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{
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{
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{
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{
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"structure_string": "Rb4 Nb6 Cl14 O10\n1.0\n4.518366 8.641467 0.000000\n-4.518366 8.641467 0.000000\n0.000000 4.087149 10.560734\nRb Nb Cl O\n4 6 14 10\ndirect\n0.837672 0.757727 0.856074 Rb\n0.162328 0.242273 0.143926 Rb\n0.242273 0.162328 0.643926 Rb\n0.757727 0.837672 0.356074 Rb\n0.465267 0.534733 0.750000 Nb\n0.213886 0.791102 0.026430 Nb\n0.208898 0.786114 0.473570 Nb\n0.791102 0.213886 0.526430 Nb\n0.534733 0.465267 0.250000 Nb\n0.786114 0.208898 0.973570 Nb\n0.938253 0.360130 0.875041 Cl\n0.061747 0.639870 0.124959 Cl\n0.578161 0.719194 0.669124 Cl\n0.092998 0.907002 0.250000 Cl\n0.362560 0.943371 0.957821 Cl\n0.056629 0.637440 0.542179 Cl\n0.943371 0.362560 0.457821 Cl\n0.719194 0.578161 0.169124 Cl\n0.421839 0.280806 0.330876 Cl\n0.360130 0.938253 0.375041 Cl\n0.907002 0.092998 0.750000 Cl\n0.639870 0.061747 0.624959 Cl\n0.280806 0.421839 0.830876 Cl\n0.637440 0.056629 0.042179 Cl\n0.713456 0.289084 0.379128 O\n0.600898 0.396132 0.874359 O\n0.399102 0.603868 0.125641 O\n0.710916 0.286544 0.120872 O\n0.289084 0.713456 0.879129 O\n0.000000 0.000000 0.000000 O\n0.286544 0.710916 0.620872 O\n0.396132 0.600898 0.374359 O\n0.603868 0.399102 0.625641 O\n0.000000 0.000000 0.500000 O\n",
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],
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"formula_full": "Rb4 Nb6 Cl14 O10",
"formula_reduced": "Rb2Nb3Cl7O5",
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"updated_at": "2021-11-28T01:37:02.012000Z",
"spacegroup": 15
},
{
"id": "mp-557022",
"created_at": "2022-09-04T14:45:39.265798Z",
"structure_string": "Sb32 Cl8 O44\n1.0\n10.699742 0.000000 0.000000\n3.409612 11.037623 0.000000\n3.346532 1.976985 13.705627\nSb Cl O\n32 8 44\ndirect\n0.362389 0.888457 0.729297 Sb\n0.296610 0.627178 0.391436 Sb\n0.993171 0.379337 0.812840 Sb\n0.309474 0.860540 0.134494 Sb\n0.839765 0.850331 0.683307 Sb\n0.309487 0.126975 0.859949 Sb\n0.275878 0.376907 0.638680 Sb\n0.369346 0.650287 0.974325 Sb\n0.018379 0.613617 0.558315 Sb\n0.690526 0.139460 0.865506 Sb\n0.175290 0.911593 0.558524 Sb\n0.841794 0.579000 0.968467 Sb\n0.158206 0.421000 0.031533 Sb\n0.011514 0.100708 0.068112 Sb\n0.968577 0.148992 0.689303 Sb\n0.660394 0.857038 0.505431 Sb\n0.665126 0.597606 0.753845 Sb\n0.006829 0.620663 0.187160 Sb\n0.988486 0.899292 0.931888 Sb\n0.339606 0.142962 0.494569 Sb\n0.690513 0.873025 0.140051 Sb\n0.703390 0.372822 0.608564 Sb\n0.630654 0.349713 0.025675 Sb\n0.981621 0.386383 0.441685 Sb\n0.187902 0.666239 0.797952 Sb\n0.724122 0.623093 0.361320 Sb\n0.031423 0.851008 0.310697 Sb\n0.334874 0.402394 0.246155 Sb\n0.824710 0.088407 0.441476 Sb\n0.812098 0.333761 0.202048 Sb\n0.637611 0.111543 0.270703 Sb\n0.160235 0.149669 0.316693 Sb\n0.530081 0.816179 0.912994 Cl\n0.492013 0.894364 0.351031 Cl\n0.507987 0.105636 0.648969 Cl\n0.499363 0.638433 0.167969 Cl\n0.491149 0.369522 0.403062 Cl\n0.500637 0.361567 0.832031 Cl\n0.469919 0.183821 0.087006 Cl\n0.508851 0.630478 0.596938 Cl\n0.215166 0.270770 0.572155 O\n0.990418 0.239603 0.140802 O\n0.787920 0.173002 0.299005 O\n0.238489 0.012724 0.810259 O\n0.761511 0.987276 0.189741 O\n0.222524 0.535595 0.322446 O\n0.184783 0.093635 0.456882 O\n0.982001 0.264012 0.357788 O\n0.216893 0.572936 0.963450 O\n0.826857 0.862732 0.017927 O\n0.777476 0.464405 0.677554 