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{
"id": "mp-1204969",
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"structure_string": "Sm22 Hg90\n1.0\n0.000000 11.101028 11.101028\n11.101028 0.000000 11.101028\n11.101028 11.101028 0.000000\nSm Hg\n22 90\ndirect\n0.000000 0.000000 0.000000 Sm\n0.015560 0.330804 0.638076 Sm\n0.015560 0.015560 0.638076 Sm\n0.330804 0.015560 0.638076 Sm\n0.015560 0.638076 0.330804 Sm\n0.330804 0.638076 0.015560 Sm\n0.015560 0.638076 0.015560 Sm\n0.638076 0.015560 0.015560 Sm\n0.638076 0.330804 0.015560 Sm\n0.638076 0.015560 0.330804 Sm\n0.330804 0.015560 0.015560 Sm\n0.015560 0.015560 0.330804 Sm\n0.015560 0.330804 0.015560 Sm\n0.250000 0.250000 0.250000 Sm\n0.405694 0.405694 0.782917 Sm\n0.405694 0.782917 0.405694 Sm\n0.782917 0.405694 0.405694 Sm\n0.405694 0.405694 0.405694 Sm\n0.662446 0.662446 0.012661 Sm\n0.662446 0.012661 0.662446 Sm\n0.012661 0.662446 0.662446 Sm\n0.662446 0.662446 0.662446 Sm\n0.083020 0.083020 0.750941 Hg\n0.083020 0.750941 0.083020 Hg\n0.750941 0.083020 0.083020 Hg\n0.083020 0.083020 0.083020 Hg\n0.914710 0.914710 0.255871 Hg\n0.914710 0.255871 0.914710 Hg\n0.255871 0.914710 0.914710 Hg\n0.914710 0.914710 0.914710 Hg\n0.152502 0.152502 0.847498 Hg\n0.847498 0.152502 0.847498 Hg\n0.152502 0.847498 0.847498 Hg\n0.847498 0.847498 0.152502 Hg\n0.152502 0.847498 0.152502 Hg\n0.847498 0.152502 0.152502 Hg\n0.392137 0.199523 0.016203 Hg\n0.392137 0.392137 0.016203 Hg\n0.199523 0.392137 0.016203 Hg\n0.392137 0.016203 0.199523 Hg\n0.199523 0.016203 0.392137 Hg\n0.392137 0.016203 0.392137 Hg\n0.016203 0.392137 0.392137 Hg\n0.016203 0.199523 0.392137 Hg\n0.016203 0.392137 0.199523 Hg\n0.199523 0.392137 0.392137 Hg\n0.392137 0.392137 0.199523 Hg\n0.392137 0.199523 0.392137 Hg\n0.161792 0.161792 0.514623 Hg\n0.161792 0.514623 0.161792 Hg\n0.514623 0.161792 0.161792 Hg\n0.161792 0.161792 0.161792 Hg\n0.258607 0.611488 0.871298 Hg\n0.258607 0.258607 0.871298 Hg\n0.611488 0.258607 0.871298 Hg\n0.258607 0.871298 0.611488 Hg\n0.611488 0.871298 0.258607 Hg\n0.258607 0.871298 0.258607 Hg\n0.871298 0.258607 0.258607 Hg\n0.871298 0.611488 0.258607 Hg\n0.871298 0.258607 0.611488 Hg\n0.611488 0.258607 0.258607 Hg\n0.258607 0.258607 0.611488 Hg\n0.258607 0.611488 0.258607 Hg\n0.500000 0.500000 0.500000 Hg\n0.643157 0.448032 0.265655 Hg\n0.643157 0.643157 0.265655 Hg\n0.448032 0.643157 0.265655 Hg\n0.643157 0.265655 0.448032 Hg\n0.448032 0.265655 0.643157 Hg\n0.643157 0.265655 0.643157 Hg\n0.265655 0.643157 0.643157 Hg\n0.265655 0.448032 0.643157 Hg\n0.265655 0.643157 0.448032 Hg\n0.448032 0.643157 0.643157 Hg\n0.643157 0.643157 0.448032 Hg\n0.643157 0.448032 0.643157 Hg\n0.512861 0.836336 0.137942 Hg\n0.512861 0.512861 0.137942 Hg\n0.836336 0.512861 0.137942 Hg\n0.512861 0.137942 0.836336 Hg\n0.836336 0.137942 0.512861 Hg\n0.512861 0.137942 0.512861 Hg\n0.137942 0.512861 0.512861 Hg\n0.137942 0.836336 0.512861 Hg\n0.137942 0.512861 0.836336 Hg\n0.836336 0.512861 0.512861 Hg\n0.512861 0.512861 0.836336 Hg\n0.512861 0.836336 0.512861 Hg\n0.750000 0.750000 0.750000 Hg\n0.827112 0.827112 0.518665 Hg\n0.827112 0.518665 0.827112 Hg\n0.518665 0.827112 0.827112 Hg\n0.827112 0.827112 0.827112 Hg\n0.911851 0.911851 0.588149 Hg\n0.588149 0.911851 0.588149 Hg\n0.911851 0.588149 0.588149 Hg\n0.588149 0.588149 0.911851 Hg\n0.911851 0.588149 0.911851 Hg\n0.588149 0.911851 0.911851 Hg\n0.766159 0.063563 0.404119 Hg\n0.766159 0.766159 0.404119 Hg\n0.063563 0.766159 0.404119 Hg\n0.766159 0.404119 0.063563 Hg\n0.063563 0.404119 0.766159 Hg\n0.766159 0.404119 0.766159 Hg\n0.404119 0.766159 0.766159 Hg\n0.404119 0.063563 0.766159 Hg\n0.404119 0.766159 0.063563 Hg\n0.063563 0.766159 0.766159 Hg\n0.766159 0.766159 0.063563 Hg\n0.766159 0.063563 0.766159 Hg\n",
