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{
"id": "mp-1049240",
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{
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"updated_at": "2021-11-28T01:35:03.845000Z",
"spacegroup": 139
},
{
"id": "mp-1220217",
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"structure_string": "Nd1 Ga3 Ag1\n1.0\n-2.230224 2.230224 5.260692\n2.230224 -2.230224 5.260692\n2.230224 2.230224 -5.260692\nNd Ga Ag\n1 3 1\ndirect\n0.998256 0.998256 0.000000 Nd\n0.382598 0.382598 0.000000 Ga\n0.748753 0.248753 0.500000 Ga\n0.248753 0.748753 0.500000 Ga\n0.621639 0.621639 0.000000 Ag\n",
"nsites": 5,
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"formula_full": "Nd1 Ga3 Ag1",
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},
{
"id": "mp-1516857",
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"structure_string": "Ca2 Ni1 Bi1 O6\n1.0\n-0.000000 -4.016792 -4.016792\n4.016792 -0.000000 -4.016792\n4.016792 -4.016792 0.000000\nCa Ni Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ni\n-0.000000 -0.000000 0.000000 Bi\n0.741676 0.258324 0.258324 O\n0.258324 0.741676 0.741676 O\n0.741676 0.258324 0.741676 O\n0.258324 0.741676 0.258324 O\n0.741676 0.741676 0.258324 O\n0.258324 0.258324 0.741676 O\n",
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},
{
"id": "mp-862680",
"created_at": "2022-09-04T14:40:23.882788Z",
"structure_string": "Dy1 Mg1 Ag2\n1.0\n0.000000 3.508063 3.508063\n3.508063 0.000000 3.508063\n3.508063 3.508063 0.000000\nDy Mg Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
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"spacegroup": 225
},
{
"id": "mp-725973",
"created_at": "2022-09-04T14:40:23.906575Z",
"structure_string": "K8 Hg4 Cl16\n1.0\n7.892480 0.000000 0.000000\n0.000000 9.078457 0.000000\n0.000000 0.000000 12.004753\nK Hg Cl\n8 4 16\ndirect\n0.905309 0.000000 0.324810 K\n0.094691 0.000000 0.675190 K\n0.405309 0.000000 0.175190 K\n0.594691 0.000000 0.824810 K\n0.903504 0.500000 0.313982 K\n0.096496 0.500000 0.686018 K\n0.403504 0.500000 0.186018 K\n0.596496 0.500000 0.813982 K\n0.500000 0.249897 0.500000 Hg\n0.000000 0.750103 0.000000 Hg\n0.500000 0.750103 0.500000 Hg\n0.000000 0.249897 0.000000 Hg\n0.273572 0.000000 0.438839 Cl\n0.726428 0.000000 0.561161 Cl\n0.773572 0.000000 0.061161 Cl\n0.226428 0.000000 0.938839 Cl\n0.268992 0.500000 0.445561 Cl\n0.731008 0.500000 0.554439 Cl\n0.768992 0.500000 0.054439 Cl\n0.231008 0.500000 0.945561 Cl\n0.617364 0.248004 0.308004 Cl\n0.382636 0.248004 0.691996 Cl\n0.117364 0.751996 0.191996 Cl\n0.882636 0.751996 0.808004 Cl\n0.382636 0.751996 0.691996 Cl\n0.617364 0.751996 0.308004 Cl\n0.882636 0.248004 0.808004 Cl\n0.117364 0.248004 0.191996 Cl\n",
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"elements": [
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],
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"density": 3.2478663661424223,
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"volume": 860.159043411382,
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"formula_full": "K8 Hg4 Cl16",
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"energy": -88.19836046,
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"updated_at": "2021-11-28T01:34:48.783000Z",
"spacegroup": 55
},
{
"id": "mp-754790",
"created_at": "2022-09-04T14:40:23.916758Z",
