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{
"id": "jvasp-54566",
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"structure_string": "Na4 Sr8 Al4 P12\n1.0\n7.882514 -0.067511 1.909175\n2.714393 7.400719 1.909175\n0.040711 0.028173 11.534046\nNa Sr Al P\n4 8 4 12\ndirect\n0.695802 0.304198 0.000000 Na\n0.353024 0.353025 0.235480 Na\n0.646975 0.646975 0.764522 Na\n0.304197 0.695802 0.000000 Na\n0.192967 0.748208 0.685844 Sr\n0.807032 0.251792 0.314157 Sr\n0.748208 0.192967 0.685844 Sr\n-0.000000 0.500000 0.500000 Sr\n0.251791 0.807032 0.314157 Sr\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.302975 0.302975 0.731379 Al\n0.909800 0.909802 0.117465 Al\n0.090199 0.090198 0.882537 Al\n0.697024 0.697025 0.268622 Al\n0.611314 0.021807 0.228450 P\n0.589457 0.589458 0.137541 P\n0.388685 0.978193 0.771551 P\n0.088691 0.088691 0.486536 P\n0.587495 0.587496 0.489728 P\n0.909302 0.909302 0.904615 P\n0.090697 0.090698 0.095386 P\n0.410542 0.410542 0.862461 P\n0.021806 0.611315 0.228450 P\n0.911308 0.911309 0.513465 P\n0.978193 0.388685 0.771551 P\n0.412504 0.412504 0.510273 P\n",
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{
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"formula_full": "Na1 Sr4 B3 N6",
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{
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"structure_string": "Na4 Sr4 B4 O12\n1.0\n0.000000 5.349423 0.025808\n9.292278 0.000000 0.000000\n0.000000 -1.110934 -5.951061\nNa Sr B O\n4 4 4 12\ndirect\n0.742585 0.758507 0.963884 Na\n0.257415 0.258507 0.536116 Na\n0.257415 0.241493 0.036116 Na\n0.742585 0.741494 0.463884 Na\n0.245881 0.585737 0.216406 Sr\n0.754118 0.085737 0.283594 Sr\n0.754119 0.414263 0.783594 Sr\n0.245882 0.914263 0.716406 Sr\n0.247169 0.580723 0.737991 B\n0.247168 0.919278 0.237991 B\n0.752832 0.080723 0.762009 B\n0.752831 0.419278 0.262009 B\n0.960595 0.157811 0.718322 O\n0.272874 0.060622 0.312223 O\n0.960595 0.342189 0.218322 O\n0.727127 0.939379 0.687776 O\n0.428426 0.855063 0.134055 O\n0.571573 0.355062 0.365945 O\n0.428427 0.644938 0.634055 O\n0.571574 0.144938 0.865944 O\n0.272874 0.439379 0.812223 O\n0.039405 0.657811 0.781677 O\n0.039405 0.842189 0.281677 O\n0.727126 0.560622 0.187777 O\n",
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{
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"structure_string": "Na6 Sr2 B10 O20\n1.0\n6.888213 -0.004204 2.430911\n3.407674 6.655151 1.206709\n0.042941 0.058616 9.731463\nNa Sr B O\n6 2 10 20\ndirect\n0.277466 0.017242 0.114304 Na\n0.722532 0.982760 0.885696 Na\n0.849686 0.505133 0.163661 Na\n0.150312 0.494869 0.836339 Na\n0.206024 0.281175 0.446516 Na\n0.793974 0.718826 0.553484 Na\n0.210452 0.948447 0.773753 Sr\n0.789546 0.051554 0.226247 Sr\n0.306578 0.624921 0.285137 B\n0.841375 0.249305 0.454686 B\n0.158624 0.750696 0.545314 B\n0.859006 0.324801 0.921365 B\n0.140993 0.675200 0.078635 B\n0.506721 0.228501 0.622907 B\n0.493278 0.771500 0.377093 B\n0.608923 0.668812 0.864076 B\n0.391075 0.331189 0.135923 B\n0.693421 0.375080 0.714863 B\n0.825579 0.250429 0.814962 O\n0.174420 0.749572 0.185038 O\n0.159289 0.650420 0.436671 O\n0.982521 0.220163 0.320697 O\n0.017478 0.779838 0.679303 O\n0.763089 0.535180 0.936234 O\n0.491091 0.862512 0.894080 O\n0.508908 0.137489 0.105920 O\n0.681366 0.178331 0.490060 O\n0.318632 0.821670 0.509940 O\n0.526847 0.312002 0.730932 O\n0.586086 0.590280 0.753194 O\n0.413912 0.409721 0.246806 O\n0.840709 0.349581 0.563328 O\n0.667698 0.798412 0.357943 O\n0.987505 0.206320 0.002826 O\n0.012493 0.793681 0.997174 O\n0.332300 0.201589 0.642057 O\n0.236909 0.464821 0.063765 O\n0.473151 0.687999 0.269068 O\n",
