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{
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{
"id": "jvasp-112696",
"created_at": "2022-09-04T14:38:41.851341Z",
"updated_at": "2022-09-04T14:38:41.851393Z",
"structure_string": "Ce4 Ni2 Sn4 Pt2\n1.0\n4.590813 0.000000 0.000000\n0.000000 7.391491 0.000000\n0.000000 -0.000000 7.907453\nCe Ni Sn Pt\n4 2 4 2\ndirect\n0.500000 0.481703 0.550737 Ce\n0.500000 0.981703 0.449263 Ce\n-0.000000 0.510949 0.950293 Ce\n-0.000000 0.010949 0.049707 Ce\n-0.000000 0.798700 0.663617 Ni\n-0.000000 0.298700 0.336382 Ni\n0.500000 0.311375 0.175952 Sn\n0.500000 0.811375 0.824047 Sn\n-0.000000 0.676841 0.347590 Sn\n-0.000000 0.176841 0.652410 Sn\n0.500000 0.220431 0.838963 Pt\n0.500000 0.720431 0.161037 Pt\n",
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{
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"structure_string": "Rb2 Li14 Pb3 O14\n1.0\n6.574561 0.000000 -3.166436\n-1.825541 6.808078 -3.790420\n0.018112 0.003405 8.446299\nRb Li Pb O\n2 14 3 14\ndirect\n0.231743 0.500000 -0.000000 Rb\n0.768257 0.500000 -0.000000 Rb\n0.138621 0.709924 0.731967 Li\n0.861379 0.977959 0.268034 Li\n0.593345 0.022042 0.731966 Li\n0.500000 0.841469 -0.000000 Li\n0.500000 0.158531 -0.000000 Li\n0.768536 0.413907 0.537072 Li\n0.231464 0.586094 0.462928 Li\n0.231464 0.876836 0.462928 Li\n0.768536 0.123165 0.537072 Li\n0.593345 0.709924 0.731966 Li\n0.861379 0.290077 0.268034 Li\n0.406655 0.977959 0.268034 Li\n0.138621 0.022042 0.731966 Li\n0.406655 0.290077 0.268034 Li\n0.727382 0.727383 0.454764 Pb\n0.000000 0.000000 0.000000 Pb\n0.272618 0.272618 0.545236 Pb\n0.044854 0.751375 0.502749 O\n0.542104 0.248626 0.497251 O\n0.955145 0.248626 0.497251 O\n0.457896 0.751375 0.502749 O\n0.702886 -0.000000 -0.000000 O\n0.297114 -0.000000 -0.000000 O\n0.873081 0.682779 0.746163 O\n0.126919 0.317222 0.253837 O\n0.126919 0.936615 0.253837 O\n0.873081 0.063386 0.746163 O\n0.627899 0.408358 0.255797 O\n0.372101 0.591642 0.744203 O\n0.372101 0.152561 0.744203 O\n0.627899 0.847440 0.255797 O\n",
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{
"id": "jvasp-112396",
"created_at": "2022-09-04T14:38:40.855908Z",
"updated_at": "2022-09-04T14:38:40.855934Z",
"structure_string": "Mg2 Mn3 Mo1 S8\n1.0\n6.309117 0.001793 3.736752\n2.127145 5.939524 3.737709\n-0.001357 -0.001606 7.332504\nMg Mn Mo S\n2 3 1 8\ndirect\n0.870143 0.870156 0.870113 Mg\n0.129856 0.129841 0.129889 Mg\n0.499999 0.499998 0.999999 Mn\n0.000001 0.500002 0.499999 Mn\n0.499999 -0.000001 0.500002 Mn\n0.500003 0.499997 0.500000 Mo\n0.735036 0.735034 0.734955 S\n0.260875 0.260846 0.720767 S\n0.260833 0.720740 0.260790 S\n0.720745 0.260826 0.260817 S\n0.739171 0.279258 0.739208 S\n0.279254 0.739170 0.739182 S\n0.264963 0.264963 0.265047 S\n0.739124 0.739152 0.279235 S\n",
"nsites": 14,
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"density_atomic": 0.05094627514456102,
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{
"id": "jvasp-22889",
"created_at": "2022-09-04T14:38:30.657752Z",
"updated_at": "2022-09-04T14:38:30.657779Z",
