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{
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"results": [
{
"id": "mp-753796",
"created_at": "2022-09-04T14:45:30.900649Z",
"structure_string": "Li12 Cr2 O12\n1.0\n2.807696 4.913416 0.000000\n-2.807696 4.913416 0.000000\n0.000000 0.199182 10.901673\nLi Cr O\n12 2 12\ndirect\n0.384530 0.973527 0.266339 Li\n0.385277 0.998230 0.852296 Li\n0.973527 0.384530 0.766339 Li\n0.707212 0.997081 0.742144 Li\n0.998230 0.385277 0.352296 Li\n0.329258 0.325557 0.590190 Li\n0.683221 0.645448 0.089962 Li\n0.325557 0.329258 0.090190 Li\n0.645448 0.683221 0.589962 Li\n0.609182 0.362228 0.268669 Li\n0.997081 0.707212 0.242144 Li\n0.362228 0.609182 0.768669 Li\n0.001482 0.000351 0.498411 Cr\n0.000351 0.001482 0.998411 Cr\n0.288658 0.996714 0.042356 O\n0.996714 0.288658 0.542356 O\n0.720095 0.003176 0.550776 O\n0.337665 0.301280 0.762302 O\n0.696459 0.640011 0.262032 O\n0.009751 0.004315 0.844862 O\n0.004315 0.009751 0.344862 O\n0.301280 0.337665 0.262302 O\n0.640011 0.696459 0.762032 O\n0.719061 0.277299 0.052110 O\n0.003176 0.720095 0.050776 O\n0.277299 0.719061 0.552110 O\n",
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"formula_full": "Li12 Cr2 O12",
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"spacegroup": 9
},
{
"id": "mp-556875",
"created_at": "2022-09-04T14:45:30.907905Z",
"structure_string": "La8 Fe2 Se12 O2\n1.0\n4.897183 -8.482171 0.000000\n4.897183 8.482171 0.000000\n0.000000 0.000000 7.114461\nLa Fe Se O\n8 2 12 2\ndirect\n0.800613 0.601227 0.160131 La\n0.333333 0.666667 0.208426 La\n0.398773 0.199387 0.160131 La\n0.199387 0.800613 0.660131 La\n0.601227 0.800613 0.660131 La\n0.199387 0.398773 0.660131 La\n0.666667 0.333333 0.708426 La\n0.800613 0.199387 0.160131 La\n0.000000 0.000000 0.992570 Fe\n0.000000 0.000000 0.492570 Fe\n0.123161 0.246323 0.264426 Se\n0.123161 0.876839 0.264426 Se\n0.529398 0.470602 0.446378 Se\n0.941205 0.470602 0.446378 Se\n0.876839 0.123161 0.764426 Se\n0.753677 0.876839 0.264426 Se\n0.529398 0.058795 0.446378 Se\n0.246323 0.123161 0.764426 Se\n0.058795 0.529398 0.946378 Se\n0.470602 0.941205 0.946378 Se\n0.470602 0.529398 0.946378 Se\n0.876839 0.753677 0.764426 Se\n0.666667 0.333333 0.043675 O\n0.333333 0.666667 0.543675 O\n",
"nsites": 24,
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"elements": [
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"Fe",
"Se",
"O"
],
"chemical_system": "Fe-La-O-Se",
"density": 6.187715033447248,
"density_atomic": 0.040605595711426176,
"volume": 591.0515430080624,
"volume_molar": 14.830814951707275,
"formula_full": "La8 Fe2 Se12 O2",
"formula_reduced": "La4FeSe6O",
"formula_anonymous": "ABC4D6",
"energy": -161.88274848,
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"updated_at": "2021-11-28T01:36:59.487000Z",
"spacegroup": 186
},
{
"id": "mp-1199258",
"created_at": "2022-09-04T14:45:30.923874Z",
"structure_string": "Ba20 Li4 Ga4 N12 F20\n1.0\n0.000000 5.793224 0.000000\n0.000000 0.000000 12.359129\n15.599641 0.000000 0.000000\nBa Li Ga N F\n20 4 4 12 20\ndirect\n0.250000 0.816942 0.935280 Ba\n0.250000 0.683058 0.435280 Ba\n0.750000 0.183058 0.064720 Ba\n0.750000 0.316942 0.564720 Ba\n0.750000 0.620626 0.011152 Ba\n0.750000 0.879374 0.511152 Ba\n0.250000 0.379374 0.988848 Ba\n0.250000 0.120626 0.488848 Ba\n0.750000 0.030630 0.842927 Ba\n0.750000 0.469370 0.342927 Ba\n0.250000 0.969370 0.157073 Ba\n0.250000 0.530630 