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{
"id": "jvasp-48228",
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n0.000000 5.553274 -0.000405\n5.553291 0.000000 0.000000\n0.000000 -0.000580 -7.817569\nLi Co Si O\n4 4 4 16\ndirect\n0.770245 0.000001 0.749999 Li\n0.229754 0.000001 0.250000 Li\n0.000000 0.229754 0.500000 Li\n0.000000 0.770246 0.000000 Li\n0.500000 0.241856 0.500000 Co\n0.758144 0.500001 0.750000 Co\n0.241855 0.500001 0.250000 Co\n0.500000 0.758147 -0.000000 Co\n0.255202 0.744801 0.624999 Si\n0.744798 0.744801 0.375000 Si\n0.255198 0.255203 0.874999 Si\n0.744801 0.255203 0.125000 Si\n0.006901 0.737376 0.739200 O\n0.993098 0.737376 0.260800 O\n0.502272 0.738812 0.753654 O\n0.497728 0.738812 0.246345 O\n0.261189 0.502274 0.003655 O\n0.738810 0.502274 -0.003655 O\n0.261189 0.497729 0.496345 O\n0.262626 0.993098 0.510800 O\n0.497727 0.261191 0.253655 O\n0.502272 0.261191 0.746345 O\n0.993096 0.262627 0.239199 O\n0.006904 0.262627 0.760801 O\n0.737374 0.006904 0.010800 O\n0.737374 0.993098 0.489199 O\n0.738810 0.497729 0.503654 O\n0.262625 0.006904 0.989200 O\n",
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{
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"structure_string": "Er4 Al18 Pd6\n1.0\n7.626344 0.008253 0.000000\n-3.772946 6.627674 0.000000\n0.000000 -0.000000 9.449468\nEr Al Pd\n4 18 6\ndirect\n0.994440 0.669855 0.250000 Er\n0.005558 0.330144 0.750000 Er\n0.669854 0.994441 0.250000 Er\n0.330144 0.005558 0.750000 Er\n0.452657 0.662772 0.750000 Al\n0.547342 0.337227 0.250000 Al\n0.662772 0.452657 0.750000 Al\n0.337227 0.547342 0.250000 Al\n0.332915 0.332915 0.937816 Al\n0.667083 0.667084 0.062184 Al\n0.667083 0.667084 0.437816 Al\n0.332915 0.332915 0.562184 Al\n0.334838 0.999928 0.076867 Al\n0.665161 0.000071 0.576867 Al\n0.999928 0.334838 0.423133 Al\n0.334838 0.999928 0.423133 Al\n0.000070 0.665161 0.576867 Al\n0.000070 0.665161 0.923133 Al\n0.999928 0.334838 0.076867 Al\n0.871604 0.871604 0.750000 Al\n0.128395 0.128395 0.250000 Al\n0.665161 0.000071 0.923133 Al\n0.000000 0.000000 0.000000 Pd\n0.671639 0.328359 -0.000000 Pd\n0.328359 0.671640 -0.000000 Pd\n0.328359 0.671640 0.500000 Pd\n0.671639 0.328359 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
"id": "jvasp-117445",
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"updated_at": "2022-09-04T14:38:27.510091Z",
"structure_string": "Li4 V4 O4 F16\n1.0\n5.071488 0.019780 -0.133363\n-0.204619 6.961758 -2.783560\n-0.166650 -0.080659 9.541291\nLi V O F\n4 4 4 16\ndirect\n0.056761 0.611565 0.373957 Li\n0.292330 0.645725 0.764151 Li\n0.016824 0.101269 0.383104 Li\n0.511428 0.145031 0.890676 Li\n0.560037 0.942276 0.496471 V\n0.534777 0.455176 0.477949 V\n0.956400 0.559177 0.004870 V\n0.012362 0.054225 0.006451 V\n0.811259 0.363600 0.410190 O\n0.151700 0.247347 0.001494 O\n0.835030 0.756239 0.002733 O\n0.670229 