.284501\n4.284501 0.000000 -4.284501\n4.284501 -4.284501 0.000000\nBa Ca Ce Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Sn\n0.741820 0.258180 0.258180 O\n0.258180 0.741820 0.741820 O\n0.741820 0.258180 0.741820 O\n0.258180 0.741820 0.258180 O\n0.741820 0.741820 0.258180 O\n0.258180 0.258180 0.741820 O\n",
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{
"id": "mp-1235984",
"created_at": "2022-09-04T14:39:48.596361Z",
"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.383752 3.359286 -3.709999\n-5.260185 3.169364 3.716286\n0.324338 0.002485 7.926746\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.123890 0.046713 0.987494 Ba\n0.668356 0.805085 0.183869 Li\n0.014930 0.012357 0.499614 Al\n0.519395 0.006451 0.516753 Al\n0.010989 0.509497 0.499869 Al\n0.281486 0.727596 0.854454 P\n0.733145 0.284959 0.149038 P\n0.330025 0.685513 0.364811 H\n0.702772 0.336898 0.651881 H\n0.345952 0.659109 0.081049 O\n0.632476 0.337541 0.926720 O\n0.143025 0.872853 0.759136 O\n0.854922 0.121041 0.236514 O\n0.124593 0.501326 0.774829 O\n0.509901 0.890461 0.780758 O\n0.527010 0.127639 0.252493 O\n0.907071 0.514430 0.226739 O\n0.323552 0.691707 0.482008 O\n0.701767 0.329468 0.531141 O\n0.806090 0.978205 0.607804 O\n0.033569 0.221716 0.587126 O\n0.982260 0.798342 0.398354 O\n0.217107 0.037549 0.398256 O\n",
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"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
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"updated_at": "2021-11-28T01:34:40.645000Z",
"spacegroup": 1
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{
"id": "mp-753259",
"created_at": "2022-09-04T14:40:33.326054Z",
"structure_string": "Li4 Co4 C8 O24\n1.0\n6.466954 0.000036 0.405091\n-0.000005 7.804915 -0.000723\n2.430812 -0.000849 9.641682\nLi Co C O\n4 4 8 24\ndirect\n0.441527 0.055459 0.177919 Li\n0.941513 0.055463 0.677910 Li\n0.558739 0.555411 0.321986 Li\n0.058744 0.555408 0.822007 Li\n0.505690 0.997904 0.506242 Co\n0.494257 0.497893 0.993777 Co\n0.005674 0.997896 0.006221 Co\n0.994285 0.497889 0.493797 Co\n0.674609 0.260881 0.443309 C\n0.174600 0.260885 0.943295 C\n0.325364 0.760902 0.056725 C\n0.825364 0.760913 0.556746 C\n0.198831 0.242858 0.427361 C\n0.698811 0.242840 0.927344 C\n0.801132 0.742882 0.072624 C\n0.301148 0.742883 0.572644 C\n0.726976 0.123771 0.365904 O\n0.227007 0.123760 0.865888 O\n0.273042 0.623897 0.134194 O\n0.772978 0.623866 0.634196 O\n0.751238 0.409455 0.405088 O\n0.251225 0.409477 0.905081 O\n0.248689 0.909556 0.094953 O\n0.748682 0.909576 0.594976 O\n0.973087 0.729618 0.436123 O\n0.472978 0.729591 0.936095 O\n0.026828 0.229643 0.063910 O\n0.526890 0.229647 0.563924 O\n0.244048 0.389448 0.359717 O\n0.744005 0.389447 0.859682 O\n0.755897 0.889574 0.140202 O\n0.255925 0.889587 0.640232 O\n0.296919 0.104203 0.382297 O\n0.796857 0.104212 0.882284 O\n0.703147 0.604289 0.117672 O\n0.203176 0.604307 0.617702 O\n0.461714 0.756337 0.454787 O\n0.961722 0.756323 0.954771 O\n0.538341 0.256350 0.045207 O\n0.038341 0.256323 0.545209 O\n",
"nsites": 40,
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"elements": [
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"C",
"O"
],
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"density_atomic": 0.08351271057801508,
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"formula_full": "Li4 Co4 C8 O24",
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"energy": -298.79483064000004,
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"updated_at": "2021-11-28T01:34:55.719000Z",
"spacegroup": 4
},
{
"id": "mp-1575674",
