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{
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{
"id": "mp-29947",
"created_at": "2022-09-04T14:46:59.318960Z",
"structure_string": "K6 P2 Se32\n1.0\n0.000000 8.407333 8.407333\n8.407333 0.000000 8.407333\n8.407333 8.407333 0.000000\nK P Se\n6 2 32\ndirect\n0.250000 0.250000 0.250000 K\n0.625000 0.625000 0.125000 K\n0.125000 0.625000 0.625000 K\n0.625000 0.125000 0.625000 K\n0.625000 0.625000 0.625000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.572429 0.159626 0.317398 Se\n0.317399 0.159626 0.950547 Se\n0.159626 0.572429 0.950547 Se\n0.159626 0.317399 0.572429 Se\n0.950547 0.317398 0.159626 Se\n0.317399 0.572429 0.159626 Se\n0.950547 0.159626 0.572429 Se\n0.159626 0.950547 0.317399 Se\n0.677571 0.932601 0.299453 Se\n0.299453 0.677571 0.932601 Se\n0.932601 0.299453 0.677571 Se\n0.677571 0.090374 0.932602 Se\n0.572429 0.950547 0.159626 Se\n0.932601 0.090374 0.299453 Se\n0.090374 0.677571 0.299453 Se\n0.090374 0.932601 0.677571 Se\n0.299453 0.932601 0.090374 Se\n0.932601 0.677571 0.090374 Se\n0.299453 0.090374 0.677571 Se\n0.090374 0.299453 0.932601 Se\n0.423185 0.423185 0.730446 Se\n0.730446 0.423185 0.423185 Se\n0.423185 0.730446 0.423185 Se\n0.423185 0.423185 0.423185 Se\n0.826815 0.826815 0.519554 Se\n0.519554 0.826815 0.826815 Se\n0.826815 0.519554 0.826815 Se\n0.826815 0.826815 0.826815 Se\n0.317398 0.950547 0.572429 Se\n0.950547 0.572429 0.317398 Se\n0.572429 0.317399 0.950547 Se\n0.677571 0.299453 0.090374 Se\n",
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"formula_full": "K6 P2 Se32",
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"updated_at": "2021-11-28T01:37:47.873000Z",
"spacegroup": 203
},
{
"id": "mp-769152",
"created_at": "2022-09-04T14:46:59.322591Z",
"structure_string": "Sc2 Cl6 O24\n1.0\n8.252536 -4.024247 0.000000\n8.252536 4.024247 0.000000\n6.290162 0.000000 6.688256\nSc Cl O\n2 6 24\ndirect\n0.942702 0.942702 0.942702 Sc\n0.442702 0.442702 0.442702 Sc\n0.035543 0.308267 0.655640 Cl\n0.155640 0.808267 0.535543 Cl\n0.535543 0.155640 0.808267 Cl\n0.308267 0.655640 0.035543 Cl\n0.655640 0.035543 0.308267 Cl\n0.808267 0.535543 0.155640 Cl\n0.240505 0.875774 0.922431 O\n0.113763 0.796665 0.724344 O\n0.423053 0.051367 0.003044 O\n0.083872 0.151934 0.608586 O\n0.108586 0.651934 0.583872 O\n0.503044 0.551367 0.923053 O\n0.224344 0.296665 0.613763 O\n0.051367 0.003044 0.423053 O\n0.422431 0.375774 0.740505 O\n0.724344 0.113763 0.796665 O\n0.583872 0.108586 0.651934 O\n0.375774 0.740505 0.422431 O\n0.551367 0.923053 0.503044 O\n0.922431 0.240505 0.875774 O\n0.151934 0.608586 0.083872 O\n0.296665 0.613763 0.224344 O\n0.613763 0.224344 0.296665 O\n0.923053 0.503044 0.551367 O\n0.740505 0.422431 0.375774 O\n0.608586 0.083872 0.151934 O\n0.651934 0.583872 0.108586 O\n0.875774 0.922431 0.240505 O\n0.796665 0.724344 0.113763 O\n0.003044 0.423053 0.051367 O\n",
"nsites": 32,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-O-Sc",
"density": 2.566538081605384,
"density_atomic": 0.07203358646912901,
"volume": 444.2372172280224,
"volume_molar": 8.360184540555775,
"formula_full": "Sc2 Cl6 O24",
"formula_reduced": "Sc(ClO4)3",
"formula_anonymous": "AB3C12",
"energy": -171.08929866,
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"updated_at": "2021-11-28T01:37:51.050000Z",
"spacegroup": 161
},
{
"id": "mp-752501",
