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{
"id": "mp-1048882",
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{
"id": "mp-1218752",
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"structure_string": "Sr2 La1 Mn2 O7\n1.0\n-1.962930 1.962930 10.126000\n1.962930 -1.962930 10.126000\n1.962930 1.962930 -10.126000\nSr La Mn O\n2 1 2 7\ndirect\n0.318844 0.318844 0.000000 Sr\n0.495432 0.495432 0.000000 Sr\n0.683016 0.683016 0.000000 La\n0.901837 0.901837 0.000000 Mn\n0.095689 0.095689 0.000000 Mn\n0.798766 0.798766 0.000000 O\n0.196065 0.196065 0.000000 O\n0.902505 0.402505 0.500000 O\n0.402505 0.902505 0.500000 O\n0.102205 0.602205 0.500000 O\n0.602205 0.102205 0.500000 O\n0.000930 0.000930 0.000000 O\n",
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{
"id": "mp-1187105",
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"structure_string": "Sr3 Ca1\n1.0\n5.879216 0.000000 0.000000\n0.000000 5.879216 0.000000\n0.000000 0.000000 5.879216\nSr Ca\n3 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Ca\n",
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"formula_full": "Sr3 Ca1",
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{
"id": "mp-631495",
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"structure_string": "Ba1 Y1 Sc1\n1.0\n0.000000 4.008451 4.008451\n4.008451 0.000000 4.008451\n4.008451 4.008451 0.000000\nBa Y Sc\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Y\n0.750000 0.750000 0.750000 Sc\n",
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"formula_full": "Ba1 Y1 Sc1",
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},
{
"id": "mp-1176712",
"created_at": "2022-09-04T14:40:39.090147Z",
"structure_string": "Li1 Fe7 O7 F1\n1.0\n1.824764 -3.059299 0.000000\n1.824764 3.059299 0.000000\n0.000000 0.000000 17.729542\nLi Fe O F\n1 7 7 1\ndirect\n0.670601 0.329399 0.500000 Li\n0.674228 0.325772 0.000000 Fe\n0.671155 0.328845 0.748611 Fe\n0.671155 0.328845 0.251389 Fe\n0.343041 0.656959 0.875320 Fe\n0.334349 0.665651 0.375642 Fe\n0.343041 0.656959 0.124680 Fe\n0.334349 0.665651 0.624358 Fe\n0.664874 0.335126 0.620654 O\n0.670868 0.329132 0.875341 O\n0.664874 0.335126 0.379346 O\n0.670868 0.329132 0.124659 O\n0.320266 0.679734 0.000000 O\n0.316887 0.683113 0.749473 O\n0.316887 0.683113 0.250527 O\n0.329791 0.670209 0.500000 F\n",
"nsites": 16,
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"elements": [
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"O",
"F"
],
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"density": 4.4363482589108,
"density_atomic": 0.08082837377576518,
"volume": 197.95028963946928,
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"formula_full": "Li1 Fe7 O7 F1",
"formula_reduced": "LiFe7O7F",
"formula_anonymous": "ABC7D7",
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"updated_at": "2021-11-28T01:35:04.272000Z",
"spacegroup": 38
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{
"id": "mp-1080207",
"created_at": "2022-09-04T14:40:39.119714Z",
