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{
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{
"id": "mp-1195657",
"created_at": "2022-09-04T14:46:10.814342Z",
"structure_string": "Li4 Sb8 F28\n1.0\n4.906120 0.000000 0.000000\n0.000000 8.900484 0.000000\n0.000000 0.000000 14.674750\nLi Sb F\n4 8 28\ndirect\n0.868307 0.928955 0.250000 Li\n0.631693 0.428955 0.250000 Li\n0.131693 0.071045 0.750000 Li\n0.368307 0.571045 0.750000 Li\n0.312595 0.114025 0.398938 Sb\n0.187405 0.614025 0.101062 Sb\n0.687405 0.885975 0.898938 Sb\n0.812595 0.385975 0.601062 Sb\n0.687405 0.885975 0.601062 Sb\n0.812595 0.385975 0.898938 Sb\n0.312595 0.114025 0.101062 Sb\n0.187405 0.614025 0.398938 Sb\n0.617003 0.003532 0.342904 F\n0.882997 0.503532 0.157096 F\n0.382997 0.996468 0.842904 F\n0.117003 0.496468 0.657096 F\n0.382997 0.996468 0.657096 F\n0.117003 0.496468 0.842904 F\n0.617003 0.003532 0.157096 F\n0.882997 0.503532 0.342904 F\n0.452488 0.304030 0.346922 F\n0.047512 0.804030 0.153078 F\n0.547512 0.695970 0.846922 F\n0.952488 0.195970 0.653078 F\n0.547512 0.695970 0.653078 F\n0.952488 0.195970 0.846922 F\n0.452488 0.304030 0.153078 F\n0.047512 0.804030 0.346922 F\n0.593826 0.150958 0.498840 F\n0.906174 0.650958 0.001160 F\n0.406174 0.849042 0.998840 F\n0.093826 0.349042 0.501160 F\n0.406174 0.849042 0.501160 F\n0.093826 0.349042 0.998840 F\n0.593826 0.150958 0.001160 F\n0.906174 0.650958 0.498840 F\n0.146770 0.090227 0.250000 F\n0.353230 0.590227 0.250000 F\n0.853230 0.909773 0.750000 F\n0.646770 0.409773 0.750000 F\n",
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"formula_full": "Li4 Sb8 F28",
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"spacegroup": 62
},
{
"id": "mp-1211243",
"created_at": "2022-09-04T14:46:09.712242Z",
"structure_string": "K2 Lu2 Be2 F12\n1.0\n0.000000 -5.731754 0.000000\n-5.879420 0.000000 2.507600\n0.002971 0.000000 -7.005007\nK Lu Be F\n2 2 2 12\ndirect\n0.750000 0.071138 0.203162 K\n0.250000 0.928862 0.796838 K\n0.750000 0.390549 0.821730 Lu\n0.250000 0.609451 0.178270 Lu\n0.750000 0.766141 0.535576 Be\n0.250000 0.233859 0.464424 Be\n0.969187 0.765017 0.401507 F\n0.030813 0.234983 0.598493 F\n0.469187 0.234983 0.598493 F\n0.530813 0.765017 0.401507 F\n0.750000 0.558219 0.595226 F\n0.250000 0.441781 0.404774 F\n0.998938 0.674978 0.966018 F\n0.001062 0.325022 0.033982 F\n0.498938 0.325022 0.033982 F\n0.501062 0.674978 0.966018 F\n0.750000 0.990356 0.738251 F\n0.250000 0.009644 0.261749 F\n",
"nsites": 18,
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"elements": [
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"volume": 236.02175453644946,
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"formula_full": "K2 Lu2 Be2 F12",
"formula_reduced": "KLuBeF6",
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"energy": -111.99978244,
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"updated_at": "2021-11-28T01:37:23.248000Z",
"spacegroup": 11
},
{
"id": "mp-1520901",
"created_at": "2022-09-04T14:46:12.695084Z",
"structure_string": "Sr1 Ca1 In1 Sb1 O6\n1.0\n0.000000 -4.099510 -4.099510\n4.099510 -0.000000 -4.099510\n4.099510 -4.099510 -0.000000\nSr Ca In Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 -0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741365 0.258635 0.258635 O\n0.258635 0.741365 0.741365 O\n0.741365 0.258635 0.741365 O\n0.258635 0.741365 0.258635 O\n0.741365 0.741365 0.258635 O\n0.258635 0.258635 0.741365 O\n",
"nsites": 10,
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"elements": [
