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{
"id": "jvasp-10297",
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"structure_string": "K2 Zr1 B2 O6\n1.0\n4.839829 -0.028782 4.409628\n1.930016 4.438447 4.409628\n-0.044187 -0.028782 6.547276\nK Zr B O\n2 1 2 6\ndirect\n0.789768 0.789770 0.789768 K\n0.210232 0.210232 0.210232 K\n0.000000 0.000000 0.000000 Zr\n0.595106 0.595108 0.595107 B\n0.404893 0.404894 0.404893 B\n0.744739 0.295034 0.744740 O\n0.255260 0.255261 0.704967 O\n0.704967 0.255261 0.255261 O\n0.255261 0.704967 0.255260 O\n0.744739 0.744740 0.295033 O\n0.295033 0.744740 0.744739 O\n",
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{
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"structure_string": "Nd6 U2 Cl6 O12\n1.0\n4.704731 -8.148833 0.000000\n4.704731 8.148833 -0.000000\n-0.000000 -0.000000 5.568289\nNd U Cl O\n6 2 6 12\ndirect\n0.596021 0.908064 0.750000 Nd\n0.403979 0.091936 0.250000 Nd\n0.091936 0.687957 0.750000 Nd\n0.312043 0.403979 0.750000 Nd\n0.687957 0.596021 0.250000 Nd\n0.908064 0.312043 0.250000 Nd\n0.666667 0.333333 0.750000 U\n0.333333 0.666667 0.250000 U\n0.812342 0.753384 0.750000 Cl\n0.058958 0.812342 0.250000 Cl\n0.753384 0.941042 0.250000 Cl\n0.941042 0.187658 0.750000 Cl\n0.187658 0.246616 0.250000 Cl\n0.246616 0.058958 0.750000 Cl\n0.515046 0.364510 0.504641 O\n0.635490 0.150536 0.504641 O\n0.150536 0.515046 0.004641 O\n0.515046 0.364510 0.995359 O\n0.849464 0.484954 0.995359 O\n0.364510 0.849464 0.004641 O\n0.484954 0.635490 0.495359 O\n0.364510 0.849464 0.495359 O\n0.484954 0.635490 0.004641 O\n0.849464 0.484954 0.504641 O\n0.150536 0.515046 0.495359 O\n0.635490 0.150536 0.995359 O\n",
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{
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"structure_string": "Mg4 Bi2 P2 O12\n1.0\n5.325204 -0.000000 -0.000000\n0.000000 6.565616 -2.858914\n-0.000000 -0.009563 7.161047\nMg Bi P O\n4 2 2 12\ndirect\n0.250000 0.900613 0.708842 Mg\n0.250000 0.291160 0.099388 Mg\n0.749999 0.099388 0.291160 Mg\n0.749999 0.708841 0.900613 Mg\n0.749999 0.599007 0.400994 Bi\n0.250000 0.400994 0.599007 Bi\n0.250000 0.802274 0.197727 P\n0.749999 0.197727 0.802274 P\n0.749999 0.431553 0.893779 O\n0.007539 0.876350 0.123653 O\n0.500000 0.673109 0.673109 O\n0.000000 0.673109 0.673109 O\n0.250000 0.568448 0.106222 O\n0.507539 0.123652 0.876350 O\n0.749999 0.106222 0.568448 O\n0.250000 0.893779 0.431553 O\n0.992460 0.123652 0.876350 O\n0.000000 0.326892 0.326892 O\n0.500000 0.326892 0.326892 O\n0.492461 0.876350 0.123653 O\n",
"nsites": 20,
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{
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"created_at": "2022-09-04T14:37:33.975890Z",
"updated_at": "2022-09-04T14:37:33.975922Z",
"structure_string": "Cd2 Fe1 C6 N6\n1.0\n3.161556 -5.475975 0.000000\n3.161556 5.475975 -0.000000\n-0.000000 0.000000 6.377010\nCd Fe C N\n2 1 6 6\ndirect\n0.333334 0.666668 0.500144 Cd\n0.666668 0.333334 0.499856 Cd\n0.000000 0.000000 0.000000 Fe\n0.236467 -0.000078 0.175674 C\n0.763457 0.763535 0.175674 C\n0.763534 0.000078 0.824326 C\n0.000078 0.236544 0.175674 C\n0.236544 0.236467 0.824326 C\n-0.000078 0.763457 0.824326 C\n0.377960 0.999913 0.296760 N\n0.621954 0.622041 0.296760 N\n0.000088 0.378048 0.296760 N\n0.999914 0.621954 0.703240 N\n0.378048 0.377960 0.703240 N\n0.622041 0.000088 0.703240 N\n",
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{
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"created_at": "2022-09-04T14:37:19.631578Z",
"updated_at": "2022-09-04T14:37:19.631602Z",
