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{
"id": "mp-560132",
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"spacegroup": 14
},
{
"id": "mp-567658",
"created_at": "2022-09-04T14:47:21.784072Z",
"structure_string": "Ba4 Li6 Nb2 N8\n1.0\n2.858025 5.683510 0.000000\n-2.858025 5.683510 0.000000\n0.000000 5.371961 9.759229\nBa Li Nb N\n4 6 2 8\ndirect\n0.633347 0.060889 0.611906 Ba\n0.060889 0.633347 0.111906 Ba\n0.366653 0.939111 0.388094 Ba\n0.939111 0.366653 0.888094 Ba\n0.122235 0.526522 0.541429 Li\n0.473478 0.877765 0.958571 Li\n0.615585 0.384415 0.750000 Li\n0.526522 0.122235 0.041429 Li\n0.384415 0.615585 0.250000 Li\n0.877765 0.473478 0.458571 Li\n0.862218 0.137782 0.250000 Nb\n0.137782 0.862218 0.750000 Nb\n0.791962 0.931673 0.887885 N\n0.931673 0.791962 0.387885 N\n0.581064 0.264024 0.161931 N\n0.208038 0.068327 0.112115 N\n0.264024 0.581064 0.661931 N\n0.418936 0.735976 0.838069 N\n0.735976 0.418936 0.338069 N\n0.068327 0.208038 0.612115 N\n",
"nsites": 20,
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],
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"formula_full": "Ba4 Li6 Nb2 N8",
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"updated_at": "2021-11-28T01:38:04.111000Z",
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},
{
"id": "mp-1379362",
"created_at": "2022-09-04T14:47:21.792842Z",
"structure_string": "Li2 Fe4 P6 O24\n1.0\n8.416936 0.000000 0.000000\n4.204662 7.365097 0.000000\n4.208676 2.437522 7.586412\nLi Fe P O\n2 4 6 24\ndirect\n0.377291 0.931604 0.133276 Li\n0.622709 0.068396 0.866724 Li\n0.290303 0.358364 0.944185 Fe\n0.715602 0.146685 0.570133 Fe\n0.284398 0.853315 0.429867 Fe\n0.709697 0.641636 0.055815 Fe\n0.505668 0.533528 0.250079 P\n0.216400 0.250675 0.250183 P\n0.783600 0.749325 0.749817 P\n0.494332 0.466472 0.749921 P\n0.782307 0.961289 0.248328 P\n0.217693 0.038711 0.751672 P\n0.024258 0.455218 0.196624 O\n0.211720 0.994635 0.585992 O\n0.631214 0.384752 0.427612 O\n0.293365 0.176187 0.794263 O\n0.706635 0.823813 0.205737 O\n0.004059 0.876833 0.270383 O\n0.788280 0.005365 0.414008 O\n0.382732 0.737352 0.261883 O\n0.331744 0.509356 0.106546 O\n0.667922 0.510150 0.202469 O\n0.995941 0.123167 0.729617 O\n0.272355 0.211588 0.105270 O\n0.589045 0.781799 0.575948 O\n0.668256 0.490644 0.893454 O\n0.826963 0.901698 0.727631 O\n0.368786 0.615248 0.572388 O\n0.617268 0.262648 0.738117 O\n0.173037 0.098302 0.272369 O\n0.378426 0.857248 0.917008 O\n0.410955 0.218201 0.424052 O\n0.727645 0.788412 0.894730 O\n0.975742 0.544782 0.803376 O\n0.332078 0.489850 0.797531 O\n0.621574 0.142752 0.082992 O\n",
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"elements": [
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"formula_full": "Li2 Fe4 P6 O24",
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"spacegroup": 2
},
{
"id": "mp-1094168",
"created_at": "2022-09-04T14:47:21.803873Z",
"structure_string": "La2 Mg4\n1.0\n1.674959 6.692252 0.000000\n-1.674959 6.692252 0.000000\n0.000000 1.838616 7.484673\nLa Mg\n2 4\ndirect\n0.516735 0.516735 0.203549 La\n0.483265 0.483265 0.796451 La\n0.796594 0.796594 0.143121 Mg\n0.155552 0.155552 0.466863 Mg\n0.844448 0.844448 0.533137 Mg\n0.203406 0.203406 0.856879 Mg\n",
"nsites": 6,
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"volume": 167.79510748548262,
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"formula_full": "La2 Mg4",
"formula_reduced": "LaMg2",
"formula_anonymous": "AB2",
"energy": -16.56178441,
