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{
"id": "mp-646218",
"created_at": "2022-09-04T14:47:08.562544Z",
"structure_string": "Ba8 Y8 Co32 O64\n1.0\n10.211141 0.000000 0.000000\n0.000000 10.952950 0.000000\n0.000000 0.000000 12.968764\nBa Y Co O\n8 8 32 64\ndirect\n0.528913 0.074893 0.626873 Ba\n0.999626 0.426905 0.101453 Ba\n0.999626 0.926905 0.898547 Ba\n0.528913 0.574893 0.373127 Ba\n0.499626 0.073095 0.101453 Ba\n0.028913 0.925107 0.373127 Ba\n0.499626 0.573095 0.898547 Ba\n0.028913 0.425107 0.626873 Ba\n0.423683 0.438527 0.626263 Y\n0.423683 0.938527 0.373737 Y\n0.380371 0.905149 0.854730 Y\n0.923683 0.561473 0.373737 Y\n0.923683 0.061473 0.626263 Y\n0.880371 0.094851 0.145270 Y\n0.880371 0.594851 0.854730 Y\n0.380371 0.405149 0.145270 Y\n0.211800 0.667691 0.259807 Co\n0.712653 0.842570 0.772382 Co\n0.730786 0.320130 0.519533 Co\n0.703424 0.581533 0.116482 Co\n0.194174 0.155322 0.984641 Co\n0.230786 0.679870 0.480467 Co\n0.194174 0.655322 0.015359 Co\n0.210813 0.401187 0.371031 Co\n0.461102 0.746484 0.628140 Co\n0.710812 0.098813 0.371031 Co\n0.730786 0.820130 0.480467 Co\n0.203424 0.918467 0.116482 Co\n0.710812 0.598813 0.628969 Co\n0.212653 0.657430 0.772382 Co\n0.961102 0.753516 0.628140 Co\n0.461102 0.246484 0.371860 Co\n0.960537 0.752138 0.126054 Co\n0.711800 0.332309 0.740193 Co\n0.703424 0.081533 0.883518 Co\n0.961102 0.253516 0.371860 Co\n0.460537 0.247862 0.873946 Co\n0.210813 0.901187 0.628969 Co\n0.694174 0.344678 0.984641 Co\n0.211800 0.167691 0.740193 Co\n0.712653 0.342570 0.227618 Co\n0.960537 0.252138 0.873946 Co\n0.460537 0.747862 0.126054 Co\n0.212653 0.157430 0.227618 Co\n0.230786 0.179870 0.519533 Co\n0.203424 0.418467 0.883518 Co\n0.694174 0.844678 0.015359 Co\n0.711800 0.832309 0.259807 Co\n0.783608 0.500196 0.237610 O\n0.011217 0.419526 0.877767 O\n0.043219 0.890895 0.701372 O\n0.271385 0.250222 0.871159 O\n0.634824 0.462631 0.552612 O\n0.789692 0.487821 0.727934 O\n0.134824 0.037369 0.552612 O\n0.539975 0.854143 0.730707 O\n0.615465 0.717995 0.547033 O\n0.789692 0.987821 0.272066 O\n0.271385 0.750222 0.128841 O\n0.543219 0.609105 0.701372 O\n0.134824 0.537369 0.447388 O\n0.283608 0.999804 0.237610 O\n0.003046 0.672973 0.001640 O\n0.543219 0.109105 0.298628 O\n0.511217 0.080474 0.877767 O\n0.511217 0.580474 0.122233 O\n0.277759 0.774659 0.366736 O\n0.021193 0.178529 0.752958 O\n0.303256 0.277001 0.296096 O\n0.039975 0.145857 0.269293 O\n0.749698 0.013161 0.019378 O\n0.773576 0.272873 0.104468 O\n0.874963 0.377633 0.448145 O\n0.883742 0.121024 0.448181 O\n0.539975 0.354143 0.269293 O\n0.883742 0.621024 0.551819 O\n0.874963 0.877633 0.551855 O\n0.374963 0.622367 0.551855 O\n0.773576 0.772873 0.895532 O\n0.503046 0.827027 0.001640 O\n0.634824 0.962631 0.447388 O\n0.303256 0.777001 0.703904 O\n0.021193 0.678529 0.247042 O\n0.783608 0.000196 0.762390 O\n0.803256 0.222999 0.296096 O\n0.115465 0.782005 0.547033 O\n0.289692 0.012179 0.727934 O\n0.521193 0.821471 0.247042 O\n0.011217 0.919526 0.122233 O\n0.043219 0.390894 0.298628 O\n0.777759 0.725341 0.366736 O\n0.249698 0.986839 0.980622 O\n0.749698 0.513161 0.980622 O\n0.374963 0.122367 0.448145 O\n0.771385 0.249778 0.871159 O\n0.283608 0.499804 0.762390 O\n0.771385 0.749778 0.128841 O\n0.503046 0.327027 0.998360 O\n0.383742 0.378976 0.448181 O\n0.273576 0.227127 0.104468 O\n0.777759 0.225341 0.633264 O\n0.003046 0.172973 0.998360 O\n0.273576 0.727127 0.895532 O\n0.383742 0.878976 0.551819 O\n0.521193 0.321471 0.752958 O\n0.115465 0.282005 0.452967 O\n0.803256 0.722999 0.703904 O\n0.289692 0.512179 0.272066 O\n0.615465 0.217995 0.452967 O\n0.039975 0.645857 0.730707 O\n0.277759 0.274659 0.633264 O\n0.249698 0.486839 0.019378 O\n",