"structure_string": "Mg4 Ta2 Nb4 O16\n1.0\n5.216039 -0.003343 -0.004844\n-0.171398 5.966173 -0.004190\n-0.599259 -2.424944 9.664959\nMg Ta Nb O\n4 2 4 16\ndirect\n0.765528 0.418820 0.552342 Mg\n0.746926 0.861177 0.462062 Mg\n0.233399 0.583649 0.449207 Mg\n0.252216 0.141922 0.539795 Mg\n0.753107 0.655771 0.991153 Ta\n0.243062 0.348054 0.008843 Ta\n0.279759 0.991452 0.233400 Nb\n0.281120 0.755346 0.753598 Nb\n0.717883 0.248359 0.247642 Nb\n0.718352 0.010139 0.767986 Nb\n0.427092 0.298902 0.382353 O\n0.866553 0.546596 0.384408 O\n0.619836 0.157989 0.618386 O\n0.132217 0.456159 0.616596 O\n0.378844 0.844253 0.382598 O\n0.065123 0.922152 0.631649 O\n0.093762 0.673389 0.103202 O\n0.938194 0.799424 0.866161 O\n0.902573 0.330059 0.897852 O\n0.587279 0.451279 0.114536 O\n0.606094 0.912677 0.114092 O\n0.933087 0.080202 0.368799 O\n0.390691 0.091143 0.886987 O\n0.062274 0.203510 0.135353 O\n0.409200 0.550744 0.886430 O\n0.571948 0.703298 0.618680 O\n",
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"formula_full": "Mg4 Ta2 Nb4 O16",
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{
"id": "jvasp-49730",
"created_at": "2022-09-04T14:37:19.604329Z",
"updated_at": "2022-09-04T14:37:19.604357Z",
"structure_string": "Ca4 Co2 Si4 O14\n1.0\n7.850633 -0.000000 -0.000000\n0.000000 7.850633 -0.000000\n0.000000 0.000000 5.032264\nCa Co Si O\n4 2 4 14\ndirect\n0.167905 0.332095 0.497746 Ca\n0.832095 0.667905 0.497746 Ca\n0.667905 0.167905 0.502253 Ca\n0.332095 0.832095 0.502253 Ca\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.858510 0.358510 0.933938 Si\n0.641489 0.858510 0.066061 Si\n0.358510 0.141490 0.066061 Si\n0.141490 0.641489 0.933938 Si\n0.000000 0.500000 0.816136 O\n0.500000 0.000000 0.183863 O\n0.642030 0.857969 0.745489 O\n0.857969 0.357969 0.254510 O\n0.082407 0.815420 0.776360 O\n0.184579 0.082407 0.223639 O\n0.315421 0.582407 0.776360 O\n0.917593 0.184579 0.776360 O\n0.582407 0.684579 0.223639 O\n0.417593 0.315421 0.223639 O\n0.357969 0.142031 0.745489 O\n0.684579 0.417593 0.776360 O\n0.815420 0.917593 0.223639 O\n0.142031 0.642030 0.254510 O\n",
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{
"id": "jvasp-40696",
"created_at": "2022-09-04T14:37:19.709700Z",
"updated_at": "2022-09-04T14:37:19.709723Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.499150 0.000000 0.000000\n0.000000 7.401838 0.000000\n0.000000 0.000000 7.995618\nLi Mn P O\n4 4 4 16\ndirect\n0.363534 0.487738 0.234997 Li\n0.363534 0.987738 0.265003 Li\n0.863534 0.012262 0.734997 Li\n0.863534 0.512262 0.765003 Li\n0.981114 0.791162 0.073720 Mn\n0.981114 0.291162 0.426280 Mn\n0.481114 0.708839 0.573720 Mn\n0.481114 0.208839 0.926280 Mn\n0.500095 0.753220 0.958113 P\n0.500095 0.253220 0.541887 P\n0.000095 0.746780 0.458113 P\n0.000095 0.246780 0.041887 P\n0.618335 0.945526 0.944389 O\n0.330352 0.714904 0.809583 O\n0.330352 0.214903 0.690418 O\n0.618335 0.445526 0.555611 O\n0.853166 0.761515 0.624711 O\n0.722766 0.123569 0.537377 O\n0.222766 0.876432 0.462623 O\n0.353166 0.738486 0.124711 O\n0.118335 0.554474 0.444389 O\n0.830352 0.785097 0.309583 O\n0.830352 0.285097 0.190417 O\n0.118335 0.054474 0.055611 O\n0.853166 0.261515 0.875289 O\n0.222766 0.376431 0.037377 O\n0.353166 0.238485 0.375289 O\n0.722766 0.623569 0.962623 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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{
"id": "jvasp-21422",
"created_at": "2022-09-04T14:37:10.815504Z",
"updated_at": "2022-09-04T14:37:10.815527Z",
"structure_string": "Ba2 Ca1 Os1 O6\n1.0\n5.161389 0.000000 2.979930\n1.720463 4.866204 2.979930\n-0.000000 -0.000000 5.959859\nBa Ca Os O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.749999 0.750001 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Os\n0.230644 0.769356 0.769357 O\n0.230644 0.769356 0.230644 O\n0.769356 0.230644 0.769357 O\n0.230644 0.230644 0.769357 O\n0.769356 0.230644 0.230644 O\n0.769356 0.769356 0.230644 O\n",
