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{
"id": "jvasp-87170",
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"structure_string": "Li2 Mo2 P4 O14\n1.0\n4.909189 -0.024322 0.000000\n-2.366438 6.705366 0.000000\n0.000000 0.000000 8.407415\nLi Mo P O\n2 2 4 14\ndirect\n0.817035 0.833272 0.142844 Li\n0.182964 0.166729 0.642844 Li\n0.213796 0.226858 0.998338 Mo\n0.786203 0.773142 0.498338 Mo\n0.590914 0.966407 0.821150 P\n0.409088 0.033595 0.321150 P\n0.197593 0.576461 0.711951 P\n0.802407 0.423540 0.211951 P\n0.241062 0.012129 0.164376 O\n0.391043 0.091085 0.816987 O\n0.374232 0.583192 0.560810 O\n0.131023 0.374922 0.795297 O\n0.868979 0.625079 0.295297 O\n0.625769 0.416809 0.060810 O\n0.790907 0.006624 0.966351 O\n0.072239 0.370497 0.180698 O\n0.927761 0.629505 0.680699 O\n0.605443 0.264451 0.341101 O\n0.209092 0.993376 0.466351 O\n0.758938 0.987871 0.664376 O\n0.394559 0.735549 0.841101 O\n0.608956 0.908915 0.316986 O\n",
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{
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"structure_string": "Sr6 Mg2 Pt2 O12\n1.0\n6.716036 0.007834 -0.260179\n-0.270756 6.710580 -0.260179\n0.007515 0.007834 6.721069\nSr Mg Pt O\n6 2 2 12\ndirect\n0.884043 0.249999 0.615958 Sr\n0.384043 0.115957 0.750000 Sr\n0.750000 0.384042 0.115958 Sr\n0.115958 0.750000 0.384042 Sr\n0.615958 0.884042 0.250000 Sr\n0.250000 0.615957 0.884042 Sr\n0.750001 0.749999 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.499999 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.094989 0.289463 0.964754 O\n0.789464 0.594988 0.464753 O\n0.535247 0.210536 0.405011 O\n0.405011 0.535246 0.210536 O\n0.210536 0.405011 0.535246 O\n0.710537 0.035246 0.905011 O\n0.905011 0.710536 0.035246 O\n0.035246 0.905011 0.710536 O\n0.464754 0.789463 0.594989 O\n0.594989 0.464753 0.789464 O\n0.964754 0.094988 0.289464 O\n0.289464 0.964753 0.094989 O\n",
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{
"id": "jvasp-44105",
"created_at": "2022-09-04T14:35:42.655604Z",
"updated_at": "2022-09-04T14:35:42.655615Z",
"structure_string": "Tm6 Ta2 O14\n1.0\n5.217870 3.623155 0.000000\n-5.217870 3.623155 0.000000\n0.000000 -0.000000 7.404981\nTm Ta O\n6 2 14\ndirect\n0.056983 0.516345 0.250000 Tm\n0.483653 0.943016 0.750000 Tm\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.943016 0.483653 0.750000 Tm\n0.516345 0.056983 0.250000 Tm\n0.499999 0.499999 0.000000 Ta\n0.499999 0.499999 0.500000 Ta\n0.825966 0.564491 0.462063 O\n0.435508 0.174032 0.962063 O\n0.435508 0.174032 0.537937 O\n0.825966 0.564491 0.037937 O\n0.412091 0.412091 0.250000 O\n0.587907 0.587907 0.750000 O\n0.564491 0.825966 0.037937 O\n0.174032 0.435508 0.962063 O\n0.564491 0.825966 0.462063 O\n0.845531 0.111332 0.750000 O\n0.111332 0.845531 0.750000 O\n0.154467 0.888666 0.250000 O\n0.174032 0.435508 0.537937 O\n0.888666 0.154467 0.250000 O\n",
"nsites": 22,
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{
"id": "jvasp-49949",
"created_at": "2022-09-04T14:35:45.593504Z",
"updated_at": "2022-09-04T14:35:45.593526Z",