"created_at": "2022-09-04T14:46:59.323819Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.774587 0.000000 0.000000\n0.000000 7.098488 0.000000\n0.000000 0.000000 9.058771\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.915573 0.750000 0.677622 Si\n0.584427 0.750000 0.177622 Si\n0.415573 0.250000 0.822378 Si\n0.084427 0.250000 0.322378 Si\n0.867191 0.250000 0.655965 Bi\n0.632809 0.250000 0.155965 Bi\n0.367191 0.750000 0.844035 Bi\n0.132809 0.750000 0.344035 Bi\n0.011874 0.250000 0.144059 O\n0.677838 0.250000 0.904856 O\n0.734524 0.935960 0.133614 O\n0.734524 0.564040 0.133614 O\n0.765476 0.935960 0.633614 O\n0.765476 0.564040 0.633614 O\n0.822162 0.250000 0.404856 O\n0.488126 0.250000 0.644059 O\n0.511874 0.750000 0.355941 O\n0.177838 0.750000 0.595144 O\n0.265476 0.435960 0.866386 O\n0.265476 0.064040 0.866386 O\n0.234524 0.064040 0.366386 O\n0.234524 0.435960 0.366386 O\n0.988126 0.750000 0.855941 O\n0.322162 0.750000 0.095144 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Bi-Li-O-Si",
"density": 5.5094733673513465,
"density_atomic": 0.07540531680604934,
"volume": 371.3266011734828,
"volume_molar": 7.986360929282481,
"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy": -194.19505949,
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"updated_at": "2021-11-28T01:37:44.740000Z",
"spacegroup": 62
},
{
"id": "mp-766515",
"created_at": "2022-09-04T14:46:59.324660Z",
"structure_string": "Zn2 H12 Se4 O16\n1.0\n6.993968 0.000000 0.000000\n0.000000 7.236392 0.000000\n0.000000 4.124314 7.484375\nZn H Se O\n2 12 4 16\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.338237 0.205270 0.916713 H\n0.522394 0.500506 0.737289 H\n0.022394 0.499494 0.762711 H\n0.787777 0.888513 0.376208 H\n0.838237 0.794730 0.583287 H\n0.287777 0.111487 0.123792 H\n0.712223 0.888513 0.876208 H\n0.161763 0.205270 0.416713 H\n0.212223 0.111487 0.623792 H\n0.977606 0.500506 0.237289 H\n0.477606 0.499494 0.262711 H\n0.661763 0.794730 0.083287 H\n0.270966 0.675385 0.375345 Se\n0.229034 0.675385 0.875345 Se\n0.770966 0.324615 0.124655 Se\n0.729034 0.324615 0.624655 Se\n0.923138 0.280771 0.759585 O\n0.233831 0.191749 0.999863 O\n0.539277 0.351142 0.761085 O\n0.039277 0.648858 0.738915 O\n0.733831 0.808251 0.500137 O\n0.333476 0.922001 0.333915 O\n0.423138 0.719229 0.740415 O\n0.833476 0.077999 0.166085 O\n0.166524 0.922001 0.833915 O\n0.576862 0.280771 0.259585 O\n0.666524 0.077999 0.666085 O\n0.266169 0.191749 0.499863 O\n0.960723 0.351142 0.261085 O\n0.460723 0.648858 0.238915 O\n0.766169 0.808251 0.000137 O\n0.076862 0.719229 0.240415 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"H",
"Se",
"O"
],
"chemical_system": "H-O-Se-Zn",
"density": 3.133272421602208,
"density_atomic": 0.08975892691214839,
"volume": 378.79240728086603,
"volume_molar": 6.7092388101900715,
"formula_full": "Zn2 H12 Se4 O16",
"formula_reduced": "ZnH6(SeO4)2",
"formula_anonymous": "AB2C6D8",
"energy": -181.09915253,
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"spacegroup": 14
},
{
"id": "mp-732286",
"created_at": "2022-09-04T14:46:59.328609Z",
"structure_string": "Sr4 Cl8 O4\n1.0\n4.775335 0.000000 0.000000\n0.000000 8.025166 0.000000\n0.000000 0.000000 10.566936\nSr Cl O\n4 8 4\ndirect\n0.250000 0.390098 0.686028 Sr\n0.250000 0.109902 0.186028 Sr\n0.750000 0.609902 0.313972 Sr\n0.750000 0.890098 0.813972 Sr\n0.750000 0.621029 0.606669 Cl\n0.750000 0.878971 0.106669 Cl\n0.250000 0.378971 0.393331 Cl\n0.250000 0.121029 0.893331 Cl\n0.750000 0.163226 0.617070 Cl\n0.750000 0.336774 0.117070 Cl\n0.250000 0.836774 0.382930 Cl\n0.250000 0.663226 0.882930 Cl\n0.750000 0.391821 0.766922 O\n0.750000 0.108179 0.266922 O\n0.250000 0.608179 0.233078 O\n0.250000 0.891821 0.733078 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Cl-O-Sr",