0.734786 0.490472 O\n0.688531 0.379460 0.914943 F\n0.136639 0.057630 0.189078 F\n0.362283 0.243622 0.484456 F\n0.113049 0.468662 0.820801 F\n0.701693 0.144018 0.086330 F\n0.629519 0.549363 0.678333 F\n0.363547 0.447357 0.305901 F\n0.226432 0.872084 0.404369 F\n0.279293 0.892191 0.909072 F\n0.862379 0.558454 0.189230 F\n0.822875 0.964384 0.824797 F\n0.277893 0.638867 0.090437 F\n0.834586 0.109386 0.579852 F\n0.666311 0.949180 0.320303 F\n0.216403 0.617893 0.563591 F\n0.400740 0.042695 0.673508 F\n",
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{
"id": "jvasp-48229",
"created_at": "2022-09-04T14:38:11.424168Z",
"updated_at": "2022-09-04T14:38:11.424185Z",
"structure_string": "Fe4 C6 O18\n1.0\n7.575500 -0.000510 -0.012585\n-2.482652 7.157105 0.007472\n-2.472710 -3.492434 6.251077\nFe C O\n4 6 18\ndirect\n0.042550 0.547780 0.163660 Fe\n0.164276 0.042482 0.547237 Fe\n0.450337 0.450271 0.449718 Fe\n0.547848 0.164207 0.041931 Fe\n0.946202 0.174930 0.256137 C\n0.599972 0.410994 0.806634 C\n0.807259 0.599906 0.410460 C\n0.256718 0.946148 0.174374 C\n0.175003 0.256676 0.945607 C\n0.411062 0.807185 0.599349 C\n0.352792 0.315237 0.109007 O\n0.978810 0.709459 0.405960 O\n0.740363 0.396961 0.345507 O\n0.684495 0.473362 0.704346 O\n0.704982 0.684437 0.472836 O\n0.709528 0.406492 0.978183 O\n0.315267 0.109543 0.352165 O\n0.397032 0.346051 0.739764 O\n0.109591 0.352712 0.314658 O\n0.473428 0.704900 0.683875 O\n0.346113 0.740296 0.396404 O\n0.406573 0.978740 0.708906 O\n0.949255 0.081226 0.368658 O\n0.093956 0.078285 0.774710 O\n0.078334 0.775236 0.093322 O\n0.081270 0.369165 0.948633 O\n0.369213 0.949188 0.080645 O\n0.775285 0.093850 0.077753 O\n",
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{
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"created_at": "2022-09-04T14:38:11.270848Z",
"updated_at": "2022-09-04T14:38:11.270882Z",
"structure_string": "Li4 Fe2 Ni6 O16\n1.0\n5.650458 -0.000021 0.000161\n-2.825247 4.893470 -0.000322\n-0.000356 0.000617 9.070651\nLi Fe Ni O\n4 2 6 16\ndirect\n0.333330 0.666674 0.898507 Li\n0.999891 0.999956 0.995272 Li\n0.000108 0.000064 0.495272 Li\n0.666670 0.333343 0.398507 Li\n0.333369 0.666695 0.493256 Fe\n0.666630 0.333325 0.993256 Fe\n0.830372 0.169701 0.713699 Ni\n0.830371 0.660696 0.713699 Ni\n0.339380 0.169700 0.713702 Ni\n0.169628 0.339329 0.213699 Ni\n0.169628 0.830326 0.213699 Ni\n0.660620 0.830318 0.213702 Ni\n0.332028 0.166028 0.091452 O\n0.833894 0.667885 0.091484 O\n0.666713 0.333370 0.611582 O\n0.519857 0.039673 0.844811 O\n0.519848 0.480200 0.844807 O\n0.667971 0.834000 0.591452 O\n0.480143 0.519816 0.344811 O\n0.039658 0.519841 0.344828 O\n0.166094 0.332131 0.591484 O\n0.000035 0.000028 0.805337 O\n-0.000035 -0.000007 0.305337 O\n0.333287 0.666658 0.111582 O\n0.960342 0.480183 0.844828 O\n0.166104 0.833991 0.591484 O\n0.480151 0.960352 0.344808 O\n0.833906 0.166036 0.091483 O\n",
