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{
"id": "mp-1232722",
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"structure_string": "Ca2 Mn4 Sb4\n1.0\n4.493613 -0.001070 -0.000195\n2.247412 -3.909570 7.508997\n0.001857 -7.696152 0.063722\nCa Mn Sb\n2 4 4\ndirect\n0.500025 0.999899 0.499920 Ca\n0.999934 0.000053 0.000064 Ca\n0.190221 0.619145 0.867299 Mn\n0.309835 0.380604 0.632817 Mn\n0.690274 0.619123 0.367202 Mn\n0.809513 0.381136 0.132631 Mn\n0.371503 0.257532 0.034197 Sb\n0.871591 0.257423 0.534056 Sb\n0.628227 0.742772 0.965765 Sb\n0.128476 0.742311 0.466048 Sb\n",
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{
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{
"id": "mp-16226",
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"structure_string": "Ta2 S4\n1.0\n13.133382 -1.681727 0.000000\n13.133382 1.681727 0.000000\n12.918037 0.000000 2.904866\nTa S\n2 4\ndirect\n0.916909 0.916909 0.916909 Ta\n0.082857 0.082857 0.082857 Ta\n0.622693 0.622693 0.622693 S\n0.455789 0.455789 0.455789 S\n0.211111 0.211111 0.211111 S\n0.376640 0.376640 0.376640 S\n",
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},
{
"id": "mp-1223005",
"created_at": "2022-09-04T14:45:30.762790Z",
"structure_string": "Li12 Fe4 Ni8 P12 O48\n1.0\n0.000000 -5.973123 0.000000\n-10.244571 0.000000 9.480595\n-10.234115 0.000000 -4.729029\nLi Fe Ni P O\n12 4 8 12 48\ndirect\n0.999735 0.666715 0.833647 Li\n0.999838 0.999695 0.500280 Li\n0.999379 0.333546 0.166613 Li\n0.500340 0.666493 0.332785 Li\n0.500197 0.999885 0.999552 Li\n0.500437 0.333572 0.666096 Li\n0.500265 0.666715 0.833647 Li\n0.500162 0.999695 0.500280 Li\n0.500621 0.333546 0.166613 Li\n0.999660 0.666493 0.332785 Li\n0.999803 0.999885 0.999552 Li\n0.999563 0.333572 0.666096 Li\n0.750000 0.915744 0.306195 Fe\n0.750000 0.249247 0.972759 Fe\n0.750000 0.582396 0.639632 Fe\n0.750000 0.232254 0.489395 Fe\n0.750000 0.568979 0.154737 Ni\n0.750000 0.902271 0.821361 Ni\n0.250000 0.085780 0.689631 Ni\n0.250000 0.420454 0.355258 Ni\n0.250000 0.752741 0.022252 Ni\n0.250000 0.764245 0.512694 Ni\n0.250000 0.097560 0.178827 Ni\n0.250000 0.431103 0.845934 Ni\n0.750000 0.496546 0.910876 P\n0.750000 0.829831 0.577652 P\n0.750000 0.163114 0.242902 P\n0.750000 0.773565 0.130582 P\n0.750000 0.106869 0.798486 P\n0.750000 0.440970 0.463847 P\n0.250000 0.837350 0.756798 P\n0.250000 0.170329 0.422950 P\n0.250000 0.504009 0.090109 P\n0.250000 0.558509 0.534813 P\n0.250000 0.891721 0.201548 P\n0.250000 0.225282 0.867936 P\n0.750000 0.721027 0.683511 O\n0.750000 0.054572 0.350108 O\n0.750000 0.387611 0.016683 O\n0.750000 0.880680 0.019772 O\n0.750000 0.214202 0.689869 O\n0.750000 0.548141 0.352789 O\n0.250000 0.613925 0.985453 O\n0.250000 0.947256 0.652168 O\n0.250000 0.280284 0.319066 O\n0.250000 0.452646 0.646969 O\n0.250000 0.785903 0.313643 O\n0.250000 0.119136 0.980203 O\n0.750000 0.446761 0.598759 O\n0.750000 0.780024 0.265027 O\n0.750000 0.112310 0.933538 O\n0.750000 0.584143 0.964804 O\n0.750000 0.917595 0.631395 O\n0.750000 0.251474 0.294686 O\n0.250000 0.884078 0.067546 O\n0.250000 0.217351 0.734187 O\n0.250000 