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},
{
"id": "mp-1185311",
"created_at": "2022-09-04T14:47:21.821030Z",
"structure_string": "Li1 Cr1 O3\n1.0\n3.678979 0.000000 0.000000\n0.000000 3.678979 0.000000\n0.000000 0.000000 3.678979\nLi Cr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"volume": 49.7945631362843,
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"formula_full": "Li1 Cr1 O3",
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"formula_anonymous": "ABC3",
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},
{
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"created_at": "2022-09-04T14:47:21.823392Z",
"structure_string": "Tm1 Mg1 Hg2\n1.0\n0.000000 3.570041 3.570041\n3.570041 0.000000 3.570041\n3.570041 3.570041 0.000000\nTm Mg Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"density": 10.846567584037313,
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"volume": 91.00172128140714,
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"formula_full": "Tm1 Mg1 Hg2",
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"spacegroup": 225
},
{
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"structure_string": "Ba1 Sr1 Sm1 Se1 O6\n1.0\n0.000000 -4.223461 -4.223461\n4.223461 0.000000 -4.223461\n4.223461 -4.223461 0.000000\nBa Sr Sm Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Se\n0.768480 0.231520 0.231520 O\n0.231520 0.768480 0.768480 O\n0.768480 0.231520 0.768480 O\n0.231520 0.768480 0.231520 O\n0.768480 0.768480 0.231520 O\n0.231520 0.231520 0.768480 O\n",
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"formula_full": "Ba1 Sr1 Sm1 Se1 O6",
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{
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"structure_string": "Li6 Mn2 Ni4 O12\n1.0\n-0.000068 -1.508200 2.465242\n11.953964 -4.174045 -2.553931\n3.420512 4.095488 2.503846\nLi Mn Ni O\n6 2 4 12\ndirect\n0.000000 0.666697 0.166663 Li\n0.500000 0.166632 0.166678 Li\n0.999999 0.997902 0.494519 Li\n0.500000 0.497938 0.494572 Li\n0.000001 0.335411 0.838795 Li\n0.500001 0.835406 0.838790 Li\n0.499972 0.166701 0.666634 Mn\n0.000028 0.666651 0.666695 Mn\n0.999973 0.998108 0.004620 Ni\n0.000024 0.335197 0.328684 Ni\n0.499973 0.498116 0.004653 Ni\n0.500030 0.835223 0.328697 Ni\n0.000176 0.512446 0.755573 O\n0.500171 0.012479 0.755477 O\n0.999831 0.820847 0.577871 O\n0.499822 0.320906 0.577750 O\n0.000189 0.833251 0.095774 O\n0.500189 0.333285 0.095798 O\n0.999810 0.500057 0.237490 O\n0.499813 0.000073 0.237603 O\n0.999941 0.164571 0.446687 O\n0.499953 0.664527 0.446624 O\n0.000045 0.168825 0.886588 O\n0.500061 0.668754 0.886771 O\n",
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{
"id": "mp-989542",
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"structure_string": "Ba6 Tl2 N1 Cl1\n1.0\n0.000000 5.864216 5.864216\n5.864216 0.000000 5.864216\n5.864216 5.864216 0.000000\nBa Tl N Cl\n6 2 1 1\ndirect\n0.267570 0.732430 0.732430 Ba\n0.267570 0.732430 0.267570 Ba\n0.732430 0.267570 0.732430 Ba\n0.732430 0.732430 0.267570 Ba\n0.267570 0.267570 0.732430 Ba\n0.732430 0.267570 0.267570 Ba\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 Cl\n",
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{
"id": "mp-1197320",
