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{
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{
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{
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"created_at": "2022-09-04T14:36:13.854340Z",
"updated_at": "2022-09-04T14:36:13.854355Z",
"structure_string": "Ca2 Al2 B6 O14\n1.0\n3.997597 -5.896336 0.000000\n3.997597 5.896336 -0.000000\n0.000000 -0.000000 4.400076\nCa Al B O\n2 2 6 14\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.750001 0.750001 0.500001 B\n0.250000 0.250000 0.500001 B\n0.862908 0.137092 0.541852 B\n0.637093 0.362908 0.541852 B\n0.362908 0.637093 0.458149 B\n0.137092 0.862908 0.458149 B\n0.280358 0.426408 0.300527 O\n0.219643 0.073592 0.300527 O\n0.926408 0.780358 0.300527 O\n0.573593 0.719643 0.300527 O\n0.719643 0.573593 0.699474 O\n0.780358 0.926408 0.699474 O\n0.250000 0.750001 0.329316 O\n0.368317 0.631684 0.775885 O\n0.631684 0.368317 0.224116 O\n0.868317 0.131684 0.224116 O\n0.426408 0.280358 0.699474 O\n0.750001 0.250000 0.670685 O\n0.131684 0.868317 0.775885 O\n0.073592 0.219643 0.699474 O\n",
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{
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"structure_string": "Sr2 Y2 Ga6 O14\n1.0\n7.973141 0.010787 0.000000\n-0.218658 7.970149 0.000000\n-0.000000 -0.000000 5.270879\nSr Y Ga O\n2 2 6 14\ndirect\n0.161836 0.838164 0.493082 Sr\n0.838164 0.161837 0.493082 Sr\n0.658994 0.658994 0.516600 Y\n0.341006 0.341006 0.516600 Y\n0.360075 0.639925 0.035157 Ga\n0.848636 0.848636 0.967084 Ga\n0.639924 0.360076 0.035157 Ga\n0.151364 0.151364 0.967084 Ga\n0.500000 0.000000 0.991563 Ga\n-0.000000 0.500000 0.991563 Ga\n0.836041 0.418408 0.207944 O\n0.345775 0.102005 0.778477 O\n0.102005 0.345775 0.778477 O\n0.581592 0.163959 0.207944 O\n0.897995 0.654225 0.778477 O\n0.418408 0.836042 0.207944 O\n0.500000 0.500000 0.221869 O\n0.623798 0.376202 0.689900 O\n0.839569 0.839570 0.309813 O\n0.376202 0.623798 0.689900 O\n0.654225 0.897996 0.778477 O\n0.000000 0.000000 0.826055 O\n0.160430 0.160431 0.309813 O\n0.163959 0.581592 0.207944 O\n",
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{
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"structure_string": "Y6 Al2 Co2 S14\n1.0\n9.483681 -0.000000 0.000000\n-4.741839 8.213109 0.000000\n-0.000000 -0.000000 6.152691\nY Al Co S\n6 2 2 14\ndirect\n0.783283 0.158202 0.225140 Y\n0.374919 0.216717 0.225140 Y\n0.841798 0.625081 0.225140 Y\n0.216717 0.841798 0.725140 Y\n0.625081 0.783283 0.725140 Y\n0.158202 0.374919 0.725140 Y\n0.666667 0.333333 0.652193 Al\n0.333333 0.666667 0.152193 Al\n0.000000 0.000000 0.063896 Co\n0.000000 0.000000 0.563896 Co\n0.435967 0.522364 -0.000127 S\n0.477636 0.913603 -0.000127 S\n0.086397 0.564033 -0.000127 S\n0.564033 0.477636 0.499873 S\n0.522364 0.086397 0.499873 S\n0.913603 0.435967 0.499873 S\n0.225966 0.127287 0.819124 S\n0.774034 0.872713 0.319124 S\n0.127287 0.901320 0.319124 S\n0.901320 0.774034 0.819124 S\n0.666667 0.333333 0.014609 S\n0.872713 0.098680 0.819124 S\n0.098680 0.225966 0.319124 S\n0.333333 0.666667 0.514609 S\n",
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{
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"created_at": "2022-09-04T14:37:06.094888Z",