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"In",
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"O"
],
"chemical_system": "Ca-In-O-Sb-Sr",
"density": 5.546744799196466,
"density_atomic": 0.07257284588887475,
"volume": 137.79258450622476,
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"formula_full": "Sr1 Ca1 In1 Sb1 O6",
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"formula_anonymous": "ABCDE6",
"energy": -64.9942135,
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"spacegroup": 216
},
{
"id": "mp-1195247",
"created_at": "2022-09-04T14:46:13.075052Z",
"structure_string": "Hg4 As4 F28\n1.0\n10.219040 0.000000 0.000000\n0.000000 7.298896 0.000000\n0.000000 1.816715 7.903860\nHg As F\n4 4 28\ndirect\n0.248136 0.276361 0.910113 Hg\n0.748136 0.723639 0.589887 Hg\n0.751864 0.723639 0.089887 Hg\n0.251864 0.276361 0.410113 Hg\n0.564642 0.194212 0.202842 As\n0.064642 0.805788 0.297158 As\n0.435358 0.805788 0.797158 As\n0.935358 0.194212 0.702842 As\n0.701536 0.344466 0.148665 F\n0.201536 0.655534 0.351335 F\n0.298464 0.655534 0.851335 F\n0.798464 0.344466 0.648665 F\n0.640024 0.077171 0.392332 F\n0.140024 0.922829 0.107668 F\n0.359976 0.922829 0.607668 F\n0.859976 0.077171 0.892332 F\n0.487916 0.308081 0.009221 F\n0.987916 0.691919 0.490779 F\n0.512084 0.691919 0.990779 F\n0.012084 0.308081 0.509221 F\n0.421948 0.053582 0.254948 F\n0.921948 0.946418 0.245052 F\n0.578052 0.946418 0.745052 F\n0.078052 0.053582 0.754948 F\n0.633273 0.029733 0.095138 F\n0.133273 0.970267 0.404862 F\n0.366727 0.970267 0.904862 F\n0.866727 0.029733 0.595138 F\n0.491625 0.361101 0.307135 F\n0.991625 0.638899 0.192865 F\n0.508375 0.638899 0.692865 F\n0.008375 0.361101 0.807135 F\n0.191523 0.320815 0.150717 F\n0.691523 0.679185 0.349283 F\n0.808477 0.679185 0.849283 F\n0.308477 0.320815 0.650717 F\n",
"nsites": 36,
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"elements": [
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"As",
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],
"chemical_system": "As-F-Hg",
"density": 4.602513648321943,
"density_atomic": 0.06106550979330113,
"volume": 589.5308189820302,
"volume_molar": 9.861771039632961,
"formula_full": "Hg4 As4 F28",
"formula_reduced": "HgAsF7",
"formula_anonymous": "ABC7",
"energy": -153.10389637,
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"updated_at": "2021-11-28T01:37:28.515000Z",
"spacegroup": 14
},
{
"id": "mp-29502",
"created_at": "2022-09-04T14:46:18.916049Z",
"structure_string": "Al16 Te24\n1.0\n13.135129 0.000000 0.000000\n0.000000 7.281809 0.000000\n0.000000 0.014254 15.324951\nAl Te\n16 24\ndirect\n0.250568 0.420099 0.307678 Al\n0.750568 0.579901 0.192322 Al\n0.749432 0.579901 0.692322 Al\n0.249432 0.420099 0.807678 Al\n0.093745 0.930991 0.317835 Al\n0.593745 0.069009 0.182165 Al\n0.906255 0.069009 0.682165 Al\n0.406255 0.930991 0.817835 Al\n0.409988 0.921088 0.302787 Al\n0.909988 0.078912 0.197213 Al\n0.590012 0.078912 0.697213 Al\n0.090012 0.921088 0.802787 Al\n0.067419 0.569162 0.188838 Al\n0.567419 0.430838 0.311162 Al\n0.932581 0.430838 0.811162 Al\n0.432581 0.569162 0.688838 Al\n0.257735 0.089542 0.388958 Te\n0.757735 0.910458 0.111042 Te\n0.742265 0.910458 0.611042 Te\n0.242265 0.089542 0.888958 Te\n0.236708 0.418601 0.140189 Te\n0.736708 0.581399 0.359811 Te\n0.763292 0.581399 0.859811 Te\n0.263292 0.418601 0.640189 Te\n0.084164 0.923994 0.142212 Te\n0.584164 0.076006 0.357788 Te\n0.915836 0.076006 0.857788 Te\n0.415836 0.923994 0.642212 Te\n0.424039 0.916880 0.135071 Te\n0.924039 0.083120 0.364929 Te\n0.575961 0.083120 0.864929 Te\n0.075961 0.916880 0.635071 Te\n0.406584 0.592123 0.386289 Te\n0.906584 0.407877 0.113711 Te\n0.593416 0.407877 0.613711 Te\n0.093416 0.592123 0.886289 Te\n0.077251 0.575666 0.364470 Te\n0.577251 0.424334 0.135530 Te\n0.922749 0.424334 0.635530 Te\n0.422749 0.575666 0.864470 Te\n",
