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{
"id": "jvasp-119518",
"created_at": "2022-09-04T14:38:53.051840Z",
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"structure_string": "Ca4 Al2 Ag2 O10\n1.0\n5.045724 0.036456 -1.732622\n-0.687724 5.546235 -1.881843\n0.079745 -0.226097 8.541183\nCa Al Ag O\n4 2 2 10\ndirect\n0.127735 0.663832 0.235766 Ca\n0.403884 0.931224 0.764967 Ca\n0.903815 0.338518 0.764959 Ca\n0.627843 0.076702 0.235804 Ca\n0.282239 0.333321 0.500059 Al\n0.782211 0.671463 0.499977 Al\n0.505748 0.503369 0.000260 Ag\n0.005782 0.001676 0.000264 Ag\n0.208060 0.322426 0.031791 O\n0.311251 0.801034 0.970143 O\n0.794796 0.926395 0.686941 O\n0.111606 0.077613 0.312184 O\n0.614301 0.403494 0.499844 O\n0.611633 0.739039 0.311959 O\n0.114303 0.601081 0.499862 O\n0.708158 0.214215 0.031810 O\n0.295053 0.265576 0.687184 O\n0.811240 0.673903 0.970105 O\n",
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{
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"structure_string": "K4 Co4 O8\n1.0\n6.156214 0.868845 1.495656\n-1.314818 5.365351 2.200008\n-0.102292 0.388020 7.001906\nK Co O\n4 4 8\ndirect\n0.816860 0.633737 0.732341 K\n0.316858 0.633735 0.732340 K\n0.183140 0.366265 0.267663 K\n0.683142 0.366265 0.267661 K\n0.949353 0.898676 0.202767 Co\n0.550647 0.101326 0.797234 Co\n0.449348 0.898677 0.202766 Co\n0.050652 0.101324 0.797234 Co\n0.000004 0.238142 0.000079 O\n0.500002 0.238143 0.000081 O\n-0.000002 0.761858 0.999921 O\n0.499996 0.761857 0.999923 O\n0.840815 0.181465 0.637042 O\n0.340813 0.181465 0.637042 O\n0.159187 0.818535 0.362959 O\n0.659184 0.818536 0.362959 O\n",
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{
"id": "jvasp-119521",
"created_at": "2022-09-04T14:38:49.944640Z",
"updated_at": "2022-09-04T14:38:49.944667Z",
"structure_string": "Li4 Cr2 Co6 O16\n1.0\n4.924623 -0.038350 2.889079\n1.687271 9.165518 2.880765\n-0.040400 -0.008436 5.709312\nLi Cr Co O\n4 2 6 16\ndirect\n0.560373 0.318664 0.560484 Li\n0.060362 0.818662 0.060558 Li\n0.937180 0.188270 0.937281 Li\n0.437171 0.688267 0.437301 Li\n0.252624 0.241740 0.252834 Cr\n0.752616 0.741742 0.752895 Cr\n0.000187 0.501060 0.498552 Co\n0.500151 0.001080 0.500169 Co\n0.998687 0.001119 0.500118 Co\n0.000157 0.501082 0.000113 Co\n0.498699 0.501121 0.000062 Co\n0.500176 0.001062 -0.001390 Co\n0.353389 0.381181 0.911993 O\n0.101898 0.617097 0.640434 O\n0.601910 0.117097 0.140484 O\n0.640546 0.617042 0.102110 O\n0.140563 0.117057 0.602094 O\n0.853369 0.881181 0.412066 O\n0.411987 0.881090 0.853464 O\n0.367584 0.897073 0.367687 O\n0.853422 0.881169 0.853440 O\n0.353430 0.381170 0.353378 O\n0.131343 0.606355 0.131107 O\n0.631332 0.106356 0.631169 O\n0.140602 0.117041 0.140301 O\n0.867598 0.397073 0.867630 O\n0.911999 0.381092 0.353405 O\n0.640636 0.617054 0.640257 O\n",
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{
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"created_at": "2022-09-04T14:38:51.049017Z",
"updated_at": "2022-09-04T14:38:51.049041Z",