"structure_string": "Ce4 Nd4 O14\n1.0\n-5.553288 5.553288 0.000000\n5.553288 -0.000000 5.553288\n5.553288 5.553288 0.000000\nCe Nd O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.500000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.500000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.347346 0.250000 0.902655 O\n0.652654 0.750000 0.652654 O\n0.375000 0.750000 0.375000 O\n0.097346 0.194692 0.652654 O\n0.097346 0.750000 0.097346 O\n0.625000 0.250000 0.625000 O\n0.652654 0.750000 0.097346 O\n0.902655 0.250000 0.902655 O\n0.347346 0.250000 0.347346 O\n0.347346 0.694692 0.902655 O\n0.652654 0.305309 0.097346 O\n0.902655 0.250000 0.347346 O\n0.902655 0.805309 0.347346 O\n0.097346 0.750000 0.652654 O\n",
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{
"id": "jvasp-96795",
"created_at": "2022-09-04T14:35:42.233422Z",
"updated_at": "2022-09-04T14:35:42.233432Z",
"structure_string": "K2 Na2 S4 O14\n1.0\n5.875074 -0.117401 -0.078094\n-0.684338 6.960259 -1.349020\n-0.008269 0.097222 7.319642\nK Na S O\n2 2 4 14\ndirect\n0.208086 0.781679 0.431374 K\n0.791912 0.218320 0.568626 K\n0.189683 0.652260 0.900889 Na\n0.810316 0.347740 0.099111 Na\n0.694350 0.716732 0.687171 S\n0.717286 0.830426 0.097441 S\n0.282713 0.169574 0.902559 S\n0.305648 0.283268 0.312829 S\n0.716602 0.840753 0.549872 O\n0.224338 0.977812 0.798076 O\n0.283397 0.159247 0.450128 O\n0.117957 0.400136 0.309951 O\n0.469038 0.611775 0.690615 O\n0.109457 0.299907 0.890822 O\n0.890542 0.700093 0.109178 O\n0.271899 0.121689 0.117485 O\n0.530961 0.388225 0.309386 O\n0.882042 0.599864 0.690050 O\n0.514020 0.256527 0.882920 O\n0.728100 0.878311 0.882515 O\n0.485979 0.743473 0.117080 O\n0.775661 0.022188 0.201924 O\n",
"nsites": 22,
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],
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{
"id": "jvasp-48922",
"created_at": "2022-09-04T14:35:45.790611Z",
"updated_at": "2022-09-04T14:35:45.790636Z",
"structure_string": "Li4 Mn4 F14\n1.0\n-5.385291 -0.026045 0.074767\n-0.553200 -6.664258 -0.061646\n1.858149 2.665743 7.816549\nLi Mn F\n4 4 14\ndirect\n0.671477 0.250407 0.911087 Li\n0.136451 0.011525 0.740230 Li\n0.863549 0.988475 0.259770 Li\n0.328523 0.749593 0.088913 Li\n0.726472 0.726425 0.827859 Mn\n0.209350 0.469352 0.661509 Mn\n0.790650 0.530648 0.338491 Mn\n0.273528 0.273575 0.172141 Mn\n0.418839 0.563906 0.214622 F\n0.897588 0.803369 0.381246 F\n0.667057 0.248827 0.302031 F\n0.156143 0.003982 0.173137 F\n0.194028 0.401215 0.412910 F\n0.805972 0.598785 0.587090 F\n0.581160 0.436094 0.785378 F\n0.332943 0.751173 0.697969 F\n0.102412 0.196631 0.618754 F\n0.901020 0.400141 0.112572 F\n0.098980 0.599859 0.887428 F\n0.362266 0.173359 0.945581 F\n0.843856 0.996018 0.826863 F\n0.637734 0.826641 0.054419 F\n",
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{
"id": "jvasp-116497",
"created_at": "2022-09-04T14:38:50.920367Z",
"updated_at": "2022-09-04T14:38:50.920390Z",