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"structure_string": "Cs6 Hf4 P10 S36\n1.0\n5.090846 4.832821 0.000000\n-5.090846 4.832821 0.000000\n0.000000 2.826402 34.480024\nCs Hf P S\n6 4 10 36\ndirect\n0.560943 0.847173 0.254301 Cs\n0.847173 0.560943 0.754301 Cs\n0.502752 0.721860 0.068443 Cs\n0.721860 0.502752 0.568443 Cs\n0.219474 0.023731 0.864424 Cs\n0.023731 0.219474 0.364424 Cs\n0.976697 0.153756 0.153827 Hf\n0.153756 0.976697 0.653827 Hf\n0.960884 0.376150 0.964251 Hf\n0.376150 0.960884 0.464251 Hf\n0.851989 0.345096 0.236633 P\n0.345096 0.851989 0.736633 P\n0.062241 0.699299 0.173111 P\n0.699299 0.062241 0.673111 P\n0.941855 0.240199 0.058644 P\n0.240199 0.941855 0.558644 P\n0.423017 0.481063 0.945343 P\n0.481063 0.423017 0.445343 P\n0.753295 0.308918 0.881415 P\n0.308918 0.753295 0.381415 P\n0.707936 0.342493 0.287399 S\n0.342493 0.707936 0.787399 S\n0.046428 0.143258 0.227074 S\n0.143258 0.046428 0.727074 S\n0.698766 0.327708 0.188239 S\n0.327708 0.698766 0.688239 S\n0.014635 0.619704 0.233484 S\n0.619704 0.014635 0.733484 S\n0.265241 0.918239 0.168956 S\n0.918239 0.265241 0.668956 S\n0.816329 0.811319 0.154546 S\n0.811319 0.816329 0.654546 S\n0.164044 0.482856 0.142161 S\n0.482856 0.164044 0.642161 S\n0.728841 0.235591 0.102146 S\n0.235591 0.728841 0.602146 S\n0.162107 0.125790 0.087683 S\n0.125790 0.162107 0.587683 S\n0.011356 0.507535 0.032827 S\n0.507535 0.011356 0.532827 S\n0.863472 0.086174 0.012982 S\n0.086174 0.863472 0.512982 S\n0.222906 0.678524 0.950091 S\n0.678524 0.222906 0.450091 S\n0.289110 0.223515 0.963992 S\n0.223515 0.289110 0.463992 S\n0.652742 0.563600 0.975679 S\n0.563600 0.652742 0.475679 S\n0.498655 0.471520 0.884738 S\n0.471520 0.498655 0.384738 S\n0.755082 0.124070 0.929192 S\n0.124070 0.755082 0.429192 S\n0.979102 0.493081 0.891088 S\n0.493081 0.979102 0.391088 S\n0.740195 0.194529 0.830509 S\n0.194529 0.740195 0.330509 S\n",
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},
{
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"created_at": "2022-09-04T14:47:21.810604Z",
"structure_string": "C2 Br2 N2\n1.0\n5.477869 0.000000 0.000000\n0.000000 5.477869 0.000000\n0.000000 0.000000 5.656647\nC Br N\n2 2 2\ndirect\n0.000000 0.500000 0.424561 C\n0.500000 0.000000 0.575439 C\n0.000000 0.500000 0.742975 Br\n0.500000 0.000000 0.257025 Br\n0.000000 0.500000 0.218205 N\n0.500000 0.000000 0.781795 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Br",
"N"
],
"chemical_system": "Br-C-N",
"density": 2.0724327348721916,
"density_atomic": 0.035348328994929505,
"volume": 169.73928246680805,
"volume_molar": 17.036564191941967,
"formula_full": "C2 Br2 N2",
"formula_reduced": "CBrN",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:38:05.222000Z",
"spacegroup": 129
},
{
"id": "mp-1443145",
"created_at": "2022-09-04T14:47:21.818373Z",
"structure_string": "Ba2 Y1 Bi3 O8\n1.0\n4.401528 0.000000 0.000000\n0.000000 4.401528 0.000000\n0.000000 0.000000 13.617703\nBa Y Bi O\n2 1 3 8\ndirect\n0.500000 0.500000 0.144820 Ba\n0.500000 0.500000 0.855180 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.345925 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.654075 Bi\n0.000000 0.500000 0.400907 O\n0.500000 0.000000 0.400907 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.179622 O\n0.000000 0.500000 0.599093 O\n0.500000 0.000000 0.599093 O\n0.000000 0.000000 0.820378 O\n0.000000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Ba-Bi-O-Y",
"density": 7.040002833124703,
"density_atomic": 0.05306610839074123,
"volume": 263.82187095601427,
"volume_molar": 11.348374589026243,
"formula_full": "Ba2 Y1 Bi3 O8",
"formula_reduced": "Ba2YBi3O8",
"formula_anonymous": "AB2C3D8",
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"updated_at": "2021-11-28T01:38:03.914000Z",
"spacegroup": 123
}
]
}