"nsites": 40,
"nelements": 2,
"elements": [
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],
"chemical_system": "Al-Te",
"density": 3.9583325839281565,
"density_atomic": 0.02728897799278951,
"volume": 1465.7932594826045,
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"formula_full": "Al16 Te24",
"formula_reduced": "Al2Te3",
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"energy": -163.54846605,
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"spacegroup": 14
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{
"id": "mp-1072956",
"created_at": "2022-09-04T14:46:16.150828Z",
"structure_string": "Mg2 F4\n1.0\n3.092330 0.000000 0.000000\n0.000000 4.643975 0.000000\n0.000000 0.000000 4.734953\nMg F\n2 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.785832 0.179816 F\n0.500000 0.214168 0.820184 F\n0.000000 0.285832 0.320184 F\n0.000000 0.714168 0.679816 F\n",
"nsites": 6,
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{
"id": "mp-753647",
"created_at": "2022-09-04T14:46:13.126845Z",
"structure_string": "Li4 Fe4 Si2 O12\n1.0\n5.353030 -0.000020 0.000001\n-2.676533 4.832960 6.065667\n2.676535 -4.832962 6.065670\nLi Fe Si O\n4 4 2 12\ndirect\n0.999999 0.141725 0.141727 Li\n0.000001 0.641727 0.641725 Li\n0.000001 0.358287 0.358285 Li\n0.999999 0.858285 0.858287 Li\n0.000000 0.084922 0.584922 Fe\n0.499999 0.415073 0.915073 Fe\n0.000000 0.584912 0.084912 Fe\n0.500000 0.915083 0.415083 Fe\n0.499995 0.999993 0.000004 Si\n0.500005 0.500004 0.499993 Si\n0.165818 0.415820 0.084175 O\n0.165818 0.915827 0.584181 O\n0.834182 0.584175 0.915820 O\n0.834182 0.084181 0.415827 O\n0.219741 0.831081 0.013598 O\n0.219740 0.331088 0.513597 O\n0.597711 0.486394 0.668914 O\n0.597702 0.986393 0.168920 O\n0.402290 0.168914 0.986394 O\n0.402298 0.668920 0.486394 O\n0.780259 0.513597 0.331081 O\n0.780260 0.013597 0.831088 O\n",
"nsites": 22,
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"formula_full": "Li4 Fe4 Si2 O12",
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{
"id": "mp-559242",
"created_at": "2022-09-04T14:46:11.009003Z",
"structure_string": "K4 Na4 Mn4 O8\n1.0\n-0.253637 6.807406 -0.000004\n-0.000004 -0.000004 7.055912\n6.812138 -0.001119 -0.000004\nK Na Mn O\n4 4 4 8\ndirect\n0.500006 0.999999 0.000004 K\n0.000005 0.500000 0.500011 K\n0.000009 0.250002 0.000007 K\n0.000009 0.749999 0.000007 K\n0.649662 0.249998 0.649662 Na\n0.350355 0.250000 0.350358 Na\n0.649663 0.750002 0.649662 Na\n0.350355 0.750000 0.350358 Na\n0.624593 0.499999 0.160717 Mn\n0.160714 0.000000 0.624592 Mn\n0.375352 0.500000 0.839252 Mn\n0.839246 0.000000 0.375340 Mn\n0.697053 0.749988 0.302949 O\n0.697054 0.250013 0.302949 O\n0.302953 0.249997 0.697061 O\n0.302953 0.750005 0.697059 O\n0.692744 0.500000 0.864350 O\n0.307248 0.500000 0.135679 O\n0.864350 0.000000 0.692736 O\n0.135673 0.999999 0.307248 O\n",
"nsites": 20,
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"formula_full": "K4 Na4 Mn4 O8",
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"energy": -119.69229808,
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{
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