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"formula_full": "Na6 Sr2 B10 O20",
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{
"id": "jvasp-26736",
"created_at": "2022-09-04T14:38:28.964422Z",
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"structure_string": "Na2 Sr6 Bi2 O12\n1.0\n7.007306 -0.008358 -0.163340\n-0.166997 7.005322 -0.163340\n-0.008171 -0.008358 7.009206\nNa Sr Bi O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.749999 0.750000 Na\n0.750000 0.398919 0.101080 Sr\n0.898920 0.250000 0.601081 Sr\n0.101080 0.750000 0.398920 Sr\n0.250000 0.601080 0.898920 Sr\n0.398920 0.101080 0.750000 Sr\n0.601080 0.898919 0.250000 Sr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.445515 0.793564 0.573112 O\n0.926888 0.706435 0.054485 O\n0.293564 0.945514 0.073112 O\n0.945515 0.073111 0.293565 O\n0.426888 0.554485 0.206436 O\n0.573112 0.445514 0.793565 O\n0.073112 0.293564 0.945515 O\n0.206436 0.426888 0.554486 O\n0.793565 0.573111 0.445515 O\n0.054485 0.926888 0.706436 O\n0.554486 0.206435 0.426888 O\n0.706436 0.054485 0.926889 O\n",
"nsites": 22,
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{
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"structure_string": "Na4 Sr1 Ca1 Si2\n1.0\n5.253657 0.000000 0.000000\n0.000000 5.253657 0.000000\n-0.000000 0.000000 7.456152\nNa Sr Ca Si\n4 1 1 2\ndirect\n0.500000 0.000000 0.269264 Na\n0.000000 0.500000 0.730736 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.737978 Si\n0.000000 0.500000 0.262022 Si\n",
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{
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"structure_string": "Na6 Sr6 Ga2 As8\n1.0\n4.811219 -8.333276 -0.000000\n4.811219 8.333276 0.000000\n-0.000000 -0.000000 7.550054\nNa Sr Ga As\n6 6 2 8\ndirect\n0.135367 0.864633 0.168909 Na\n0.270735 0.135367 0.668909 Na\n0.864633 0.729265 0.668909 Na\n0.729265 0.864633 0.168909 Na\n0.864633 0.135367 0.668909 Na\n0.135367 0.270735 0.168909 Na\n0.478293 0.521707 0.499413 Sr\n0.043413 0.521707 0.499413 Sr\n0.521707 0.478293 0.999413 Sr\n0.521707 0.043413 0.999413 Sr\n0.956587 0.478293 0.999413 Sr\n0.478293 0.956587 0.499413 Sr\n0.666667 0.333333 0.372977 Ga\n0.333333 0.666667 0.872977 Ga\n0.187925 0.812075 0.777859 As\n0.812075 0.187925 0.277859 As\n0.187925 0.375850 0.777859 As\n0.812075 0.624150 0.277859 As\n0.666667 0.333333 0.719577 As\n0.624150 0.812075 0.777859 As\n0.333333 0.666667 0.219578 As\n0.375850 0.187925 0.277859 As\n",
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{
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{
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"updated_at": "2022-09-04T14:36:44.713525Z",