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"elements": [
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"density_atomic": 0.04093534291233569,
"volume": 2736.022029663987,
"volume_molar": 14.711348022408416,
"formula_full": "Sm22 Hg90",
"formula_reduced": "Sm11Hg45",
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"energy": -158.31065831,
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"updated_at": "2021-11-28T01:37:52.185000Z",
"spacegroup": 216
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{
"id": "mp-1199587",
"created_at": "2022-09-04T14:47:03.758817Z",
"structure_string": "Yb8 V4 O20\n1.0\n3.514968 7.569144 0.000000\n-3.514968 7.569144 0.000000\n0.000000 5.440864 8.780860\nYb V O\n8 4 20\ndirect\n0.760245 0.525330 0.160793 Yb\n0.474670 0.239755 0.339207 Yb\n0.239755 0.474670 0.839207 Yb\n0.525330 0.760245 0.660793 Yb\n0.798838 0.282071 0.542242 Yb\n0.717929 0.201162 0.957758 Yb\n0.201162 0.717929 0.457758 Yb\n0.282071 0.798838 0.042242 Yb\n0.909689 0.726492 0.307129 V\n0.273508 0.090311 0.192871 V\n0.090311 0.273508 0.692871 V\n0.726492 0.909689 0.807129 V\n0.846943 0.554443 0.324498 O\n0.445557 0.153057 0.175502 O\n0.153057 0.445557 0.675502 O\n0.554443 0.846943 0.824498 O\n0.876870 0.728409 0.943299 O\n0.271591 0.123130 0.556701 O\n0.123130 0.271591 0.056701 O\n0.728409 0.876870 0.443299 O\n0.410395 0.822866 0.183190 O\n0.177134 0.589605 0.316810 O\n0.589605 0.177134 0.816810 O\n0.822866 0.410395 0.683190 O\n0.092023 0.088862 0.367679 O\n0.911138 0.907977 0.132321 O\n0.907977 0.911138 0.632321 O\n0.088862 0.092023 0.867679 O\n0.559271 0.414429 0.412989 O\n0.585571 0.440729 0.087011 O\n0.440729 0.585571 0.587011 O\n0.414429 0.559271 0.912989 O\n",
"nsites": 32,
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"elements": [
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"V",
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],
"chemical_system": "O-V-Yb",
"density": 6.781240067898368,
"density_atomic": 0.06848804770523328,
"volume": 467.2348106303931,
"volume_molar": 8.792980617463035,
"formula_full": "Yb8 V4 O20",
"formula_reduced": "Yb2VO5",
"formula_anonymous": "AB2C5",
"energy": -242.77758481,
"energy_per_atom": -7.5867995253125,
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"updated_at": "2021-11-28T01:37:55.281000Z",
"spacegroup": 15
},
{
"id": "mp-1184428",
"created_at": "2022-09-04T14:47:03.763145Z",
"structure_string": "Gd2 Cu1 Os1\n1.0\n0.000000 3.462860 3.462860\n3.462860 0.000000 3.462860\n3.462860 3.462860 0.000000\nGd Cu Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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"elements": [
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"Cu",
"Os"
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"chemical_system": "Cu-Gd-Os",
"density": 11.362492648644444,
"density_atomic": 0.04816429350403594,
"volume": 83.04907451128332,
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"formula_full": "Gd2 Cu1 Os1",
"formula_reduced": "Gd2CuOs",
"formula_anonymous": "ABC2",
"energy": -34.00085285,
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"updated_at": "2021-11-28T01:37:51.618000Z",
"spacegroup": 225
},
{
"id": "mp-1100439",
"created_at": "2022-09-04T14:47:03.770400Z",