"structure_string": "Li6 Mn8 O16\n1.0\n2.858756 5.167945 0.000000\n-2.858756 5.167945 0.000000\n0.000000 0.854842 9.978614\nLi Mn O\n6 8 16\ndirect\n0.028873 0.496925 0.749836 Li\n0.971127 0.503075 0.250164 Li\n0.496925 0.028873 0.749836 Li\n0.503075 0.971127 0.250164 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.528277 0.528277 0.769136 Mn\n0.471723 0.471723 0.230864 Mn\n0.999379 0.999379 0.722356 Mn\n0.000621 0.000621 0.277644 Mn\n0.314036 0.314036 0.111667 O\n0.324957 0.324957 0.598873 O\n0.819324 0.819324 0.104934 O\n0.828576 0.828576 0.600040 O\n0.832206 0.316694 0.155533 O\n0.838780 0.357801 0.638904 O\n0.316694 0.832206 0.155533 O\n0.357801 0.838780 0.638904 O\n0.685964 0.685964 0.888333 O\n0.675043 0.675043 0.401127 O\n0.180676 0.180676 0.895066 O\n0.171424 0.171424 0.399960 O\n0.167794 0.683306 0.844467 O\n0.161220 0.642199 0.361096 O\n0.683306 0.167794 0.844467 O\n0.642199 0.161220 0.361096 O\n",
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],
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"density": 4.151493214954324,
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"volume": 294.845966543795,
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"formula_full": "Li6 Mn8 O16",
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"formula_anonymous": "A3B4C8",
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{
"id": "mp-10933",
"created_at": "2022-09-04T14:40:39.144952Z",
"structure_string": "Nd2 Te1 S2\n1.0\n2.329357 -4.034565 0.000000\n2.329357 4.034565 0.000000\n0.000000 0.000000 7.773168\nNd Te S\n2 1 2\ndirect\n0.666667 0.333333 0.732136 Nd\n0.333333 0.666667 0.267864 Nd\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.635976 S\n0.666667 0.333333 0.364024 S\n",
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"formula_full": "Nd2 Te1 S2",
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{
"id": "mp-1195248",
"created_at": "2022-09-04T14:40:39.119905Z",
"structure_string": "Cs4 Cr4 As8 O28\n1.0\n10.318030 0.000000 0.000000\n0.000000 8.099938 0.000000\n0.000000 2.456494 8.549717\nCs Cr As O\n4 4 8 28\ndirect\n0.195407 0.680825 0.456326 Cs\n0.695407 0.319175 0.043674 Cs\n0.804593 0.319175 0.543674 Cs\n0.304593 0.680825 0.956326 Cs\n0.398548 0.258942 0.764319 Cr\n0.898548 0.741058 0.735681 Cr\n0.601452 0.741058 0.235681 Cr\n0.101452 0.258942 0.264319 Cr\n0.130281 0.071736 0.684243 As\n0.630281 0.928264 0.815757 As\n0.869719 0.928264 0.315757 As\n0.369719 0.071736 0.184243 As\n0.091602 0.366063 0.840144 As\n0.591602 0.633937 0.659856 As\n0.908398 0.633937 0.159856 As\n0.408398 0.366063 0.340144 As\n0.102986 0.202611 0.501929 O\n0.602986 0.797389 0.998071 O\n0.897014 0.797389 0.498071 O\n0.397014 0.202611 0.001929 O\n0.073338 0.867330 0.722335 O\n0.573338 0.132670 0.777665 O\n0.926662 0.132670 0.277665 O\n0.426662 0.867330 0.222335 O\n0.287091 0.058600 0.751401 O\n0.787091 0.941400 0.748599 O\n0.712909 0.941400 0.248599 O\n0.212909 0.058600 0.251401 O\n0.035014 0.166822 0.809674 O\n0.535014 0.833178 0.690326 O\n0.964986 0.833178 0.190326 O\n0.464986 0.166822 0.309674 O\n0.080716 0.346923 0.032183 O\n0.580716 0.653077 0.467817 O\n0.919284 0.653077 0.967817 O\n0.419284 0.346923 0.532183 O\n0.994285 0.520103 0.725128 O\n0.494285 0.479897 0.774872 O\n0.005715 0.479897 0.274872 O\n0.505715 0.520103 0.225128 O\n0.242393 0.406254 0.758105 O\n0.742393 0.593746 0.741895 O\n0.757607 0.593746 0.241895 O\n0.257607 0.406254 0.258105 O\n",
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{
