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{
"id": "jvasp-8598",
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"structure_string": "Cu1 H4 O2 F2\n1.0\n3.151833 -0.621793 -0.883308\n-1.476247 5.120982 -0.302551\n-0.862004 0.336326 5.257294\nCu H O F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.992290 0.229803 0.554276 H\n0.992289 0.554277 0.229801 H\n0.007709 0.770198 0.445723 H\n0.007710 0.445724 0.770198 H\n-0.000000 0.739424 0.260575 O\n0.000001 0.260576 0.739424 O\n0.052244 0.762674 0.762674 F\n0.947755 0.237327 0.237326 F\n",
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{
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"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.276435 0.004461 -0.018457\n0.021726 5.714264 -0.053793\n-0.020645 1.373805 7.768086\nLi Mn B O\n2 4 4 12\ndirect\n0.343810 0.049128 0.257847 Li\n0.656189 0.950872 0.742154 Li\n0.177070 0.194625 0.559984 Mn\n0.294838 0.348949 0.916390 Mn\n0.705161 0.651050 0.083611 Mn\n0.822929 0.805375 0.440017 Mn\n0.824474 0.151685 0.096629 B\n0.676093 0.321851 0.418305 B\n0.323906 0.678149 0.581695 B\n0.175524 0.848315 0.903372 B\n0.197430 0.861173 0.472859 O\n0.575304 0.692449 0.614642 O\n0.184122 0.488338 0.666482 O\n0.672859 0.333631 0.010755 O\n0.327140 0.666369 0.989246 O\n0.081477 0.169425 0.104662 O\n0.424695 0.307551 0.385359 O\n0.802569 0.138827 0.527141 O\n0.305243 0.045349 0.810835 O\n0.694756 0.954651 0.189166 O\n0.815877 0.511662 0.333519 O\n0.918522 0.830574 0.895338 O\n",
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{
"id": "jvasp-99672",
"created_at": "2022-09-04T14:36:33.878617Z",
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"structure_string": "Rb2 In1 As1 Br6\n1.0\n6.886187 0.000000 3.975742\n2.295395 6.492359 3.975742\n-0.000000 -0.000000 7.951483\nRb In As Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.499999 In\n0.000000 0.000000 0.000000 As\n0.761759 0.238242 0.238241 Br\n0.238242 0.238242 0.761758 Br\n0.238242 0.761758 0.761757 Br\n0.238242 0.761758 0.238241 Br\n0.761759 0.238242 0.761758 Br\n0.761759 0.761758 0.238241 Br\n",
"nsites": 10,
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{
"id": "jvasp-48292",
"created_at": "2022-09-04T14:36:09.314662Z",
"updated_at": "2022-09-04T14:36:09.314687Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.965834 -0.007024 0.002323\n0.070436 5.398901 0.012325\n0.025109 0.074396 6.190866\nLi Fe Si O\n3 2 2 8\ndirect\n0.510738 0.663510 0.252156 Li\n0.507134 0.668138 0.751011 Li\n-0.000693 0.331340 0.749008 Li\n0.008802 0.826352 0.007432 Fe\n0.499697 0.175709 0.490759 Fe\n0.492150 0.167841 0.995359 Si\n0.004899 0.835713 0.505160 Si\n0.614625 0.877312 0.999387 O\n0.163360 0.148466 0.980020 O\n0.578539 0.317007 0.213216 O\n0.122035 0.706049 0.284778 O\n0.117024 0.119919 0.520953 O\n0.669929 0.838875 0.501382 O\n0.103305 0.676951 0.725420 O\n0.602539 0.315887 0.774425 O\n",
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{
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"created_at": "2022-09-04T14:36:17.683225Z",
"updated_at": "2022-09-04T14:36:17.683240Z",