"created_at": "2022-09-04T14:40:23.603172Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n-0.154264 -0.000001 3.231545\n9.024558 0.001498 0.397891\n0.001908 9.800680 0.000145\nLi Mn B O\n4 4 4 12\ndirect\n0.250205 0.126611 0.717119 Li\n0.249732 0.373390 0.217332 Li\n0.750260 0.626591 0.782681 Li\n0.749790 0.873383 0.282883 Li\n0.750738 0.217874 0.947238 Mn\n0.249262 0.782140 0.052739 Mn\n0.749199 0.281965 0.447336 Mn\n0.250811 0.718033 0.552682 Mn\n0.249575 0.107619 0.208791 B\n0.250393 0.392359 0.708610 B\n0.749607 0.607649 0.291383 B\n0.750424 0.892381 0.791211 B\n0.749296 0.044150 0.798860 O\n0.750633 0.455880 0.299121 O\n0.249359 0.544113 0.700866 O\n0.250695 0.955862 0.201157 O\n0.247936 0.178455 0.335032 O\n0.251995 0.321397 0.834873 O\n0.748001 0.678602 0.165119 O\n0.752076 0.821567 0.664968 O\n0.250384 0.198653 0.092474 O\n0.249540 0.301324 0.592365 O\n0.750475 0.698656 0.407641 O\n0.749614 0.801347 0.907521 O\n",
"nsites": 24,
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"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.798779041736114,
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"volume": 286.42138977513144,
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"formula_full": "Li4 Mn4 B4 O12",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy": -189.54105495,
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"spacegroup": 62
},
{
"id": "mp-753352",
"created_at": "2022-09-04T14:40:55.363825Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n5.114944 0.014437 -0.079760\n-2.544874 4.537129 0.031122\n-1.870503 -0.023935 9.737523\nLi Mn O F\n8 4 8 4\ndirect\n0.000009 0.499994 0.000005 Li\n0.500022 0.500002 0.500007 Li\n0.134783 0.818566 0.495163 Li\n0.865276 0.181429 0.504824 Li\n0.299311 0.127916 0.002674 Li\n0.700748 0.872082 0.997330 Li\n0.055063 0.145795 0.252660 Li\n0.944952 0.854208 0.747353 Li\n0.763510 0.504036 0.247659 Mn\n0.410232 0.832560 0.250380 Mn\n0.236430 0.495958 0.752339 Mn\n0.589749 0.167474 0.749622 Mn\n0.060763 0.826477 0.127908 O\n0.939236 0.173536 0.872091 O\n0.315882 0.835656 0.853938 O\n0.684113 0.164354 0.146058 O\n0.128657 0.523076 0.362586 O\n0.871320 0.476928 0.637402 O\n0.238933 0.202184 0.641789 O\n0.761058 0.797815 0.358211 O\n0.553782 0.833408 0.613138 F\n0.446238 0.166600 0.386869 F\n0.620852 0.515052 0.880066 F\n0.379080 0.484896 0.119928 F\n",
"nsites": 24,
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"elements": [
"Li",
"Mn",
"O",
"F"
],
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"density": 3.5267552597187004,
"density_atomic": 0.10635505451761484,
"volume": 225.65923273561998,
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"formula_full": "Li8 Mn4 O8 F4",
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"energy": -156.88646273999998,
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},
{
"id": "mp-15113",
"created_at": "2022-09-04T14:40:30.112575Z",
"structure_string": "Na4 Si6 O14\n1.0\n2.452749 4.504568 0.000000\n-2.452749 4.504568 0.000000\n0.000000 2.480855 11.439114\nNa Si O\n4 6 14\ndirect\n0.147328 0.560155 0.681933 Na\n0.439845 0.852672 0.818067 Na\n0.852672 0.439845 0.318067 Na\n0.560155 0.147328 0.181933 Na\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.827051 0.259263 0.615182 Si\n0.740737 0.172949 0.884818 Si\n0.172949 0.740737 0.384818 Si\n0.259263 0.827051 0.115182 Si\n0.647704 0.352296 0.750000 O\n0.352296 0.647704 0.250000 O\n0.990253 0.255624 0.910870 O\n0.744376 0.009747 0.589130 O\n0.009747 0.744376 0.089130 O\n0.255624 0.990253 0.410870 O\n0.680773 0.589521 0.536600 O\n0.410479 0.319227 0.963400 O\n0.319227 0.410479 0.463400 O\n0.589521 0.680773 0.036600 O\n0.078583 0.203252 0.127273 O\n0.796748 0.921417 0.372727 O\n0.921417 0.796748 0.872727 O\n0.203252 0.078583 0.627273 O\n",
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"formula_full": "Na4 Si6 O14",