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"structure_string": "Tm1 Si3\n1.0\n4.105046 0.000000 0.000000\n0.000000 4.105046 0.000000\n0.000000 0.000000 4.105046\nTm Si\n1 3\ndirect\n0.500000 0.500000 0.500000 Tm\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
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{
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"structure_string": "Mn3 Ni3 P6 O24\n1.0\n7.260190 -4.258631 0.000000\n7.260190 4.258631 0.000000\n4.762192 0.000000 6.940304\nMn Ni P O\n3 3 6 24\ndirect\n0.641669 0.641669 0.641669 Mn\n0.858840 0.858840 0.858840 Mn\n0.358288 0.358288 0.358288 Mn\n0.002832 0.002832 0.002832 Ni\n0.141174 0.141174 0.141174 Ni\n0.500604 0.500604 0.500604 Ni\n0.958621 0.248138 0.542022 P\n0.542022 0.958621 0.248138 P\n0.248138 0.542022 0.958621 P\n0.749308 0.458388 0.039252 P\n0.458388 0.039252 0.749308 P\n0.039252 0.749308 0.458388 P\n0.510092 0.120702 0.308361 O\n0.308361 0.510092 0.120702 O\n0.120702 0.308361 0.510092 O\n0.943148 0.086024 0.746171 O\n0.984351 0.188267 0.388819 O\n0.756810 0.414846 0.562419 O\n0.746171 0.943148 0.086024 O\n0.562419 0.756810 0.414846 O\n0.809337 0.620549 0.007558 O\n0.414846 0.562419 0.756810 O\n0.904362 0.260395 0.056509 O\n0.620549 0.007558 0.809337 O\n0.388819 0.984351 0.188267 O\n0.086024 0.746171 0.943148 O\n0.579671 0.451758 0.239536 O\n0.188267 0.388819 0.984351 O\n0.451758 0.239536 0.579671 O\n0.260395 0.056509 0.904362 O\n0.239536 0.579671 0.451758 O\n0.007558 0.809337 0.620549 O\n0.056509 0.904362 0.260395 O\n0.879938 0.681753 0.499488 O\n0.681753 0.499488 0.879938 O\n0.499488 0.879938 0.681753 O\n",
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{
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{
"id": "mp-29228",
"created_at": "2022-09-04T14:40:39.150499Z",
"structure_string": "Cs2 Sr2 N18\n1.0\n5.168054 4.684151 0.000000\n-5.168054 4.684151 0.000000\n0.000000 4.497060 7.935342\nCs Sr N\n2 2 18\ndirect\n0.210669 0.789331 0.750000 Cs\n0.789331 0.210669 0.250000 Cs\n0.760877 0.239123 0.750000 Sr\n0.239123 0.760877 0.250000 Sr\n0.086848 0.257264 0.850420 N\n0.742736 0.913152 0.649580 N\n0.913152 0.742736 0.149580 N\n0.257264 0.086848 0.350420 N\n0.500000 0.500000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.450604 0.659473 0.450843 N\n0.340527 0.549396 0.049157 N\n0.549396 0.340527 0.549157 N\n0.659473 0.450604 0.950843 N\n0.179109 0.209741 0.397701 N\n0.790259 0.820891 0.102299 N\n0.820891 0.790259 0.602299 N\n0.209741 0.179109 0.897701 N\n0.099794 0.333527 0.444498 N\n0.666473 0.900206 0.055502 N\n0.900206 0.666473 0.555502 N\n0.333527 0.099794 0.944498 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cs",
"Sr",
"N"
],
"chemical_system": "Cs-N-Sr",
"density": 2.995961471552927,
"density_atomic": 0.05726234203400261,
"volume": 384.19665033847747,
"volume_molar": 10.516755944812788,
"formula_full": "Cs2 Sr2 N18",
"formula_reduced": "CsSrN9",
"formula_anonymous": "ABC9",
"energy": -165.37600594,
"energy_per_atom": -7.517091179090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.87800594,
"band_gap": 3.8236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.8e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.567000Z",
"spacegroup": 15
}
]
}