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{
"id": "mp-773120",
"created_at": "2022-09-04T14:39:05.693853Z",
"structure_string": "Mn6 Cr2 O16\n1.0\n2.884032 -4.995290 0.000000\n2.884032 4.995290 0.000000\n0.000000 0.000000 8.899738\nMn Cr O\n6 2 16\ndirect\n0.167912 0.832088 0.210896 Mn\n0.167912 0.335823 0.210896 Mn\n0.664177 0.832088 0.210896 Mn\n0.335823 0.167912 0.710896 Mn\n0.832088 0.664177 0.710896 Mn\n0.832088 0.167912 0.710896 Mn\n0.333333 0.666667 0.490508 Cr\n0.666667 0.333333 0.990508 Cr\n0.168237 0.831763 0.600679 O\n0.041500 0.520750 0.338420 O\n0.333333 0.666667 0.100302 O\n0.000000 0.000000 0.317186 O\n0.000000 0.000000 0.817186 O\n0.168237 0.336474 0.600679 O\n0.479250 0.958500 0.338420 O\n0.479250 0.520750 0.338420 O\n0.336474 0.168237 0.100679 O\n0.663526 0.831763 0.600679 O\n0.520750 0.479250 0.838420 O\n0.520750 0.041500 0.838420 O\n0.666667 0.333333 0.600302 O\n0.831763 0.663526 0.100679 O\n0.958500 0.479250 0.838420 O\n0.831763 0.168237 0.100679 O\n",
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"formula_full": "Mn6 Cr2 O16",
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{
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"structure_string": "Ni1\n1.0\n0.000000 1.752899 1.752899\n1.752899 0.000000 1.752899\n1.752899 1.752899 0.000000\nNi\n1\ndirect\n0.000000 0.000000 0.000000 Ni\n",
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"formula_full": "Ni1",
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"updated_at": "2021-11-28T01:34:29.412000Z",
"spacegroup": 225
},
{
"id": "mp-568694",
"created_at": "2022-09-04T14:39:05.689742Z",
"structure_string": "Na6 U3 Br18\n1.0\n6.357030 -11.010699 0.000000\n6.357030 11.010699 0.000000\n0.000000 0.000000 6.684005\nNa U Br\n6 3 18\ndirect\n0.000000 0.338565 0.000000 Na\n0.661435 0.661435 0.000000 Na\n0.338565 0.000000 0.000000 Na\n0.000000 0.661435 0.000000 Na\n0.338565 0.338565 0.000000 Na\n0.661435 0.000000 0.000000 Na\n0.333333 0.666667 0.492475 U\n0.666667 0.333333 0.507525 U\n0.000000 0.000000 0.000000 U\n0.437315 0.562685 0.249302 Br\n0.770971 0.229029 0.270409 Br\n0.229029 0.770971 0.729591 Br\n0.770971 0.541942 0.270409 Br\n0.210282 0.105141 0.765722 Br\n0.458058 0.229029 0.270409 Br\n0.541942 0.770971 0.729591 Br\n0.894859 0.789718 0.765722 Br\n0.562685 0.437315 0.750698 Br\n0.562685 0.125371 0.750698 Br\n0.874629 0.437315 0.750698 Br\n0.125371 0.562685 0.249302 Br\n0.437315 0.874629 0.249302 Br\n0.229029 0.458058 0.729591 Br\n0.105141 0.210282 0.234278 Br\n0.105141 0.894859 0.234278 Br\n0.789718 0.894859 0.234278 Br\n0.894859 0.105141 0.765722 Br\n",
"nsites": 27,
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"elements": [
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"density": 4.064480591252669,
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"volume": 935.6984567269897,
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"formula_full": "Na6 U3 Br18",
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"formula_anonymous": "AB2C6",
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"spacegroup": 164
},
{
"id": "mp-1035986",
"created_at": "2022-09-04T14:39:05.688388Z",
"structure_string": "Y1 Mg14 Zn1 O16\n1.0\n8.716976 0.000000 0.000000\n0.000000 8.716976 0.000000\n0.000000 0.000000 4.350721\nY Mg Zn O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.264133 0.000000 0.500000 Mg\n0.735867 0.000000 0.500000 Mg\n0.252910 0.500000 0.500000 Mg\n0.747090 0.500000 0.500000 Mg\n0.000000 0.264133 0.500000 Mg\n0.500000 0.252910 0.500000 Mg\n0.000000 0.735867 0.500000 Mg\n0.500000 0.747090 0.500000 Mg\n0.259090 0.259090 0.000000 Mg\n0.740910 0.259090 0.000000 Mg\n0.259090 0.740910 0.000000 Mg\n0.740910 0.740910 0.000000 Mg\n0.500000 0.500000 0.000000 Zn\n0.000000 0.257299 0.000000 O\n0.500000 0.236664 0.000000 O\n0.000000 0.742701 0.000000 O\n0.500000 0.763336 0.000000 O\n0.247365 0.247365 0.500000 O\n0.752635 0.247365 0.500000 O\n0.247365 0.752635 0.500000 O\n0.752635 0.752635 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257299 0.000000 0.000000 O\n0.742701 0.000000 0.000000 O\n0.236664 0.500000 0.000000 O\n0.763336 0.500000 0.000000 O\n",
