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{
"id": "jvasp-111972",
"created_at": "2022-09-04T14:38:28.445397Z",
"updated_at": "2022-09-04T14:38:28.445424Z",
"structure_string": "Li4 Mn2 P4 O16\n1.0\n9.904947 0.026929 0.125222\n0.008564 5.680759 0.164063\n-0.013456 0.017880 4.677858\nLi Mn P O\n4 2 4 16\ndirect\n-0.000000 -0.000000 0.000000 Li\n0.230582 0.750042 0.465294 Li\n0.500000 0.500000 0.500000 Li\n0.769417 0.249958 0.534706 Li\n0.278774 0.255304 0.988553 Mn\n0.721225 0.744697 0.011446 Mn\n0.898462 0.745662 0.587349 P\n0.588814 0.242540 0.067171 P\n0.101537 0.254338 0.412650 P\n0.411185 0.757461 0.932828 P\n0.559327 0.748681 0.802202 O\n0.822711 0.952697 0.750604 O\n0.816557 0.542717 0.746440 O\n0.659710 0.458673 0.214059 O\n0.661110 0.020756 0.202984 O\n0.591751 0.258331 0.748076 O\n0.440672 0.251320 0.197798 O\n0.177289 0.047303 0.249396 O\n0.340290 0.541327 0.785940 O\n0.338889 0.979244 0.797015 O\n0.183443 0.457283 0.253560 O\n0.876605 0.753444 0.259983 O\n0.123394 0.246556 0.740017 O\n0.045797 0.756525 0.658736 O\n0.408249 0.741669 0.251924 O\n0.954203 0.243476 0.341264 O\n",
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"formula_full": "Li4 Mn2 P4 O16",
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{
"id": "jvasp-117794",
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"structure_string": "I1 Br2\n1.0\n4.419183 -0.551685 0.007592\n0.866123 -5.682551 -0.155735\n0.252566 -0.348461 -4.176311\nI Br\n1 2\ndirect\n0.965810 0.047791 0.067868 I\n0.286675 0.353290 0.782241 Br\n0.644992 0.742317 0.353464 Br\n",
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{
"id": "jvasp-9343",
"created_at": "2022-09-04T14:38:28.634358Z",
"updated_at": "2022-09-04T14:38:28.634385Z",
"structure_string": "V1 W2 O8\n1.0\n4.866843 0.003641 0.114325\n-1.295792 4.956113 -0.036382\n-0.017386 -2.336990 5.991852\nV W O\n1 2 8\ndirect\n0.975161 0.100152 0.223981 V\n0.712179 0.631668 0.417530 W\n0.237477 0.567808 0.028722 W\n0.619841 0.843191 0.667840 O\n0.848856 0.358495 0.478201 O\n0.606341 0.815725 0.188951 O\n0.882770 0.326180 0.067215 O\n0.101294 0.840496 0.968078 O\n0.330011 0.356346 0.778512 O\n0.343463 0.383203 0.257483 O\n0.067554 0.873349 0.379122 O\n",
"nsites": 11,
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"density_atomic": 0.07612576027535088,
"volume": 144.49773585462293,
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"formula_full": "V1 W2 O8",
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{
"id": "jvasp-24320",
"created_at": "2022-09-04T14:38:28.642363Z",
"updated_at": "2022-09-04T14:38:28.642388Z",
"structure_string": "Ba2 Ru7 O18\n1.0\n6.793776 0.004341 -0.007076\n-3.103582 6.463235 -0.000196\n-0.618135 -0.788338 7.507029\nBa Ru O\n2 7 18\ndirect\n0.317766 0.685540 0.623920 Ba\n0.682235 0.314458 0.376079 Ba\n0.825576 0.619230 0.800746 Ru\n0.000000 -0.000000 0.500000 Ru\n0.613752 0.724931 0.115493 Ru\n0.174425 0.380768 0.199253 Ru\n0.800611 0.125306 0.815383 Ru\n0.386249 0.275068 0.884506 Ru\n0.199390 0.874693 0.184616 Ru\n0.081624 0.269715 0.419088 O\n0.508786 0.089276 0.834436 O\n0.084774 0.767045 0.949831 O\n0.904943 0.869272 0.249378 O\n0.093833 0.599776 0.269437 O\n0.724579 0.000128 0.570249 O\n0.095058 0.130727 0.750621 O\n0.677313 0.487700 0.015111 O\n0.491215 0.910723 0.165563 O\n0.714941 0.832341 0.885318 O\n0.906168 0.400223 0.730562 O\n0.275422 0.999870 0.429750 O\n0.474573 0.558114 0.306295 O\n0.322688 0.512298 0.984888 O\n0.285060 0.167657 0.114681 O\n0.918377 0.730284 0.580911 O\n0.915227 0.232954 0.050168 O\n0.525428 0.441885 0.693704 O\n",