"structure_string": "Na6 In4 P6 O24\n1.0\n6.382485 0.011830 -1.891717\n-2.748884 8.534764 -0.257511\n0.001991 -0.018999 8.970201\nNa In P O\n6 4 6 24\ndirect\n0.000000 0.500000 0.500000 Na\n0.750001 0.723471 0.276529 Na\n0.750000 0.014245 0.985754 Na\n0.500000 0.500000 0.500000 Na\n0.250001 0.985754 0.014246 Na\n0.250000 0.276529 0.723471 Na\n0.654911 0.070691 0.382094 In\n0.845090 0.617905 0.929309 In\n0.154911 0.382094 0.070691 In\n0.345090 0.929308 0.617906 In\n0.133603 0.136105 0.340081 P\n0.633603 0.340081 0.136105 P\n0.250000 0.725183 0.274817 P\n0.866398 0.863894 0.659919 P\n0.366398 0.659919 0.863895 P\n0.750000 0.274817 0.725183 P\n0.672267 0.934325 0.592243 O\n0.172266 0.592242 0.934326 O\n0.327734 0.065674 0.407757 O\n0.827735 0.407757 0.065674 O\n0.781935 0.260315 0.560872 O\n0.668119 0.439405 0.286795 O\n0.718066 0.439127 0.739685 O\n0.218066 0.739685 0.439128 O\n0.281935 0.560872 0.260315 O\n0.543862 0.154502 0.746327 O\n0.956139 0.253672 0.845498 O\n0.456139 0.845497 0.253673 O\n0.043862 0.746327 0.154502 O\n0.168118 0.286795 0.439405 O\n0.583068 0.666762 0.993525 O\n0.416933 0.333237 0.006475 O\n0.083068 0.993524 0.666763 O\n0.378392 0.834716 0.839217 O\n0.121609 0.160782 0.165283 O\n0.621609 0.165283 0.160782 O\n0.878392 0.839217 0.834717 O\n0.831882 0.713204 0.560595 O\n0.916933 0.006475 0.333237 O\n0.331882 0.560594 0.713204 O\n",
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"formula_full": "Na6 In4 P6 O24",
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"spacegroup": 15
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{
"id": "jvasp-111654",
"created_at": "2022-09-04T14:38:40.772769Z",
"updated_at": "2022-09-04T14:38:40.772790Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.836979 -0.068999 0.030396\n0.122801 5.591196 1.297972\n-0.135991 -0.126406 12.433062\nLi Mn Co O\n7 2 3 12\ndirect\n0.000033 0.517944 0.979192 Li\n0.500088 0.345982 0.827416 Li\n0.499829 0.669735 0.162626 Li\n-0.000074 0.832856 0.334881 Li\n0.500065 0.991514 0.509324 Li\n0.000200 0.145049 0.682643 Li\n0.500054 0.825204 0.829516 Li\n-0.000016 0.001249 0.993164 Mn\n0.999946 0.332667 0.334861 Mn\n0.500005 0.499348 0.500633 Co\n0.499950 0.166443 0.167800 Co\n0.000034 0.668625 0.669767 Co\n0.000032 0.270767 0.492181 O\n0.499933 0.228708 0.010613 O\n0.000013 0.082970 0.847719 O\n0.999903 0.393005 0.176100 O\n0.499905 0.563966 0.337068 O\n-0.000028 0.721027 0.505760 O\n0.499996 0.892767 0.665891 O\n0.500022 0.774755 0.002536 O\n0.000064 0.587263 0.821483 O\n-0.000006 0.943677 0.162730 O\n0.499989 0.101934 0.329843 O\n0.500064 0.442545 0.656252 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.425879760308337,
"density_atomic": 0.1213223062127414,
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-112215",
"created_at": "2022-09-04T14:38:46.233346Z",