"nsites": 32,
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"elements": [
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"Mg",
"Zn",
"O"
],
"chemical_system": "Mg-O-Y-Zn",
"density": 3.7700785811227124,
"density_atomic": 0.09679591816917726,
"volume": 330.59245271139713,
"volume_molar": 6.22148213881774,
"formula_full": "Y1 Mg14 Zn1 O16",
"formula_reduced": "YMg14ZnO16",
"formula_anonymous": "ABC14D16",
"energy": -202.43682533,
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"updated_at": "2021-11-28T01:34:40.565000Z",
"spacegroup": 123
},
{
"id": "mp-1193601",
"created_at": "2022-09-04T14:39:05.688352Z",
"structure_string": "Ba2 Br4 O22\n1.0\n3.535533 -6.123722 0.000000\n3.535533 6.123722 0.000000\n0.000000 0.000000 11.986108\nBa Br O\n2 4 22\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.531862 Br\n0.333333 0.666667 0.031862 Br\n0.333333 0.666667 0.468138 Br\n0.666667 0.333333 0.968138 Br\n0.666667 0.333333 0.395719 O\n0.333333 0.666667 0.895719 O\n0.333333 0.666667 0.604281 O\n0.666667 0.333333 0.104281 O\n0.736787 0.577838 0.582360 O\n0.422162 0.158948 0.582360 O\n0.841052 0.263213 0.582360 O\n0.263213 0.422162 0.082360 O\n0.577838 0.841052 0.082360 O\n0.158948 0.736787 0.082360 O\n0.263213 0.422162 0.417640 O\n0.577838 0.841052 0.417640 O\n0.158948 0.736787 0.417640 O\n0.736787 0.577838 0.917640 O\n0.422162 0.158948 0.917640 O\n0.841052 0.263213 0.917640 O\n0.049816 0.914019 0.750000 O\n0.085981 0.135797 0.750000 O\n0.864203 0.950184 0.750000 O\n0.950184 0.085981 0.250000 O\n0.914019 0.864203 0.250000 O\n0.135797 0.049816 0.250000 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.027468037417436,
"density_atomic": 0.053948514068572075,
"volume": 519.0133682720191,
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"formula_full": "Ba2 Br4 O22",
"formula_reduced": "BaBr2O11",
"formula_anonymous": "AB2C11",
"energy": -120.66226569,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:25.012000Z",
"spacegroup": 176
},
{
"id": "mp-1174205",
"created_at": "2022-09-04T14:39:05.686975Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n3.086110 0.000000 0.000000\n0.234798 5.118384 0.000000\n0.945670 2.217023 9.723046\nLi Mn Co O\n4 3 1 8\ndirect\n0.007439 0.251843 0.251131 Li\n0.500000 0.000000 0.500000 Li\n0.992561 0.748157 0.748869 Li\n0.500000 0.500000 0.000000 Li\n0.484916 0.749761 0.247127 Mn\n0.000000 0.500000 0.500000 Mn\n0.515084 0.250239 0.752873 Mn\n0.000000 0.000000 0.000000 Co\n0.467363 0.100450 0.121027 O\n0.024057 0.855130 0.375587 O\n0.533894 0.605224 0.627833 O\n0.042113 0.356108 0.878496 O\n0.466106 0.394776 0.372167 O\n0.975943 0.144870 0.624413 O\n0.532637 0.899550 0.878973 O\n0.957887 0.643892 0.121504 O\n",
"nsites": 16,
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.103191090987991,
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"volume": 153.58422386880963,
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"formula_full": "Li4 Mn3 Co1 O8",
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"energy": -114.01896772,
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"spacegroup": 2
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{
"id": "mp-758325",
"created_at": "2022-09-04T14:39:05.683710Z",
