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{
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"structure_string": "K8 Cr8 P8 O32 F8\n1.0\n6.343661 0.000000 0.000000\n0.000000 10.560044 0.000000\n0.000000 0.000000 12.748799\nK Cr P O F\n8 8 8 32 8\ndirect\n0.804154 0.192097 0.604725 K\n0.195846 0.692097 0.395276 K\n0.304154 0.692097 0.895276 K\n0.695846 0.192097 0.104724 K\n0.775056 0.945972 0.382145 K\n0.224944 0.445972 0.617855 K\n0.275056 0.445972 0.117855 K\n0.724944 0.945972 0.882145 K\n0.747311 0.499745 0.752697 Cr\n0.252689 -0.000255 0.247303 Cr\n0.000150 0.247999 0.886083 Cr\n0.500150 0.747998 0.613917 Cr\n0.499850 0.247999 0.386083 Cr\n0.247311 -0.000255 0.747303 Cr\n0.752689 0.499745 0.252697 Cr\n0.999850 0.747998 0.113917 Cr\n0.675105 0.498670 0.500004 P\n0.324895 0.998670 0.499997 P\n0.824895 0.498670 0.000003 P\n0.503392 0.748030 0.182144 P\n0.496608 0.248030 0.817856 P\n0.996608 0.748030 0.682144 P\n0.003392 0.248030 0.317856 P\n0.175105 0.998670 0.999997 P\n0.043410 0.861120 0.756672 O\n0.543410 0.361120 0.743328 O\n0.956590 0.361120 0.243328 O\n0.035865 0.877953 0.010158 O\n0.458014 0.134211 0.742508 O\n0.964135 0.377953 0.989842 O\n0.464135 0.877953 0.510158 O\n0.535865 0.377953 0.489842 O\n0.016937 0.110037 0.986952 O\n0.983063 0.610037 0.013048 O\n0.483063 0.110037 0.486952 O\n0.693484 0.775370 0.110035 O\n0.516937 0.610037 0.513048 O\n0.189769 0.717875 0.611566 O\n0.689769 0.217875 0.888435 O\n0.310231 0.717875 0.111566 O\n0.193485 0.275370 0.389965 O\n0.806515 0.775370 0.610035 O\n0.306515 0.275370 0.889965 O\n0.810231 0.217875 0.388435 O\n0.819935 0.518646 0.404258 O\n0.180065 0.018647 0.595742 O\n0.680065 0.518646 0.904258 O\n0.958014 0.634211 0.757492 O\n0.041986 0.134211 0.242508 O\n0.312916 0.982286 0.900604 O\n0.541986 0.634211 0.257492 O\n0.319935 0.018647 0.095742 O\n0.687084 0.482286 0.099396 O\n0.187084 0.982286 0.400604 O\n0.812916 0.482286 0.599397 O\n0.456590 0.861120 0.256672 O\n0.019197 0.119699 0.773079 F\n0.519197 0.619699 0.726921 F\n0.527924 0.373787 0.272444 F\n0.472075 0.873787 0.727556 F\n0.972075 0.373787 0.772444 F\n0.027925 0.873787 0.227556 F\n0.980803 0.619699 0.226921 F\n0.480803 0.119699 0.273079 F\n",
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{
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"structure_string": "Li2 Ti2 P2 O8 F2\n1.0\n5.195155 -0.010697 -0.004141\n-0.740733 5.348901 -0.008787\n-2.371341 -2.427678 6.554340\nLi Ti P O F\n2 2 2 8 2\ndirect\n0.261350 0.613264 0.182736 Li\n0.738649 0.386735 0.817264 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 -0.000000 0.500000 Ti\n0.319811 0.633668 0.765733 P\n0.680189 0.366331 0.234266 P\n0.370767 0.237941 0.082398 O\n0.681503 0.660515 0.335349 O\n0.318497 0.339484 0.664650 O\n0.763140 0.225592 0.389510 O\n0.629232 0.762057 0.917601 O\n0.236860 0.774406 0.610489 O\n0.874010 0.348287 0.109586 O\n0.125989 0.651712 0.890414 O\n0.139500 0.928516 0.267785 F\n0.860499 0.071483 0.732215 F\n",
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{
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"structure_string": "K2 Te2 H2 O2 F8\n1.0\n0.000000 4.963897 -0.060581\n6.666590 0.000000 0.000000\n0.000000 -2.116143 -7.285734\nK Te H O F\n2 2 2 2 8\ndirect\n0.656722 0.923352 0.299030 K\n0.343279 0.423352 0.700970 K\n0.945502 0.867467 0.832417 Te\n0.054499 0.367467 0.167583 Te\n0.744523 0.401535 0.372482 H\n0.255478 0.901535 0.627517 H\n0.930128 0.335497 0.386067 O\n0.069873 0.835497 0.613932 O\n0.898158 0.648649 0.161837 F\n0.666482 0.268217 0.038407 F\n0.421238 0.468540 0.361282 F\n0.578763 0.968540 0.638717 F\n0.844755 0.571743 0.775839 F\n0.101843 0.148649 0.838162 F\n0.155246 0.071743 0.224161 F\n0.333519 0.768217 0.961593 F\n",
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"structure_string": "Ba2 Be2 P2 O8 F2\n1.0\n4.896151 0.006448 -0.000967\n-0.003463 4.896649 -0.002405\n-2.410667 -2.412979 8.452581\nBa Be P O F\n2 2 2 8 2\ndirect\n0.003538 0.003057 0.000425 Ba\n0.752651 0.254037 0.500477 Ba\n0.167089 0.652714 0.336086 Be\n0.402346 0.417696 0.836080 Be\n0.582915 0.561341 0.165385 P\n0.310993 0.833538 0.665389 P\n0.838290 0.736319 0.298695 O\n0.604740 0.604636 0.005540 O\n0.996339 0.834312 0.659305 O\n0.303784 0.684219 0.196837 O\n0.354126 0.855218 0.505487 O\n0.583725 0.246680 0.159228 O\n0.434017 0.554537 0.696918 O\n0.486031 0.088976 0.798606 O\n0.175502 0.334650 0.347444 F\n0.084207 0.425989 0.847351 F\n",