O\n0.795614 0.718210 0.210518 O\n0.902144 0.272248 0.568227 O\n0.009582 0.760397 0.859198 O\n0.973969 0.528528 0.088920 O\n0.783107 0.427064 0.036550 O\n0.009133 0.996487 0.378503 O\n0.784834 0.729230 0.427845 O\n0.921752 0.531685 0.311632 O\n0.256956 0.271798 0.335003 O\n0.767101 0.202607 0.726918 O\n0.743044 0.728202 0.664997 O\n0.695004 0.257345 0.149705 O\n0.109994 0.971017 0.161218 O\n0.243309 0.767331 0.060520 O\n0.232899 0.797393 0.273082 O\n0.097856 0.727752 0.431773 O\n0.204386 0.281790 0.789482 O\n0.781476 0.460695 0.467830 O\n0.990867 0.003513 0.621497 O\n0.212080 0.826998 0.700995 O\n0.304996 0.742655 0.850295 O\n0.078248 0.468315 0.688368 O\n0.181117 0.455117 0.168072 O\n0.756691 0.232669 0.939480 O\n0.815217 0.906365 0.543118 O\n0.818883 0.544883 0.831928 O\n0.708601 0.999825 0.400047 O\n0.291399 0.000175 0.599953 O\n0.017999 0.735988 0.642212 O\n0.026031 0.471472 0.911080 O\n0.173143 0.137268 0.982073 O\n0.218524 0.539305 0.532170 O\n0.890006 0.028983 0.838782 O\n",
"nsites": 84,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-O-Sb",
"density": 5.010368348661976,
"density_atomic": 0.05189571689545997,
"volume": 1618.6306891031431,
"volume_molar": 11.604311724089197,
"formula_full": "Sb32 Cl8 O44",
"formula_reduced": "Sb8Cl2O11",
"formula_anonymous": "A2B8C11",
"energy": -509.2703108,
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"updated_at": "2021-11-28T01:37:18.818000Z",
"spacegroup": 2
},
{
"id": "mp-1066771",
"created_at": "2022-09-04T14:45:33.475946Z",
"structure_string": "Zr2 Si2\n1.0\n-2.593619 2.593619 2.806226\n2.593619 -2.593619 2.806226\n2.593619 2.593619 -2.806226\nZr Si\n2 2\ndirect\n0.750000 0.250000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.250000 0.750000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
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],
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"formula_full": "Zr2 Si2",
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},
{
"id": "mp-728664",
"created_at": "2022-09-04T14:45:34.639879Z",
"structure_string": "Na8 Se8 O24\n1.0\n3.242561 11.352373 0.000000\n-3.242561 11.352373 0.000000\n0.000000 0.158197 10.877236\nNa Se O\n8 8 24\ndirect\n0.216929 0.232319 0.352346 Na\n0.767681 0.783072 0.147654 Na\n0.783072 0.767681 0.647654 Na\n0.232319 0.216929 0.852346 Na\n0.358745 0.907449 0.128914 Na\n0.092551 0.641255 0.371086 Na\n0.641255 0.092551 0.871086 Na\n0.907449 0.358745 0.628914 Na\n0.608313 0.732318 0.417433 Se\n0.267682 0.391687 0.082567 Se\n0.391687 0.267682 0.582567 Se\n0.732318 0.608313 0.917433 Se\n0.161090 0.964366 0.389249 Se\n0.035634 0.838910 0.110751 Se\n0.838910 0.035634 0.610751 Se\n0.964366 0.161090 0.889249 Se\n0.492297 0.887514 0.539020 O\n0.112486 0.507703 0.960980 O\n0.507703 0.112486 0.460980 O\n0.887514 0.492297 0.039020 O\n0.869500 0.496804 0.443879 O\n0.503196 0.130500 0.056121 O\n0.130500 0.503196 0.556121 O\n0.496804 0.869500 0.943879 O\n0.558002 0.847814 0.286947 O\n0.152186 0.441998 0.213053 O\n0.441998 0.152186 0.713053 O\n0.847814 0.558002 0.786947 O\n0.058174 0.081959 0.525413 O\n0.918041 0.941826 0.974587 O\n0.941826 0.918041 0.474587 O\n0.081959 0.058174 0.025413 O\n0.127235 0.105227 0.296854 O\n0.894773 0.872765 0.203146 O\n0.872765 0.894773 0.703146 O\n0.105227 0.127235 0.796854 O\n0.501781 0.687637 0.398230 O\n0.312363 0.498219 0.101770 O\n0.498219 0.312363 0.601770 O\n0.687637 0.501781 0.898230 O\n",
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"formula_full": "Na8 Se8 O24",
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}
]
}