"structure_string": "Y1 Se1 Br1\n1.0\n0.000000 3.501439 3.501439\n3.501439 0.000000 3.501439\n3.501439 3.501439 0.000000\nY Se Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.750000 0.750000 Se\n0.500000 0.500000 0.500000 Br\n",
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"elements": [
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],
"chemical_system": "Br-Se-Y",
"density": 4.792121994926951,
"density_atomic": 0.03494230617952318,
"volume": 85.85580999110053,
"volume_molar": 17.23452576100739,
"formula_full": "Y1 Se1 Br1",
"formula_reduced": "YSeBr",
"formula_anonymous": "ABC",
"energy": -15.76860131,
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"spacegroup": 216
},
{
"id": "mp-779752",
"created_at": "2022-09-04T14:47:03.825330Z",
"structure_string": "Na10 V4 P2 C8 O32\n1.0\n0.000000 7.046597 7.118330\n6.942419 0.000000 7.118330\n6.942419 7.046597 0.000000\nNa V P C O\n10 4 2 8 32\ndirect\n0.832226 0.410805 0.572645 Na\n0.065676 0.677355 0.839195 Na\n0.064825 0.679567 0.417494 Na\n0.679567 0.064825 0.838114 Na\n0.832506 0.411886 0.185175 Na\n0.410805 0.832226 0.184324 Na\n0.411886 0.832506 0.570433 Na\n0.671876 0.671876 0.828124 Na\n0.677355 0.065676 0.417774 Na\n0.421876 0.421876 0.578124 Na\n0.752934 0.247173 0.999607 V\n0.250393 0.249715 0.497066 V\n0.247173 0.752934 0.000285 V\n0.249715 0.250393 0.002827 V\n0.872684 0.872684 0.627316 P\n0.622684 0.622684 0.377316 P\n0.468700 0.111383 0.207603 C\n0.111383 0.468700 0.212314 C\n0.461860 0.463988 0.214328 C\n0.463988 0.461860 0.859824 C\n0.042397 0.037686 0.781300 C\n0.037686 0.042397 0.138617 C\n0.035672 0.390176 0.788140 C\n0.390176 0.035672 0.786012 C\n0.897081 0.151948 0.810272 O\n0.358712 0.105196 0.181239 O\n0.105196 0.358712 0.354853 O\n0.063845 0.392008 0.643956 O\n0.109302 0.439728 0.098052 O\n0.807303 0.807490 0.564558 O\n0.807490 0.807303 0.820648 O\n0.609022 0.114423 0.094696 O\n0.114423 0.609022 0.181859 O\n0.349386 0.435336 0.357526 O\n0.435336 0.349386 0.857752 O\n0.799699 0.063378 0.568266 O\n0.063378 0.799699 0.568657 O\n0.068761 0.895147 0.891288 O\n0.895147 0.068761 0.144804 O\n0.349809 0.606044 0.857992 O\n0.151948 0.897081 0.140698 O\n0.434921 0.605454 0.102293 O\n0.605454 0.434921 0.857332 O\n0.685442 0.429352 0.442697 O\n0.429352 0.685442 0.442510 O\n0.068141 0.155304 0.135577 O\n0.155304 0.068141 0.640978 O\n0.892474 0.392248 0.900614 O\n0.392248 0.892474 0.814664 O\n0.681343 0.681734 0.186622 O\n0.681734 0.681343 0.450301 O\n0.392008 0.063845 0.900191 O\n0.439728 0.109302 0.352919 O\n0.392668 0.147707 0.644546 O\n0.147707 0.392668 0.815079 O\n0.606044 0.349809 0.186155 O\n",
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],
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"formula_full": "Na10 V4 P2 C8 O32",
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"spacegroup": 43
},
{
"id": "mp-1237057",
"created_at": "2022-09-04T14:47:14.128985Z",
"structure_string": "Ca1 Ti2 Pb1 O6\n1.0\n3.901259 0.000000 0.000000\n0.000000 3.901259 0.000000\n0.000000 0.000000 8.178600\nCa Ti Pb O\n1 2 1 6\ndirect\n0.000000 0.000000 0.036794 Ca\n0.500000 0.500000 0.257023 Ti\n0.500000 0.500000 0.769168 Ti\n0.000000 0.000000 0.526904 Pb\n0.000000 0.500000 0.220240 O\n0.000000 0.500000 0.739336 O\n0.500000 0.000000 0.220240 O\n0.500000 0.000000 0.739336 O\n0.500000 0.500000 0.986973 O\n0.500000 0.500000 0.481987 O\n",
"nsites": 10,
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"elements": [
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"density": 5.856435874016467,
"density_atomic": 0.08033623319605901,