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"elements": [
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"volume": 329.68643098795934,
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{
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"created_at": "2022-09-04T14:38:28.634512Z",
"updated_at": "2022-09-04T14:38:28.634527Z",
"structure_string": "Rb2 U3 I4 O20\n1.0\n7.056271 -0.046775 0.026709\n-0.362603 7.841717 -0.058136\n-2.322832 -0.159809 8.778012\nRb U I O\n2 3 4 20\ndirect\n0.236982 0.575105 0.859384 Rb\n0.763018 0.424896 0.140615 Rb\n0.548780 0.925071 0.198268 U\n0.451220 0.074929 0.801732 U\n0.000000 0.000000 0.000000 U\n0.302027 0.347046 0.431586 I\n0.873009 0.190747 0.612071 I\n0.126991 0.809253 0.387929 I\n0.697973 0.652955 0.568413 I\n0.486188 0.299006 0.871030 O\n0.570629 0.824464 0.449539 O\n0.888230 0.887073 0.285374 O\n0.953219 0.723915 0.567138 O\n0.115333 0.605425 0.290422 O\n0.415015 0.853450 0.724668 O\n0.884668 0.394576 0.709577 O\n0.052487 0.227188 0.056921 O\n0.353417 0.517490 0.577646 O\n0.429371 0.175537 0.550460 O\n0.308792 0.984720 0.986187 O\n0.691208 0.015281 0.013813 O\n0.770481 0.063549 0.754140 O\n0.229519 0.936452 0.245860 O\n0.646583 0.482511 0.422353 O\n0.046782 0.276086 0.432861 O\n0.584986 0.146551 0.275332 O\n0.513812 0.700995 0.128969 O\n0.111771 0.112928 0.714626 O\n0.947514 0.772813 0.943078 O\n",
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"elements": [
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"density_atomic": 0.05967280850855277,
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"formula_full": "Rb2 U3 I4 O20",
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{
"id": "jvasp-21908",
"created_at": "2022-09-04T14:38:28.804724Z",
"updated_at": "2022-09-04T14:38:28.804754Z",
"structure_string": "Nd4 B4 O12\n1.0\n6.312765 -0.116882 -0.202045\n-1.999625 6.286765 -0.043790\n-1.939403 -1.029451 6.243841\nNd B O\n4 4 12\ndirect\n0.432152 0.808587 0.211284 Nd\n0.567850 0.191414 0.788717 Nd\n0.072852 0.276594 0.358681 Nd\n0.927151 0.723408 0.641320 Nd\n0.505888 0.278268 0.278126 B\n0.494114 0.721733 0.721875 B\n0.969961 0.756834 0.207210 B\n0.030041 0.243168 0.792791 B\n0.382536 0.129745 0.381365 O\n0.617467 0.870257 0.618636 O\n0.989707 0.242451 0.983218 O\n0.010296 0.757550 0.016782 O\n0.628445 0.200590 0.170295 O\n0.493269 0.480704 0.285658 O\n0.852025 0.874479 0.277825 O\n0.147978 0.125523 0.722175 O\n0.914466 0.351780 0.643625 O\n0.506734 0.519297 0.714343 O\n0.371558 0.799411 0.829705 O\n0.085536 0.648221 0.356375 O\n",
"nsites": 20,
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{
"id": "jvasp-119265",
"created_at": "2022-09-04T14:38:28.838754Z",
"updated_at": "2022-09-04T14:38:28.838776Z",