"structure_string": "Na2 Si4 Cu2 O11\n1.0\n5.183364 -0.010439 -0.685863\n-1.265918 6.180063 -0.751710\n-0.025301 -0.055258 8.353931\nNa Si Cu O\n2 4 2 11\ndirect\n0.872860 0.352861 0.193295 Na\n0.127139 0.647138 0.806705 Na\n0.408590 0.654635 0.187102 Si\n0.009537 0.134169 0.679824 Si\n0.591409 0.345364 0.812898 Si\n0.299759 0.110587 0.070616 Si\n0.990462 0.865829 0.320176 Cu\n0.700240 0.889412 0.929384 Cu\n0.768318 0.269246 0.672445 O\n0.726921 0.588699 0.896817 O\n0.231681 0.730754 0.327554 O\n0.001230 0.024801 0.183758 O\n0.715700 0.674787 0.279846 O\n0.402365 0.824840 0.053049 O\n0.597634 0.175158 0.946952 O\n0.000000 0.000000 0.500000 O\n0.284299 0.325213 0.720153 O\n-0.001230 0.975197 0.816242 O\n0.273078 0.411300 0.103184 O\n",
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{
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"created_at": "2022-09-04T14:36:39.128731Z",
"updated_at": "2022-09-04T14:36:39.128757Z",
"structure_string": "Sr2 Cu1 O2 F2\n1.0\n4.181799 -0.001391 -5.564521\n-0.373948 3.644540 -5.918517\n0.028372 0.001391 6.960641\nSr Cu O F\n2 1 2 2\ndirect\n0.651178 0.651178 -0.000000 Sr\n0.351454 0.351454 -0.000000 Sr\n0.999409 0.999409 -0.000000 Cu\n0.764208 0.264208 0.500000 O\n0.003892 0.503893 0.499999 O\n0.235972 0.735972 0.499999 F\n0.493885 0.993886 0.499999 F\n",
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"formula_full": "Sr2 Cu1 O2 F2",
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{
"id": "jvasp-85784",
"created_at": "2022-09-04T14:36:09.046741Z",
"updated_at": "2022-09-04T14:36:09.046765Z",
"structure_string": "Ti1 H8 N2 F6\n1.0\n5.744137 -0.000320 0.001565\n-2.872345 4.975047 0.000000\n-0.001545 -0.000892 5.005563\nTi H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.431460 0.568605 0.253063 H\n0.431459 0.862855 0.253063 H\n0.666881 0.333440 0.472856 H\n0.333122 0.666561 0.527144 H\n0.568543 0.137146 0.746937 H\n0.862841 0.431420 0.747200 H\n0.137162 0.568581 0.252801 H\n0.568543 0.431396 0.746937 H\n0.333295 0.666647 0.320650 N\n0.666708 0.333354 0.679351 N\n0.315482 0.157741 0.212563 F\n0.157878 0.842272 0.787641 F\n0.684520 0.842260 0.787438 F\n0.157877 0.315605 0.787641 F\n0.842125 0.157729 0.212359 F\n0.842126 0.684396 0.212359 F\n",
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{
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"updated_at": "2022-09-04T14:36:09.090708Z",
"structure_string": "Cd1 Cu2 Sn1 S4\n1.0\n5.618191 -0.000000 -0.000000\n-0.000000 5.618191 -0.000000\n-2.809095 -2.809095 5.490334\nCd Cu Sn S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.882998 0.882998 0.280254 S\n0.397256 0.397256 0.280254 S\n0.117002 0.602744 0.719746 S\n0.602744 0.117002 0.719746 S\n",
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{
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"created_at": "2022-09-04T14:36:17.712939Z",