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{
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"created_at": "2022-09-04T14:37:06.734077Z",
"updated_at": "2022-09-04T14:37:06.734102Z",
"structure_string": "Co2 Sb4 Br4 O6\n1.0\n5.255174 -0.022902 0.030896\n0.992398 8.015466 0.061895\n1.123839 0.250242 7.875437\nCo Sb Br O\n2 4 4 6\ndirect\n0.528607 0.286518 0.483170 Co\n0.471392 0.713482 0.516830 Co\n0.100580 0.033715 0.299423 Sb\n0.073935 0.481887 0.291736 Sb\n0.899419 0.966285 0.700577 Sb\n0.926065 0.518113 0.708264 Sb\n0.649150 0.788383 0.213056 Br\n0.350849 0.211617 0.786945 Br\n0.752465 0.305424 0.124004 Br\n0.247535 0.694577 0.875997 Br\n0.216653 0.914011 0.517692 O\n0.770059 0.752700 0.637586 O\n0.765295 0.465805 0.484864 O\n0.234705 0.534195 0.515137 O\n0.783346 0.085989 0.482308 O\n0.229941 0.247301 0.362414 O\n",
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"formula_full": "Co2 Sb4 Br4 O6",
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{
"id": "jvasp-58508",
"created_at": "2022-09-04T14:37:27.964678Z",
"updated_at": "2022-09-04T14:37:27.964704Z",
"structure_string": "Ba2 Tl2 Cu2 O8\n1.0\n3.686763 -0.000000 -0.477857\n-0.061937 3.686243 -0.477857\n0.214767 0.218406 16.117957\nBa Tl Cu O\n2 2 2 8\ndirect\n0.117802 0.117802 0.235604 Ba\n0.882197 0.882198 0.764396 Ba\n0.287418 0.287419 0.574836 Tl\n0.712581 0.712582 0.425164 Tl\n0.544151 0.544151 0.088303 Cu\n0.455849 0.455849 0.911697 Cu\n0.778491 0.778492 0.556983 O\n0.943231 0.443232 0.886463 O\n0.556769 0.056769 0.113537 O\n0.649053 0.649053 0.298106 O\n0.056769 0.556769 0.113537 O\n0.443230 0.943231 0.886463 O\n0.350946 0.350947 0.701894 O\n0.221508 0.221509 0.443018 O\n",
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{
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"created_at": "2022-09-04T14:37:19.644776Z",
"updated_at": "2022-09-04T14:37:19.644799Z",
"structure_string": "K1 Rb2 Ni1 F6\n1.0\n5.358134 0.000000 3.093521\n1.786044 5.051698 3.093521\n-0.000000 -0.000000 6.187041\nK Rb Ni F\n1 2 1 6\ndirect\n0.499999 0.500000 0.500000 K\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ni\n0.216369 0.783630 0.783630 F\n0.216369 0.783630 0.216370 F\n0.783629 0.216370 0.783630 F\n0.216370 0.216370 0.783630 F\n0.783629 0.216370 0.216370 F\n0.783629 0.783630 0.216370 F\n",
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"volume": 167.46881383361574,
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"formula_full": "K1 Rb2 Ni1 F6",
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},
{
"id": "jvasp-11785",
"created_at": "2022-09-04T14:37:10.331698Z",
"updated_at": "2022-09-04T14:37:10.331726Z",
"structure_string": "Li3 Mn3 B3 O9\n1.0\n4.095203 -7.093099 -0.000000\n4.095203 7.093099 -0.000000\n-0.000000 -0.000000 3.133130\nLi Mn B O\n3 3 3 9\ndirect\n0.285142 0.299776 0.500000 Li\n0.014632 0.714858 0.500000 Li\n0.700224 0.985367 0.500000 Li\n0.990181 0.360409 0.000000 Mn\n0.370228 0.009819 0.000000 Mn\n0.639590 0.629771 0.000000 Mn\n0.000000 0.000000 0.000000 B\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.748593 0.528501 0.500000 O\n0.424042 0.861828 0.500000 O\n0.138172 0.562214 0.500000 O\n0.437785 0.575957 0.500000 O\n0.080176 0.885038 0.000000 O\n0.114961 0.195137 0.000000 O\n0.804862 0.919823 0.000000 O\n0.779908 0.251406 0.500000 O\n0.471498 0.220091 0.500000 O\n",
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],
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"formula_full": "Li3 Mn3 B3 O9",
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}
]
}