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{
"id": "jvasp-10871",
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"structure_string": "Na6 P2 S6 O2\n1.0\n5.907320 0.000000 0.000000\n0.000000 7.344971 -1.442535\n0.000000 -0.008726 7.485281\nNa P S O\n6 2 6 2\ndirect\n0.252970 0.085909 0.318160 Na\n0.705065 0.369456 0.630544 Na\n0.205065 0.630544 0.369456 Na\n0.252970 0.681839 0.914090 Na\n0.752970 0.914090 0.681839 Na\n0.752970 0.318160 0.085909 Na\n0.145784 0.205302 0.794697 P\n0.645784 0.794697 0.205302 P\n0.273379 0.951544 0.687123 S\n0.229346 0.381075 0.618925 S\n0.729346 0.618925 0.381075 S\n0.773379 0.048455 0.312876 S\n0.273379 0.312877 0.048455 S\n0.773379 0.687123 0.951544 S\n0.885207 0.195514 0.804486 O\n0.385206 0.804486 0.195514 O\n",
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"structure_string": "Zr10 Ga6\n1.0\n8.131037 0.000000 0.000000\n-4.065518 7.041684 0.000000\n-0.000000 -0.000000 5.671515\nZr Ga\n10 6\ndirect\n0.666667 0.333333 -0.000000 Zr\n0.333333 0.666666 -0.000000 Zr\n0.333333 0.666666 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.758094 0.758094 0.749999 Zr\n0.241906 -0.000000 0.749999 Zr\n-0.000000 0.241905 0.749999 Zr\n0.241906 0.241905 0.250000 Zr\n0.758095 -0.000000 0.250000 Zr\n-0.000000 0.758094 0.250000 Zr\n0.390664 0.390664 0.749999 Ga\n0.609336 -0.000000 0.749999 Ga\n-0.000000 0.609335 0.749999 Ga\n0.609336 0.609335 0.250000 Ga\n0.390665 -0.000000 0.250000 Ga\n-0.000000 0.390664 0.250000 Ga\n",
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{
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"updated_at": "2022-09-04T14:36:59.242015Z",
"structure_string": "Ag2 Xe2 F18\n1.0\n5.381303 -0.000001 -1.424230\n-0.376940 5.368086 -1.424230\n0.083678 0.089760 11.194630\nAg Xe F\n2 2 18\ndirect\n0.500000 0.000000 -0.000000 Ag\n-0.000000 0.500000 0.000000 Ag\n0.151142 0.151142 0.302285 Xe\n0.848858 0.848859 0.697715 Xe\n0.634038 0.096153 0.872624 F\n0.776471 0.634039 0.872624 F\n0.096153 0.238587 0.872624 F\n0.238587 0.776472 0.872624 F\n0.761413 0.223529 0.127376 F\n0.903847 0.761414 0.127376 F\n0.984386 0.514945 0.659098 F\n0.365962 0.903848 0.127376 F\n0.674711 0.144153 0.659098 F\n0.015614 0.485056 0.340902 F\n0.855847 0.015614 0.340902 F\n0.485056 0.325289 0.340902 F\n0.325288 0.855848 0.340902 F\n0.754103 0.754104 0.508207 F\n0.245897 0.245897 0.491793 F\n0.223529 0.365962 0.127376 F\n0.514944 0.674712 0.659098 F\n0.144153 0.984387 0.659098 F\n",
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{
"id": "jvasp-50679",
"created_at": "2022-09-04T14:37:17.276256Z",