"structure_string": "Na1 Sr2 I1 O6\n1.0\n4.992383 0.000000 2.882354\n1.664128 4.706864 2.882354\n0.000000 0.000000 5.764708\nNa Sr I O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Sr\n0.750000 0.749999 0.750000 Sr\n0.000000 0.000000 0.000000 I\n0.768043 0.231957 0.231957 O\n0.231957 0.768042 0.768043 O\n0.231957 0.768042 0.231956 O\n0.768043 0.231957 0.768043 O\n0.231957 0.231957 0.768043 O\n0.768043 0.768042 0.231956 O\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:36:49.985034Z",
"updated_at": "2022-09-04T14:36:49.985055Z",
"structure_string": "Na2 Sr6 Ir2 O12\n1.0\n6.795530 -0.001795 -0.096391\n-0.097743 6.794827 -0.096391\n-0.001769 -0.001795 6.796213\nNa Sr Ir O\n2 6 2 12\ndirect\n0.750000 0.750001 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.891388 0.608613 0.250000 Sr\n0.250000 0.891389 0.608612 Sr\n0.608612 0.250001 0.891388 Sr\n0.108612 0.391389 0.750000 Sr\n0.750000 0.108613 0.391388 Sr\n0.391388 0.750001 0.108612 Sr\n0.500000 0.500001 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.944692 0.280619 0.078053 O\n0.780618 0.444693 0.578053 O\n0.421947 0.219383 0.555308 O\n0.555309 0.421948 0.219382 O\n0.219382 0.555309 0.421947 O\n0.719382 0.921948 0.055309 O\n0.055309 0.719383 0.921947 O\n0.921947 0.055310 0.719382 O\n0.578053 0.780619 0.444692 O\n0.444692 0.578054 0.780618 O\n0.078053 0.944692 0.280618 O\n0.280618 0.078054 0.944691 O\n",
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{
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"created_at": "2022-09-04T14:38:42.936456Z",
"updated_at": "2022-09-04T14:38:42.936482Z",
"structure_string": "Na2 Sr2 Mg4 F14\n1.0\n6.481765 -0.001404 -3.541622\n-2.131961 5.974559 -3.783616\n-0.007307 0.001404 7.386224\nNa Sr Mg F\n2 2 4 14\ndirect\n-0.000000 -0.000000 0.499999 Na\n0.000000 0.500000 -0.000000 Na\n0.000000 0.000000 0.000000 Sr\n0.499999 -0.000000 0.500000 Sr\n0.499999 0.500000 0.499999 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.499999 Mg\n0.179324 0.826381 0.757376 F\n0.569003 0.421947 0.742622 F\n0.181234 0.431235 0.749999 F\n0.578688 0.828688 0.749999 F\n0.820675 0.578053 0.647056 F\n0.430995 0.173619 0.852942 F\n0.421311 0.171312 0.250000 F\n0.430996 0.578053 0.257377 F\n0.818765 0.568765 0.250000 F\n0.569004 0.826382 0.147057 F\n0.885245 0.135246 0.749999 F\n0.114754 0.864754 0.249999 F\n0.820675 0.173619 0.242623 F\n0.179324 0.421947 0.352942 F\n",
"nsites": 22,
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"formula_full": "Na2 Sr2 Mg4 F14",
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{
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"updated_at": "2022-09-04T14:38:17.237097Z",
"structure_string": "Na1 Sr1 Nb2 O6\n1.0\n5.652298 -0.007011 0.000000\n-0.009626 5.652294 0.000000\n-0.000000 -0.000000 4.068367\nNa Sr Nb O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 -0.000000 Nb\n-0.000000 0.500000 -0.000000 Nb\n0.203328 0.796671 -0.000000 O\n0.796671 0.203329 -0.000000 O\n0.711649 0.711649 -0.000000 O\n0.288351 0.288350 -0.000000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n",
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"density": 5.013373331736994,
"density_atomic": 0.07693624757597169,
"volume": 129.9777454070056,
"volume_molar": 7.827442785084314,
"formula_full": "Na1 Sr1 Nb2 O6",
"formula_reduced": "NaSrNb2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.610601511,
"spacegroup": 65
}
]
}