"structure_string": "Ti6 N4 O6\n1.0\n1.928973 4.882635 0.000000\n-1.928973 4.882635 0.000000\n0.000000 0.090080 9.910029\nTi N O\n6 4 6\ndirect\n0.853034 0.853034 0.565320 Ti\n0.853386 0.853386 0.941111 Ti\n0.798665 0.798665 0.248919 Ti\n0.201441 0.201441 0.757576 Ti\n0.141651 0.141651 0.055599 Ti\n0.133516 0.133516 0.440327 Ti\n0.693617 0.693617 0.427716 N\n0.690164 0.690164 0.078005 N\n0.763820 0.763820 0.745313 N\n0.307854 0.307854 0.926875 N\n0.953459 0.953459 0.118152 O\n0.956625 0.956625 0.377650 O\n0.046793 0.046793 0.615447 O\n0.046665 0.046665 0.881085 O\n0.314492 0.314492 0.570181 O\n0.244826 0.244826 0.250725 O\n",
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],
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"density": 3.9070684229787513,
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"volume": 186.67464315332896,
"volume_molar": 7.026131108700733,
"formula_full": "Ti6 N4 O6",
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"spacegroup": 8
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{
"id": "mp-1227902",
"created_at": "2022-09-04T14:40:24.022817Z",
"structure_string": "Ca12 Al4 Fe4 Si12 O48\n1.0\n-6.039012 6.039012 6.039012\n6.039012 -6.039012 6.039012\n6.039012 6.039012 -6.039012\nCa Al Fe Si O\n12 4 4 12 48\ndirect\n0.124672 0.374672 0.750000 Ca\n0.375328 0.125328 0.250000 Ca\n0.250000 0.375328 0.125328 Ca\n0.750000 0.124672 0.374672 Ca\n0.125328 0.250000 0.375328 Ca\n0.374672 0.750000 0.124672 Ca\n0.875328 0.625328 0.250000 Ca\n0.624672 0.874672 0.750000 Ca\n0.750000 0.624672 0.874672 Ca\n0.250000 0.875328 0.625328 Ca\n0.874672 0.750000 0.624672 Ca\n0.625328 0.250000 0.875328 Ca\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.872924 0.122924 0.750000 Si\n0.627076 0.377076 0.250000 Si\n0.250000 0.627076 0.377076 Si\n0.750000 0.872924 0.122924 Si\n0.377076 0.250000 0.627076 Si\n0.122924 0.750000 0.872924 Si\n0.127076 0.877076 0.250000 Si\n0.372924 0.622924 0.750000 Si\n0.750000 0.372924 0.622924 Si\n0.250000 0.127076 0.877076 Si\n0.622924 0.750000 0.372924 Si\n0.877076 0.250000 0.127076 Si\n0.811273 0.507787 0.393787 O\n0.614000 0.417486 0.106213 O\n0.688727 0.082514 0.696513 O\n0.886000 0.992213 0.803487 O\n0.696513 0.688727 0.082514 O\n0.803487 0.886000 0.992213 O\n0.393787 0.811273 0.507787 O\n0.106213 0.614000 0.417486 O\n0.992213 0.803487 0.886000 O\n0.082514 0.696513 0.688727 O\n0.417486 0.106213 0.614000 O\n0.507787 0.393787 0.811273 O\n0.188727 0.492213 0.606213 O\n0.386000 0.582514 0.893787 O\n0.311273 0.917486 0.303487 O\n0.114000 0.007787 0.196513 O\n0.303487 0.311273 0.917486 O\n0.196513 0.114000 0.007787 O\n0.606213 0.188727 0.492213 O\n0.893787 0.386000 0.582514 O\n0.007787 0.196513 0.114000 O\n0.917486 0.303487 0.311273 O\n0.582514 0.893787 0.386000 O\n0.492213 0.606213 0.188727 O\n0.295683 0.491451 0.384175 O\n0.204317 0.588493 0.195768 O\n0.607275 0.911507 0.115825 O\n0.892725 0.008549 0.304232 O\n0.008549 0.304232 0.892725 O\n0.911507 0.115825 0.607275 O\n0.588493 0.195768 0.204317 O\n0.491451 0.384175 0.295683 O\n0.195768 0.204317 0.588493 O\n0.384175 0.295683 0.491451 O\n0.304232 0.892725 0.008549 O\n0.115825 0.607275 0.911507 O\n0.704317 0.508549 0.615825 O\n0.795683 0.411507 0.804232 O\n0.392725 0.088493 0.884175 O\n0.107275 0.991451 0.695768 O\n0.991451 0.695768 0.107275 O\n0.088493 0.884175 0.392725 O\n0.411507 0.804232 0.795683 O\n0.508549 0.615825 0.704317 O\n0.804232 0.795683 0.411507 O\n0.615825 0.704317 0.508549 O\n0.695768 0.107275 0.991451 O\n0.884175 0.392725 0.088493 O\n",
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"formula_full": "Ca12 Al4 Fe4 Si12 O48",
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{
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{
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},
{
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{
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}