"structure_string": "Tl6 Si2 F14\n1.0\n7.836183 0.004621 0.000000\n-3.922529 6.783771 0.000000\n-0.000000 -0.000000 6.905707\nTl Si F\n6 2 14\ndirect\n0.163772 0.836228 0.770154 Tl\n0.672669 0.836246 0.770205 Tl\n0.836246 0.672670 0.270205 Tl\n0.163753 0.327330 0.770205 Tl\n0.327330 0.163753 0.270205 Tl\n0.836228 0.163772 0.270154 Tl\n0.333294 0.666706 0.235803 Si\n0.666705 0.333294 0.735804 Si\n0.562964 0.125960 0.591994 F\n0.770565 0.229434 0.877887 F\n0.562976 0.437024 0.592162 F\n0.459118 0.229430 0.878077 F\n0.874040 0.437036 0.591994 F\n0.770569 0.540881 0.878077 F\n0.540881 0.770569 0.378077 F\n0.229430 0.459118 0.378077 F\n0.000023 -0.000023 0.030119 F\n0.437036 0.874040 0.091993 F\n0.125959 0.562964 0.091993 F\n-0.000023 0.000023 0.530119 F\n0.437023 0.562976 0.092162 F\n0.229434 0.770566 0.377887 F\n",
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{
"id": "jvasp-111921",
"created_at": "2022-09-04T14:38:49.992178Z",
"updated_at": "2022-09-04T14:38:49.992196Z",
"structure_string": "Li4 Mn4 F14\n1.0\n5.322276 0.007082 0.549579\n-1.726167 5.034582 0.549579\n0.017554 0.024610 9.544617\nLi Mn F\n4 4 14\ndirect\n0.811984 0.752521 0.704778 Li\n0.752522 0.811984 0.204778 Li\n0.247477 0.188015 0.795223 Li\n0.188015 0.247478 0.295223 Li\n0.698201 0.292821 0.037791 Mn\n0.707178 0.301799 0.462210 Mn\n0.292821 0.698200 0.537791 Mn\n0.301798 0.707178 0.962210 Mn\n0.400981 0.364928 0.127738 F\n0.046552 0.328499 0.929552 F\n0.836636 0.163364 0.250000 F\n0.510359 0.118898 0.883621 F\n0.364928 0.400980 0.627739 F\n0.635071 0.599019 0.372262 F\n0.599018 0.635071 0.872262 F\n0.163363 0.836635 0.750000 F\n0.953447 0.671500 0.070449 F\n0.118897 0.510359 0.383621 F\n0.881102 0.489640 0.616380 F\n0.671500 0.953446 0.570449 F\n0.489640 0.881101 0.116380 F\n0.328499 0.046553 0.429552 F\n",
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{
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"created_at": "2022-09-04T14:38:49.207031Z",
"updated_at": "2022-09-04T14:38:49.207059Z",
"structure_string": "Mn2 Ni2 P4 O14\n1.0\n4.511735 -0.007215 -0.002897\n-1.448005 6.391627 0.007667\n0.005433 -0.008442 8.371133\nMn Ni P O\n2 2 4 14\ndirect\n0.538246 0.713491 0.700030 Mn\n0.538242 0.213495 0.200032 Mn\n0.538408 0.713461 0.321490 Ni\n0.538407 0.213459 0.821492 Ni\n0.129488 0.497262 0.998228 P\n0.129489 0.997266 0.498229 P\n0.947163 0.929642 0.998213 P\n0.947163 0.429642 0.498213 P\n0.253187 0.589107 0.506732 O\n0.253191 0.089103 0.006732 O\n0.753810 0.957654 0.851088 O\n0.753808 0.457656 0.351089 O\n0.322912 0.969298 0.351124 O\n0.322912 0.469296 0.851122 O\n0.303960 0.508226 0.154784 O\n0.772661 0.418685 0.654758 O\n0.303962 0.008230 0.654784 O\n0.823511 0.337753 0.006748 O\n0.038250 0.213427 0.456800 O\n0.038250 0.713424 0.956800 O\n0.772661 0.918684 0.154758 O\n0.823512 0.837756 0.506748 O\n",
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{
"id": "jvasp-119259",
"created_at": "2022-09-04T14:38:50.261931Z",
"updated_at": "2022-09-04T14:38:50.261949Z",
