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{
"id": "jvasp-37291",
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{
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"structure_string": "K8 Cu4 Br12\n1.0\n4.300463 0.000000 0.000000\n0.000000 12.518902 0.000000\n0.000000 0.000000 13.169985\nK Cu Br\n8 4 12\ndirect\n0.250000 0.177680 0.514759 K\n0.250000 0.513724 0.321975 K\n0.749999 0.822320 0.485240 K\n0.749999 0.486276 0.678024 K\n0.749999 0.986275 0.821975 K\n0.250000 0.677679 0.985240 K\n0.749999 0.322320 0.014760 K\n0.250000 0.013724 0.178025 K\n0.250000 0.255280 0.802458 Cu\n0.250000 0.755280 0.697542 Cu\n0.749999 0.744720 0.197542 Cu\n0.749999 0.244720 0.302458 Cu\n0.749999 0.370394 0.447516 Br\n0.749999 0.722322 0.793547 Br\n0.749999 0.222322 0.706452 Br\n0.250000 0.443120 0.862732 Br\n0.250000 0.943120 0.637267 Br\n0.250000 0.777678 0.293547 Br\n0.250000 0.277678 0.206452 Br\n0.250000 0.629606 0.552484 Br\n0.250000 0.129606 0.947515 Br\n0.749999 0.056880 0.362732 Br\n0.749999 0.870394 0.052484 Br\n0.749999 0.556880 0.137268 Br\n",
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{
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"structure_string": "Ta4 V4 O20\n1.0\n5.597933 -0.000000 0.000000\n-0.000000 7.025854 0.000000\n0.000000 0.000000 12.006382\nTa V O\n4 4 20\ndirect\n0.250000 0.157649 0.558274 Ta\n0.750000 0.842350 0.441726 Ta\n0.750000 0.657649 0.941726 Ta\n0.250000 0.342351 0.058274 Ta\n0.250000 0.970334 0.845012 V\n0.750000 0.029666 0.154987 V\n0.750000 0.470334 0.654987 V\n0.250000 0.529665 0.345013 V\n0.500000 0.000000 0.500000 O\n0.000844 0.158023 0.123290 O\n0.500844 0.841976 0.876710 O\n0.499156 0.158023 0.123290 O\n0.499156 0.341976 0.623290 O\n-0.000844 0.841976 0.876710 O\n0.000000 0.000000 0.500000 O\n0.500844 0.658023 0.376710 O\n0.500000 0.500000 0.000000 O\n0.750000 0.974461 0.296495 O\n0.250000 0.474462 0.203505 O\n0.750000 0.525538 0.796495 O\n0.000844 0.341976 0.623290 O\n0.250000 0.025538 0.703505 O\n0.250000 0.320853 0.421764 O\n0.750000 0.679146 0.578236 O\n0.750000 0.820853 0.078236 O\n0.250000 0.179147 0.921764 O\n0.000000 0.500000 0.000000 O\n-0.000844 0.658023 0.376710 O\n",
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{
"id": "jvasp-38894",
"created_at": "2022-09-04T14:38:11.274648Z",
"updated_at": "2022-09-04T14:38:11.274675Z",
"structure_string": "Lu4 Ni4 Sn4\n1.0\n4.414918 -0.000000 0.000000\n0.000000 6.943321 0.000000\n0.000000 0.000000 7.602927\nLu Ni Sn\n4 4 4\ndirect\n0.250000 0.487368 0.201118 Lu\n0.250000 0.987368 0.298882 Lu\n0.750000 0.012632 0.701118 Lu\n0.750000 0.512632 0.798882 Lu\n0.750000 0.792223 0.085151 Ni\n0.750000 0.292223 0.414849 Ni\n0.250000 0.707776 0.585151 Ni\n0.250000 0.207776 0.914849 Ni\n0.750000 0.190059 0.086756 Sn\n0.750000 0.690059 0.413244 Sn\n0.250000 0.309941 0.586756 Sn\n0.250000 0.809940 0.913245 Sn\n",
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{
"id": "jvasp-12764",
"created_at": "2022-09-04T14:38:11.194538Z",
"updated_at": "2022-09-04T14:38:11.194552Z",
