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{
"id": "mp-1233236",
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"structure_string": "Ba1 Ca1 V2 Ni3 H2 O10\n1.0\n0.000000 -5.985562 0.000000\n4.828740 -2.992781 -2.716015\n4.554380 -2.992781 6.027070\nBa Ca V Ni H O\n1 1 2 3 2 10\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ca\n0.583703 0.174104 0.658490 V\n0.416297 0.825896 0.341510 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.257172 0.723364 0.762291 H\n0.742828 0.276636 0.237709 H\n0.245455 0.239899 0.794265 O\n0.720381 0.239899 0.794265 O\n0.754545 0.760101 0.205735 O\n0.279619 0.760101 0.205735 O\n0.719793 0.863662 0.696752 O\n0.280207 0.136338 0.303248 O\n0.361149 0.715474 0.562228 O\n0.638851 0.284526 0.437772 O\n0.198184 0.705789 0.897842 O\n0.801816 0.294211 0.102158 O\n",
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{
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"structure_string": "Ba12 In4 As12\n1.0\n4.679799 0.000000 0.000000\n0.000000 14.205310 0.000000\n0.000000 0.000000 14.705891\nBa In As\n12 4 12\ndirect\n0.250000 0.422610 0.107523 Ba\n0.250000 0.135557 0.003150 Ba\n0.250000 0.222338 0.297656 Ba\n0.750000 0.277662 0.797656 Ba\n0.750000 0.364443 0.503150 Ba\n0.250000 0.922610 0.392477 Ba\n0.750000 0.777662 0.702344 Ba\n0.750000 0.864443 0.996850 Ba\n0.250000 0.722338 0.202344 Ba\n0.750000 0.077390 0.607523 Ba\n0.750000 0.577390 0.892477 Ba\n0.250000 0.635557 0.496850 Ba\n0.750000 0.555225 0.296991 In\n0.750000 0.055225 0.203009 In\n0.250000 0.444775 0.703009 In\n0.250000 0.944775 0.796991 In\n0.750000 0.234185 0.127342 As\n0.750000 0.734185 0.372658 As\n0.750000 0.588503 0.115100 As\n0.250000 0.265815 0.627342 As\n0.250000 0.765815 0.872658 As\n0.750000 0.088503 0.384900 As\n0.250000 0.911497 0.615100 As\n0.250000 0.411497 0.884900 As\n0.750000 0.042312 0.850708 As\n0.250000 0.457688 0.350708 As\n0.250000 0.957688 0.149292 As\n0.750000 0.542312 0.649292 As\n",
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"elements": [
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"formula_full": "Ba12 In4 As12",
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"updated_at": "2021-11-28T01:36:01.265000Z",
"spacegroup": 62
},
{
"id": "mp-1189104",
"created_at": "2022-09-04T14:43:16.583956Z",
"structure_string": "Eu6 Ga4 P8\n1.0\n5.057972 6.466967 0.000000\n-5.057972 6.466967 0.000000\n0.000000 0.085390 6.565276\nEu Ga P\n6 4 8\ndirect\n0.748855 0.494785 0.035152 Eu\n0.505215 0.251145 0.464848 Eu\n0.251145 0.505215 0.964848 Eu\n0.494785 0.748855 0.535152 Eu\n0.100408 0.899592 0.250000 Eu\n0.899592 0.100408 0.750000 Eu\n0.081694 0.325197 0.415492 Ga\n0.674803 0.918306 0.084508 Ga\n0.918306 0.674803 0.584508 Ga\n0.325197 0.081694 0.915492 Ga\n0.211526 0.559317 0.474904 P\n0.440683 0.788474 0.025096 P\n0.788474 0.440683 0.525096 P\n0.559317 0.211526 0.974904 P\n0.068985 0.241942 0.067390 P\n0.758058 0.931015 0.432610 P\n0.931015 0.758058 0.932610 P\n0.241942 0.068985 0.567390 P\n",
"nsites": 18,
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"elements": [
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"density": 5.5614582088705475,
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"formula_full": "Eu6 Ga4 P8",
"formula_reduced": "Eu3(GaP2)2",
"formula_anonymous": "A2B3C4",
"energy": -133.13722097,
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"spacegroup": 15
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{
"id": "mp-571512",
"created_at": "2022-09-04T14:43:16.585550Z",
"structure_string": "Te2 Pt2\n1.0\n2.131440 -3.691762 0.000000\n2.131440 3.691762 0.000000\n0.000000 0.000000 5.661771\nTe Pt\n2 2\ndirect\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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"volume": 89.10233849370637,
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"formula_full": "Te2 Pt2",
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"formula_anonymous": "AB",
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"spacegroup": 194