"structure_string": "Ba4 Y2 Mn6 O14\n1.0\n5.549571 0.000135 -0.095787\n2.843000 11.535273 2.726322\n0.136759 0.000131 5.548713\nBa Y Mn O\n4 2 6 14\ndirect\n0.587461 0.825078 0.087465 Ba\n0.087464 0.825078 0.587462 Ba\n0.912539 0.174914 0.412542 Ba\n0.412544 0.174914 0.912538 Ba\n0.749999 0.499998 0.250001 Y\n0.250003 0.499998 0.749998 Y\n0.325522 0.348941 0.325520 Mn\n0.674481 0.651051 0.674481 Mn\n0.173049 0.653907 0.173050 Mn\n0.826945 0.346105 0.826942 Mn\n0.500001 -0.000002 0.500001 Mn\n0.000001 -0.000001 0.000002 Mn\n0.584030 0.831958 0.584031 O\n0.083019 0.833954 0.083021 O\n0.061846 0.377050 0.561086 O\n0.561089 0.377050 0.061844 O\n0.438911 0.622957 0.938145 O\n0.938145 0.622957 0.438912 O\n0.750133 -0.000004 0.249873 O\n0.561562 0.375754 0.561560 O\n0.438431 0.624256 0.438431 O\n0.937326 0.624256 0.937326 O\n0.249872 -0.000005 0.750134 O\n0.916984 0.166045 0.916982 O\n0.062670 0.375755 0.062667 O\n0.415973 0.168032 0.415972 O\n",
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{
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"created_at": "2022-09-04T14:38:34.854671Z",
"updated_at": "2022-09-04T14:38:34.854698Z",
"structure_string": "Li2 Co6 O4 F12\n1.0\n4.465804 0.011705 0.024019\n0.016842 5.275528 -0.652425\n-0.062247 0.050289 9.890723\nLi Co O F\n2 6 4 12\ndirect\n-0.000020 0.000003 0.000004 Li\n0.499982 -0.000017 0.499993 Li\n0.499997 0.499994 -0.000001 Co\n0.000001 0.500010 0.500001 Co\n0.017898 0.270891 0.755244 Co\n0.982102 0.729110 0.244752 Co\n0.483019 0.273379 0.253659 Co\n0.516985 0.726624 0.746343 Co\n0.815041 0.518181 0.673012 O\n0.321228 0.474524 0.823836 O\n0.678780 0.525463 0.176161 O\n0.184979 0.481837 0.326989 O\n0.707236 0.019492 0.683577 F\n0.199842 0.721700 0.068706 F\n0.689439 0.288429 0.421957 F\n0.310576 0.711577 0.578043 F\n0.800152 0.278292 0.931289 F\n0.300019 0.237213 0.076085 F\n0.810019 0.778021 0.435695 F\n0.189998 0.221998 0.564303 F\n0.699972 0.762787 0.923920 F\n0.786969 0.029372 0.177759 F\n0.292750 0.980520 0.316423 F\n0.213012 0.970613 0.822241 F\n",
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{
"id": "jvasp-119526",
"created_at": "2022-09-04T14:38:34.896748Z",
"updated_at": "2022-09-04T14:38:34.896760Z",
"structure_string": "Cr2 Sb2 P4 O16\n1.0\n10.853480 -0.000772 -1.322618\n0.000403 5.771929 -0.000059\n-0.131450 0.000072 4.826818\nCr Sb P O\n2 2 4 16\ndirect\n0.198694 0.750001 0.434705 Cr\n0.801305 0.249999 0.565294 Cr\n0.265614 0.250001 0.978924 Sb\n0.734385 0.749999 0.021076 Sb\n0.066277 0.249999 0.377510 P\n0.377019 0.750002 0.900814 P\n0.622981 0.249997 0.099185 P\n0.933723 0.750001 0.622489 P\n0.876062 0.964450 0.757641 O\n0.876063 0.535549 0.757641 O\n0.690106 0.457154 0.288252 O\n0.690106 0.042843 0.288252 O\n0.669552 0.249998 0.814937 O\n0.513777 0.750001 0.909567 O\n0.486223 0.249999 0.090433 O\n0.123937 0.464452 0.242358 O\n0.309893 0.542846 0.711747 O\n0.309893 0.957158 0.711747 O\n0.894668 0.750000 0.302200 O\n0.123937 0.035549 0.242359 O\n0.105332 0.250000 0.697802 O\n0.074726 0.750002 0.685642 O\n0.330448 0.750001 0.185064 O\n0.925273 0.249999 0.314358 O\n",
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{
"id": "jvasp-119527",
"created_at": "2022-09-04T14:38:35.003812Z",
"updated_at": "2022-09-04T14:38:35.003842Z",