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"structure_string": "Na6 B12 H30 O36\n1.0\n5.580659 3.221994 6.984681\n-5.580659 3.221994 6.984681\n0.000000 -6.443989 6.984681\nNa B H O\n6 12 30 36\ndirect\n0.500000 0.167410 0.832590 Na\n0.832589 0.500000 0.167411 Na\n0.167410 0.832590 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.917889 0.917889 0.917891 Na\n0.082110 0.082110 0.082110 Na\n0.525857 0.106659 0.230745 B\n0.230745 0.525856 0.106660 B\n0.769254 0.893340 0.474144 B\n0.893340 0.474143 0.769256 B\n0.474143 0.769255 0.893341 B\n0.106659 0.230745 0.525857 B\n0.118021 0.480580 0.550055 B\n0.550054 0.118021 0.480580 B\n0.881978 0.449945 0.519421 B\n0.449945 0.519420 0.881979 B\n0.519420 0.881978 0.449946 B\n0.480579 0.550054 0.118022 B\n0.237869 0.351192 0.941501 H\n0.830467 0.168877 0.681029 H\n0.681028 0.830467 0.168878 H\n0.168877 0.681028 0.830468 H\n0.318971 0.831122 0.169533 H\n0.831122 0.169532 0.318972 H\n0.843562 0.263382 0.981133 H\n0.263382 0.981132 0.843563 H\n0.736618 0.156437 0.018868 H\n0.156437 0.018868 0.736618 H\n0.018867 0.736618 0.156438 H\n0.941501 0.237869 0.351192 H\n0.981132 0.843562 0.263383 H\n0.351192 0.941501 0.237870 H\n0.169533 0.318971 0.831122 H\n0.648808 0.762130 0.058500 H\n0.058499 0.648808 0.762131 H\n0.431084 0.731921 0.621573 H\n0.621572 0.431084 0.731922 H\n0.731921 0.621572 0.431085 H\n0.378427 0.268079 0.568916 H\n0.568916 0.378427 0.268079 H\n0.268079 0.568916 0.378428 H\n0.714230 0.474460 0.945559 H\n0.945558 0.714230 0.474461 H\n0.285769 0.054442 0.525539 H\n0.054442 0.525539 0.285769 H\n0.525539 0.285769 0.054442 H\n0.762130 0.058499 0.648808 H\n0.474460 0.945558 0.714232 H\n0.233352 0.567156 0.488730 O\n0.174279 0.079109 0.523318 O\n0.567156 0.488729 0.233353 O\n0.476681 0.920890 0.825722 O\n0.825721 0.476681 0.920891 O\n0.920890 0.825721 0.476682 O\n0.079109 0.523318 0.174279 O\n0.222067 0.265405 0.914133 O\n0.777932 0.085867 0.734596 O\n0.734595 0.777932 0.085868 O\n0.085867 0.734595 0.777933 O\n0.265404 0.914132 0.222068 O\n0.914132 0.222067 0.265405 O\n0.488729 0.233352 0.567156 O\n-0.000000 0.844571 0.155429 O\n0.523318 0.174279 0.079110 O\n0.766647 0.511270 0.432845 O\n0.814278 0.449995 0.683944 O\n0.432844 0.766647 0.511271 O\n0.155428 -0.000000 0.844572 O\n-0.000000 0.539615 0.460386 O\n0.460385 -0.000000 0.539615 O\n0.539614 0.460385 0.000000 O\n0.711905 0.041067 0.491459 O\n0.491458 0.711905 0.041068 O\n0.041068 0.491458 0.711905 O\n0.508541 0.958932 0.288096 O\n0.958932 0.288095 0.508542 O\n0.288095 0.508541 0.958933 O\n0.449995 0.683943 0.814279 O\n0.683943 0.814278 0.449996 O\n0.185722 0.316057 0.550005 O\n0.316056 0.550004 0.185722 O\n0.550004 0.185722 0.316057 O\n0.511270 0.432844 0.766648 O\n0.844571 0.155428 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:36:13.701739Z",
"updated_at": "2022-09-04T14:36:13.701772Z",