0.657073 Ba\n0.750000 0.721509 0.744677 Ba\n0.750000 0.778491 0.244677 Ba\n0.250000 0.278491 0.255323 Ba\n0.250000 0.221509 0.755323 Ba\n0.250000 0.866524 0.664270 Ba\n0.250000 0.633476 0.164270 Ba\n0.750000 0.133476 0.335730 Ba\n0.750000 0.366524 0.835730 Ba\n0.250000 0.098323 0.957771 Li\n0.250000 0.401677 0.457771 Li\n0.750000 0.901677 0.042229 Li\n0.750000 0.598323 0.542229 Li\n0.250000 0.575512 0.858851 Ga\n0.250000 0.924488 0.358851 Ga\n0.750000 0.424488 0.141149 Ga\n0.750000 0.075512 0.641149 Ga\n0.250000 0.601611 0.979610 N\n0.250000 0.898389 0.479610 N\n0.750000 0.398389 0.020390 N\n0.750000 0.101611 0.520390 N\n0.250000 0.697212 0.781649 N\n0.250000 0.802788 0.281649 N\n0.750000 0.302788 0.218351 N\n0.750000 0.197212 0.718351 N\n0.250000 0.427403 0.815834 N\n0.250000 0.072597 0.315834 N\n0.750000 0.572597 0.184166 N\n0.750000 0.927403 0.684166 N\n0.012162 0.198954 0.911041 F\n0.487838 0.301046 0.411041 F\n0.512162 0.801046 0.088959 F\n0.987838 0.698954 0.588959 F\n0.987838 0.801046 0.088959 F\n0.512162 0.698954 0.588959 F\n0.487838 0.198954 0.911041 F\n0.012162 0.301046 0.411041 F\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.500000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.500000 F\n0.750000 0.814493 0.907247 F\n0.750000 0.685507 0.407247 F\n0.250000 0.185507 0.092753 F\n0.250000 0.314493 0.592753 F\n0.750000 0.506534 0.678044 F\n0.750000 0.993466 0.178044 F\n0.250000 0.493466 0.321956 F\n0.250000 0.006534 0.821956 F\n",
"nsites": 60,
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"elements": [
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"Li",
"Ga",
"N",
"F"
],
"chemical_system": "Ba-F-Ga-Li-N",
"density": 5.354006705558124,
"density_atomic": 0.053719066857546016,
"volume": 1116.9218586597933,
"volume_molar": 11.210434417950166,
"formula_full": "Ba20 Li4 Ga4 N12 F20",
"formula_reduced": "Ba5LiGaN3F5",
"formula_anonymous": "ABC3D5E5",
"energy": -340.11072398,
"energy_per_atom": -5.668512066333333,
"energy_above_hull": null,
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"band_gap": 1.3588000000000005,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.885000Z",
"spacegroup": 62
},
{
"id": "mp-1223713",
"created_at": "2022-09-04T14:45:30.933659Z",
"structure_string": "In1 Te5 Pb4\n1.0\n18.908037 -2.294190 0.000000\n18.908037 2.294190 0.000000\n18.629674 0.000000 3.963892\nIn Te Pb\n1 5 4\ndirect\n0.000000 0.000000 0.000000 In\n0.699950 0.699950 0.699950 Te\n0.500000 0.500000 0.500000 Te\n0.100260 0.100260 0.100260 Te\n0.300050 0.300050 0.300050 Te\n0.899740 0.899740 0.899740 Te\n0.601438 0.601438 0.601438 Pb\n0.200234 0.200234 0.200234 Pb\n0.799766 0.799766 0.799766 Pb\n0.398562 0.398562 0.398562 Pb\n",
"nsites": 10,
"nelements": 3,
"elements": [
"In",
"Te",
"Pb"
],
"chemical_system": "In-Pb-Te",
"density": 7.6370047660494,
"density_atomic": 0.02907852446155387,
"volume": 343.89640413912633,
"volume_molar": 20.709925525836653,
"formula_full": "In1 Te5 Pb4",
"formula_reduced": "InTe5Pb4",
"formula_anonymous": "AB4C5",
"energy": -39.04687983,
"energy_per_atom": -3.904687983,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0004741,
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"updated_at": "2021-11-28T01:37:02.867000Z",
"spacegroup": 166
},
{
"id": "mp-20150",
"created_at": "2022-09-04T14:45:30.856002Z",