"updated_at": "2022-09-04T14:38:46.233366Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.784041 0.319975 0.219789\n1.719777 4.491322 0.240225\n0.485995 0.116446 17.607443\nCd H C O\n1 20 12 4\ndirect\n0.618679 0.013553 0.151592 Cd\n0.065778 0.778514 0.491713 H\n0.359768 0.305879 0.411267 H\n0.303660 0.212004 0.954601 H\n0.755232 0.181240 0.835170 H\n0.170265 0.248747 0.811438 H\n0.623408 0.222809 0.694046 H\n0.038187 0.290777 0.670205 H\n0.491127 0.264389 0.552810 H\n0.906112 0.332203 0.529070 H\n0.905543 0.126069 0.974531 H\n0.775154 0.372382 0.387817 H\n0.461614 0.655027 0.915464 H\n-0.122947 0.721348 0.891901 H\n0.329844 0.695360 0.774212 H\n0.744882 0.763049 0.750409 H\n0.197401 0.736650 0.633020 H\n0.612074 0.804806 0.609219 H\n0.933306 0.815259 0.348520 H\n0.331506 0.901114 0.328648 H\n0.480692 0.846279 0.468080 H\n0.907793 0.473429 0.042722 C\n-0.016461 0.321003 0.966522 C\n0.778434 0.537335 0.900453 C\n0.852847 0.366427 0.826240 C\n0.647191 0.577959 0.759380 C\n0.720830 0.408050 0.685045 C\n0.458251 0.489978 0.402756 C\n0.588718 0.449539 0.543861 C\n0.383266 0.660978 0.476973 C\n0.253458 0.706204 0.336648 C\n0.329455 0.553682 0.260457 C\n0.514783 0.619483 0.618200 C\n0.980471 0.302574 0.104099 O\n0.256914 0.724474 0.199069 O\n0.458203 0.261873 0.260684 O\n0.779068 0.765230 0.042507 O\n",
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{
"id": "jvasp-111957",
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"structure_string": "Li4 Ni3 Bi1 O8\n1.0\n5.213493 -0.020475 2.952252\n1.711425 4.924626 2.952252\n-0.028912 -0.020475 5.991283\nLi Ni Bi O\n4 3 1 8\ndirect\n0.000000 0.500000 -0.000001 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.500001 0.499999 0.499999 Li\n0.000001 0.500000 0.499999 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 -0.000001 0.500000 Ni\n0.000000 0.000000 0.000000 Bi\n0.252331 0.739065 0.252329 O\n0.252331 0.252329 0.739064 O\n0.739065 0.252329 0.252330 O\n0.735593 0.735591 0.735591 O\n0.264408 0.264407 0.264407 O\n0.260936 0.747669 0.747669 O\n0.747670 0.747669 0.260935 O\n0.747670 0.260934 0.747669 O\n",
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{
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"structure_string": "Er1 Ti1 Fe11 C1\n1.0\n4.427075 0.000000 -1.780403\n2.226495 5.986895 -0.857982\n0.020326 0.005277 6.444835\nEr Ti Fe C\n1 1 11 1\ndirect\n0.008189 0.991810 0.008190 Er\n0.631997 0.368004 0.631997 Ti\n0.725205 0.774796 0.225205 Fe\n0.276899 0.223102 0.776898 Fe\n0.497957 0.781516 0.777429 Fe\n0.497957 0.222572 0.218485 Fe\n0.501089 0.997543 0.500101 Fe\n0.001469 0.997543 0.500101 Fe\n0.501089 0.499899 0.002458 Fe\n0.001470 0.499899 0.002458 Fe\n0.354978 0.645022 0.354979 Fe\n0.000140 0.357290 0.357571 Fe\n0.000140 0.642430 0.642710 Fe\n0.501416 0.998584 0.001418 C\n",
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{
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"updated_at": "2022-09-04T14:38:46.219512Z",
"structure_string": "U1 Si2 Ru1 Rh1\n1.0\n3.825365 -0.005950 -4.238848\n-0.569950 3.782672 -4.238848\n0.005128 0.005950 5.709749\nU Si Ru Rh\n1 2 1 1\ndirect\n0.000000 0.000000 0.000000 U\n0.622158 0.622158 -0.000001 Si\n0.377841 0.377841 -0.000001 Si\n0.749999 0.250000 0.499999 Ru\n0.250000 0.750000 0.499999 Rh\n",
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},
{
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"created_at": "2022-09-04T14:38:35.451452Z",
"updated_at": "2022-09-04T14:38:35.451479Z",
