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{
"id": "jvasp-38599",
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"structure_string": "K2 P4 Au2 S14\n1.0\n3.932615 4.603190 -0.038080\n-3.932614 4.603190 0.038078\n-0.618569 -0.000002 14.994323\nK P Au S\n2 4 2 14\ndirect\n0.245422 0.245422 0.750000 K\n0.754578 0.754578 0.250000 K\n0.647965 0.684449 0.638136 P\n0.684449 0.647966 0.861864 P\n0.352034 0.315551 0.361864 P\n0.315551 0.352035 0.138136 P\n0.000001 0.499999 0.500000 Au\n0.499999 0.000000 0.000000 Au\n0.155979 0.230759 0.029744 S\n0.230759 0.155979 0.470256 S\n0.844021 0.769242 0.970256 S\n0.769242 0.844022 0.529744 S\n0.643567 0.206740 0.115131 S\n0.206740 0.643568 0.384869 S\n0.730500 0.323781 0.845120 S\n0.793260 0.356432 0.615131 S\n0.269500 0.676219 0.154880 S\n0.815211 0.815212 0.750000 S\n0.676220 0.269500 0.345120 S\n0.323781 0.730500 0.654880 S\n0.356432 0.793261 0.884869 S\n0.184788 0.184789 0.250000 S\n",
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{
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"structure_string": "Li8 V2 F12\n1.0\n3.007837 0.000000 0.000000\n0.000000 8.169880 -0.000000\n0.000000 -0.000000 9.365739\nLi V F\n8 2 12\ndirect\n0.500001 0.807739 0.186503 Li\n0.000000 0.363816 0.579464 Li\n0.000000 0.136184 0.079464 Li\n0.500001 0.692261 0.686503 Li\n0.500001 0.307739 0.313497 Li\n0.000000 0.863816 0.920536 Li\n0.000000 0.636185 0.420536 Li\n0.500001 0.192261 0.813497 Li\n0.500001 0.000000 0.500000 V\n0.500001 0.500000 0.000000 V\n0.000000 0.902799 0.627726 F\n0.000000 0.597201 0.127726 F\n0.500001 0.728075 0.885758 F\n0.000000 0.415642 0.381647 F\n0.000000 0.584358 0.618353 F\n0.000000 0.915642 0.118353 F\n0.000000 0.402799 0.872274 F\n0.000000 0.097201 0.372274 F\n0.500001 0.228075 0.614242 F\n0.500001 0.771925 0.385758 F\n0.500001 0.271925 0.114242 F\n0.000000 0.084358 0.881647 F\n",
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{
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"updated_at": "2022-09-04T14:38:32.601384Z",
"structure_string": "Li4 Co5 Ni1 O12\n1.0\n2.427857 4.217294 -0.407854\n-2.447860 4.216705 -0.203927\n-0.403313 -0.700574 9.656040\nLi Co Ni O\n4 5 1 12\ndirect\n0.245840 0.332785 0.741208 Li\n0.421376 0.332785 0.258792 Li\n0.578626 0.667215 0.741208 Li\n0.754162 0.667215 0.258793 Li\n0.164156 0.671690 0.500000 Co\n0.666649 0.666704 0.000000 Co\n0.333352 0.333296 0.000000 Co\n0.835845 0.328309 0.500000 Co\n0.500001 -0.000001 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.965427 0.336918 0.895371 O\n0.371344 -0.000000 0.104606 O\n0.697656 0.336918 0.104630 O\n0.867572 0.660414 0.603624 O\n0.208312 -0.000000 0.606017 O\n0.034575 0.663082 0.104629 O\n0.472016 0.660414 0.396376 O\n0.132430 0.339585 0.396376 O\n0.302346 0.663081 0.895370 O\n0.628657 -0.000001 0.895394 O\n0.527986 0.339585 0.603624 O\n0.791689 -0.000001 0.393983 O\n",
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{
"id": "jvasp-119037",