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{
"id": "mp-1206560",
"created_at": "2022-09-04T14:43:16.593525Z",
"structure_string": "Rb2 Fe2 Cl6\n1.0\n3.489828 -6.044559 0.000000\n3.489828 6.044559 0.000000\n0.000000 0.000000 5.872783\nRb Fe Cl\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.148998 0.297996 0.250000 Cl\n0.851002 0.702004 0.750000 Cl\n0.702004 0.851002 0.250000 Cl\n0.297996 0.148998 0.750000 Cl\n0.148998 0.851002 0.250000 Cl\n0.851002 0.148998 0.750000 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-Fe-Rb",
"density": 3.319808711307963,
"density_atomic": 0.0403605807416906,
"volume": 247.76650425325687,
"volume_molar": 14.920847642262515,
"formula_full": "Rb2 Fe2 Cl6",
"formula_reduced": "RbFeCl3",
"formula_anonymous": "ABC3",
"energy": -45.15008522,
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"spacegroup": 194
},
{
"id": "mp-1190063",
"created_at": "2022-09-04T14:43:16.580455Z",
"structure_string": "Tb10 Ge6 B2\n1.0\n4.340158 -7.517374 0.000000\n4.340158 7.517374 0.000000\n0.000000 0.000000 6.411023\nTb Ge B\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.762253 0.762253 0.750000 Tb\n0.237747 0.000000 0.750000 Tb\n0.000000 0.237747 0.750000 Tb\n0.237747 0.237747 0.250000 Tb\n0.762253 0.000000 0.250000 Tb\n0.000000 0.762253 0.250000 Tb\n0.398032 0.398032 0.750000 Ge\n0.601968 0.000000 0.750000 Ge\n0.000000 0.601968 0.750000 Ge\n0.601968 0.601968 0.250000 Ge\n0.398032 0.000000 0.250000 Ge\n0.000000 0.398032 0.250000 Ge\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 B\n",
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"density": 8.124142788695837,
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"volume": 418.33964940827127,
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"formula_full": "Tb10 Ge6 B2",
"formula_reduced": "Tb5Ge3B",
"formula_anonymous": "AB3C5",
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{
"id": "mp-818996",
"created_at": "2022-09-04T14:43:16.593927Z",
"structure_string": "K2 Cr2 Cd1 H4 O10\n1.0\n6.044537 0.000000 0.000000\n-2.212431 6.121749 0.000000\n-0.873253 -3.109040 7.039169\nK Cr Cd H O\n2 2 1 4 10\ndirect\n0.863326 0.216935 0.244171 K\n0.136674 0.783065 0.755829 K\n0.195904 0.868837 0.240203 Cr\n0.804096 0.131163 0.759797 Cr\n0.000000 0.000000 0.000000 Cd\n0.320630 0.325940 0.400519 H\n0.679370 0.674060 0.599481 H\n0.307991 0.222700 0.313742 H\n0.692009 0.777300 0.686258 H\n0.489270 0.397210 0.287540 O\n0.907604 0.455627 0.367973 O\n0.092396 0.544373 0.632027 O\n0.006950 0.881264 0.379468 O\n0.993050 0.118736 0.620532 O\n0.238350 0.091560 0.085899 O\n0.761650 0.908440 0.914101 O\n0.647894 0.079834 0.118679 O\n0.352106 0.920166 0.881321 O\n0.510730 0.602790 0.712460 O\n",
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],
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"formula_full": "K2 Cr2 Cd1 H4 O10",
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{
"id": "mp-19139",
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"structure_string": "Mg4 Mo6 O16\n1.0\n3.139779 -5.438256 0.000000\n3.139779 5.438256 0.000000\n0.000000 0.000000 9.491398\nMg Mo O\n4 6 16\ndirect\n0.666667 0.333333 0.585503 Mg\n0.333333 0.666667 0.085503 Mg\n0.666667 0.333333 0.973935 Mg\n0.333333 0.666667 0.473935 Mg\n0.328408 0.164204 0.257467 Mo\n0.835796 0.671592 0.257467 Mo\n0.835796 0.164204 0.257467 Mo\n0.671592 0.835796 0.757467 Mo\n0.164204 0.328408 0.757467 Mo\n0.164204 0.835796 0.757467 Mo\n0.000000 0.000000 0.143154 O\n0.000000 0.000000 0.643154 O\n0.666667 0.333333 0.376651 O\n0.333333 0.666667 0.876651 O\n0.961983 0.480991 0.130909 O\n0.519009 0.038017 0.130909 O\n0.519009 0.480991 0.130909 O\n0.038017 0.519009 0.630909 O\n0.480991 0.961983 0.630909 O\n0.480991 0.519009 0.630909 O\n0.339722 0.169861 0.853161 O\n0.830139 0.660278 0.853161 O\n0.830139 0.169861 0.853161 O\n0.660278 0.830139 0.353161 O\n0.169861 0.339722 0.353161 O\n0.169861 0.830139 0.353161 O\n",
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{
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]
}