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"elements": [
"Ba",
"Y",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Y",
"density": 5.403290245150156,
"density_atomic": 0.07721720136664613,
"volume": 1450.4540182464868,
"volume_molar": 7.798962735524958,
"formula_full": "Ba8 Y8 Co32 O64",
"formula_reduced": "BaY(CoO2)4",
"formula_anonymous": "ABC4D8",
"energy": -830.33773253,
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"energy_uncorrected": -733.95373253,
"band_gap": 0.6661000000000001,
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"updated_at": "2021-11-28T01:37:53.764000Z",
"spacegroup": 29
},
{
"id": "mp-862589",
"created_at": "2022-09-04T14:47:08.558450Z",
"structure_string": "Re6 Pt2\n1.0\n2.797280 -4.845032 0.000000\n2.797280 4.845032 0.000000\n0.000000 0.000000 4.437120\nRe Pt\n6 2\ndirect\n0.159275 0.318551 0.250000 Re\n0.681449 0.840725 0.250000 Re\n0.159275 0.840725 0.250000 Re\n0.840725 0.681449 0.750000 Re\n0.318551 0.159275 0.750000 Re\n0.840725 0.159275 0.750000 Re\n0.333333 0.666667 0.750000 Pt\n0.666667 0.333333 0.250000 Pt\n",
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"elements": [
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],
"chemical_system": "Pt-Re",
"density": 20.812139566556315,
"density_atomic": 0.06651601569838606,
"volume": 120.27178591507416,
"volume_molar": 9.053670302964525,
"formula_full": "Re6 Pt2",
"formula_reduced": "Re3Pt",
"formula_anonymous": "AB3",
"energy": -88.68490379,
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"updated_at": "2021-11-28T01:37:52.056000Z",
"spacegroup": 194
},
{
"id": "mp-818570",
"created_at": "2022-09-04T14:47:08.558438Z",
"structure_string": "Mn4 S4 O24\n1.0\n8.910660 0.000000 0.000000\n0.000000 7.478514 0.000000\n0.000000 6.022232 9.028348\nMn S O\n4 4 24\ndirect\n0.720453 0.122271 0.697732 Mn\n0.779547 0.122271 0.197732 Mn\n0.279547 0.877729 0.302268 Mn\n0.220453 0.877729 0.802268 Mn\n0.596925 0.578024 0.782713 S\n0.903075 0.578024 0.282713 S\n0.403075 0.421976 0.217287 S\n0.096925 0.421976 0.717287 S\n0.673126 0.510326 0.918358 O\n0.826874 0.510326 0.418358 O\n0.326874 0.489674 0.081642 O\n0.173126 0.489674 0.581642 O\n0.654457 0.528697 0.681658 O\n0.845543 0.528697 0.181658 O\n0.345543 0.471303 0.318342 O\n0.154457 0.471303 0.818342 O\n0.959517 0.302061 0.752855 O\n0.540483 0.302061 0.252855 O\n0.040483 0.697939 0.247145 O\n0.459517 0.697939 0.747145 O\n0.832231 0.987725 0.661931 O\n0.667769 0.987725 0.161931 O\n0.167769 0.012275 0.338069 O\n0.332231 0.012275 0.838069 O\n0.572924 0.204899 0.596223 O\n0.927076 0.204899 0.096223 O\n0.427076 0.795101 0.403777 O\n0.072924 0.795101 0.903777 O\n0.686458 0.010073 0.870779 O\n0.813542 0.010073 0.370779 O\n0.313542 0.989927 0.129221 O\n0.186458 0.989927 0.629221 O\n",
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"elements": [
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"S",
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],
"chemical_system": "Mn-O-S",
"density": 2.0203443007803616,
"density_atomic": 0.053188348269221045,
"volume": 601.6355281052732,
"volume_molar": 11.322293238959036,
"formula_full": "Mn4 S4 O24",
"formula_reduced": "MnSO6",
"formula_anonymous": "ABC6",
"energy": -206.38799727,
"energy_per_atom": -6.4496249146875,
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"updated_at": "2021-11-28T01:37:56.222000Z",
"spacegroup": 14
},
{
"id": "mp-756868",
"created_at": "2022-09-04T14:47:08.555552Z",