"structure_string": "Li6 Fe4 O12\n1.0\n4.923934 0.084689 0.005344\n-1.737807 4.574429 0.005377\n-0.009272 -0.013732 8.457751\nLi Fe O\n6 4 12\ndirect\n0.000018 0.250020 0.249991 Li\n0.000020 0.750023 0.749991 Li\n0.999915 0.750067 0.098944 Li\n0.000044 0.249962 0.598966 Li\n-0.000068 0.250059 0.901034 Li\n0.000065 0.749950 0.401053 Li\n0.500003 0.250014 0.417613 Fe\n0.500004 0.750020 0.582394 Fe\n0.499996 0.749971 0.917609 Fe\n0.499997 0.249976 0.082388 Fe\n0.726566 0.011987 0.435020 O\n0.726566 0.511941 0.935004 O\n0.726586 0.011954 0.064993 O\n0.726577 0.512003 0.564997 O\n0.273432 0.988049 0.564998 O\n0.270513 0.541275 0.749994 O\n0.729485 0.958718 0.750009 O\n0.729477 0.458718 0.250005 O\n0.270521 0.041275 0.249998 O\n0.273414 0.488036 0.435009 O\n0.273434 0.488003 0.064982 O\n0.273426 0.987987 0.935006 O\n",
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{
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"created_at": "2022-09-04T14:38:51.164954Z",
"updated_at": "2022-09-04T14:38:51.164980Z",
"structure_string": "Y3 Sn4 Bi1 O14\n1.0\n6.449330 -0.000156 3.690000\n2.139972 6.083944 3.690000\n-0.000220 -0.000156 7.430340\nY Sn Bi O\n3 4 1 14\ndirect\n0.000000 0.499999 0.500000 Y\n0.500000 0.499999 0.000000 Y\n0.500000 -0.000001 0.500000 Y\n0.000000 0.000000 0.000000 Sn\n0.500000 -0.000000 0.000000 Sn\n0.000000 -0.000000 0.500000 Sn\n-0.000000 0.500000 0.000000 Sn\n0.500000 0.499999 0.500000 Bi\n0.087905 0.087905 0.662472 O\n0.662621 0.662620 0.081447 O\n0.662472 0.087905 0.087905 O\n0.081447 0.662620 0.662621 O\n0.337380 0.918552 0.337380 O\n0.912095 0.337527 0.912095 O\n0.918553 0.337379 0.337380 O\n0.337380 0.337379 0.918553 O\n0.337529 0.912093 0.912095 O\n0.087905 0.662471 0.087905 O\n0.629873 0.629871 0.629873 O\n0.370128 0.370127 0.370128 O\n0.912095 0.912093 0.337529 O\n0.662621 0.081446 0.662621 O\n",
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{
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"created_at": "2022-09-04T14:38:49.876700Z",
"updated_at": "2022-09-04T14:38:49.876734Z",
"structure_string": "Sm4 U4 Se6 O8\n1.0\n3.978779 -0.000000 0.000000\n0.000000 7.046214 0.000000\n-0.000000 -0.000000 14.956055\nSm U Se O\n4 4 6 8\ndirect\n-0.000000 0.707429 0.152885 Sm\n-0.000000 0.292570 0.847115 Sm\n-0.000000 0.207429 0.347115 Sm\n-0.000000 0.792570 0.652885 Sm\n0.500000 0.792432 0.424134 U\n0.500000 0.207567 0.575866 U\n0.500000 0.292433 0.075866 U\n0.500000 0.707567 0.924134 U\n0.000000 0.000000 0.000000 Se\n-0.000000 0.500000 0.500000 Se\n0.500000 0.996886 0.777762 Se\n0.500000 0.003113 0.222238 Se\n0.500000 0.496887 0.722238 Se\n0.500000 0.503113 0.277762 Se\n-0.000000 0.887488 0.388861 O\n-0.000000 0.112511 0.611139 O\n-0.000000 0.387489 0.111139 O\n-0.000000 0.612511 0.888861 O\n0.500000 0.638015 0.067220 O\n0.500000 0.361985 0.932780 O\n0.500000 0.138015 0.432780 O\n0.500000 0.861985 0.567220 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sm",
"U",
"Se",
"O"
],
"chemical_system": "O-Se-Sm-U",
"density": 8.535644345006675,
"density_atomic": 0.0524686610073943,
"volume": 419.297911888767,
"volume_molar": 11.477595662582873,
"formula_full": "Sm4 U4 Se6 O8",
"formula_reduced": "Sm2U2Se3O4",
"formula_anonymous": "A2B2C3D4",
"energy_above_hull": 2.911084895454545,
"spacegroup": 55
}
]
}