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{
"id": "jvasp-11953",
"created_at": "2022-09-04T14:36:34.995593Z",
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"structure_string": "Nb1 Ni3\n1.0\n3.339872 -0.000000 -1.466034\n-0.643514 3.277291 -1.466034\n0.007296 0.008868 4.554035\nNb Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.750000 0.250000 0.500002 Ni\n0.500000 0.500000 0.000001 Ni\n0.250001 0.750000 0.500002 Ni\n",
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{
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{
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"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-119525",
"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-119524",
"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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{
"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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{
"id": "jvasp-119519",
"created_at": "2022-09-04T14:38:51.741159Z",
"updated_at": "2022-09-04T14:38:51.741192Z",
"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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{
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"created_at": "2022-09-04T14:38:53.051840Z",
"updated_at": "2022-09-04T14:38:53.051868Z",
"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": "Mg2 Sc1 Cr3 S8\n1.0\n6.306080 0.002306 3.618247\n2.096415 5.947417 3.618185\n0.003164 0.002276 7.270419\nMg Sc Cr S\n2 1 3 8\ndirect\n0.875798 0.875791 0.875795 Mg\n0.124209 0.124202 0.124205 Mg\n0.499991 0.500004 0.500005 Sc\n0.500013 0.499984 0.999998 Cr\n-0.000001 0.500006 0.499992 Cr\n0.499994 0.000008 0.500011 Cr\n0.737138 0.737143 0.737147 S\n0.252771 0.252785 0.718043 S\n0.252790 0.718042 0.252770 S\n0.718044 0.252788 0.252777 S\n0.747224 0.281954 0.747212 S\n0.281957 0.747223 0.747225 S\n0.262853 0.262850 0.262870 S\n0.747220 0.747227 0.281956 S\n",
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{
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"created_at": "2022-09-04T14:38:34.639035Z",
"updated_at": "2022-09-04T14:38:34.639062Z",
"structure_string": "Bi8 Te6 N4\n1.0\n7.666064 -0.000000 0.000000\n0.000000 16.397955 0.000000\n0.000000 0.000000 4.115547\nBi Te N\n8 6 4\ndirect\n0.691233 0.937428 0.500000 Bi\n0.308766 0.062571 0.500000 Bi\n0.191234 0.562571 -0.000000 Bi\n0.808766 0.437428 -0.000000 Bi\n0.792122 0.642141 0.500000 Bi\n0.207877 0.357859 0.500000 Bi\n0.292123 0.857859 -0.000000 Bi\n0.707877 0.142141 -0.000000 Bi\n0.656573 0.780573 -0.000000 Te\n0.343427 0.219427 -0.000000 Te\n0.156573 0.719427 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.843427 0.280573 0.500000 Te\n0.110246 0.426272 -0.000000 N\n0.610246 0.073728 0.500000 N\n0.389753 0.926272 0.500000 N\n0.889753 0.573728 -0.000000 N\n",
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{
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"created_at": "2022-09-04T14:38:44.459557Z",
"updated_at": "2022-09-04T14:38:44.459587Z",
"structure_string": "Mg6 Cr4 N8\n1.0\n6.173331 0.007079 -0.066961\n-4.279837 5.868697 0.000000\n-0.017896 -0.013051 5.435834\nMg Cr N\n6 4 8\ndirect\n0.225375 0.990553 0.974523 Mg\n0.774624 0.765177 0.525476 Mg\n0.774624 0.009448 0.025477 Mg\n0.225375 0.234824 0.474523 Mg\n-0.000000 0.595509 0.749999 Mg\n-0.000000 0.404492 0.250000 Mg\n0.610302 0.433585 0.102515 Cr\n0.389698 0.823283 0.397484 Cr\n0.610301 0.176718 0.602515 Cr\n0.389698 0.566416 0.897484 Cr\n0.291324 0.735535 0.063883 N\n0.220037 0.945071 0.569953 N\n0.779962 0.725035 0.930045 N\n0.779963 0.054930 0.430046 N\n0.220037 0.274966 0.069954 N\n0.708675 0.264466 0.936116 N\n0.291324 0.555790 0.563883 N\n0.708676 0.444211 0.436116 N\n",
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{
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"created_at": "2022-09-04T14:38:51.691731Z",
"updated_at": "2022-09-04T14:38:51.691751Z",
"structure_string": "Ca10 Rh4 N12\n1.0\n5.903544 -0.051268 -1.228674\n-3.647906 5.507141 0.000000\n-0.222819 -0.147594 12.008015\nCa Rh N\n10 4 12\ndirect\n-0.000000 0.394266 0.750000 Ca\n-0.000000 0.605735 0.250000 Ca\n0.118069 0.805898 0.000354 Ca\n0.881929 0.687828 0.499646 Ca\n0.881930 0.194102 -0.000354 Ca\n0.118069 0.312172 0.500355 Ca\n0.331327 0.049492 0.734588 Ca\n0.668672 0.718165 0.765413 Ca\n0.668672 0.950509 0.265413 Ca\n0.331326 0.281835 0.234587 Ca\n0.524895 0.692247 0.035984 Rh\n0.475103 0.167352 0.464017 Rh\n0.524895 0.832648 0.535984 Rh\n0.475103 0.307753 0.964017 Rh\n0.103544 -0.002293 0.374612 N\n0.265310 0.682471 0.628592 N\n0.734688 0.417160 0.871409 N\n0.734688 0.317530 0.371409 N\n0.265310 0.582840 0.128591 N\n0.574434 0.348442 0.607603 N\n0.425564 0.774007 0.892398 N\n0.425564 0.651558 0.392397 N\n0.574434 0.225994 0.107603 N\n0.896455 0.002293 0.625388 N\n0.103544 0.105838 0.874613 N\n0.896454 0.894162 0.125388 N\n",
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"formula_full": "Ca10 Rh4 N12",
"formula_reduced": "Ca5(RhN3)2",
"formula_anonymous": "A2B5C6",
"energy_above_hull": 3.2127067384615384,
"spacegroup": 15
}
]
}