"created_at": "2022-09-04T14:38:33.110334Z",
"updated_at": "2022-09-04T14:38:33.110364Z",
"structure_string": "Rb12 Hg2 S8\n1.0\n10.404937 -0.000000 0.000000\n-5.202468 9.010939 0.000000\n-0.000000 -0.000000 7.905834\nRb Hg S\n12 2 8\ndirect\n0.148240 0.296479 0.203068 Rb\n0.055302 0.527650 0.880023 Rb\n0.472350 0.944698 0.880023 Rb\n0.944699 0.472350 0.380024 Rb\n0.527650 0.472350 0.380024 Rb\n0.527651 0.055302 0.380024 Rb\n0.472350 0.527650 0.880023 Rb\n0.851761 0.148240 0.703068 Rb\n0.851761 0.703521 0.703068 Rb\n0.703521 0.851760 0.203068 Rb\n0.148240 0.851760 0.203068 Rb\n0.296479 0.148240 0.703068 Rb\n0.333333 0.666667 0.501754 Hg\n0.666667 0.333333 0.001754 Hg\n0.192271 0.807729 0.603003 S\n0.333333 0.666667 0.162940 S\n0.666667 0.333333 0.662940 S\n0.807729 0.615457 0.103003 S\n0.807729 0.192271 0.103003 S\n0.384543 0.192271 0.103003 S\n0.192271 0.384543 0.603003 S\n0.615457 0.807729 0.603003 S\n",
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{
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"created_at": "2022-09-04T14:38:33.228814Z",
"updated_at": "2022-09-04T14:38:33.228839Z",
"structure_string": "Ba6 Ru6 N10\n1.0\n6.213642 0.103457 -1.982053\n-2.271737 7.446985 -1.991505\n-0.660500 -0.133047 9.040008\nBa Ru N\n6 6 10\ndirect\n0.742031 0.413640 0.597976 Ba\n0.257969 0.586360 0.402024 Ba\n0.654366 0.882165 0.870482 Ba\n0.345633 0.117836 0.129518 Ba\n0.711128 0.689692 0.221703 Ba\n0.288871 0.310308 0.778297 Ba\n0.939563 0.169847 0.316993 Ru\n0.257603 0.004240 0.432894 Ru\n0.060437 0.830154 0.683007 Ru\n0.100713 0.661438 0.019895 Ru\n0.899286 0.338563 0.980105 Ru\n0.742396 -0.004240 0.567107 Ru\n0.189357 0.755429 0.870576 N\n0.817811 0.162173 0.772877 N\n0.182188 0.837828 0.227123 N\n0.723087 0.739425 0.551903 N\n0.276913 0.260576 0.448097 N\n0.759261 0.541280 0.917783 N\n0.240739 0.458721 0.082217 N\n0.276544 0.953212 0.627291 N\n0.723456 0.046789 0.372709 N\n0.810643 0.244571 0.129424 N\n",
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{
"id": "jvasp-45301",
"created_at": "2022-09-04T14:38:35.194622Z",
"updated_at": "2022-09-04T14:38:35.194645Z",
"structure_string": "Rb6 Ti2 F14\n1.0\n8.080440 0.000000 0.000000\n0.000000 8.080440 0.000000\n0.000000 0.000000 5.982473\nRb Ti F\n6 2 14\ndirect\n0.188986 0.688986 0.500000 Rb\n0.688986 0.811014 0.500000 Rb\n0.311014 0.188986 0.500000 Rb\n0.811014 0.311014 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.334787 0.165213 0.000000 F\n0.834787 0.334787 0.000000 F\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n0.614611 0.114611 0.227568 F\n0.114611 0.385389 0.227568 F\n0.114611 0.385389 0.772432 F\n0.385389 0.885389 0.227568 F\n0.885389 0.614611 0.772432 F\n0.665213 0.834787 0.000000 F\n0.614611 0.114611 0.772432 F\n0.385389 0.885389 0.772432 F\n0.885389 0.614611 0.227568 F\n0.165213 0.665213 0.000000 F\n",
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{
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"created_at": "2022-09-04T14:38:31.694455Z",