"structure_string": "Li6 Ni4 Sn2 O12\n1.0\n5.873405 0.002175 1.361734\n3.240652 5.799416 -0.597930\n0.000067 0.054989 6.658022\nLi Ni Sn O\n6 4 2 12\ndirect\n0.750220 0.833392 0.335060 Li\n0.249779 0.833279 0.331609 Li\n0.753466 0.500009 0.974805 Li\n0.243256 0.525991 0.981061 Li\n0.756740 0.140679 0.685605 Li\n0.246525 0.166658 0.691860 Li\n0.510563 0.984298 0.993158 Ni\n0.489438 0.682370 0.673508 Ni\n0.005651 0.990377 0.994001 Ni\n0.994349 0.676292 0.672665 Ni\n0.000000 0.333334 0.333333 Sn\n0.500002 0.333333 0.333332 Sn\n0.864748 0.095906 0.351027 O\n0.647976 0.229454 0.006755 O\n0.121245 0.225521 0.006405 O\n0.878758 0.441147 0.660260 O\n0.352024 0.437216 0.659910 O\n0.646937 0.895431 0.675084 O\n0.122147 0.893959 0.669230 O\n0.877852 0.772711 -0.002564 O\n0.353066 0.771236 0.991581 O\n0.628365 0.578036 0.330468 O\n0.135251 0.570765 0.315639 O\n0.371634 0.088633 0.336198 O\n",
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{
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"created_at": "2022-09-04T14:38:28.821957Z",
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"structure_string": "Mg2 Fe2 F10\n1.0\n4.988990 -0.477777 1.266405\n-1.694842 4.863860 1.513334\n0.754158 -0.606519 7.460903\nMg Fe F\n2 2 10\ndirect\n0.697221 0.475133 0.769453 Mg\n0.306841 0.527929 0.228766 Mg\n0.002029 0.001538 -0.000894 Fe\n0.502030 0.001512 0.499108 Fe\n0.624841 0.864779 0.258296 F\n0.379220 0.138254 0.739938 F\n0.465875 0.295203 0.343281 F\n0.158410 0.780906 0.121369 F\n0.256703 0.317030 0.038667 F\n0.902260 0.264752 0.438672 F\n0.747306 0.686040 -0.040440 F\n0.101787 0.738300 0.559551 F\n0.845567 0.222125 0.876885 F\n0.538140 0.707800 0.654943 F\n",
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{
"id": "jvasp-10870",
"created_at": "2022-09-04T14:38:29.216900Z",
"updated_at": "2022-09-04T14:38:29.216927Z",
"structure_string": "Li8 Si2 O8\n1.0\n5.022365 0.004164 0.000936\n1.858880 4.669313 -0.004312\n2.453927 0.045953 7.100265\nLi Si O\n8 2 8\ndirect\n0.762661 0.735057 0.006199 Li\n0.237341 0.264941 0.993802 Li\n0.510215 0.761908 0.445219 Li\n0.489788 0.238090 0.554782 Li\n0.080741 0.250524 0.408382 Li\n0.919262 0.749474 0.591618 Li\n0.610817 0.212758 0.194472 Li\n0.389185 0.787240 0.805529 Li\n0.158775 0.782347 0.235629 Si\n0.841227 0.217650 0.764371 Si\n0.637971 0.010257 0.806431 O\n0.362031 0.989741 0.193569 O\n0.301041 0.518639 0.374073 O\n0.698961 0.481359 0.625927 O\n0.817168 0.969108 0.369313 O\n0.182834 0.030890 0.630688 O\n0.151520 0.665056 0.044525 O\n0.848482 0.334942 0.955475 O\n",
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{
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"created_at": "2022-09-04T14:38:28.922773Z",
"updated_at": "2022-09-04T14:38:28.922804Z",
"structure_string": "Sr2 Bi4 B8 O20\n1.0\n6.833038 -0.070467 -0.020554\n-1.482924 6.632921 -0.052633\n-3.213245 -1.697588 9.218609\nSr Bi B O\n2 4 8 20\ndirect\n0.035620 0.842190 0.167529 Sr\n0.964381 0.157810 0.832472 Sr\n0.727121 0.632552 0.666709 Bi\n0.272879 0.367447 0.333292 Bi\n0.701278 0.028985 0.403532 Bi\n0.298722 0.971015 0.596469 Bi\n0.590916 0.264007 0.903575 B\n0.799735 0.287800 0.171277 B\n0.409085 0.735992 0.096426 B\n0.200265 0.712199 0.828724 B\n0.844958 0.595787 0.368950 B\n0.602591 0.791680 0.930299 B\n0.397409 0.208320 0.069702 B\n0.155043 0.404213 0.631051 B\n0.885845 0.506609 0.249741 O\n0.924290 0.808578 0.402571 O\n0.062198 0.829979 0.753160 O\n0.261877 0.516243 0.556200 O\n0.114155 0.493390 0.750259 O\n0.788801 0.818893 0.906443 O\n0.582785 0.246969 0.763782 O\n0.937802 0.170020 0.246841 O\n0.738123 0.483757 0.443801 O\n0.598307 0.752153 0.065747 O\n0.783613 0.288090 0.016291 O\n0.211200 0.181107 0.093558 O\n0.358056 0.100818 0.408899 O\n0.582815 0.198213 0.173264 O\n0.417186 0.801786 0.826737 O\n0.417216 0.753031 0.236219 O\n0.641944 0.899181 0.591101 O\n0.075711 0.191421 0.597430 O\n0.216387 0.711909 0.983710 O\n0.401693 0.247847 0.934254 O\n",