"structure_string": "Ba4 Br8\n1.0\n4.959687 -0.000000 0.000000\n0.000000 8.274817 0.000000\n0.000000 0.000000 9.990619\nBa Br\n4 8\ndirect\n0.250000 0.748109 0.619302 Ba\n0.750000 0.251892 0.380698 Ba\n0.250000 0.248108 0.880698 Ba\n0.750000 0.751892 0.119302 Ba\n0.250000 0.529210 0.329412 Br\n0.750000 0.470790 0.670588 Br\n0.250000 0.029210 0.170588 Br\n0.750000 0.970791 0.829412 Br\n0.750000 0.856260 0.430457 Br\n0.250000 0.143740 0.569543 Br\n0.750000 0.356260 0.069543 Br\n0.250000 0.643740 0.930457 Br\n",
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"elements": [
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{
"id": "jvasp-9146",
"created_at": "2022-09-04T14:38:11.204073Z",
"updated_at": "2022-09-04T14:38:11.204105Z",
"structure_string": "Ca8 Ge4\n1.0\n4.829258 -0.000000 0.000000\n-0.000000 7.581280 0.000000\n0.000000 0.000000 8.990416\nCa Ge\n8 4\ndirect\n0.750000 0.345126 0.075646 Ca\n0.250000 0.654874 0.924354 Ca\n0.750000 0.845126 0.424354 Ca\n0.250000 0.154874 0.575646 Ca\n0.750000 0.480953 0.679081 Ca\n0.250000 0.519047 0.320919 Ca\n0.750000 0.980953 0.820919 Ca\n0.250000 0.019047 0.179081 Ca\n0.750000 0.747548 0.103293 Ge\n0.250000 0.252452 0.896708 Ge\n0.750000 0.247548 0.396707 Ge\n0.250000 0.752452 0.603293 Ge\n",
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{
"id": "jvasp-12560",
"created_at": "2022-09-04T14:38:11.287252Z",
"updated_at": "2022-09-04T14:38:11.287277Z",
"structure_string": "Sr4 H8\n1.0\n3.835763 0.000000 0.000000\n0.000000 6.340436 0.000000\n0.000000 0.000000 7.312160\nSr H\n4 8\ndirect\n0.250000 0.760138 0.387536 Sr\n0.749999 0.239863 0.612464 Sr\n0.250000 0.260138 0.112464 Sr\n0.749999 0.739863 0.887536 Sr\n0.250000 0.527511 0.677405 H\n0.749999 0.472490 0.322595 H\n0.250000 0.027511 0.822595 H\n0.749999 0.972490 0.177405 H\n0.749999 0.355088 0.928236 H\n0.250000 0.644912 0.071764 H\n0.749999 0.855089 0.571764 H\n0.250000 0.144912 0.428236 H\n",
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"elements": [
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{
"id": "jvasp-55472",
"created_at": "2022-09-04T14:38:11.278591Z",
"updated_at": "2022-09-04T14:38:11.278626Z",
"structure_string": "Na4 Mn4 P4 O16\n1.0\n5.110895 0.000000 0.000000\n-0.000000 6.897300 0.000000\n0.000000 0.000000 9.154197\nNa Mn P O\n4 4 4 16\ndirect\n0.025393 0.250000 0.648425 Na\n0.525393 0.750000 0.851575 Na\n0.974608 0.750000 0.351575 Na\n0.474607 0.250000 0.148425 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.470417 0.750000 0.176067 P\n0.970418 0.250000 0.323933 P\n0.529583 0.250000 0.823933 P\n0.029583 0.750000 0.676068 P\n0.259471 0.250000 0.378665 O\n0.759471 0.750000 0.121335 O\n0.328245 0.567137 0.120262 O\n0.828245 0.432863 0.379738 O\n0.671756 0.067137 0.879738 O\n0.171755 0.932863 0.620262 O\n0.671756 0.432863 0.879738 O\n0.546647 0.250000 0.652380 O\n0.328245 0.932863 0.120262 O\n0.828245 0.067137 0.379738 O\n0.453354 0.750000 0.347620 O\n0.953354 0.250000 0.152380 O\n0.240529 0.250000 0.878666 O\n0.046647 0.750000 0.847620 O\n0.171755 0.567137 0.620262 O\n0.740530 0.750000 0.621335 O\n",
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{
"id": "jvasp-46185",
"created_at": "2022-09-04T14:38:11.443054Z",
"updated_at": "2022-09-04T14:38:11.443074Z",