"updated_at": "2022-09-04T14:37:17.276281Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n0.000000 5.626001 -0.060698\n5.714015 0.000000 0.000000\n0.000000 -3.334342 -10.067080\nLi Cu P O\n4 4 4 16\ndirect\n0.304999 0.338829 0.077010 Li\n0.695001 0.838829 0.422990 Li\n0.305000 0.161172 0.577010 Li\n0.695001 0.661172 0.922990 Li\n0.746484 0.401323 0.357970 Cu\n0.253516 0.901323 0.142030 Cu\n0.746484 0.098678 0.857970 Cu\n0.253516 0.598678 0.642030 Cu\n0.181671 0.684470 0.393793 P\n0.818329 0.184470 0.106208 P\n0.181671 0.815531 0.893793 P\n0.818330 0.315531 0.606208 P\n0.233956 0.443342 0.466459 O\n0.251119 0.857582 0.513787 O\n0.748881 0.357582 0.986213 O\n0.766044 0.943343 0.033541 O\n0.901720 0.697731 0.312581 O\n0.646038 0.230875 0.193137 O\n0.353962 0.769126 0.806863 O\n0.353962 0.730876 0.306863 O\n0.233956 0.056658 0.966459 O\n0.251119 0.642419 0.013787 O\n0.748881 0.142419 0.486213 O\n0.766045 0.556659 0.533541 O\n0.646039 0.269125 0.693137 O\n0.098280 0.197730 0.187419 O\n0.098280 0.302270 0.687419 O\n0.901720 0.802270 0.812581 O\n",
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{
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"structure_string": "Na6 Fe2 B2 As2 O14\n1.0\n0.000000 5.266660 -0.008656\n6.804339 0.000000 0.000000\n0.000000 -0.161320 -9.062854\nNa Fe B As O\n6 2 2 2 14\ndirect\n0.242816 0.750000 0.075670 Na\n0.755379 0.002095 0.243537 Na\n0.755379 0.497905 0.243537 Na\n0.244621 0.502095 0.756463 Na\n0.244621 0.997905 0.756463 Na\n0.757184 0.250000 0.924330 Na\n0.225289 0.250000 0.330430 Fe\n0.774711 0.750000 0.669569 Fe\n0.731654 0.750000 0.939401 B\n0.268346 0.250000 0.060599 B\n0.289698 0.750000 0.423451 As\n0.710301 0.250000 0.576549 As\n0.531300 0.750000 0.833805 O\n0.784552 0.053135 0.688152 O\n0.784552 0.446865 0.688152 O\n0.386021 0.250000 0.536451 O\n0.134906 0.750000 0.587724 O\n0.865094 0.250000 0.412276 O\n0.694955 0.750000 0.085950 O\n0.215448 0.553135 0.311848 O\n0.215448 0.946865 0.311848 O\n0.468700 0.250000 0.166195 O\n0.031451 0.250000 0.127953 O\n0.968549 0.750000 0.872046 O\n0.613979 0.750000 0.463549 O\n0.305045 0.250000 0.914049 O\n",
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{
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"created_at": "2022-09-04T14:37:15.591618Z",
"updated_at": "2022-09-04T14:37:15.591641Z",
"structure_string": "Ag2 Xe2 F18\n1.0\n5.380944 -0.000001 -1.424135\n-0.376914 5.367727 -1.424135\n0.084488 0.090629 11.196962\nAg Xe F\n2 2 18\ndirect\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.151106 0.151106 0.302212 Xe\n0.848895 0.848895 0.697789 Xe\n0.634050 0.096196 0.872651 F\n0.776456 0.634050 0.872652 F\n0.096196 0.238603 0.872651 F\n0.238603 0.776456 0.872652 F\n0.761397 0.223544 0.127349 F\n0.903805 0.761398 0.127349 F\n0.984427 0.514948 0.659195 F\n0.365951 0.903805 0.127349 F\n0.674768 0.144247 0.659195 F\n0.015574 0.485053 0.340806 F\n0.855753 0.015574 0.340806 F\n0.485053 0.325232 0.340806 F\n0.325233 0.855754 0.340806 F\n0.754159 0.754159 0.508319 F\n0.245842 0.245842 0.491682 F\n0.223544 0.365950 0.127349 F\n0.514948 0.674769 0.659195 F\n0.144247 0.984427 0.659195 F\n",
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{
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"created_at": "2022-09-04T14:38:10.055977Z",
"updated_at": "2022-09-04T14:38:10.056001Z",