0.551214 0.400684 O\n0.250000 0.750498 0.702059 O\n0.250000 0.083441 0.368510 O\n0.250000 0.417092 0.035419 O\n0.957582 0.518160 0.818255 O\n0.957571 0.851579 0.484920 O\n0.958278 0.184236 0.150952 O\n0.542976 0.703865 0.129623 O\n0.543173 0.037140 0.796487 O\n0.541529 0.372507 0.462714 O\n0.456212 0.814496 0.851069 O\n0.454000 0.147364 0.518183 O\n0.456212 0.481115 0.184343 O\n0.045972 0.629576 0.535849 O\n0.045953 0.962781 0.202512 O\n0.046032 0.296159 0.869106 O\n0.043788 0.814496 0.851069 O\n0.046000 0.147364 0.518183 O\n0.043788 0.481115 0.184343 O\n0.454028 0.629576 0.535849 O\n0.454047 0.962781 0.202512 O\n0.453968 0.296159 0.869106 O\n0.542418 0.518160 0.818255 O\n0.542429 0.851579 0.484920 O\n0.541722 0.184236 0.150952 O\n0.957024 0.703865 0.129623 O\n0.956827 0.037140 0.796487 O\n0.958471 0.372507 0.462714 O\n",
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"elements": [
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],
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"density_atomic": 0.09667124355936733,
"volume": 868.9243761348149,
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"formula_full": "Li12 Fe4 Ni8 P12 O48",
"formula_reduced": "Li3FeNi2(PO4)3",
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{
"id": "mp-18350",
"created_at": "2022-09-04T14:45:30.766582Z",
"structure_string": "V24 P8\n1.0\n9.339786 0.000000 0.000000\n0.000000 9.339786 0.000000\n0.000000 0.000000 4.743559\nV P\n24 8\ndirect\n0.011057 0.852273 0.263877 V\n0.352273 0.488943 0.763877 V\n0.647727 0.511057 0.763877 V\n0.988943 0.147727 0.263877 V\n0.488943 0.647727 0.236123 V\n0.147727 0.011057 0.736123 V\n0.852273 0.988943 0.736123 V\n0.511057 0.352273 0.236123 V\n0.284072 0.805193 0.990878 V\n0.305193 0.215928 0.490878 V\n0.694807 0.784072 0.490878 V\n0.715928 0.194807 0.990878 V\n0.215928 0.694807 0.509122 V\n0.194807 0.284072 0.009122 V\n0.805193 0.715928 0.009122 V\n0.784072 0.305193 0.509122 V\n0.907931 0.417294 0.019055 V\n0.917294 0.592069 0.519055 V\n0.082706 0.407931 0.519055 V\n0.092069 0.582706 0.019055 V\n0.592069 0.082706 0.480945 V\n0.582706 0.907931 0.980945 V\n0.417294 0.092069 0.980945 V\n0.407931 0.917294 0.480945 V\n0.521501 0.291850 0.733675 P\n0.791850 0.978499 0.233675 P\n0.208150 0.021501 0.233675 P\n0.478499 0.708150 0.733675 P\n0.978499 0.208150 0.766325 P\n0.708150 0.521501 0.266325 P\n0.291850 0.478499 0.266325 P\n0.021501 0.791850 0.766325 P\n",
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{
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"structure_string": "Ti4 Cr1 Te8\n1.0\n3.846197 6.597052 0.000000\n-3.846197 6.597052 0.000000\n0.000000 6.560954 6.612854\nTi Cr Te\n4 1 8\ndirect\n0.248281 0.248281 0.008959 Ti\n0.751719 0.751719 0.991041 Ti\n0.764886 0.235114 0.500000 Ti\n0.235114 0.764886 0.500000 Ti\n0.500000 0.500000 0.000000 Cr\n0.543686 0.543686 0.662810 Te\n0.048225 0.048225 0.668427 Te\n0.039653 0.550615 0.169327 Te\n0.550615 0.039653 0.169327 Te\n0.449385 0.960347 0.830673 Te\n0.960347 0.449385 0.830673 Te\n0.951775 0.951775 0.331573 Te\n0.456314 0.456314 0.337190 Te\n",