"structure_string": "Rb6 Dy2 O6\n1.0\n6.255421 3.882746 0.000000\n-6.255421 3.882746 0.000000\n0.000000 1.143237 7.213508\nRb Dy O\n6 2 6\ndirect\n0.636623 0.636623 0.643158 Rb\n0.205944 0.794056 0.500000 Rb\n0.794056 0.205944 0.500000 Rb\n0.740013 0.259987 0.000000 Rb\n0.259987 0.740013 0.000000 Rb\n0.363377 0.363377 0.356842 Rb\n0.822219 0.822219 0.149596 Dy\n0.177781 0.177781 0.850404 Dy\n0.897065 0.897065 0.844430 O\n0.831091 0.553237 0.269070 O\n0.553237 0.831091 0.269070 O\n0.168909 0.446763 0.730930 O\n0.446763 0.168909 0.730930 O\n0.102935 0.102935 0.155570 O\n",
"nsites": 14,
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"elements": [
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"Dy",
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],
"chemical_system": "Dy-O-Rb",
"density": 4.425195042472092,
"density_atomic": 0.03995360738065868,
"volume": 350.4064067761081,
"volume_molar": 15.07283360579672,
"formula_full": "Rb6 Dy2 O6",
"formula_reduced": "Rb3DyO3",
"formula_anonymous": "AB3C3",
"energy": -75.63576531,
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"spacegroup": 12
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{
"id": "mp-1277600",
"created_at": "2022-09-04T14:47:08.554739Z",
"structure_string": "Li10 Mn6 O16\n1.0\n4.994131 -0.119911 0.231565\n-1.811200 4.570635 6.063596\n1.242827 -5.137906 5.748540\nLi Mn O\n10 6 16\ndirect\n0.000094 0.375026 0.874975 Li\n0.000000 0.874998 0.374957 Li\n0.996276 0.627716 0.122345 Li\n0.003800 0.122311 0.627612 Li\n0.499712 0.126355 0.126600 Li\n0.500282 0.623706 0.623355 Li\n0.495817 0.497375 0.990350 Li\n0.504116 0.990278 0.497386 Li\n0.504194 0.252602 0.759609 Li\n0.495786 0.759772 0.252556 Li\n0.500135 0.875067 0.874871 Mn\n0.499945 0.374983 0.374961 Mn\n0.000203 0.502598 0.502455 Mn\n0.999414 0.001565 0.001926 Mn\n0.999722 0.247401 0.247614 Mn\n0.000408 0.748218 0.748235 Mn\n0.222586 0.254775 0.018569 O\n0.223651 0.731617 0.494588 O\n0.777339 0.495255 0.731550 O\n0.776311 0.018409 0.255453 O\n0.241690 0.482866 0.267129 O\n0.269318 0.993789 0.755422 O\n0.730776 0.756163 0.994560 O\n0.758217 0.267098 0.482927 O\n0.748720 0.600315 0.380388 O\n0.748926 0.101386 0.882175 O\n0.748371 0.369654 0.149721 O\n0.749294 0.867753 0.648829 O\n0.251172 0.648614 0.867783 O\n0.251274 0.149686 0.369661 O\n0.250826 0.882258 0.101122 O\n0.251623 0.380389 0.600314 O\n",
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"elements": [
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"density": 3.809894871683103,
"density_atomic": 0.11208656601125758,
"volume": 285.49362460427267,
"volume_molar": 5.372758729529779,
"formula_full": "Li10 Mn6 O16",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -221.99477899,
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"spacegroup": 12
},
{
"id": "mp-1096532",
"created_at": "2022-09-04T14:47:08.552802Z",
"structure_string": "Li1 Y2 In1\n1.0\n-6.381169 6.438649 9.157633\n6.381169 -6.438649 9.157633\n6.381169 6.438649 -9.157633\nLi Y In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.734662 0.000000 0.734662 Y\n0.265338 0.000000 0.265338 Y\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
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"volume": 1505.0059718960822,
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"formula_full": "Li1 Y2 In1",
"formula_reduced": "LiY2In",
"formula_anonymous": "ABC2",
"energy": -9.02406762,
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"band_gap": 0.0415999999999998,
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"updated_at": "2021-11-28T01:37:55.099000Z",
"spacegroup": 71
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{
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