"structure_string": "Li4 Ca8 Si12\n1.0\n4.367545 0.000000 0.000000\n0.000000 10.529984 0.000000\n0.000000 0.000000 11.233796\nLi Ca Si\n4 8 12\ndirect\n0.500000 0.861508 0.281715 Li\n0.500000 0.138492 0.718285 Li\n0.000000 0.361508 0.218285 Li\n0.000000 0.638492 0.781715 Li\n0.500000 0.550839 0.349344 Ca\n0.500000 0.449161 0.650656 Ca\n0.000000 0.050839 0.150656 Ca\n0.000000 0.949161 0.849344 Ca\n0.500000 0.821744 0.574377 Ca\n0.500000 0.178256 0.425623 Ca\n0.000000 0.321744 0.925623 Ca\n0.000000 0.678256 0.074377 Ca\n0.500000 0.891495 0.040305 Si\n0.500000 0.108505 0.959695 Si\n0.000000 0.391495 0.459695 Si\n0.000000 0.608505 0.540305 Si\n0.000000 0.965453 0.400954 Si\n0.000000 0.034547 0.599046 Si\n0.500000 0.465453 0.099046 Si\n0.500000 0.534547 0.900954 Si\n0.000000 0.255402 0.633274 Si\n0.000000 0.744598 0.366726 Si\n0.500000 0.755402 0.866726 Si\n0.500000 0.244598 0.133274 Si\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ca",
"Si"
],
"chemical_system": "Ca-Li-Si",
"density": 2.2029793980714842,
"density_atomic": 0.04645362492561128,
"volume": 516.6442885443818,
"volume_molar": 12.963769285268013,
"formula_full": "Li4 Ca8 Si12",
"formula_reduced": "LiCa2Si3",
"formula_anonymous": "AB2C3",
"energy": -98.89462552,
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"updated_at": "2021-11-28T01:37:02.420000Z",
"spacegroup": 58
},
{
"id": "mp-1174761",
"created_at": "2022-09-04T14:45:30.858849Z",
"structure_string": "Li10 Mn6 O16\n1.0\n0.129003 -0.024897 5.073331\n1.694132 10.046801 -2.529369\n-5.697984 -0.128607 -1.328444\nLi Mn O\n10 6 16\ndirect\n0.749967 0.749997 0.624690 Li\n0.750004 0.749990 0.125291 Li\n0.637051 0.123244 0.192298 Li\n0.637096 0.123245 0.692169 Li\n0.862929 0.376753 0.557756 Li\n0.862925 0.376791 0.057774 Li\n0.138017 0.640425 0.452855 Li\n0.138114 0.640323 0.953206 Li\n0.361929 0.859689 0.796826 Li\n0.362032 0.859569 0.297126 Li\n0.249848 0.249964 0.374913 Mn\n0.250075 0.250013 0.875100 Mn\n0.998901 0.989595 0.992860 Mn\n0.999577 0.989797 0.492876 Mn\n0.500397 0.510193 0.257184 Mn\n0.501115 0.510436 0.757113 Mn\n0.281147 0.060267 0.324207 O\n0.280438 0.060070 0.823425 O\n0.218821 0.439738 0.425781 O\n0.219589 0.439918 0.926579 O\n0.546867 0.317743 0.232946 O\n0.547053 0.317699 0.734159 O\n0.953113 0.182251 0.517070 O\n0.952903 0.182301 0.015814 O\n0.768272 0.554190 0.576054 O\n0.768047 0.554288 0.075745 O\n0.731969 0.945707 0.674244 O\n0.731734 0.945802 0.173956 O\n0.069090 0.827743 0.474123 O\n0.069336 0.828020 0.974325 O\n0.430695 0.672000 0.775673 O\n0.430948 0.672237 0.275863 O\n",
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"elements": [
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"density": 3.7879634613486104,
"density_atomic": 0.11144134703410213,
"volume": 287.14656500165677,
"volume_molar": 5.403865728720208,
"formula_full": "Li10 Mn6 O16",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -220.97588107,
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"updated_at": "2021-11-28T01:36:58.685000Z",
"spacegroup": 2
},
{
"id": "mp-780583",