"structure_string": "Li8 Cu4 Si4 O16\n1.0\n5.033378 0.000000 0.000000\n0.000000 6.349562 0.000000\n0.000000 0.499798 10.710161\nLi Cu Si O\n8 4 4 16\ndirect\n0.319911 0.006292 0.587251 Li\n0.180089 0.006292 0.087251 Li\n0.317975 0.760773 0.833180 Li\n0.182025 0.760773 0.333180 Li\n0.817975 0.239227 0.666820 Li\n0.682025 0.239227 0.166820 Li\n0.819911 0.993708 0.912749 Li\n0.680089 0.993708 0.412749 Li\n0.278170 0.510484 0.584783 Cu\n0.221830 0.510484 0.084783 Cu\n0.778170 0.489516 0.915217 Cu\n0.721830 0.489516 0.415217 Cu\n0.818245 0.759863 0.665622 Si\n0.681755 0.759863 0.165622 Si\n0.318245 0.240137 0.834378 Si\n0.181755 0.240137 0.334378 Si\n0.714884 0.976056 0.595128 O\n0.785116 0.976056 0.095128 O\n0.708494 0.747140 0.811555 O\n0.148812 0.749047 0.667748 O\n0.791506 0.747140 0.311555 O\n0.351188 0.749047 0.167748 O\n0.710081 0.549869 0.591385 O\n0.789919 0.549869 0.091385 O\n0.210081 0.450131 0.908615 O\n0.289919 0.450131 0.408615 O\n0.648812 0.250953 0.832252 O\n0.208494 0.252860 0.688445 O\n0.851188 0.250953 0.332252 O\n0.291506 0.252860 0.188445 O\n0.214884 0.023944 0.904872 O\n0.285116 0.023944 0.404872 O\n",
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"volume": 342.29402175652405,
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"formula_full": "Li8 Cu4 Si4 O16",
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{
"id": "mp-1216632",
"created_at": "2022-09-04T14:39:05.680213Z",
"structure_string": "Tm2 Ni2 Ge2\n1.0\n2.057124 5.065741 0.000000\n-2.057124 5.065741 0.000000\n0.000000 4.510113 5.054532\nTm Ni Ge\n2 2 2\ndirect\n0.550066 0.550066 0.689927 Tm\n0.449934 0.449934 0.310073 Tm\n0.168549 0.168549 0.279913 Ni\n0.831451 0.831451 0.720087 Ni\n0.830096 0.830096 0.104323 Ge\n0.169904 0.169904 0.895677 Ge\n",
"nsites": 6,
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"volume": 105.34511427910125,
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"formula_full": "Tm2 Ni2 Ge2",
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"spacegroup": 12
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{
"id": "mp-655591",
"created_at": "2022-09-04T14:39:05.679694Z",
"structure_string": "Li2 B26 C4\n1.0\n-2.837602 4.021402 5.419954\n2.837602 -4.021402 5.419954\n2.837602 4.021402 -5.419954\nLi B C\n2 26 4\ndirect\n0.561966 0.250000 0.311966 Li\n0.438034 0.750000 0.688034 Li\n0.350685 0.333864 0.016821 B\n0.381950 0.677728 0.201352 B\n0.023624 0.319402 0.201352 B\n0.618050 0.322272 0.798648 B\n0.776428 0.767541 0.680609 B\n0.413067 0.404181 0.680609 B\n0.618050 0.819402 0.295778 B\n0.023624 0.822272 0.704222 B\n0.586933 0.267541 0.991113 B\n0.649315 0.666136 0.983179 B\n0.756633 0.574513 0.182120 B\n0.413067 0.732459 0.008887 B\n0.976376 0.680598 0.798648 B\n0.182957 0.166136 0.016821 B\n0.381950 0.180598 0.704222 B\n0.890811 0.250000 0.640811 B\n0.223572 0.904180 0.991113 B\n0.817043 0.833864 0.983179 B\n0.892393 0.074513 0.817880 B\n0.586933 0.595820 0.319391 B\n0.776428 0.095820 0.008887 B\n0.107607 0.925487 0.182120 B\n0.976376 0.177728 0.295778 B\n0.243367 0.425487 0.817880 B\n0.109189 0.750000 0.359189 B\n0.223572 0.232459 0.319391 B\n0.255303 0.881224 0.374079 C\n0.992855 0.618776 0.374079 C\n0.007145 0.381224 0.625921 C\n0.744697 0.118776 0.625921 C\n",
"nsites": 32,
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"density": 2.3023552145433435,
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"volume": 247.39137995206886,
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"formula_full": "Li2 B26 C4",
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"spacegroup": 74
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{
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}