"structure_string": "Ba6 Na2 Ir4 O18\n1.0\n2.954374 -5.117126 0.000000\n2.954374 5.117126 -0.000000\n-0.000000 -0.000000 14.575988\nBa Na Ir O\n6 2 4 18\ndirect\n0.333332 0.666667 0.084028 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333332 0.584028 Ba\n0.666667 0.333332 0.915972 Ba\n0.000000 0.000000 0.750000 Ba\n0.333332 0.666667 0.415972 Ba\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.666667 0.333332 0.161268 Ir\n0.666667 0.333332 0.338732 Ir\n0.333332 0.666667 0.838732 Ir\n0.333332 0.666667 0.661268 Ir\n0.489659 0.979320 0.750000 O\n0.510340 0.020679 0.250000 O\n0.510340 0.489659 0.250000 O\n0.020679 0.510340 0.750000 O\n0.643215 0.821607 0.588184 O\n0.821607 0.178391 0.088184 O\n0.821607 0.643215 0.088184 O\n0.178392 0.356784 0.588184 O\n0.178392 0.356784 0.911817 O\n0.356784 0.178392 0.411816 O\n0.821607 0.178391 0.411816 O\n0.356784 0.178392 0.088184 O\n0.821607 0.643215 0.411816 O\n0.489659 0.510340 0.750000 O\n0.643215 0.821607 0.911817 O\n0.178391 0.821607 0.911817 O\n0.178391 0.821607 0.588184 O\n0.979320 0.489659 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:38:41.947076Z",
"updated_at": "2022-09-04T14:38:41.947103Z",
"structure_string": "Sr3 Nb1 Co1 O7\n1.0\n3.909865 -0.004686 0.703412\n-0.124722 3.904911 0.719673\n0.109918 0.069515 10.607183\nSr Nb Co O\n3 1 1 7\ndirect\n0.308139 0.308086 0.383838 Sr\n0.678495 0.678530 0.642928 Sr\n0.515588 0.515632 0.968722 Sr\n0.905542 0.905485 0.189039 Nb\n0.100046 0.100081 0.799822 Co\n0.595146 0.095181 0.809624 O\n0.095126 0.595179 0.809624 O\n0.401555 0.901512 0.197000 O\n0.901604 0.401507 0.196998 O\n0.000790 0.000794 -0.001588 O\n0.193605 0.193642 0.612694 O\n0.804376 0.804356 0.391294 O\n",
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{
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"created_at": "2022-09-04T14:38:35.487023Z",
"updated_at": "2022-09-04T14:38:35.487039Z",
"structure_string": "Li2 In2 Mo4 O16\n1.0\n5.028899 0.000223 -0.083305\n-0.147688 7.389044 -1.410171\n0.000635 -0.019257 7.523828\nLi In Mo O\n2 2 4 16\ndirect\n0.750000 0.584705 0.415294 Li\n0.249999 0.415293 0.584706 Li\n0.250000 0.907525 0.092474 In\n0.749999 0.092474 0.907525 In\n0.249555 0.887776 0.572731 Mo\n0.250444 0.427269 0.112223 Mo\n0.750444 0.112222 0.427268 Mo\n0.749555 0.572730 0.887777 Mo\n0.043184 0.443972 0.831109 O\n0.956815 0.556026 0.168891 O\n0.543185 0.831108 0.443973 O\n0.567417 0.348208 0.947789 O\n0.932582 0.052211 0.651791 O\n0.432582 0.651791 0.052211 O\n0.067417 0.947788 0.348209 O\n0.409384 0.435869 0.318061 O\n0.612372 0.059558 0.188697 O\n0.112372 0.188698 0.059559 O\n0.387627 0.940440 0.811302 O\n0.909384 0.318061 0.435869 O\n0.590615 0.564130 0.681939 O\n0.456814 0.168891 0.556027 O\n0.090615 0.681938 0.564131 O\n0.887627 0.811301 0.940441 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"In",
"Mo",
"O"
],
"chemical_system": "In-Li-Mo-O",
"density": 5.2487191053397115,
"density_atomic": 0.08588608021655997,
"volume": 279.43992716263796,
"volume_molar": 7.011777397239806,
"formula_full": "Li2 In2 Mo4 O16",
"formula_reduced": "LiIn(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.0208941475000004,
"spacegroup": 15
}
]
}