"created_at": "2022-09-04T14:45:30.868399Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n-2.034430 2.549910 4.039844\n9.893311 -2.635740 3.874588\n0.046059 5.257297 0.043734\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.394422 0.160534 0.536515 Li\n0.105495 0.339431 0.963450 Li\n0.892581 0.660748 0.037450 Li\n0.607445 0.839217 0.462720 Li\n0.780496 0.382419 0.628052 Mn\n0.719425 0.117514 0.871915 Mn\n0.276601 0.879693 0.139240 Fe\n0.222906 0.620143 0.360778 Fe\n0.056828 0.129010 0.209213 B\n0.443139 0.371032 0.290792 B\n0.556168 0.631417 0.707524 B\n0.944030 0.868630 0.792362 B\n0.798296 0.159369 0.469903 O\n0.701679 0.340704 0.030131 O\n0.284647 0.084313 0.222468 O\n0.215260 0.415672 0.277487 O\n0.095318 0.148408 0.941332 O\n0.404623 0.351637 0.558679 O\n0.792940 0.591407 0.714014 O\n0.707255 0.908654 0.786045 O\n0.581990 0.649201 0.444447 O\n0.918203 0.850819 0.055495 O\n0.295690 0.657027 0.972960 O\n0.204563 0.842999 0.527028 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.197612579541218,
"density_atomic": 0.09537493437869121,
"volume": 251.63844312287264,
"volume_molar": 6.31417552130497,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -187.02634118,
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"updated_at": "2021-11-28T01:36:59.931000Z",
"spacegroup": 2
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{
"id": "mp-727450",
"created_at": "2022-09-04T14:45:30.905705Z",
"structure_string": "Na8 As16 O32\n1.0\n3.672079 11.575560 0.000000\n-3.672079 11.575560 0.000000\n0.000000 8.643367 13.428449\nNa As O\n8 16 32\ndirect\n0.064012 0.955566 0.609445 Na\n0.044434 0.935988 0.890555 Na\n0.935988 0.044434 0.390555 Na\n0.955566 0.064012 0.109445 Na\n0.485834 0.473039 0.619673 Na\n0.526961 0.514166 0.880327 Na\n0.514166 0.526961 0.380327 Na\n0.473039 0.485834 0.119673 Na\n0.616370 0.115111 0.346810 As\n0.884889 0.383630 0.153190 As\n0.383630 0.884889 0.653190 As\n0.115111 0.616370 0.846810 As\n0.380300 0.330996 0.529178 As\n0.669004 0.619700 0.970822 As\n0.619700 0.669004 0.470822 As\n0.330996 0.380300 0.029178 As\n0.750182 0.929733 0.650018 As\n0.070267 0.249818 0.849982 As\n0.249818 0.070267 0.349982 As\n0.929733 0.750182 0.150018 As\n0.685017 0.073200 0.813434 As\n0.926800 0.314983 0.686566 As\n0.314983 0.926800 0.186566 As\n0.073200 0.685017 0.313434 As\n0.664533 0.196283 0.225759 O\n0.803717 0.335467 0.274241 O\n0.335467 0.803717 0.774241 O\n0.196283 0.664533 0.725759 O\n0.554570 0.260091 0.410422 O\n0.739909 0.445430 0.089578 O\n0.445430 0.739909 0.589578 O\n0.260091 0.554570 0.910422 O\n0.383938 0.456759 0.543046 O\n0.543241 0.616062 0.956954 O\n0.616062 0.543241 0.456954 O\n0.456759 0.383938 0.043046 O\n0.527977 0.085617 0.618718 O\n0.914383 0.472023 0.881282 O\n0.472023 0.914383 0.381282 O\n0.085617 0.527977 0.118718 O\n0.864340 0.984646 0.568561 O\n0.015354 0.135660 0.931439 O\n0.135660 0.015354 0.431439 O\n0.984646 0.864340 0.068561 O\n0.688885 0.946262 0.775497 O\n0.053738 0.311115 0.724503 O\n0.311115 0.053738 0.224503 O\n0.946262 0.688885 0.275497 O\n0.736680 0.172341 0.702658 O\n0.827659 0.263320 0.797342 O\n0.263320 0.827659 0.297342 O\n0.172341 0.736680 0.202658 O\n0.888166 0.874824 0.875856 O\n0.125176 0.111834 0.624144 O\n0.111834 0.125176 0.124144 O\n0.874824 0.888166 0.375856 O\n",
"nsites": 56,
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"elements": [
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"density": 2.755922289298523,
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"volume": 1141.5892646367984,
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"formula_full": "Na8 As16 O32",
"formula_reduced": "Na(AsO2)2",
"formula_anonymous": "AB2C4",
"energy": -333.716365,
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{
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{
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]
}