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{
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"structure_string": "Ba2 Na7 Ti16 Bi7 O48\n1.0\n4.872712 0.048356 2.869002\n1.674331 4.575951 2.868860\n0.395068 0.277597 45.039702\nBa Na Ti Bi O\n2 7 16 7 48\ndirect\n0.764550 0.764534 0.843245 Ba\n0.758003 0.758188 0.971538 Ba\n0.266652 0.264470 0.038194 Na\n0.278663 0.276913 0.159938 Na\n0.278524 0.278322 0.284659 Na\n0.279066 0.278766 0.409527 Na\n0.279470 0.279082 0.534443 Na\n0.283215 0.280293 0.658355 Na\n0.288135 0.288501 0.780316 Na\n0.997059 0.991107 0.007378 Ti\n0.022885 0.015900 0.128410 Ti\n0.514733 0.516850 0.065531 Ti\n0.019905 0.019374 0.252524 Ti\n0.511370 0.510892 0.189980 Ti\n0.020996 0.020993 0.377231 Ti\n0.515681 0.514251 0.314038 Ti\n0.022046 0.020887 0.501996 Ti\n0.516364 0.514773 0.438829 Ti\n0.023938 0.022405 0.626660 Ti\n0.516418 0.515483 0.563720 Ti\n0.023272 0.040771 0.749581 Ti\n0.522883 0.517739 0.687290 Ti\n0.024923 0.021657 0.872057 Ti\n0.521722 0.518602 0.812091 Ti\n0.518319 0.511629 0.941104 Ti\n0.794872 0.783575 0.100185 Bi\n0.789129 0.790605 0.223765 Bi\n0.790935 0.792073 0.348364 Bi\n0.791406 0.792097 0.473298 Bi\n0.793837 0.794770 0.597381 Bi\n0.796158 0.791612 0.723446 Bi\n0.279925 0.282370 0.913379 Bi\n0.187656 0.303413 0.096407 O\n0.267262 0.743354 0.030822 O\n0.746552 0.223545 0.037124 O\n0.226759 0.802015 0.089356 O\n0.693969 0.229714 0.101643 O\n0.185311 0.309258 0.219570 O\n0.778768 0.715948 0.034100 O\n0.310668 0.742232 0.149962 O\n0.746179 0.182135 0.165251 O\n0.231294 0.803888 0.212100 O\n0.689594 0.231731 0.226431 O\n0.186176 0.310105 0.344169 O\n0.802704 0.683762 0.155515 O\n0.310621 0.747203 0.273746 O\n0.749001 0.185170 0.289389 O\n0.232274 0.804799 0.336575 O\n0.691070 0.233952 0.350795 O\n0.186503 0.310373 0.469080 O\n0.803089 0.688926 0.279887 O\n0.310582 0.747816 0.398611 O\n0.749489 0.186047 0.414211 O\n0.232775 0.805015 0.461476 O\n0.691375 0.234536 0.475666 O\n0.188742 0.312168 0.593467 O\n0.802992 0.690275 0.404603 O\n0.311042 0.748122 0.523461 O\n0.750598 0.185560 0.539070 O\n0.235274 0.805873 0.586127 O\n0.692852 0.235064 0.600405 O\n0.204498 0.314084 0.715833 O\n0.804109 0.690428 0.529402 O\n0.318864 0.752288 0.647452 O\n0.757344 0.188007 0.663299 O\n0.236403 0.800003 0.711641 O\n0.699309 0.236399 0.723890 O\n0.239643 0.265751 0.843293 O\n0.808639 0.694426 0.653782 O\n0.285595 0.773590 0.775510 O\n0.745283 0.248068 0.781725 O\n0.259791 0.782361 0.838929 O\n0.724677 0.258710 0.846479 O\n0.229943 0.261226 0.967435 O\n0.799768 0.713776 0.778721 O\n0.259056 0.728481 0.904202 O\n0.726141 0.227026 0.908095 O\n0.254788 0.786223 0.964917 O\n0.720784 0.253011 0.973364 O\n0.783539 0.709061 0.906347 O\n",
"nsites": 80,
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"elements": [
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"Na",
"Ti",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Na-O-Ti",
"density": 5.739985454365804,
"density_atomic": 0.08056898838677716,
"volume": 992.9378735147363,
"volume_molar": 7.4745145503010235,
"formula_full": "Ba2 Na7 Ti16 Bi7 O48",
"formula_reduced": "Ba2Na7Ti16Bi7O48",
"formula_anonymous": "A2B7C7D16E48",
"energy": -636.94052482,
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"energy_uncorrected": -603.96452482,
"band_gap": 2.4513,
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"updated_at": "2021-11-28T01:35:01.001000Z",
"spacegroup": 1
},
{
"id": "mp-1210239",
"created_at": "2022-09-04T14:40:28.650496Z",