"structure_string": "Sr6 W2 O12\n1.0\n4.940605 2.852459 3.841140\n-4.940605 2.852460 3.841140\n-0.000000 -5.704920 3.841140\nSr W O\n6 2 12\ndirect\n0.436084 0.935056 0.746367 Sr\n0.253633 0.563916 0.064944 Sr\n0.064944 0.253634 0.563915 Sr\n0.935056 0.746367 0.436085 Sr\n0.746367 0.436085 0.935056 Sr\n0.563916 0.064944 0.253633 Sr\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.770882 0.453375 0.573544 O\n0.931632 0.729469 0.058272 O\n0.426456 0.229118 0.546625 O\n0.546625 0.426456 0.229118 O\n0.453375 0.573544 0.770882 O\n0.270530 0.941728 0.068368 O\n0.068368 0.270531 0.941728 O\n0.229118 0.546625 0.426456 O\n0.729470 0.058272 0.931632 O\n0.058272 0.931632 0.729469 O\n0.573544 0.770882 0.453375 O\n0.941728 0.068368 0.270531 O\n",
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{
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"created_at": "2022-09-04T14:38:26.579367Z",
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.954649 0.000000 0.000000\n0.000000 6.040665 0.000000\n-0.000000 -0.000000 10.852194\nLi Co Si O\n4 4 4 16\ndirect\n0.352043 0.501408 0.924932 Li\n0.147957 0.501408 0.424932 Li\n0.852043 0.001407 0.575068 Li\n0.647957 0.001407 0.075068 Li\n0.648492 0.247581 0.335902 Co\n0.851508 0.247581 0.835902 Co\n0.351508 0.747582 0.664098 Co\n0.148492 0.747582 0.164098 Co\n0.854030 0.750254 0.829988 Si\n0.645971 0.750254 0.329988 Si\n0.145971 0.250253 0.170011 Si\n0.354029 0.250253 0.670011 Si\n0.185512 0.733423 0.820035 O\n0.725805 0.768968 0.689497 O\n0.314489 0.733423 0.320035 O\n0.774196 0.768968 0.189498 O\n0.761046 0.524282 0.397500 O\n0.738954 0.524282 0.897499 O\n0.275131 0.473839 0.590067 O\n0.261046 0.024282 0.102500 O\n0.685512 0.233423 0.679965 O\n0.225804 0.268968 0.810502 O\n0.274196 0.268968 0.310502 O\n0.814489 0.233423 0.179965 O\n0.724869 0.973839 0.409933 O\n0.238954 0.024282 0.602500 O\n0.224869 0.473839 0.090067 O\n0.775131 0.973839 0.909933 O\n",
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{
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"updated_at": "2022-09-04T14:38:31.060245Z",
"structure_string": "Na2 Sr6 Ta2 O12\n1.0\n6.874179 -0.003676 -0.149777\n-0.152995 6.872477 -0.149777\n-0.003597 -0.003676 6.875809\nNa Sr Ta O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Na\n0.749999 0.749999 0.749999 Na\n0.249999 0.898732 0.601267 Sr\n0.601267 0.249999 0.898732 Sr\n0.898732 0.601267 0.249999 Sr\n0.750000 0.101267 0.398732 Sr\n0.398732 0.750000 0.101267 Sr\n0.101267 0.398732 0.750000 Sr\n0.499999 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.426048 0.220614 0.554046 O\n0.720613 0.926048 0.054045 O\n0.945954 0.279385 0.073951 O\n0.073951 0.945954 0.279385 O\n0.279385 0.073951 0.945954 O\n0.779385 0.445953 0.573951 O\n0.573951 0.779386 0.445953 O\n0.445953 0.573951 0.779385 O\n0.054045 0.720614 0.926048 O\n0.926048 0.054045 0.720614 O\n0.554046 0.426048 0.220614 O\n0.220613 0.554046 0.426048 O\n",
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{