"density": 2.862600781945947,
"density_atomic": 0.03951054655545149,
"volume": 404.95516754101675,
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"formula_full": "Sr4 Cl8 O4",
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"spacegroup": 62
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{
"id": "mp-601286",
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"structure_string": "Tb4 Cu4 Pb4 Se12\n1.0\n4.069658 0.000000 0.000000\n0.000000 10.679103 0.000000\n0.000000 0.000000 13.640112\nTb Cu Pb Se\n4 4 4 12\ndirect\n0.250000 0.486297 0.741720 Tb\n0.750000 0.013703 0.241720 Tb\n0.250000 0.986297 0.758280 Tb\n0.750000 0.513703 0.258280 Tb\n0.750000 0.741774 0.780609 Cu\n0.250000 0.758226 0.280609 Cu\n0.750000 0.241774 0.719391 Cu\n0.250000 0.258226 0.219391 Cu\n0.250000 0.724888 0.995919 Pb\n0.750000 0.275112 0.004081 Pb\n0.750000 0.775112 0.495919 Pb\n0.250000 0.224888 0.504081 Pb\n0.250000 0.448434 0.114426 Se\n0.750000 0.416689 0.604266 Se\n0.250000 0.083311 0.104266 Se\n0.750000 0.551566 0.885574 Se\n0.250000 0.948434 0.385574 Se\n0.250000 0.583311 0.395734 Se\n0.750000 0.760204 0.171632 Se\n0.750000 0.051566 0.614426 Se\n0.750000 0.916689 0.895734 Se\n0.750000 0.260204 0.328368 Se\n0.250000 0.239796 0.828368 Se\n0.250000 0.739796 0.671632 Se\n",
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"formula_full": "Tb4 Cu4 Pb4 Se12",
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{
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"structure_string": "Cr1 B2\n1.0\n1.479644 -2.562819 0.000000\n1.479644 2.562819 0.000000\n0.000000 0.000000 3.031871\nCr B\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.500000 B\n",
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{
"id": "mp-1522202",
"created_at": "2022-09-04T14:46:59.341408Z",
"structure_string": "Ba1 Ca1 Y1 Nb1 O6\n1.0\n0.000000 -4.236542 -4.236542\n4.236542 -0.000000 -4.236542\n4.236542 -4.236542 -0.000000\nBa Ca Y Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Nb\n0.762631 0.237369 0.237369 O\n0.237369 0.762631 0.762631 O\n0.762631 0.237369 0.762631 O\n0.237369 0.762631 0.237369 O\n0.762631 0.762631 0.237369 O\n0.237369 0.237369 0.762631 O\n",
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"formula_full": "Ba1 Ca1 Y1 Nb1 O6",
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{
"id": "mp-1234253",
"created_at": "2022-09-04T14:46:59.342194Z",
"structure_string": "Sm3 Mg1 Bi1 Ru4 O14\n1.0\n-5.286722 0.000077 -5.286575\n5.286718 -5.286872 0.000081\n-5.260297 -5.260447 -0.026350\nSm Mg Bi Ru O\n3 1 1 4 14\ndirect\n0.249724 0.376911 0.373297 Sm\n0.249718 0.872805 0.373303 Sm\n0.753851 0.376925 0.373273 Sm\n0.999004 0.999494 0.001518 Mg\n0.752864 0.376437 0.870677 Bi\n0.730002 0.865010 0.404932 Ru\n0.268395 0.866256 0.865412 Ru\n0.268379 0.402127 0.865413 Ru\n0.732548 0.866286 0.865422 Ru\n0.494415 0.247203 0.258323 O\n0.002974 0.501486 0.495490 O\n0.903818 0.951929 0.547898 O\n0.500159 0.548288 0.547912 O\n0.500182 0.951905 0.547897 O\n0.100142 0.550068 0.950607 O\n0.499367 0.949295 0.950619 O\n0.499358 0.550082 0.950612 O\n0.574494 0.787237 0.213307 O\n0.999446 0.212217 0.213257 O\n0.999437 0.787198 0.213270 O\n0.419867 0.209927 0.789185 O\n0.000930 0.790953 0.789186 O\n0.000925 0.209962 0.789192 O\n",
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{
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{
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{
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}