"structure_string": "Na4 Sr2 P8 O24\n1.0\n5.000683 0.000000 0.000000\n-0.000000 9.889241 -0.000000\n-0.000000 0.000000 9.889241\nNa Sr P O\n4 2 8 24\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.250000 0.250000 Sr\n0.500000 0.750000 0.750000 Sr\n0.000000 0.963214 0.250000 P\n0.000000 0.463214 0.750000 P\n0.000000 0.750000 0.463214 P\n0.000000 0.750000 0.036786 P\n0.000000 0.036786 0.750000 P\n0.000000 0.250000 0.536786 P\n0.000000 0.536786 0.250000 P\n0.000000 0.250000 0.963214 P\n0.771563 0.312878 0.037449 O\n0.771563 0.037449 0.187122 O\n0.771563 0.462551 0.312878 O\n0.771563 0.812878 0.962551 O\n0.228437 0.687122 0.962551 O\n0.771563 0.962551 0.687122 O\n0.771563 0.687122 0.537448 O\n0.228437 0.812878 0.537448 O\n0.771563 0.187122 0.462551 O\n0.771563 0.537448 0.812878 O\n0.228437 0.312878 0.462551 O\n0.867101 0.640115 0.140115 O\n0.228437 0.462551 0.187122 O\n0.228437 0.187122 0.037449 O\n0.867101 0.140115 0.859885 O\n0.867101 0.359885 0.640115 O\n0.867101 0.859885 0.359885 O\n0.228437 0.962551 0.812878 O\n0.132899 0.859885 0.140115 O\n0.132899 0.359885 0.859885 O\n0.132899 0.140115 0.640115 O\n0.132899 0.640115 0.359885 O\n0.228437 0.037449 0.312878 O\n0.228437 0.537448 0.687122 O\n",
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{
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"created_at": "2022-09-04T14:36:33.905224Z",
"updated_at": "2022-09-04T14:36:33.905247Z",
"structure_string": "Li4 Si4 W2 O14\n1.0\n5.352003 -0.019045 0.002512\n0.528986 6.045744 -0.060574\n0.444704 2.774006 8.214664\nLi Si W O\n4 4 2 14\ndirect\n0.304781 0.944137 0.149921 Li\n0.216568 0.807860 0.527589 Li\n0.783431 0.192140 0.472411 Li\n0.695219 0.055862 0.850079 Li\n0.696932 0.734674 0.344677 Si\n0.207231 0.794783 0.875054 Si\n0.792769 0.205216 0.124946 Si\n0.303068 0.265325 0.655323 Si\n0.759497 0.577080 0.719124 W\n0.240503 0.422919 0.280876 W\n0.228300 0.684906 0.070202 O\n0.287849 0.067489 0.840292 O\n0.235371 0.159633 0.509122 O\n0.581399 0.308293 0.230602 O\n0.076233 0.187269 0.192690 O\n0.923766 0.812730 0.807310 O\n0.101768 0.480435 0.654640 O\n0.764629 0.840367 0.490878 O\n0.712150 0.932510 0.159708 O\n0.771699 0.315094 0.929798 O\n0.898231 0.519565 0.345360 O\n0.601629 0.319979 0.639965 O\n0.418600 0.691707 0.769398 O\n0.398370 0.680020 0.360034 O\n",
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"volume_molar": 6.6941134207864925,
"formula_full": "Li4 Si4 W2 O14",
"formula_reduced": "Li2Si2WO7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 3.0914893083333337,
"spacegroup": 2
},
{
"id": "jvasp-106104",
"created_at": "2022-09-04T14:36:17.078759Z",
"updated_at": "2022-09-04T14:36:17.078790Z",
"structure_string": "Cr3 Ga1 Fe3 As2\n1.0\n3.787247 0.000000 0.000000\n0.000000 5.207752 -3.007708\n0.000000 0.000854 6.013860\nCr Ga Fe As\n3 1 3 2\ndirect\n0.500000 0.575933 -0.000000 Cr\n0.500000 0.424095 0.424120 Cr\n0.500000 0.999974 0.575878 Cr\n0.500000 0.000023 -0.000000 Ga\n0.000000 0.242517 -0.000000 Fe\n0.000000 0.757476 0.757497 Fe\n0.000000 0.999978 0.242502 Fe\n0.000000 0.333314 0.666666 As\n0.000000 0.666648 0.333333 As\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Cr",
"Ga",
"Fe",
"As"
],
"chemical_system": "As-Cr-Fe-Ga",
"density": 7.602521351376908,
"density_atomic": 0.0758716718924727,
"volume": 118.6213480672343,
"volume_molar": 7.9372717244648765,
"formula_full": "Cr3 Ga1 Fe3 As2",
"formula_reduced": "Cr3GaFe3As2",
"formula_anonymous": "AB2C3D3",
"energy_above_hull": 3.798110502777779,
"spacegroup": 189
}
]
}