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"structure_string": "Sr2 Ca2 Ni2 P4 O16\n1.0\n5.534365 0.023110 -1.127025\n-1.504257 6.297415 -2.261725\n0.056290 0.017548 9.292460\nSr Ca Ni P O\n2 2 2 4 16\ndirect\n0.271276 0.805053 0.067342 Sr\n0.728723 0.194948 0.932658 Sr\n0.016985 0.422814 0.663515 Ca\n-0.016986 0.577188 0.336485 Ca\n0.645270 0.850512 0.557783 Ni\n0.354729 0.149489 0.442217 Ni\n0.156494 0.968293 0.703161 P\n0.843505 0.031708 0.296839 P\n0.385253 0.418112 0.225413 P\n0.614746 0.581889 0.774587 P\n0.357415 0.199173 0.241974 O\n0.633012 0.962117 0.371072 O\n0.589764 0.408431 0.609461 O\n0.410235 0.591570 0.390539 O\n0.143328 0.432150 0.118979 O\n0.735927 0.002632 0.125948 O\n0.264072 -0.002631 0.874053 O\n0.642584 0.800828 0.758026 O\n0.010837 0.735682 0.596889 O\n0.391646 0.538446 0.840896 O\n0.953485 0.101798 0.693423 O\n0.046514 0.898203 0.306577 O\n0.608353 0.461556 0.159104 O\n0.856671 0.567851 0.881022 O\n0.989162 0.264319 0.403111 O\n0.366987 0.037884 0.628928 O\n",
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"structure_string": "Mo6 Pb1 Se8\n1.0\n6.874417 0.013809 0.106426\n0.105005 6.873629 0.106425\n0.013993 0.013810 6.875227\nMo Pb Se\n6 1 8\ndirect\n0.240318 0.421677 0.561162 Mo\n0.578323 0.438839 0.759682 Mo\n0.438838 0.759681 0.578325 Mo\n0.759681 0.578324 0.438840 Mo\n0.421676 0.561161 0.240320 Mo\n0.561161 0.240319 0.421677 Mo\n0.000000 0.000000 0.000000 Pb\n0.880436 0.252754 0.617654 Se\n0.252753 0.617654 0.880437 Se\n0.617653 0.880436 0.252755 Se\n0.119564 0.747247 0.382347 Se\n0.747247 0.382347 0.119565 Se\n0.382346 0.119564 0.747247 Se\n0.756978 0.756979 0.756980 Se\n0.243021 0.243022 0.243022 Se\n",
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"created_at": "2022-09-04T14:38:28.214260Z",
"updated_at": "2022-09-04T14:38:28.214289Z",
"structure_string": "Y4 Se4 O12 F4\n1.0\n0.000000 6.632381 0.028630\n6.899237 0.000000 0.000000\n0.000000 -1.129472 -7.105696\nY Se O F\n4 4 12 4\ndirect\n0.139304 0.360030 0.323728 Y\n0.860696 0.860030 0.176272 Y\n0.860697 0.639970 0.676272 Y\n0.139304 0.139970 0.823729 Y\n0.644572 0.116785 0.708881 Se\n0.355428 0.883215 0.291120 Se\n0.644572 0.383215 0.208881 Se\n0.355429 0.616785 0.791120 Se\n0.512774 0.812137 0.137570 O\n0.177195 0.803638 0.783096 O\n0.487226 0.312137 0.362430 O\n0.824424 0.534800 0.352020 O\n0.822806 0.303638 0.716905 O\n0.175576 0.465201 0.647980 O\n0.177195 0.696362 0.283096 O\n0.822805 0.196362 0.216904 O\n0.824424 0.965201 0.852021 O\n0.512774 0.687864 0.637571 O\n0.175576 0.034800 0.147980 O\n0.487226 0.187863 0.862430 O\n0.169718 0.389197 0.022963 F\n0.830282 0.889197 0.477037 F\n0.830282 0.610804 0.977038 F\n0.169719 0.110804 0.522963 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
"Se",
"O",
"F"
],
"chemical_system": "F-O-Se-Y",
"density": 4.801131735944715,
"density_atomic": 0.07386389115130124,
"volume": 324.9219561265586,
"volume_molar": 8.153023982536167,
"formula_full": "Y4 Se4 O12 F4",
"formula_reduced": "YSeO3F",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.6780199331944443,
"spacegroup": 14
}
]
}