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{
"id": "mp-1202801",
"created_at": "2022-09-04T14:41:36.701337Z",
"structure_string": "Li20 P20 O60\n1.0\n5.521558 0.000000 0.000000\n0.000000 13.312980 0.000000\n0.000000 10.635230 16.540545\nLi P O\n20 20 60\ndirect\n0.505393 0.873522 0.181780 Li\n0.494607 0.873522 0.681780 Li\n0.515581 0.111170 0.065996 Li\n0.484419 0.111170 0.565996 Li\n0.494216 0.347043 0.950543 Li\n0.505784 0.347043 0.450543 Li\n0.492776 0.581703 0.835452 Li\n0.507224 0.581703 0.335452 Li\n0.007217 0.729106 0.758434 Li\n0.992783 0.729106 0.258434 Li\n0.478806 0.375737 0.681714 Li\n0.521194 0.375737 0.181714 Li\n0.523687 0.612275 0.566270 Li\n0.476313 0.612275 0.066270 Li\n0.466750 0.848182 0.449547 Li\n0.533250 0.848182 0.949547 Li\n0.522263 0.084520 0.332984 Li\n0.477737 0.084520 0.832984 Li\n0.039111 0.233171 0.256366 Li\n0.960889 0.233171 0.756366 Li\n0.814623 0.999221 0.999587 P\n0.185377 0.999221 0.499587 P\n0.156683 0.205613 0.906720 P\n0.843317 0.205613 0.406720 P\n0.811556 0.401137 0.802939 P\n0.188444 0.401137 0.302939 P\n0.171023 0.591605 0.691689 P\n0.828977 0.591605 0.191689 P\n0.840261 0.791599 0.591751 P\n0.159739 0.791599 0.091751 P\n0.156070 0.665080 0.425433 P\n0.843930 0.665080 0.925433 P\n0.825678 0.865452 0.325562 P\n0.174322 0.865452 0.825562 P\n0.187722 0.056323 0.213545 P\n0.812278 0.056323 0.713545 P\n0.848099 0.252134 0.110144 P\n0.151901 0.252134 0.610144 P\n0.190133 0.458420 0.017155 P\n0.809867 0.458420 0.517155 P\n0.931000 0.129985 0.964587 O\n0.069000 0.129985 0.464587 O\n0.048913 0.340179 0.859372 O\n0.951087 0.340179 0.359372 O\n0.919982 0.518650 0.724144 O\n0.080018 0.518650 0.224144 O\n0.073319 0.706904 0.607741 O\n0.926681 0.706904 0.107741 O\n0.057978 0.919848 0.021852 O\n0.942022 0.919848 0.521852 O\n0.923219 0.749936 0.409378 O\n0.076781 0.749936 0.909378 O\n0.078159 0.936774 0.290596 O\n0.921841 0.936774 0.790596 O\n0.950735 0.116799 0.156445 O\n0.049265 0.116799 0.656445 O\n0.081213 0.325432 0.056520 O\n0.918787 0.325432 0.556520 O\n0.055309 0.536371 0.495673 O\n0.944691 0.536371 0.995673 O\n0.677205 0.970827 0.073889 O\n0.322795 0.970827 0.573889 O\n0.686082 0.994909 0.933926 O\n0.313918 0.994909 0.433926 O\n0.356424 0.204625 0.958651 O\n0.643576 0.204625 0.458651 O\n0.204695 0.171056 0.846743 O\n0.795305 0.171056 0.346743 O\n0.648026 0.439658 0.845353 O\n0.351974 0.439658 0.345353 O\n0.718219 0.322583 0.775410 O\n0.281781 0.322583 0.275410 O\n0.248454 0.630670 0.747295 O\n0.751546 0.630670 0.247295 O\n0.343710 0.527520 0.669352 O\n0.656290 0.527520 0.169352 O\n0.784879 0.790584 0.667159 O\n0.215121 0.790584 0.167159 O\n0.644223 0.761105 0.553292 O\n0.355777 0.761105 0.053292 O\n0.350110 0.697609 0.463335 O\n0.649890 0.697609 0.963335 O\n0.214004 0.665087 0.350606 O\n0.785996 0.665087 0.850606 O\n0.659207 0.931406 0.348215 O\n0.340793 0.931406 0.848215 O\n0.741956 0.824688 0.271458 O\n0.258044 0.824688 0.771458 O\n0.274266 0.135280 0.241625 O\n0.725734 0.135280 0.741625 O\n0.357050 0.019880 0.171199 O\n0.642950 0.019880 0.671199 O\n0.794728 0.286380 0.170027 O\n0.205272 0.286380 0.670027 O\n0.652705 0.257004 0.055640 O\n0.347295 0.257004 0.555640 O\n0.322530 0.467181 0.080441 O\n0.677470 0.467181 0.580441 O\n0.321086 0.484690 0.942366 O\n0.678914 0.484690 0.442366 O\n",
"nsites": 100,
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"elements": [
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"formula_full": "Li20 P20 O60",
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{
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"band_gap": 2.2473,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.718000Z",
"spacegroup": 1
}
]
}