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"formula_full": "Sr2 Bi4 B8 O20",
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{
"id": "jvasp-52212",
"created_at": "2022-09-04T14:38:28.927868Z",
"updated_at": "2022-09-04T14:38:28.927906Z",
"structure_string": "Li4 Cu1 P2 O8\n1.0\n4.659541 0.181329 -0.097637\n-1.115975 5.619771 0.122584\n-0.533465 -0.775219 5.730939\nLi Cu P O\n4 1 2 8\ndirect\n0.179110 0.270364 0.596890 Li\n0.213063 0.512677 0.168466 Li\n0.786937 0.487323 0.831533 Li\n0.820890 0.729636 0.403108 Li\n0.000000 0.000000 0.000000 Cu\n0.368075 0.777049 0.709479 P\n0.631924 0.222951 0.290520 P\n0.237901 0.582249 0.854815 O\n0.251461 0.704315 0.450838 O\n0.289336 0.202405 0.260943 O\n0.283722 0.022815 0.788137 O\n0.716278 0.977185 0.211862 O\n0.710664 0.797595 0.739056 O\n0.748539 0.295685 0.549161 O\n0.762099 0.417751 0.145184 O\n",
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"formula_full": "Li4 Cu1 P2 O8",
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{
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"created_at": "2022-09-04T14:38:29.042955Z",
"updated_at": "2022-09-04T14:38:29.042990Z",
"structure_string": "Rb4 U2 Si8 O24\n1.0\n-6.878943 0.071499 -0.003927\n1.775297 8.012948 -0.013216\n-0.209584 -3.231670 -10.785711\nRb U Si O\n4 2 8 24\ndirect\n0.194061 0.298069 0.991157 Rb\n0.830862 0.743663 0.655243 Rb\n0.805937 0.701931 0.008844 Rb\n0.169137 0.256338 0.344758 Rb\n0.322392 0.713242 0.831201 U\n0.677607 0.286759 0.168800 U\n0.618719 0.131231 0.830651 Si\n0.700325 0.250321 0.482713 Si\n0.964935 0.325113 0.711020 Si\n0.678043 0.861163 0.380325 Si\n0.381280 0.868769 0.169350 Si\n0.321956 0.138838 0.619676 Si\n0.299673 0.749679 0.517288 Si\n0.035064 0.674888 0.288981 Si\n0.629269 0.264047 0.968452 O\n0.504570 0.568528 0.800095 O\n0.146327 0.865764 0.864746 O\n0.168278 0.628426 0.390694 O\n0.853672 0.134236 0.135254 O\n0.534438 0.797835 0.483667 O\n0.728184 0.345767 0.375958 O\n0.830182 0.168854 0.760237 O\n0.440614 0.167287 0.749538 O\n0.145276 0.244889 0.635486 O\n0.781505 0.067125 0.439844 O\n0.577184 0.927825 0.826884 O\n0.831720 0.371575 0.609306 O\n0.854722 0.755112 0.364515 O\n0.465560 0.202166 0.516334 O\n0.370729 0.735953 0.031549 O\n0.495429 0.431473 0.199905 O\n0.169816 0.831146 0.239764 O\n0.948795 0.505018 0.176193 O\n0.422815 0.072176 0.173116 O\n0.559384 0.832713 0.250462 O\n0.051204 0.494983 0.823808 O\n0.218493 0.932876 0.560156 O\n0.271815 0.654233 0.624043 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Rb",
"U",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-U",
"density": 3.973409363886416,
"density_atomic": 0.06373764463605174,
"volume": 596.1939795074601,
"volume_molar": 9.448326486469684,
"formula_full": "Rb4 U2 Si8 O24",
"formula_reduced": "Rb2U(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 2.869421178947368,
"spacegroup": 2
}
]
}