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{
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"structure_string": "Y3 Fe62 B14\n1.0\n-6.061139 6.061139 6.061139\n6.061139 -6.061139 6.061139\n6.061139 6.061139 -6.061139\nY Fe B\n3 62 14\ndirect\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.250000 0.750000 Fe\n0.750000 0.500000 0.250000 Fe\n0.250000 0.500000 0.750000 Fe\n0.500000 0.750000 0.250000 Fe\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.000000 0.000000 0.383704 Fe\n0.616296 0.000000 0.000000 Fe\n0.000000 0.616296 0.000000 Fe\n0.383704 0.383704 0.383704 Fe\n0.000000 0.383704 0.000000 Fe\n0.616296 0.616296 0.616296 Fe\n0.383704 0.000000 0.000000 Fe\n0.000000 0.000000 0.616296 Fe\n0.287581 0.147215 0.434796 Fe\n0.852785 0.287581 0.140365 Fe\n0.147215 0.712419 0.859635 Fe\n0.287581 0.434796 0.147215 Fe\n0.712419 0.859635 0.147215 Fe\n0.140365 0.852785 0.287581 Fe\n0.434796 0.147215 0.287581 Fe\n0.140365 0.287581 0.852785 Fe\n0.852785 0.565204 0.712419 Fe\n0.565204 0.712419 0.852785 Fe\n0.147215 0.859635 0.712419 Fe\n0.434796 0.287581 0.147215 Fe\n0.147215 0.434796 0.287581 Fe\n0.852785 0.140365 0.287581 Fe\n0.859635 0.712419 0.147215 Fe\n0.712419 0.852785 0.565204 Fe\n0.852785 0.712419 0.565204 Fe\n0.712419 0.147215 0.859635 Fe\n0.287581 0.140365 0.852785 Fe\n0.287581 0.852785 0.140365 Fe\n0.859635 0.147215 0.712419 Fe\n0.147215 0.287581 0.434796 Fe\n0.712419 0.565204 0.852785 Fe\n0.565204 0.852785 0.712419 Fe\n0.235820 0.235820 0.664662 Fe\n0.571158 0.235820 0.000000 Fe\n0.235820 0.571158 0.000000 Fe\n0.428842 0.664662 0.428842 Fe\n0.571158 0.000000 0.235820 Fe\n0.000000 0.571158 0.235820 Fe\n0.664662 0.428842 0.428842 Fe\n0.000000 0.428842 0.764180 Fe\n0.571158 0.335338 0.571158 Fe\n0.335338 0.571158 0.571158 Fe\n0.428842 0.000000 0.764180 Fe\n0.664662 0.235820 0.235820 Fe\n0.235820 0.664662 0.235820 Fe\n0.764180 0.000000 0.428842 Fe\n0.000000 0.764180 0.428842 Fe\n0.571158 0.571158 0.335338 Fe\n0.764180 0.764180 0.335338 Fe\n0.764180 0.428842 0.000000 Fe\n0.235820 0.000000 0.571158 Fe\n0.428842 0.764180 0.000000 Fe\n0.000000 0.235820 0.571158 Fe\n0.428842 0.428842 0.664662 Fe\n0.764180 0.335338 0.764180 Fe\n0.335338 0.764180 0.764180 Fe\n0.175171 0.000000 0.175171 B\n0.000000 0.175171 0.175171 B\n0.000000 0.824829 0.824829 B\n0.175171 0.175171 0.000000 B\n0.824829 0.824829 0.000000 B\n0.824829 0.000000 0.824829 B\n0.000000 0.000000 0.177933 B\n0.822067 0.000000 0.000000 B\n0.000000 0.822067 0.000000 B\n0.177933 0.177933 0.177933 B\n0.000000 0.177933 0.000000 B\n0.822067 0.822067 0.822067 B\n0.177933 0.000000 0.000000 B\n0.000000 0.000000 0.822067 B\n",
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{
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"structure_string": "Li2 Zn1 Ag1\n1.0\n-5.335764 5.479025 7.741923\n5.335764 -5.479025 7.741923\n5.335764 5.479025 -7.741923\nLi Zn Ag\n2 1 1\ndirect\n0.000000 0.257928 0.257928 Li\n0.000000 0.742072 0.742072 Li\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ag\n",
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{