"structure_string": "Sm4 Se6 O40\n1.0\n0.000000 -6.791475 0.000000\n-6.818482 3.395738 1.646205\n0.168030 0.000000 -20.375535\nSm Se O\n4 6 40\ndirect\n0.838587 0.713198 0.609937 Sm\n0.161413 0.286802 0.390063 Sm\n0.125389 0.286802 0.890063 Sm\n0.874611 0.713198 0.109937 Sm\n0.766273 0.578261 0.916427 Se\n0.233727 0.421739 0.083573 Se\n0.188012 0.421739 0.583573 Se\n0.811988 0.578261 0.416427 Se\n0.728341 0.000000 0.750000 Se\n0.271659 0.000000 0.250000 Se\n0.305963 0.635843 0.848096 O\n0.694037 0.364157 0.151904 O\n0.670120 0.364157 0.651904 O\n0.329880 0.635843 0.348096 O\n0.371356 0.738233 0.906684 O\n0.628644 0.261767 0.093316 O\n0.633124 0.261767 0.593316 O\n0.366876 0.738233 0.406684 O\n0.507887 0.409294 0.888507 O\n0.492113 0.590706 0.111493 O\n0.098592 0.590706 0.611493 O\n0.901408 0.409294 0.388507 O\n0.782430 0.697109 0.996785 O\n0.217570 0.302891 0.003215 O\n0.085321 0.302891 0.503215 O\n0.914679 0.697109 0.496785 O\n0.569159 0.972215 0.813911 O\n0.430841 0.027785 0.186089 O\n0.596943 0.027785 0.686089 O\n0.403057 0.972215 0.313911 O\n0.838797 0.733529 0.864100 O\n0.161203 0.266471 0.135900 O\n0.105268 0.266471 0.635900 O\n0.894732 0.733529 0.364100 O\n0.461132 0.536790 0.584383 O\n0.538868 0.463210 0.415617 O\n0.924342 0.463210 0.915617 O\n0.075658 0.536790 0.084383 O\n0.167511 0.980583 0.876509 O\n0.832489 0.019417 0.123491 O\n0.186929 0.019417 0.623491 O\n0.813071 0.980583 0.376509 O\n0.757424 0.975438 0.595283 O\n0.242576 0.024562 0.404717 O\n0.781987 0.024562 0.904717 O\n0.218013 0.975438 0.095283 O\n0.781536 0.805860 0.720618 O\n0.218464 0.194140 0.279382 O\n0.975676 0.194140 0.779382 O\n0.024324 0.805860 0.220618 O\n",
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],
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"formula_full": "Sm4 Se6 O40",
"formula_reduced": "Sm2Se3O20",
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"spacegroup": 15
},
{
"id": "mp-1100713",
"created_at": "2022-09-04T14:40:28.662640Z",
"structure_string": "Mg8 Si6\n1.0\n5.085032 0.746351 2.805351\n1.135991 6.204004 -3.778001\n-0.883152 0.680971 7.545023\nMg Si\n8 6\ndirect\n0.922781 0.429146 0.092637 Mg\n0.301733 0.969151 0.829003 Mg\n0.396239 0.340705 0.641541 Mg\n0.879070 0.357241 0.671919 Mg\n0.248479 0.591460 0.442757 Mg\n0.425785 0.728873 0.056917 Mg\n0.751428 0.892349 0.406406 Mg\n0.788117 0.976718 0.857212 Mg\n0.692435 0.603958 0.549143 Si\n0.469740 0.332255 0.990292 Si\n0.301183 0.160918 0.250940 Si\n0.203565 0.988464 0.509796 Si\n0.993521 0.718137 0.951394 Si\n0.875945 0.160657 0.250051 Si\n",
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"elements": [
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],
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"density": 2.276534535297688,
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"volume": 264.7434627038763,
"volume_molar": 11.38801712637538,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
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"updated_at": "2021-11-28T01:34:55.579000Z",
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},
{
"id": "mp-1207080",
"created_at": "2022-09-04T14:40:28.665172Z",
"structure_string": "Tb1 H1 Se1\n1.0\n1.931818 -3.346008 0.000000\n1.931818 3.346008 0.000000\n0.000000 0.000000 3.924848\nTb H Se\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.000000 H\n0.666667 0.333333 0.500000 Se\n",
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"H",
"Se"
],
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"density": 7.818204531000963,
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"volume": 50.7394810689117,
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"formula_full": "Tb1 H1 Se1",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:02.110000Z",
"spacegroup": 187
}
]
}