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{
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"structure_string": "Ba8 I12 O2\n1.0\n5.476473 -9.485529 -0.000000\n5.476473 9.485529 0.000000\n-0.000000 -0.000000 8.462760\nBa I O\n8 12 2\ndirect\n0.406870 0.203435 0.128198 Ba\n0.203435 0.406870 0.628198 Ba\n0.203435 0.796565 0.628198 Ba\n0.796565 0.203435 0.128198 Ba\n0.796565 0.593130 0.128198 Ba\n0.593130 0.796565 0.628198 Ba\n0.666667 0.333333 0.525309 Ba\n0.333333 0.666667 0.025309 Ba\n0.467871 0.935741 0.325924 I\n0.532129 0.467871 0.825924 I\n0.935741 0.467871 0.825924 I\n0.064258 0.532129 0.325924 I\n0.467871 0.532129 0.325924 I\n0.532129 0.064258 0.825924 I\n0.136874 0.863126 0.013655 I\n0.863125 0.726251 0.513655 I\n0.863126 0.136874 0.513655 I\n0.136874 0.273748 0.013655 I\n0.273748 0.136874 0.513655 I\n0.726251 0.863125 0.013655 I\n0.666667 0.333333 0.223247 O\n0.333333 0.666667 0.723247 O\n",
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{
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"structure_string": "Er6 Sb2 O14\n1.0\n6.401181 -0.016933 0.000000\n-2.112684 6.042513 0.000000\n0.000000 0.000000 7.442472\nEr Sb O\n6 2 14\ndirect\n0.999541 0.467985 0.749977 Er\n0.000460 0.532015 0.249977 Er\n0.532016 0.000460 0.750022 Er\n0.467985 0.999540 0.250022 Er\n0.500074 0.500073 0.500000 Er\n0.499927 0.499927 0.000000 Er\n0.999994 0.999994 0.500000 Sb\n0.000006 0.000006 0.000000 Sb\n0.074211 0.324966 0.469212 O\n0.925790 0.675034 0.969212 O\n0.630528 0.369472 0.250000 O\n0.369472 0.630528 0.750000 O\n0.674989 0.925706 0.469256 O\n0.325012 0.074294 0.969256 O\n0.926731 0.073269 0.750000 O\n0.925706 0.674988 0.530744 O\n0.073269 0.926731 0.250000 O\n0.324966 0.074211 0.530787 O\n0.362628 0.637372 0.250000 O\n0.637372 0.362628 0.750000 O\n0.074294 0.325012 0.030744 O\n0.675034 0.925789 0.030787 O\n",
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{
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"updated_at": "2022-09-04T14:38:42.106073Z",
"structure_string": "Rb4 S4 N2 O12\n1.0\n7.311946 0.099435 0.483811\n3.464633 6.439780 0.483811\n0.027724 0.016823 7.599310\nRb S N O\n4 4 2 12\ndirect\n0.294663 -0.009084 0.150538 Rb\n0.009084 0.705337 0.349462 Rb\n0.705337 0.009085 0.849462 Rb\n-0.009085 0.294663 0.650538 Rb\n0.778331 0.425681 0.142676 S\n0.574320 0.221669 0.357324 S\n0.221669 0.574319 0.857324 S\n0.425680 0.778331 0.642676 S\n0.562128 0.437872 0.250000 N\n0.437871 0.562128 0.750000 N\n0.631981 0.066610 0.222103 O\n0.933391 0.368020 0.277897 O\n0.637303 0.704783 0.567640 O\n0.295217 0.362696 0.932360 O\n0.362696 0.295218 0.432360 O\n0.848307 0.265770 0.010228 O\n0.265769 0.848307 0.510228 O\n0.151693 0.734230 -0.010228 O\n0.734230 0.151693 0.489772 O\n0.066609 0.631980 0.722103 O\n0.704782 0.637304 0.067640 O\n0.368019 0.933391 0.777897 O\n",
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{