"volume": 124.47683445146346,
"volume_molar": 7.496170184259303,
"formula_full": "Ca1 Ti2 Pb1 O6",
"formula_reduced": "CaTi2PbO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 99
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{
"id": "mp-1217496",
"created_at": "2022-09-04T14:47:02.826180Z",
"structure_string": "Th3 Sc3 Fe18\n1.0\n-2.519572 -4.364028 0.000000\n2.519572 -4.364028 0.000000\n0.000000 2.909352 16.282358\nTh Sc Fe\n3 3 18\ndirect\n0.571581 0.571581 0.714744 Th\n0.000618 0.000618 0.001853 Th\n0.497786 0.497786 0.493358 Th\n0.427471 0.427471 0.282414 Sc\n0.930180 0.930180 0.790540 Sc\n0.072234 0.072234 0.216701 Sc\n0.455242 0.957510 0.370262 Fe\n0.957660 0.458805 0.875270 Fe\n0.957510 0.957510 0.370262 Fe\n0.458805 0.458805 0.875270 Fe\n0.957510 0.455242 0.370262 Fe\n0.458805 0.957660 0.875270 Fe\n0.044468 0.542267 0.129001 Fe\n0.542871 0.041183 0.625237 Fe\n0.542267 0.542267 0.129001 Fe\n0.041183 0.041183 0.625237 Fe\n0.542267 0.044468 0.129001 Fe\n0.041183 0.542871 0.625237 Fe\n0.333972 0.333972 0.001916 Fe\n0.833112 0.833112 0.499336 Fe\n0.165794 0.165794 0.497381 Fe\n0.666779 0.666779 0.000337 Fe\n0.749927 0.749927 0.249781 Fe\n0.250775 0.250775 0.752325 Fe\n",
"nsites": 24,
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"formula_full": "Th3 Sc3 Fe18",
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{
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{
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"structure_string": "Li8 Mn2 Fe4 B8 O24\n1.0\n9.006655 0.000000 0.000000\n0.000000 5.291647 0.000000\n0.000000 5.135782 9.955304\nLi Mn Fe B O\n8 2 4 8 24\ndirect\n0.894683 0.434317 0.397642 Li\n0.235290 0.928681 0.912973 Li\n0.408372 0.536911 0.112242 Li\n0.729406 0.490727 0.163102 Li\n0.764710 0.928681 0.412973 Li\n0.105317 0.434317 0.897642 Li\n0.591628 0.536911 0.612242 Li\n0.270594 0.490727 0.663102 Li\n0.222223 0.523189 0.331252 Mn\n0.777777 0.523189 0.831252 Mn\n0.564506 0.974324 0.873834 Fe\n0.073587 0.018984 0.630943 Fe\n0.435494 0.974324 0.373834 Fe\n0.926413 0.018984 0.130943 Fe\n0.580472 0.455241 0.376536 B\n0.915644 0.972101 0.871728 B\n0.067095 0.540592 0.119344 B\n0.410043 0.030844 0.627874 B\n0.084356 0.972101 0.371728 B\n0.419528 0.455241 0.876536 B\n0.589957 0.030844 0.127874 B\n0.932905 0.540592 0.619344 B\n0.575027 0.830491 0.079999 O\n0.934618 0.315171 0.589564 O\n0.200457 0.663314 0.124701 O\n0.933508 0.641784 0.144769 O\n0.527539 0.119477 0.679654 O\n0.271052 0.154065 0.626174 O\n0.438453 0.369092 0.353967 O\n0.774037 0.868241 0.868358 O\n0.038481 0.860926 0.836201 O\n0.702319 0.321719 0.361298 O\n0.068837 0.184997 0.410863 O\n0.412374 0.677752 0.911257 O\n0.065382 0.315171 0.089564 O\n0.424973 0.830491 0.579999 O\n0.472461 0.119477 0.179654 O\n0.799543 0.663314 0.624701 O\n0.728948 0.154065 0.126174 O\n0.066492 0.641784 0.644769 O\n0.225963 0.868241 0.368358 O\n0.561547 0.369092 0.853967 O\n0.961519 0.860926 0.336201 O\n0.297681 0.321719 0.861298 O\n0.587626 0.677752 0.411257 O\n0.931163 0.184997 0.910863 O\n",
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{
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{
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"structure_string": "Al1 Cu1 S2\n1.0\n0.000000 3.099379 3.099379\n3.099379 0.000000 3.099379\n3.099379 3.099379 0.000000\nAl Cu S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.750000 S\n0.250000 0.250000 0.250000 S\n",
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{
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]
}