"structure_string": "Sc4 Co4 O12\n1.0\n4.917459 -0.000000 0.000000\n0.000000 5.330895 0.000000\n0.000000 0.000000 7.176957\nSc Co O\n4 4 12\ndirect\n0.031084 0.915733 0.750000 Sc\n0.468916 0.415734 0.750000 Sc\n0.531085 0.584265 0.250000 Sc\n0.968916 0.084266 0.250000 Sc\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.817940 0.808297 0.065073 O\n0.682060 0.308297 0.065073 O\n0.682060 0.308297 0.434927 O\n0.633236 0.049833 0.750000 O\n0.366764 0.950166 0.250000 O\n0.182060 0.191702 0.565074 O\n0.317940 0.691702 0.934927 O\n0.182060 0.191702 0.934927 O\n0.817940 0.808297 0.434927 O\n0.133236 0.450166 0.250000 O\n0.317940 0.691702 0.565074 O\n0.866764 0.549833 0.750000 O\n",
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{
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"structure_string": "Sr4 H8 Cl8 O4\n1.0\n4.045157 0.000000 0.000000\n0.000000 8.110961 0.000000\n0.000000 0.000000 12.091593\nSr H Cl O\n4 8 8 4\ndirect\n0.750000 0.288208 0.483348 Sr\n0.750000 0.788208 0.016651 Sr\n0.250000 0.711792 0.516651 Sr\n0.250000 0.211792 -0.016651 Sr\n0.750000 0.100981 0.245094 H\n0.250000 0.399019 0.745094 H\n0.250000 0.899019 0.754906 H\n0.750000 0.600981 0.254906 H\n0.750000 0.058244 0.832062 H\n0.250000 0.441756 0.332063 H\n0.250000 0.941756 0.167937 H\n0.750000 0.558244 0.667937 H\n0.250000 0.257289 0.694170 Cl\n0.250000 0.757288 0.805830 Cl\n0.750000 0.742711 0.305830 Cl\n0.750000 0.242711 0.194170 Cl\n0.250000 0.542898 0.114802 Cl\n0.250000 0.042898 0.385198 Cl\n0.750000 0.457102 0.885197 Cl\n0.750000 -0.042898 0.614802 Cl\n0.750000 0.555918 0.587006 O\n0.250000 0.444082 0.412994 O\n0.250000 0.944082 0.087006 O\n0.750000 0.055918 0.912993 O\n",
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{
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"created_at": "2022-09-04T14:38:11.981443Z",
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{
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"created_at": "2022-09-04T14:38:12.172762Z",
"updated_at": "2022-09-04T14:38:12.172778Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.924124 -0.001429 -0.000317\n0.002010 6.089062 -0.000039\n0.000740 0.000180 9.391747\nLi Fe P O\n4 4 4 16\ndirect\n0.477433 0.249982 0.167508 Li\n0.977433 0.749966 0.332492 Li\n0.022566 0.250033 0.667508 Li\n0.522566 0.750018 0.832492 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.529719 0.250015 0.822068 P\n0.029720 0.750024 0.677933 P\n0.970279 0.249976 0.322067 P\n0.470280 0.749984 0.177932 P\n0.219618 0.250025 0.855460 O\n0.098500 0.750007 0.841998 O\n0.598499 0.250005 0.658001 O\n0.719619 0.750025 0.644539 O\n0.160946 0.541296 0.615132 O\n0.160944 0.958754 0.615143 O\n0.839056 0.041245 0.384857 O\n0.339056 0.541259 0.115141 O\n0.280380 0.249975 0.355461 O\n0.401501 0.749994 0.341999 O\n0.901500 0.249992 0.158001 O\n0.780382 0.749975 0.144540 O\n0.660943 0.458741 0.884858 O\n0.339055 0.958715 0.115133 O\n0.839053 0.458703 0.384868 O\n0.660944 0.041285 0.884866 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.721113514135806,
"density_atomic": 0.09943338531272929,
"volume": 281.59556181192886,
"volume_molar": 6.056457537938273,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4359221428571427,
"spacegroup": 62
}
]
}