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"structure_string": "Ba2 H8 O12\n1.0\n6.029566 -0.278567 0.124553\n-0.722046 5.989117 -0.026641\n-0.195366 -0.619690 6.553959\nBa H O\n2 8 12\ndirect\n0.145465 0.809812 0.259600 Ba\n0.876915 0.206802 0.816626 Ba\n0.905733 0.660367 0.709077 H\n0.638567 0.056873 0.227247 H\n0.637712 0.728185 0.991160 H\n0.540666 0.126272 0.519181 H\n0.374660 0.304991 0.089816 H\n0.669474 0.657596 0.434910 H\n0.074648 0.356381 0.387695 H\n0.345271 0.964552 0.786505 H\n0.545783 0.109079 0.105893 O\n0.871367 0.541731 0.545586 O\n0.568135 0.770055 0.418484 O\n0.243972 0.387879 0.084215 O\n0.440454 0.210169 0.611215 O\n0.939162 0.759982 0.875939 O\n0.731535 0.983323 0.407786 O\n0.068822 0.236199 0.188972 O\n0.264373 0.026287 0.667795 O\n0.094516 0.465928 0.526853 O\n0.764248 0.631453 -0.002053 O\n0.478718 0.900499 0.962709 O\n",
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"structure_string": "Mg2 B18 N2\n1.0\n5.094292 -0.003314 5.353481\n2.137917 4.623974 5.353481\n-0.005188 -0.003314 7.389963\nMg B N\n2 18 2\ndirect\n0.304276 0.304277 0.304276 Mg\n0.695723 0.695724 0.695723 Mg\n0.823994 0.142205 0.142204 B\n0.142204 0.142205 0.823994 B\n0.675440 0.352157 0.675440 B\n0.352156 0.675441 0.675440 B\n0.675440 0.675441 0.352156 B\n0.324560 0.647844 0.324559 B\n0.647843 0.324560 0.324559 B\n0.857794 0.176007 0.857795 B\n0.130097 0.660808 0.660807 B\n0.660808 0.660808 0.130097 B\n0.339193 0.869903 0.339192 B\n0.869902 0.339193 0.339192 B\n0.339192 0.339193 0.869902 B\n0.142205 0.823994 0.142204 B\n0.857795 0.857796 0.176005 B\n0.176006 0.857796 0.857795 B\n0.660807 0.130098 0.660807 B\n0.324559 0.324560 0.647843 B\n0.800409 0.800410 0.800409 N\n0.199590 0.199591 0.199590 N\n",
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"structure_string": "Pr6 Ir2 O14\n1.0\n6.701966 -0.020303 -0.000000\n-2.503010 6.217048 -0.000000\n-0.000000 0.000000 7.609635\nPr Ir O\n6 2 14\ndirect\n0.531698 0.089395 0.250000 Pr\n0.468303 0.910606 0.750000 Pr\n0.089395 0.531698 0.250000 Pr\n0.910606 0.468303 0.750000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500001 0.500000 0.500000 Ir\n0.500001 0.500000 0.000000 Ir\n0.440437 0.188953 0.541602 O\n0.559564 0.811048 0.041602 O\n0.811048 0.559564 0.041602 O\n0.589756 0.589756 0.750000 O\n0.440437 0.188953 0.958397 O\n0.811048 0.559564 0.458398 O\n0.188953 0.440436 0.958397 O\n0.159623 0.897350 0.250000 O\n0.840378 0.102651 0.750000 O\n0.897350 0.159623 0.250000 O\n0.102651 0.840378 0.750000 O\n0.410245 0.410244 0.250000 O\n0.559564 0.811048 0.458398 O\n0.188953 0.440436 0.541602 O\n",
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{
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"created_at": "2022-09-04T14:38:35.402125Z",