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"structure_string": "Au2 Xe2 F18\n1.0\n5.539671 0.079596 -9.540145\n-0.333116 5.530219 -9.540145\n-0.073874 -0.079596 11.031630\nAu Xe F\n2 2 18\ndirect\n0.500000 -0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.154572 0.154572 -0.000000 Xe\n0.845427 0.845428 -0.000001 Xe\n0.237413 0.780313 0.149579 F\n0.762587 0.219687 0.850420 F\n0.630734 0.087833 0.850420 F\n0.087834 0.237413 0.457100 F\n0.369266 0.912166 0.149578 F\n0.912165 0.762587 0.542898 F\n0.780312 0.630734 0.542898 F\n0.219687 0.369266 0.457101 F\n0.026929 0.486067 0.165538 F\n0.251300 0.251300 -0.000000 F\n0.679471 0.138609 0.165538 F\n0.138609 0.973070 0.459137 F\n0.320529 0.861391 0.834461 F\n0.861391 0.026930 0.540862 F\n0.513933 0.679471 0.540862 F\n0.486067 0.320529 0.459137 F\n0.973071 0.513933 0.834461 F\n0.748699 0.748701 -0.000001 F\n",
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{
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"created_at": "2022-09-04T14:38:42.135133Z",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.394879 -0.028929 -0.031519\n-2.071913 4.394709 -0.422681\n0.069396 0.019199 9.579146\nZn H C O\n1 10 7 4\ndirect\n0.643178 0.281117 0.173590 Zn\n0.937388 0.499942 0.490298 H\n0.607772 0.429015 0.714528 H\n0.938965 0.393395 0.802976 H\n0.334814 0.928189 0.748035 H\n-0.002189 0.953751 0.659978 H\n0.529627 0.549543 0.951804 H\n0.741502 0.915521 0.888977 H\n0.279052 0.017220 0.420094 H\n0.625806 0.055221 0.523090 H\n0.289846 0.494242 0.575579 H\n0.548559 0.771489 0.335955 C\n0.405254 0.885595 0.459522 C\n0.173533 0.644564 0.550513 C\n0.098371 0.791293 0.686034 C\n0.845896 0.560106 0.775886 C\n0.767418 0.709596 0.911612 C\n0.046801 0.797450 0.022365 C\n0.284868 0.067378 0.025696 O\n0.727801 0.958345 0.250513 O\n0.497944 0.492427 0.326270 O\n0.049375 0.600660 0.101681 O\n",
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{
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"created_at": "2022-09-04T14:38:35.715018Z",
"updated_at": "2022-09-04T14:38:35.715057Z",
"structure_string": "Ag6 Sn2 P14\n1.0\n0.000000 6.433099 -0.000832\n11.198233 0.000000 0.000000\n0.000000 -2.070377 -6.258211\nAg Sn P\n6 2 14\ndirect\n0.927609 0.750000 0.674646 Ag\n0.072391 0.250000 0.325353 Ag\n0.309766 0.897690 0.683153 Ag\n0.690233 0.397690 0.316847 Ag\n0.690233 0.102310 0.316847 Ag\n0.309766 0.602310 0.683153 Ag\n0.308127 0.750000 0.040301 Sn\n0.691872 0.250000 0.959698 Sn\n0.196891 0.590222 0.284108 P\n0.803108 0.090223 0.715892 P\n0.803108 0.409777 0.715892 P\n0.196891 0.909777 0.284108 P\n0.721388 0.589968 0.804379 P\n0.278611 0.089968 0.195620 P\n0.166576 0.080246 0.840408 P\n0.721388 0.910031 0.804379 P\n0.833424 0.580246 0.159592 P\n0.730662 0.750000 0.276562 P\n0.166576 0.419753 0.840408 P\n0.833424 0.919753 0.159592 P\n0.278611 0.410031 0.195620 P\n0.269338 0.250000 0.723437 P\n",
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{
"id": "jvasp-112765",
"created_at": "2022-09-04T14:38:42.232116Z",
"updated_at": "2022-09-04T14:38:42.232135Z",
