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{
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{
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{
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{
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"structure_string": "Sr2 Ru1 O4\n1.0\n-1.951746 1.951746 6.450974\n1.951746 -1.951746 6.450974\n1.951746 1.951746 -6.450974\nSr Ru O\n2 1 4\ndirect\n0.352579 0.352579 0.000000 Sr\n0.647421 0.647421 0.000000 Sr\n0.000000 0.000000 0.000000 Ru\n0.837101 0.837101 0.000000 O\n0.162899 0.162899 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Rb2 Au2 Br8\n1.0\n6.374775 0.000000 0.000000\n0.000000 7.683372 0.000000\n0.000000 5.899514 9.203424\nRb Au Br\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.218597 0.961362 0.670118 Br\n0.718597 0.038638 0.829882 Br\n0.781403 0.038638 0.329882 Br\n0.281403 0.961362 0.170118 Br\n0.984957 0.619737 0.121475 Br\n0.484957 0.380263 0.378525 Br\n0.015043 0.380263 0.878525 Br\n0.515043 0.619737 0.621475 Br\n",
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{
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"structure_string": "Ba6 Si2 O10\n1.0\n-3.705459 3.705459 5.691319\n3.705459 -3.705459 5.691319\n3.705459 3.705459 -5.691319\nBa Si O\n6 2 10\ndirect\n0.816891 0.316891 0.133782 Ba\n0.316891 0.183109 0.500000 Ba\n0.683109 0.816891 0.500000 Ba\n0.183109 0.683109 0.866218 Ba\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.211029 0.711029 0.246948 O\n0.535919 0.035919 0.246948 O\n0.788971 0.288971 0.753052 O\n0.288971 0.535919 0.500000 O\n0.035919 0.788971 0.500000 O\n0.711029 0.464081 0.500000 O\n0.964081 0.211029 0.500000 O\n0.464081 0.964081 0.753052 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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],
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"density": 5.5255882958154166,
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"formula_full": "Ba6 Si2 O10",
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"updated_at": "2021-11-28T01:35:53.227000Z",
"spacegroup": 140
},
{
"id": "mp-31268",
"created_at": "2022-09-04T14:42:39.578051Z",
"structure_string": "Al2 Bi2 Br12\n1.0\n8.135292 0.000000 0.000000\n-1.051350 8.189938 0.000000\n-2.697878 -2.482911 9.303631\nAl Bi Br\n2 2 12\ndirect\n0.687654 0.293536 0.851432 Al\n0.312346 0.706464 0.148568 Al\n0.807322 0.482304 0.293538 Bi\n0.192678 0.517696 0.706462 Bi\n0.557081 0.310431 0.353057 Br\n0.442919 0.689569 0.646943 Br\n0.756429 0.578423 0.965429 Br\n0.243571 0.421577 0.034571 Br\n0.848548 0.202804 0.702349 Br\n0.151452 0.797196 0.297651 Br\n0.738598 0.162185 0.043162 Br\n0.261402 0.837815 0.956838 Br\n0.390709 0.210547 0.714443 Br\n0.609291 0.789453 0.285557 Br\n0.066966 0.307598 0.413714 Br\n0.933034 0.692402 0.586286 Br\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Al-Bi-Br",
"density": 3.832774388805305,
"density_atomic": 0.025811529842317195,
"volume": 619.8780195418135,
"volume_molar": 23.3312042981927,
"formula_full": "Al2 Bi2 Br12",
"formula_reduced": "AlBiBr6",
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"updated_at": "2021-11-28T01:35:50.901000Z",
"spacegroup": 2
},
{
"id": "mp-1304",
"created_at": "2022-09-04T14:42:39.581600Z",
"structure_string": "Zr20 Si16\n1.0\n7.159662 0.000000 0.000000\n0.000000 7.159662 0.000000\n0.000000 0.000000 13.065647\nZr Si\n20 16\ndirect\n0.354440 0.501246 0.376806 Zr\n0.854440 0.998754 0.373194 Zr\n0.001246 0.145560 0.126806 Zr\n0.998754 0.854440 0.626806 Zr\n0.645560 0.498754 0.876806 Zr\n0.501246 0.354440 0.623194 Zr\n0.498754 0.645560 0.123194 Zr\n0.145560 0.001246 0.873194 Zr\n0.998120 0.649211 0.035671 Zr\n0.001880 0.350789 0.535671 Zr\n0.649211 0.998120 0.964329 Zr\n0.149211 0.501880 0.785671 Zr\n0.850789 0.498120 0.285671 Zr\n0.501880 0.149211 0.214329 Zr\n0.498120 0.850789 0.714329 Zr\n0.350789 0.001880 0.464329 Zr\n0.675850 0.675850 0.500000 Zr\n0.824150 0.175850 0.750000 Zr\n0.175850 0.824150 0.250000 Zr\n0.324150 0.324150 0.000000 Zr\n0.051076 0.699291 0.437592 Si\n0.948924 0.300709 0.937592 Si\n0.699291 0.051076 0.562408 Si\n0.199291 0.448924 0.187592 Si\n0.800709 0.551076 0.687592 Si\n0.448924 0.199291 0.812408 Si\n0.551076 0.800709 0.312408 Si\n0.300709 0.948924 0.062408 Si\n0.853162 0.794678 0.822578 Si\n0.146838 0.205322 0.322578 Si\n0.794678 0.853162 0.177422 Si\n0.294678 0.646838 0.572578 Si\n0.705322 0.353162 0.072578 Si\n0.646838 0.294678 0.427422 Si\n0.353162 0.705322 0.927422 Si\n0.205322 0.146838 0.677422 Si\n",
"nsites": 36,
"nelements": 2,
"elements": [
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],
"chemical_system": "Si-Zr",
"density": 5.637603999132223,
"density_atomic": 0.05375099893973764,
"volume": 669.7549945138883,
"volume_molar": 11.203774587987953,
"formula_full": "Zr20 Si16",
"formula_reduced": "Zr5Si4",
"formula_anonymous": "A4B5",
"energy": -289.19173006999995,
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"energy_uncorrected": -290.32773007,
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"updated_at": "2021-11-28T01:36:04.694000Z",
"spacegroup": 92
},
{
"id": "mp-1101995",
"created_at": "2022-09-04T14:42:40.368117Z",
"structure_string": "Nb4 Ni4 Ge4\n1.0\n3.764522 0.000000 0.000000\n0.000000 6.338352 0.000000\n0.000000 0.000000 7.263109\nNb Ni Ge\n4 4 4\ndirect\n0.250000 0.022027 0.828883 Nb\n0.250000 0.522027 0.671117 Nb\n0.750000 0.977973 0.171117 Nb\n0.750000 0.477973 0.328883 Nb\n0.250000 0.154748 0.437037 Ni\n0.250000 0.654748 0.062963 Ni\n0.750000 0.845252 0.562963 Ni\n0.750000 0.345252 0.937037 Ni\n0.250000 0.779988 0.375979 Ge\n0.250000 0.279988 0.124021 Ge\n0.750000 0.220012 0.624021 Ge\n0.750000 0.720012 0.875979 Ge\n",
"nsites": 12,
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],
"chemical_system": "Ge-Nb-Ni",
"density": 8.594349128918335,
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"volume": 173.3040673076094,
"volume_molar": 8.697179063391149,
"formula_full": "Nb4 Ni4 Ge4",
"formula_reduced": "NbNiGe",
"formula_anonymous": "ABC",
"energy": -87.96019445,
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"updated_at": "2021-11-28T01:35:48.073000Z",
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}
]
}