"structure_string": "La2 Mg2 Fe2 Ni2 O12\n1.0\n5.237982 -0.020401 0.001268\n0.037470 7.474937 -0.023814\n-0.001207 0.017385 5.376351\nLa Mg Fe Ni O\n2 2 2 2 12\ndirect\n0.994233 0.249871 0.032073 La\n0.494240 0.749839 0.467919 La\n0.528906 0.248462 0.556742 Mg\n0.028925 0.748552 0.943276 Mg\n0.502194 0.500972 0.997047 Fe\n0.002221 0.000974 0.502947 Fe\n0.001931 0.498865 0.498724 Ni\n0.501950 0.998857 0.001289 Ni\n0.766738 0.054906 0.756307 O\n0.266606 0.554956 0.743803 O\n0.431300 0.254693 0.954866 O\n0.931312 0.754703 0.545127 O\n0.698206 0.054513 0.301999 O\n0.128101 0.244513 0.486268 O\n0.687589 0.443256 0.292887 O\n0.187590 0.943275 0.207065 O\n0.260883 0.949910 0.738748 O\n0.628119 0.744494 0.013725 O\n0.198208 0.554531 0.198063 O\n0.760743 0.449863 0.761134 O\n",
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{
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"created_at": "2022-09-04T14:38:51.883501Z",
"updated_at": "2022-09-04T14:38:51.883519Z",
"structure_string": "Nd4 Co4 O12\n1.0\n5.363810 -0.000000 0.000000\n0.000000 5.406317 0.000000\n-0.000000 -0.000000 7.590947\nNd Co O\n4 4 12\ndirect\n0.009217 0.953573 0.750000 Nd\n0.490783 0.453572 0.750000 Nd\n0.509217 0.546428 0.250000 Nd\n0.990783 0.046428 0.250000 Nd\n0.500000 0.000000 0.500000 Co\n-0.000000 0.500000 -0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n0.424258 0.989980 0.250000 O\n0.075742 0.489980 0.250000 O\n0.710412 0.288861 0.040158 O\n0.789588 0.788861 0.459842 O\n0.210412 0.211140 0.959842 O\n0.789588 0.788861 0.040158 O\n0.289588 0.711140 0.959842 O\n0.210412 0.211140 0.540158 O\n0.575742 0.010020 0.750000 O\n0.710412 0.288861 0.459842 O\n0.289588 0.711140 0.540158 O\n0.924258 0.510020 0.750000 O\n",
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{
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{
"id": "jvasp-119536",
"created_at": "2022-09-04T14:38:44.474095Z",
"updated_at": "2022-09-04T14:38:44.474122Z",
"structure_string": "Fe8 O2 F14\n1.0\n7.568564 -0.189967 0.000000\n-4.924034 5.750925 0.000000\n-0.000000 -0.000000 6.753208\nFe O F\n8 2 14\ndirect\n0.125750 0.874249 0.005729 Fe\n0.624851 0.375148 0.976640 Fe\n0.394225 0.145188 0.508237 Fe\n0.854811 0.605774 0.508237 Fe\n0.605774 0.854811 0.008237 Fe\n0.145188 0.394225 0.008237 Fe\n0.874249 0.125749 0.505729 Fe\n0.375148 0.624851 0.476640 Fe\n0.622989 0.377010 0.700869 O\n0.377010 0.622989 0.200868 O\n0.019274 0.473063 0.501463 F\n0.218112 0.265234 0.502235 F\n0.734765 0.781887 0.502235 F\n0.980725 0.526935 0.001463 F\n0.473063 0.019274 0.001463 F\n0.624237 0.375761 0.279265 F\n0.265234 0.218112 0.002235 F\n0.873754 0.126245 0.810126 F\n0.126245 0.873754 0.310126 F\n0.126547 0.873452 0.703505 F\n0.526936 0.980724 0.501463 F\n0.781887 0.734765 0.002235 F\n0.375762 0.624237 0.779265 F\n0.873452 0.126547 0.203505 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.299573458687451,
"density_atomic": 0.08344203944656631,
"volume": 287.6248011096236,
"volume_molar": 7.217154326454824,
"formula_full": "Fe8 O2 F14",
"formula_reduced": "Fe4OF7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 1.371426456458333,
"spacegroup": 36
}
]
}