"structure_string": "Li4 Ni4 Bi2 O12\n1.0\n5.332028 -0.009484 -0.005323\n-2.613236 4.647761 -0.005445\n0.000311 0.000843 9.937691\nLi Ni Bi O\n4 4 2 12\ndirect\n0.650190 0.151673 0.749958 Li\n0.848300 0.349837 0.250045 Li\n0.153487 0.652004 0.749985 Li\n0.348016 0.846489 0.250017 Li\n0.837553 0.162429 0.499998 Ni\n0.333810 0.666207 -0.000001 Ni\n0.662457 0.337563 -0.000002 Ni\n0.166174 0.833802 0.499998 Ni\n0.996889 0.003134 0.000006 Bi\n0.503113 0.496868 0.500004 Bi\n0.970162 0.343145 0.886780 O\n0.656866 0.029857 0.113219 O\n0.029877 0.657664 0.109296 O\n0.843723 0.470734 0.613235 O\n0.529247 0.156266 0.386765 O\n0.145798 0.132258 0.600793 O\n0.867713 0.854172 0.399207 O\n0.631404 0.644928 0.899198 O\n0.355102 0.368624 0.100800 O\n0.157093 0.529311 0.390691 O\n0.342346 0.970141 0.890703 O\n0.470671 0.842894 0.609310 O\n",
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{
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"created_at": "2022-09-04T14:38:35.641641Z",
"updated_at": "2022-09-04T14:38:35.641664Z",
"structure_string": "Cu4 Te4 Cl4 O10\n1.0\n7.602315 -0.000000 -0.000000\n0.000000 7.602315 0.000000\n-0.000000 0.000000 6.382054\nCu Te Cl O\n4 4 4 10\ndirect\n0.452007 0.735388 0.844158 Cu\n0.547994 0.264612 0.844158 Cu\n0.735388 0.547994 0.155842 Cu\n0.264612 0.452007 0.155842 Cu\n0.654008 0.169905 0.359221 Te\n0.169905 0.345993 0.640778 Te\n0.830096 0.654008 0.640778 Te\n0.345993 0.830096 0.359221 Te\n0.093252 0.213352 0.195662 Cl\n0.906749 0.786649 0.195662 Cl\n0.786649 0.093252 0.804338 Cl\n0.213352 0.906749 0.804338 Cl\n0.668051 0.591400 0.862412 O\n0.500000 0.000000 0.214240 O\n0.331949 0.408601 0.862412 O\n0.529853 0.774376 0.554668 O\n0.774376 0.470147 0.445331 O\n0.470147 0.225625 0.554668 O\n0.408601 0.668051 0.137588 O\n-0.000000 0.500000 0.785759 O\n0.225625 0.529853 0.445331 O\n0.591400 0.331949 0.137588 O\n",
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"updated_at": "2022-09-04T14:38:35.563413Z",
"structure_string": "Fe4 P4 O14\n1.0\n0.000000 4.592208 -0.027433\n9.920571 0.000000 0.000000\n0.000000 -0.677478 -5.352176\nFe P O\n4 4 14\ndirect\n0.882792 0.661223 0.591986 Fe\n0.117208 0.161223 0.908014 Fe\n0.117208 0.338777 0.408014 Fe\n0.882792 0.838777 0.091986 Fe\n0.352478 0.610160 0.155749 P\n0.647523 0.110160 0.344251 P\n0.647522 0.389840 0.844251 P\n0.352477 0.889840 0.655749 P\n0.603581 0.703998 0.259343 O\n0.396419 0.203998 0.240657 O\n0.396419 0.296002 0.740658 O\n0.603581 0.796002 0.759343 O\n0.212686 0.962488 0.863090 O\n0.787314 0.462488 0.636910 O\n0.881509 0.179200 0.528376 O\n0.500000 0.500000 -0.000000 O\n0.118491 0.679200 0.971624 O\n0.787314 0.037512 0.136910 O\n0.881509 0.320800 0.028376 O\n0.118491 0.820800 0.471624 O\n0.500000 0.000000 0.500000 O\n0.212686 0.537512 0.363090 O\n",
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{
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"created_at": "2022-09-04T14:38:35.498162Z",
"updated_at": "2022-09-04T14:38:35.498193Z",