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"structure_string": "Rb16 Sb16 N32\n1.0\n6.069489 0.000000 0.000000\n0.000000 12.138732 0.000000\n0.000000 0.000000 17.154318\nRb Sb N\n16 16 32\ndirect\n0.254621 0.011819 0.438436 Rb\n0.754621 0.488181 0.561564 Rb\n0.745379 0.511819 0.061564 Rb\n0.245379 0.988181 0.938436 Rb\n0.745379 0.988181 0.561564 Rb\n0.245379 0.511819 0.438436 Rb\n0.254621 0.488181 0.938436 Rb\n0.754621 0.011819 0.061564 Rb\n0.300332 0.260980 0.315886 Rb\n0.800332 0.239020 0.684114 Rb\n0.699668 0.760980 0.184114 Rb\n0.199668 0.739020 0.815886 Rb\n0.699668 0.739020 0.684114 Rb\n0.199668 0.760980 0.315886 Rb\n0.300332 0.239020 0.815886 Rb\n0.800332 0.260980 0.184114 Rb\n0.765230 0.006039 0.311805 Sb\n0.265230 0.493961 0.688195 Sb\n0.234770 0.506039 0.188195 Sb\n0.734770 0.993961 0.811805 Sb\n0.234770 0.993961 0.688195 Sb\n0.734770 0.506039 0.311805 Sb\n0.765230 0.493961 0.811805 Sb\n0.265230 0.006039 0.188195 Sb\n0.781072 0.258722 0.436338 Sb\n0.281072 0.241278 0.563662 Sb\n0.218928 0.758722 0.063662 Sb\n0.718928 0.741278 0.936338 Sb\n0.218928 0.741278 0.563662 Sb\n0.718928 0.758722 0.436338 Sb\n0.781072 0.241278 0.936338 Sb\n0.281072 0.258722 0.063662 Sb\n0.054765 0.310078 0.493001 N\n0.554765 0.189922 0.506999 N\n0.945235 0.810078 0.006999 N\n0.445235 0.689922 0.993001 N\n0.945235 0.689922 0.506999 N\n0.445235 0.810078 0.493001 N\n0.054765 0.189922 0.993001 N\n0.554765 0.310078 0.006999 N\n0.652398 0.402523 0.399040 N\n0.152398 0.097477 0.600960 N\n0.347602 0.902523 0.100960 N\n0.847602 0.597477 0.899040 N\n0.347602 0.597477 0.600960 N\n0.847602 0.902523 0.399040 N\n0.652398 0.097477 0.899040 N\n0.152398 0.402523 0.100960 N\n0.856948 0.159840 0.344926 N\n0.356948 0.340160 0.655074 N\n0.143052 0.659840 0.155074 N\n0.643052 0.840160 0.844926 N\n0.143052 0.840160 0.655074 N\n0.643052 0.659840 0.344926 N\n0.856948 0.340160 0.844926 N\n0.356948 0.159840 0.155074 N\n0.554106 0.475747 0.214825 N\n0.054106 0.024253 0.785175 N\n0.445894 0.975747 0.285175 N\n0.945894 0.524253 0.714825 N\n0.445894 0.524253 0.785175 N\n0.945894 0.975747 0.214825 N\n0.554106 0.024253 0.714825 N\n0.054106 0.475747 0.285175 N\n",
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"elements": [
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],
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"density": 4.945196553086763,
"density_atomic": 0.050638527160798134,
"volume": 1263.8598235050104,
"volume_molar": 11.89240899696239,
"formula_full": "Rb16 Sb16 N32",
"formula_reduced": "RbSbN2",
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"energy_uncorrected": -331.05203525,
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"updated_at": "2021-11-28T01:36:59.915000Z",
"spacegroup": 61
},
{
"id": "mp-1077996",
"created_at": "2022-09-04T14:45:30.787040Z",
"structure_string": "Cr1 Rh2 Se4\n1.0\n1.860185 6.362520 0.000000\n-1.860185 6.362520 0.000000\n0.000000 3.245741 5.713044\nCr Rh Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.260163 0.260163 0.724529 Rh\n0.739837 0.739837 0.275471 Rh\n0.367307 0.367307 0.971573 Se\n0.632693 0.632693 0.028427 Se\n0.127949 0.127949 0.542756 Se\n0.872051 0.872051 0.457243 Se\n",