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"structure_string": "Rb2 V4 Cr2 O14\n1.0\n0.000000 6.908747 -0.012272\n4.872850 0.000000 0.000000\n0.000000 -1.657182 -8.251816\nRb V Cr O\n2 4 2 14\ndirect\n0.250000 0.392183 0.500000 Rb\n0.750000 0.607818 0.500000 Rb\n0.376128 0.003063 0.170147 V\n0.623873 0.996937 0.829854 V\n0.876128 0.996937 0.170147 V\n0.123873 0.003063 0.829854 V\n0.500000 0.500000 -0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.120968 0.875821 0.649811 O\n0.879033 0.124179 0.350189 O\n0.612593 0.838994 0.111433 O\n0.379033 0.875821 0.350189 O\n0.518263 0.673281 0.797301 O\n0.981738 0.673281 0.202699 O\n0.887408 0.838994 0.888567 O\n0.112592 0.161006 0.111433 O\n0.620968 0.124179 0.649811 O\n0.750000 0.289735 -0.000000 O\n0.387408 0.161006 0.888567 O\n0.018262 0.326719 0.797302 O\n0.481738 0.326719 0.202699 O\n0.250000 0.710265 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:31.224354Z",
"updated_at": "2022-09-04T14:38:31.224382Z",
"structure_string": "Ca8 Ir2 O12\n1.0\n6.571305 0.017781 -0.101266\n-0.103113 6.570519 -0.101266\n0.017456 0.017781 6.572061\nCa Ir O\n8 2 12\ndirect\n0.612221 0.250000 0.887778 Ca\n0.112222 0.387779 0.750000 Ca\n0.750000 0.112221 0.387778 Ca\n0.387779 0.750000 0.112220 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.250001 0.887779 0.612220 Ca\n0.887779 0.612221 0.249999 Ca\n0.500000 0.500000 0.499999 Ir\n0.000000 0.000000 0.000000 Ir\n0.073049 0.944201 0.297641 O\n0.444201 0.573049 0.797641 O\n0.202358 0.555799 0.426951 O\n0.426951 0.202358 0.555799 O\n0.555799 0.426951 0.202357 O\n0.055800 0.702358 0.926951 O\n0.926951 0.055799 0.702357 O\n0.702358 0.926951 0.055798 O\n0.797642 0.444200 0.573048 O\n0.573049 0.797642 0.444200 O\n0.297642 0.073048 0.944200 O\n0.944200 0.297642 0.073048 O\n",
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{
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"created_at": "2022-09-04T14:38:34.733903Z",
"updated_at": "2022-09-04T14:38:34.733935Z",
"structure_string": "Pr2 Al14 Au6\n1.0\n7.173181 -0.006915 4.587131\n2.507982 6.720461 4.587131\n-0.009972 -0.006915 8.514470\nPr Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500001 0.500000 Pr\n0.647667 0.431313 0.830822 Al\n0.169177 0.352333 0.568688 Al\n0.330822 0.931312 0.147668 Al\n0.931312 0.147669 0.330822 Al\n0.750000 0.750001 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.147668 0.330823 0.931312 Al\n0.352332 0.568688 0.169177 Al\n0.852332 0.669178 0.068687 Al\n0.068687 0.852333 0.669177 Al\n0.669177 0.068689 0.852332 Al\n0.830822 0.647669 0.431312 Al\n0.431312 0.830823 0.647668 Al\n0.568687 0.169178 0.352332 Al\n0.250000 0.570188 0.929812 Au\n0.070187 0.750000 0.429812 Au\n0.750000 0.429813 0.070187 Au\n0.429812 0.070188 0.750000 Au\n0.929812 0.250001 0.570187 Au\n0.570187 0.929813 0.250000 Au\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Au"
],
"chemical_system": "Al-Au-Pr",
"density": 7.438416629465913,
"density_atomic": 0.05352001935624308,
"volume": 411.0611368348415,
"volume_molar": 11.252127395386529,
"formula_full": "Pr2 Al14 Au6",
"formula_reduced": "PrAl7Au3",
"formula_anonymous": "AB3C7",
"energy_above_hull": 1.5769038327272729,
"spacegroup": 167
}
]
}