"structure_string": "Th6 Fe1 Br15\n1.0\n9.402332 -0.000036 -3.324280\n-4.701166 8.142686 -3.324194\n-0.000045 0.000029 9.972714\nTh Fe Br\n6 1 15\ndirect\n0.000002 0.240315 0.240316 Th\n0.759688 0.759687 0.999999 Th\n0.999997 0.759685 0.759684 Th\n0.240311 0.000000 0.240311 Th\n0.759687 -0.000001 0.759688 Th\n0.240313 0.240315 0.000002 Th\n-0.000001 -0.000001 -0.000001 Fe\n0.490258 0.745129 0.745129 Br\n0.745130 -0.000002 0.254866 Br\n0.745125 0.745130 0.490258 Br\n0.999999 0.254869 0.745129 Br\n0.254874 0.254869 0.509742 Br\n0.500000 0.500000 0.999998 Br\n0.745131 0.490261 0.745130 Br\n0.000000 0.745128 0.254870 Br\n0.509742 0.254870 0.254872 Br\n0.500000 -0.000000 0.500000 Br\n0.254871 0.000005 0.745135 Br\n0.745130 0.254868 0.000001 Br\n0.254872 0.509741 0.254872 Br\n0.254867 0.745131 -0.000002 Br\n0.000001 0.500000 0.500002 Br\n",
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"elements": [
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"created_at": "2022-09-04T14:38:35.402125Z",
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"structure_string": "Rb2 V4 Cr2 O14\n1.0\n0.000000 6.908747 -0.012272\n4.872850 0.000000 0.000000\n0.000000 -1.657182 -8.251816\nRb V Cr O\n2 4 2 14\ndirect\n0.250000 0.392183 0.500000 Rb\n0.750000 0.607818 0.500000 Rb\n0.376128 0.003063 0.170147 V\n0.623873 0.996937 0.829854 V\n0.876128 0.996937 0.170147 V\n0.123873 0.003063 0.829854 V\n0.500000 0.500000 -0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.120968 0.875821 0.649811 O\n0.879033 0.124179 0.350189 O\n0.612593 0.838994 0.111433 O\n0.379033 0.875821 0.350189 O\n0.518263 0.673281 0.797301 O\n0.981738 0.673281 0.202699 O\n0.887408 0.838994 0.888567 O\n0.112592 0.161006 0.111433 O\n0.620968 0.124179 0.649811 O\n0.750000 0.289735 -0.000000 O\n0.387408 0.161006 0.888567 O\n0.018262 0.326719 0.797302 O\n0.481738 0.326719 0.202699 O\n0.250000 0.710265 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:42.570726Z",
"updated_at": "2022-09-04T14:38:42.570753Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n4.656917 0.000000 0.000000\n0.000000 5.318425 0.274083\n0.000000 0.137835 9.539309\nLi Si Ni O\n4 4 2 12\ndirect\n0.195900 0.670559 0.674598 Li\n0.708173 0.839120 0.517845 Li\n0.208172 0.160878 0.482155 Li\n0.695900 0.329439 0.325402 Li\n0.218730 0.134332 0.824587 Si\n0.715339 0.309601 0.656737 Si\n0.215339 0.690397 0.343263 Si\n0.718730 0.865666 0.175413 Si\n0.620390 0.618092 0.889107 Ni\n0.120390 0.381906 0.110893 Ni\n0.368331 0.850802 0.206325 O\n0.857567 0.728432 0.325953 O\n0.278750 0.394977 0.318976 O\n0.301326 0.802076 0.490095 O\n0.801326 0.197923 0.509905 O\n0.323352 0.328970 0.941501 O\n0.357566 0.271566 0.674047 O\n0.868331 0.149196 0.793675 O\n0.307847 0.842823 0.838203 O\n0.807847 0.157175 0.161797 O\n0.778750 0.605021 0.681023 O\n0.823353 0.671028 0.058499 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.16147634602758,
"density_atomic": 0.09318537069461078,
"volume": 236.0885602107964,
"volume_molar": 6.462538824614323,
"formula_full": "Li4 Si4 Ni2 O12",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.338239145454545,
"spacegroup": 4
}
]
}