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{
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.832641 -0.000017 0.000031\n0.000030 8.988364 -0.000045\n-0.000038 0.000004 6.198457\nLi Ni P O\n4 4 4 16\ndirect\n0.484337 0.160602 0.749998 Li\n0.984337 0.339400 0.250001 Li\n0.015663 0.660602 0.749999 Li\n0.515662 0.839399 0.250001 Li\n0.000001 0.000000 0.500000 Ni\n0.499996 0.499999 0.500000 Ni\n0.000002 0.000000 0.000000 Ni\n0.499998 0.500000 -0.000000 Ni\n0.521866 0.820977 0.750001 P\n0.021862 0.679022 0.250000 P\n0.978133 0.320977 0.750001 P\n0.478138 0.179022 0.249999 P\n0.156187 0.619245 0.456618 O\n0.156188 0.619246 0.043380 O\n0.843806 0.380751 0.543384 O\n0.843807 0.380751 0.956619 O\n0.343813 0.119246 0.456616 O\n0.343815 0.119246 0.043380 O\n0.081227 0.853152 0.250000 O\n0.294297 0.362616 0.750000 O\n0.418772 0.353150 0.249999 O\n0.918774 0.146847 0.750000 O\n0.205701 0.862616 0.750000 O\n0.705696 0.637384 0.250000 O\n0.656194 0.880752 0.543382 O\n0.794302 0.137384 0.250000 O\n0.581224 0.646845 0.749999 O\n0.656195 0.880751 0.956620 O\n",
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{
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"created_at": "2022-09-04T14:38:18.868338Z",
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"structure_string": "K2 Ca2 P6 O18\n1.0\n3.411008 -5.908038 0.000000\n3.411008 5.908038 -0.000000\n0.000000 -0.000000 10.455975\nK Ca P O\n2 2 6 18\ndirect\n0.666667 0.333333 0.500000 K\n0.666667 0.333333 0.000000 K\n0.333333 0.666667 0.500000 Ca\n0.333333 0.666667 0.000000 Ca\n0.730072 0.964335 0.750000 P\n0.035666 0.765737 0.750000 P\n0.234263 0.269929 0.750000 P\n0.234263 0.964335 0.250000 P\n0.730071 0.765737 0.250000 P\n0.035666 0.269929 0.250000 P\n0.048562 0.660441 0.627000 O\n0.803388 0.030067 0.250000 O\n0.969933 0.773321 0.250000 O\n0.226679 0.196613 0.250000 O\n0.226679 0.030067 0.750000 O\n0.969933 0.196613 0.750000 O\n0.803388 0.773321 0.750000 O\n0.048562 0.660441 0.873000 O\n0.339560 0.951438 0.373000 O\n0.048562 0.388122 0.127000 O\n0.339560 0.951438 0.127000 O\n0.611879 0.660441 0.127000 O\n0.611879 0.951438 0.873000 O\n0.611879 0.660441 0.373000 O\n0.611879 0.951438 0.627000 O\n0.048562 0.388122 0.373000 O\n0.339560 0.388122 0.873000 O\n0.339560 0.388122 0.627000 O\n",
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{
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"structure_string": "Na4 Mn4 P4 O16\n1.0\n5.110895 0.000000 0.000000\n-0.000000 6.897300 0.000000\n0.000000 0.000000 9.154197\nNa Mn P O\n4 4 4 16\ndirect\n0.025393 0.250000 0.648425 Na\n0.525393 0.750000 0.851575 Na\n0.974608 0.750000 0.351575 Na\n0.474607 0.250000 0.148425 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.470417 0.750000 0.176067 P\n0.970418 0.250000 0.323933 P\n0.529583 0.250000 0.823933 P\n0.029583 0.750000 0.676068 P\n0.259471 0.250000 