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"structure_string": "Ca2 Mg2 P2 O8 F2\n1.0\n5.328606 -0.026101 1.242889\n-1.883318 4.984760 1.242889\n0.011472 0.016511 6.929326\nCa Mg P O F\n2 2 2 8 2\ndirect\n0.662468 0.337532 0.750001 Ca\n0.337532 0.662468 0.250000 Ca\n-0.000000 -0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.320739 0.679260 0.750001 P\n0.679261 0.320740 0.250000 P\n0.598442 0.742683 0.588233 O\n0.401558 0.257317 0.411768 O\n0.257317 0.401558 0.911768 O\n0.742683 0.598442 0.088232 O\n0.328827 0.890163 0.868828 O\n0.671173 0.109837 0.131173 O\n0.109836 0.671173 0.631174 O\n0.890164 0.328827 0.368827 O\n0.915552 0.084449 0.750000 F\n0.084448 0.915551 0.250000 F\n",
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{
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"created_at": "2022-09-04T14:38:05.201616Z",
"updated_at": "2022-09-04T14:38:05.201643Z",
"structure_string": "Rb2 Ba2 Si2 H2 O8\n1.0\n0.000000 5.940888 -0.024179\n8.175521 0.000000 0.000000\n0.000000 -2.849092 -5.297386\nRb Ba Si H O\n2 2 2 2 8\ndirect\n0.365541 0.229258 0.711683 Rb\n0.634461 0.729258 0.288318 Rb\n0.013470 0.484411 0.004912 Ba\n0.986531 0.984411 0.995089 Ba\n0.694809 0.245929 0.377653 Si\n0.305192 0.745928 0.622348 Si\n0.513292 0.009448 0.454748 H\n0.486709 0.509447 0.545253 H\n0.844463 0.241203 0.208919 O\n0.155538 0.741203 0.791082 O\n0.885914 0.236256 0.681703 O\n0.114088 0.736255 0.318298 O\n0.493011 0.399365 0.309684 O\n0.506990 0.899365 0.690317 O\n0.507795 0.071132 0.305247 O\n0.492206 0.571132 0.694754 O\n",
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"created_at": "2022-09-04T14:38:06.430017Z",
"updated_at": "2022-09-04T14:38:06.430045Z",
"structure_string": "K2 Ca2 Si2 H2 O8\n1.0\n0.000000 5.581167 0.014934\n7.470569 0.000000 0.000000\n0.000000 -2.703286 -4.941661\nK Ca Si H O\n2 2 2 2 8\ndirect\n0.356836 0.765507 0.721274 K\n0.643164 0.265507 0.278727 K\n0.995009 0.513349 0.006024 Ca\n0.004991 0.013349 0.993977 Ca\n0.679058 0.755268 0.372354 Si\n0.320942 0.255268 0.627647 Si\n0.963881 0.998239 0.464548 H\n0.036119 0.498239 0.535453 H\n0.344797 0.764360 0.212898 O\n0.655203 0.264360 0.787103 O\n0.812503 0.759739 0.703952 O\n0.187497 0.259739 0.296049 O\n0.804612 0.588168 0.277045 O\n0.195388 0.088168 0.722956 O\n0.810843 0.938370 0.291403 O\n0.189157 0.438370 0.708598 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"K",
"Ca",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-K-O-Si",
"density": 2.7807795540926756,
"density_atomic": 0.07776863985042445,
"volume": 205.73845743957258,
"volume_molar": 7.743662190289846,
"formula_full": "K2 Ca2 Si2 H2 O8",
"formula_reduced": "KCaSiHO4",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.7134688775000002,
"spacegroup": 4
},
{
"id": "jvasp-58258",
"created_at": "2022-09-04T14:38:03.760695Z",
"updated_at": "2022-09-04T14:38:03.760705Z",
"structure_string": "Na2 Y2 P2 O8 F2\n1.0\n5.537027 -0.002375 1.246109\n1.170458 5.411905 1.246109\n-0.001529 -0.001234 6.503067\nNa Y P O F\n2 2 2 8 2\ndirect\n0.704879 0.295122 0.500000 Na\n0.295121 0.704879 0.500000 Na\n0.282704 0.282704 0.117836 Y\n0.717296 0.717297 0.882165 Y\n0.153292 0.153292 0.723558 P\n0.846709 0.846708 0.276442 P\n0.018635 0.018635 0.274305 O\n0.981366 0.981366 0.725696 O\n0.258614 0.258615 0.491762 O\n0.741386 0.741386 0.508239 O\n0.369036 0.016862 0.846235 O\n0.630964 0.983138 0.153765 O\n0.983139 0.630964 0.153765 O\n0.016861 0.369037 0.846236 O\n0.480301 0.480301 0.808893 F\n0.519700 0.519699 0.191108 F\n",
"nsites": 16,
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"elements": [
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"Y",
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"F"
],
"chemical_system": "F-Na-O-P-Y",
"density": 3.848624150342518,
"density_atomic": 0.08209122058102634,
"volume": 194.9051297660698,
"volume_molar": 7.335913289358364,
"formula_full": "Na2 Y2 P2 O8 F2",
"formula_reduced": "NaYPO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.7444017790624995,
"spacegroup": 12
}
]
}