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"structure_string": "Dy6 Cu2 Si2 Se14\n1.0\n5.148875 -8.918112 0.000000\n5.148874 8.918113 -0.000000\n-0.000000 0.000000 6.004671\nDy Cu Si Se\n6 2 2 14\ndirect\n0.356490 0.222579 0.240812 Dy\n0.133911 0.356489 0.740812 Dy\n0.222579 0.866089 0.740812 Dy\n0.866089 0.643511 0.240812 Dy\n0.643510 0.777421 0.740812 Dy\n0.777421 0.133911 0.240812 Dy\n0.000000 0.000000 0.691768 Cu\n0.000000 0.000000 0.191768 Cu\n0.333333 0.666667 0.329094 Si\n0.666667 0.333333 0.829094 Si\n0.736837 0.837808 0.209754 Se\n0.837808 0.100973 0.709754 Se\n0.422553 0.521273 0.484619 Se\n0.577447 0.478727 0.984619 Se\n0.098720 0.577447 0.484619 Se\n0.100972 0.263163 0.209754 Se\n0.901280 0.422553 0.984619 Se\n0.263163 0.162192 0.709754 Se\n0.899028 0.736837 0.709754 Se\n0.333333 0.666667 0.950864 Se\n0.521273 0.098720 0.984619 Se\n0.666667 0.333333 0.450864 Se\n0.162192 0.899027 0.209754 Se\n0.478727 0.901280 0.484619 Se\n",
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{
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"structure_string": "Nd6 Cu2 Sn2 S14\n1.0\n5.073478 -8.787522 -0.000000\n5.073478 8.787522 -0.000000\n0.000000 0.000000 6.096970\nNd Cu Sn S\n6 2 2 14\ndirect\n0.781108 0.642174 0.260367 Nd\n0.861066 0.218893 0.260367 Nd\n0.218893 0.357827 0.760367 Nd\n0.642174 0.861066 0.760367 Nd\n0.138934 0.781108 0.760367 Nd\n0.357827 0.138934 0.260367 Nd\n0.000000 0.000000 0.702103 Cu\n0.000000 0.000000 0.202103 Cu\n0.666667 0.333333 0.832564 Sn\n0.333333 0.666667 0.332564 Sn\n0.154138 0.256446 0.219858 S\n0.483985 0.570060 0.504690 S\n0.102308 0.845862 0.219858 S\n0.256446 0.102308 0.719858 S\n0.666667 0.333333 0.442587 S\n0.333333 0.666667 0.942587 S\n0.897693 0.154138 0.719858 S\n0.429941 0.913925 0.504690 S\n0.743554 0.897693 0.219858 S\n0.516016 0.429941 0.004690 S\n0.570060 0.086076 0.004690 S\n0.913925 0.483985 0.004690 S\n0.086075 0.516016 0.504690 S\n0.845862 0.743554 0.719858 S\n",
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"structure_string": "Sr2 La2 Al6 O14\n1.0\n7.925481 -0.014855 0.000000\n-0.038241 7.925403 0.000000\n-0.000000 -0.000000 5.245732\nSr La Al O\n2 2 6 14\ndirect\n0.661025 0.661025 0.491524 Sr\n0.338975 0.338975 0.491524 Sr\n0.836354 0.163646 0.507964 La\n0.163646 0.836354 0.507964 La\n0.856912 0.856912 0.037804 Al\n0.643296 0.356704 0.962447 Al\n0.143088 0.143088 0.037804 Al\n0.356704 0.643296 0.962447 Al\n0.500000 0.000000 0.000116 Al\n0.000000 0.500000 0.000116 Al\n0.350387 0.649613 0.294148 O\n0.133241 0.133241 0.704731 O\n0.649613 0.350387 0.294148 O\n0.866759 0.866760 0.704731 O\n0.917875 0.665910 0.188086 O\n0.589733 0.162392 0.807768 O\n0.837609 0.410268 0.807768 O\n0.410267 0.837609 0.807768 O\n0.162391 0.589733 0.807768 O\n0.334090 0.082125 0.188086 O\n0.500000 0.500000 0.836311 O\n0.665910 0.917875 0.188086 O\n0.082125 0.334090 0.188086 O\n0.000000 0.000000 0.182799 O\n",
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"structure_string": "Tb6 Cu2 Si2 S14\n1.0\n4.955640 -8.583420 -0.000000\n4.955640 8.583420 -0.000000\n0.000000 -0.000000 5.690947\nTb Cu Si S\n6 2 2 14\ndirect\n0.871845 0.229289 0.752273 Tb\n0.357444 0.128155 0.752273 Tb\n0.229289 0.357444 0.252273 Tb\n0.128155 0.770711 0.252273 Tb\n0.642556 0.871845 0.252273 Tb\n0.770712 0.642556 0.752273 Tb\n0.000000 0.000000 0.790182 Cu\n0.000000 0.000000 0.290182 Cu\n0.333333 0.666667 0.665533 Si\n0.666667 0.333333 0.165533 Si\n0.333333 0.666667 0.036579 S\n0.093791 0.835054 0.774980 S\n0.835054 0.741263 0.274979 S\n0.164946 0.258737 0.774980 S\n0.583341 0.105968 0.015888 S\n0.105968 0.522627 0.515888 S\n0.894032 0.477373 0.015888 S\n0.477373 0.583341 0.515888 S\n0.522627 0.416659 0.015888 S\n0.906209 0.164946 0.274979 S\n0.416659 0.894032 0.515888 S\n0.666667 0.333333 0.536579 S\n0.741263 0.906209 0.774980 S\n0.258737 0.093791 0.274979 S\n",
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{