0.378665 O\n0.759471 0.750000 0.121335 O\n0.328245 0.567137 0.120262 O\n0.828245 0.432863 0.379738 O\n0.671756 0.067137 0.879738 O\n0.171755 0.932863 0.620262 O\n0.671756 0.432863 0.879738 O\n0.546647 0.250000 0.652380 O\n0.328245 0.932863 0.120262 O\n0.828245 0.067137 0.379738 O\n0.453354 0.750000 0.347620 O\n0.953354 0.250000 0.152380 O\n0.240529 0.250000 0.878666 O\n0.046647 0.750000 0.847620 O\n0.171755 0.567137 0.620262 O\n0.740530 0.750000 0.621335 O\n",
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{
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"created_at": "2022-09-04T14:38:30.793809Z",
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"structure_string": "Li4 Ni6 Sb2 O16\n1.0\n2.910403 -5.040967 -0.000000\n2.910403 5.040967 -0.000000\n-0.000000 0.000000 9.513782\nLi Ni Sb O\n4 6 2 16\ndirect\n0.666667 0.333332 0.096211 Li\n0.000000 0.000000 0.010021 Li\n0.000000 0.000000 0.510021 Li\n0.333332 0.666667 0.596211 Li\n0.163628 0.338426 0.285504 Ni\n0.174798 0.836372 0.285504 Ni\n0.661573 0.825201 0.285504 Ni\n0.825201 0.661573 0.785504 Ni\n0.338426 0.163628 0.785504 Ni\n0.836372 0.174798 0.785504 Ni\n0.666667 0.333332 0.511909 Sb\n0.333332 0.666667 0.011909 Sb\n0.178727 0.855828 0.906792 O\n0.144171 0.322898 0.906792 O\n0.333332 0.666667 0.379860 O\n0.510825 0.969916 0.156927 O\n0.030083 0.540910 0.156927 O\n0.855828 0.178727 0.406792 O\n0.969916 0.510825 0.656927 O\n0.489173 0.459089 0.656927 O\n0.821272 0.677100 0.406792 O\n0.000000 0.000000 0.200430 O\n0.000000 0.000000 0.700430 O\n0.666667 0.333332 0.879860 O\n0.459089 0.489173 0.156927 O\n0.322898 0.144171 0.406792 O\n0.540910 0.030083 0.656927 O\n0.677100 0.821272 0.906792 O\n",
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"structure_string": "Rb2 Ta2 Ge6 O18\n1.0\n3.558410 -6.163348 -0.000000\n3.558410 6.163348 0.000000\n0.000000 0.000000 10.294941\nRb Ta Ge O\n2 2 6 18\ndirect\n0.666667 0.333333 0.000000 Rb\n0.666667 0.333333 0.500000 Rb\n0.333333 0.666667 0.000000 Ta\n0.333333 0.666667 0.500000 Ta\n0.074978 0.785111 0.750000 Ge\n0.710134 0.925022 0.750000 Ge\n0.214889 0.289866 0.750000 Ge\n0.214889 0.925022 0.250000 Ge\n0.074978 0.289866 0.250000 Ge\n0.710134 0.785111 0.250000 Ge\n0.559772 0.659570 0.109686 O\n0.099798 0.659570 0.609686 O\n0.340430 0.440227 0.609686 O\n0.099798 0.659570 0.890314 O\n0.340430 0.440227 0.890314 O\n0.559772 0.900202 0.890314 O\n0.340429 0.900202 0.109686 O\n0.559772 0.659570 0.390314 O\n0.801646 0.732789 0.750000 O\n0.099798 0.440228 0.109686 O\n0.267211 0.068858 0.750000 O\n0.931142 0.198353 0.750000 O\n0.099798 0.440228 0.390314 O\n0.801647 0.068858 0.250000 O\n0.931142 0.732789 0.250000 O\n0.267211 0.198353 0.250000 O\n0.340429 0.900202 0.390314 O\n0.559772 0.900202 0.609686 O\n",
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{
"id": "jvasp-44592",
"created_at": "2022-09-04T14:38:32.775601Z",