"nsites": 7,
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"elements": [
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"Rh",
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],
"chemical_system": "Cr-Rh-Se",
"density": 7.043865209972528,
"density_atomic": 0.0517624920661265,
"volume": 135.23305622645663,
"volume_molar": 11.634178571438802,
"formula_full": "Cr1 Rh2 Se4",
"formula_reduced": "Cr(RhSe2)2",
"formula_anonymous": "AB2C4",
"energy": -42.97213806,
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"energy_uncorrected": -41.08413806,
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"updated_at": "2021-11-28T01:37:01.057000Z",
"spacegroup": 12
},
{
"id": "mp-12863",
"created_at": "2022-09-04T14:45:30.787137Z",
"structure_string": "Ba1 Al2 Si2\n1.0\n-2.114599 2.114599 6.416961\n2.114599 -2.114599 6.416961\n2.114599 2.114599 -6.416961\nBa Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.362162 0.362162 0.000000 Si\n0.637838 0.637838 0.000000 Si\n",
"nsites": 5,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Ba-Si",
"density": 3.5802269751419886,
"density_atomic": 0.04356368089976328,
"volume": 114.77450703728687,
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"formula_full": "Ba1 Al2 Si2",
"formula_reduced": "Ba(AlSi)2",
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"energy": -21.56412416,
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"updated_at": "2021-11-28T01:36:59.374000Z",
"spacegroup": 139
},
{
"id": "mp-758170",
"created_at": "2022-09-04T14:45:30.792440Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n5.950553 0.000000 0.000000\n1.054517 6.224920 0.000000\n1.087203 2.574070 9.008819\nLi Cu P O\n4 4 4 16\ndirect\n0.568919 0.820016 0.708027 Li\n0.431376 0.656051 0.326130 Li\n0.568624 0.343949 0.673870 Li\n0.431081 0.179984 0.291973 Li\n0.979252 0.892983 0.280042 Cu\n0.800729 0.656218 0.053730 Cu\n0.199271 0.343782 0.946270 Cu\n0.020748 0.107017 0.719958 Cu\n0.127878 0.707388 0.615998 P\n0.286078 0.813431 0.995811 P\n0.713922 0.186569 0.004189 P\n0.872122 0.292612 0.384002 P\n0.529854 0.746576 0.935711 O\n0.250700 0.897308 0.641292 O\n0.878276 0.734453 0.669562 O\n0.803431 0.945390 0.102029 O\n0.131350 0.649815 0.975020 O\n0.164376 0.723690 0.446070 O\n0.271217 0.814524 0.159189 O\n0.734096 0.520408 0.304167 O\n0.265904 0.479592 0.695833 O\n0.728783 0.185476 0.840811 O\n0.835624 0.276310 0.553930 O\n0.868650 0.350185 0.024980 O\n0.196569 0.054610 0.897971 O\n0.121724 0.265547 0.330438 O\n0.749300 0.102692 0.358708 O\n0.470146 0.253424 0.064289 O\n",
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"elements": [
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],
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"density": 3.293357265778105,
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"volume": 333.70211832360195,
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"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
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"updated_at": "2021-11-28T01:36:58.707000Z",
"spacegroup": 2
}
]
}