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"structure_string": "Sm6 Mn2 Ga2 S14\n1.0\n9.815257 -0.000000 -0.000000\n-4.907628 8.500262 0.000000\n0.000000 0.000000 6.198248\nSm Mn Ga S\n6 2 2 14\ndirect\n0.777019 0.155014 0.236222 Sm\n0.377996 0.222981 0.236222 Sm\n0.844986 0.622004 0.236222 Sm\n0.222981 0.844985 0.736222 Sm\n0.622004 0.777019 0.736222 Sm\n0.155014 0.377995 0.736222 Sm\n0.000000 0.000000 0.036001 Mn\n0.000000 0.000000 0.536001 Mn\n0.666667 0.333333 0.659651 Ga\n0.333333 0.666667 0.159650 Ga\n0.432004 0.521158 0.006254 S\n0.478842 0.910846 0.006254 S\n0.089153 0.567996 0.006254 S\n0.567996 0.478842 0.506255 S\n0.521158 0.089153 0.506255 S\n0.910847 0.432004 0.506255 S\n0.242420 0.139324 0.813090 S\n0.757580 0.860676 0.313089 S\n0.139323 0.896903 0.313089 S\n0.896904 0.757580 0.813090 S\n0.666667 0.333333 0.024655 S\n0.860677 0.103096 0.813090 S\n0.103096 0.242420 0.313089 S\n0.333333 0.666667 0.524655 S\n",
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{
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"structure_string": "Sr2 Nb6 N2 O14\n1.0\n3.842663 0.000458 -0.003605\n-0.001554 8.953756 -0.008552\n-1.912404 -0.085794 10.350643\nSr Nb N O\n2 6 2 14\ndirect\n0.018610 0.748528 0.034919 Sr\n0.982475 0.254113 0.962222 Sr\n0.375851 0.940684 0.748987 Nb\n0.760479 0.752508 0.518360 Nb\n0.367678 0.545345 0.732709 Nb\n0.624877 0.437968 0.247266 Nb\n0.234077 0.230216 0.465614 Nb\n0.623499 0.062167 0.244603 Nb\n0.573012 0.253296 0.143544 N\n0.155217 0.092479 0.307992 N\n0.713689 0.263805 0.424854 O\n0.298522 0.406692 0.594510 O\n0.152591 0.413647 0.302660 O\n0.437995 0.420982 0.873202 O\n0.562097 0.584075 0.121899 O\n0.854377 0.598402 0.706120 O\n0.852656 0.912137 0.702629 O\n0.427509 0.755803 0.852368 O\n0.293512 0.750179 0.584397 O\n0.704434 0.907280 0.406356 O\n0.299245 0.088483 0.595847 O\n0.559509 0.916325 0.116749 O\n0.706428 0.591922 0.410247 O\n0.439552 0.083713 0.876291 O\n",
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],
"chemical_system": "N-Nb-O-Sr",
"density": 4.592186140948814,
"density_atomic": 0.067403905986433,
"volume": 356.0624514079451,
"volume_molar": 8.934409173872107,
"formula_full": "Sr2 Nb6 N2 O14",
"formula_reduced": "SrNb3NO7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 3.6424585216666654,
"spacegroup": 8
},
{
"id": "jvasp-95712",
"created_at": "2022-09-04T14:36:08.268543Z",
"updated_at": "2022-09-04T14:36:08.268567Z",
"structure_string": "Nd6 Cu2 Ge2 Se14\n1.0\n10.612464 -0.000001 -0.000000\n-5.306231 9.190664 0.000000\n0.000000 0.000000 6.133223\nNd Cu Ge Se\n6 2 2 14\ndirect\n0.355930 0.131270 0.248709 Nd\n0.868730 0.224660 0.248709 Nd\n0.775340 0.644070 0.248709 Nd\n0.644069 0.868730 0.748709 Nd\n0.224659 0.355930 0.748709 Nd\n0.131270 0.775340 0.748709 Nd\n0.000000 0.000000 0.717532 Cu\n0.000000 0.000000 0.217532 Cu\n0.666667 0.333333 0.831490 Ge\n0.333333 0.666667 0.331490 Ge\n0.096445 0.518250 0.491245 Se\n0.903555 0.481750 0.991245 Se\n0.518250 0.421805 0.991245 Se\n0.095946 0.837852 0.229392 Se\n0.421805 0.903555 0.491245 Se\n0.258093 0.095946 0.729392 Se\n0.481750 0.578195 0.491245 Se\n0.578195 0.096445 0.991245 Se\n0.904054 0.162147 0.729392 Se\n0.162147 0.258093 0.229392 Se\n0.741907 0.904054 0.229392 Se\n0.666667 0.333333 0.447542 Se\n0.333333 0.666667 0.947542 Se\n0.837852 0.741907 0.729392 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nd",
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Ge-Nd-Se",
"density": 6.226982327290489,
"density_atomic": 0.04011985831139073,
"volume": 598.2074964902351,
"volume_molar": 15.010373948130841,
"formula_full": "Nd6 Cu2 Ge2 Se14",
"formula_reduced": "Nd3CuGeSe7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.4141670388888887,
"spacegroup": 173
}
]
}