"updated_at": "2022-09-04T14:38:32.775615Z",
"structure_string": "Li4 Ti2 Co6 O16\n1.0\n5.689920 0.000025 0.000029\n-2.844938 4.927577 -0.000058\n0.000064 -0.000111 9.206595\nLi Ti Co O\n4 2 6 16\ndirect\n0.333346 0.666695 0.893110 Li\n-0.000075 -0.000076 0.997995 Li\n0.000074 -0.000004 0.497995 Li\n0.666653 0.333348 0.393110 Li\n0.333381 0.666695 0.495460 Ti\n0.666619 0.333315 0.995460 Ti\n0.830168 0.169929 0.715017 Co\n0.830160 0.660268 0.715023 Co\n0.339819 0.169931 0.715017 Co\n0.169832 0.339760 0.215017 Co\n0.169840 0.830107 0.215023 Co\n0.660181 0.830113 0.215017 Co\n0.328967 0.164490 0.099886 O\n0.835435 0.670950 0.099909 O\n0.666721 0.333370 0.609499 O\n0.518425 0.036809 0.835254 O\n0.518425 0.481664 0.835266 O\n0.671033 0.835523 0.599885 O\n0.481574 0.518384 0.335254 O\n0.036753 0.518400 0.335271 O\n0.164561 0.329056 0.599894 O\n0.000048 0.000049 0.807315 O\n-0.000048 0.000001 0.307315 O\n0.333279 0.666648 0.109499 O\n0.963246 0.481648 0.835271 O\n0.164565 0.835514 0.599909 O\n0.481575 0.963239 0.335266 O\n0.835439 0.164496 0.099894 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.715907011501353,
"density_atomic": 0.10847216569721695,
"volume": 258.13073630481034,
"volume_molar": 5.5517843875357515,
"formula_full": "Li4 Ti2 Co6 O16",
"formula_reduced": "Li2TiCo3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.8976049309523813,
"spacegroup": 186
},
{
"id": "jvasp-54706",
"created_at": "2022-09-04T14:38:15.445863Z",
"updated_at": "2022-09-04T14:38:15.445889Z",
"structure_string": "Lu4 H12 O12\n1.0\n-4.068562 4.103908 4.068562\n4.103908 -4.068562 4.068562\n4.033216 4.033216 -4.033216\nLu H O\n4 12 12\ndirect\n0.500000 -0.000000 0.000000 Lu\n-0.000000 -0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500001 Lu\n0.376259 0.827737 0.545175 H\n0.623741 0.172263 0.454827 H\n0.274419 0.960147 0.315126 H\n0.960147 0.685728 0.645024 H\n0.039853 0.314272 0.354978 H\n0.725581 0.039853 0.684876 H\n0.827737 0.451479 0.282564 H\n0.548521 0.376259 0.831085 H\n0.451479 0.623741 0.168917 H\n0.685728 0.725581 0.040705 H\n0.314272 0.274419 0.959297 H\n0.172263 0.548521 0.717439 H\n0.847886 0.164526 0.685055 O\n0.152114 0.835474 0.314947 O\n0.835474 0.683358 0.520529 O\n0.164526 0.316642 0.479473 O\n0.168528 0.668932 0.838974 O\n0.331068 0.499594 0.170041 O\n0.668932 0.500406 0.829961 O\n0.683358 0.847886 0.162832 O\n0.316642 0.152114 0.837170 O\n0.499594 0.168528 0.329555 O\n0.831472 0.331068 0.161028 O\n0.500406 0.831472 0.670447 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Lu",
"H",
"O"
],
"chemical_system": "H-Lu-O",
"density": 5.572348582211405,
"density_atomic": 0.10394410877228538,
"volume": 269.3755358597643,
"volume_molar": 5.793633550885457,
"formula_full": "Lu4 H12 O12",
"formula_reduced": "Lu(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.3567751785714286,
"spacegroup": 148
}
]
}