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{
"id": "jvasp-119637",
"created_at": "2022-09-04T14:38:52.079800Z",
"updated_at": "2022-09-04T14:38:52.079826Z",
"structure_string": "Li2 Ca4 Fe2 N4\n1.0\n5.193449 -0.000000 0.000000\n0.000000 5.193449 0.000000\n-0.000000 -0.000000 6.764658\nLi Ca Fe N\n2 4 2 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.250000 Ca\n-0.000000 0.500000 0.750000 Ca\n0.500000 0.000000 0.250000 Ca\n0.500000 0.000000 0.750000 Ca\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.236814 0.236814 -0.000000 N\n0.763187 0.763187 -0.000000 N\n0.263187 0.736814 0.500000 N\n0.736814 0.263187 0.500000 N\n",
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{
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"structure_string": "Li2 Ca2 Ga2 F12\n1.0\n2.557848 -4.430322 0.000000\n2.557848 4.430322 0.000000\n-0.000000 -0.000000 9.803389\nLi Ca Ga F\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.985647 0.350947 0.639749 F\n0.350947 0.985647 0.139749 F\n0.365300 0.014354 0.639749 F\n0.365300 0.350947 0.860251 F\n0.649053 0.014354 0.860251 F\n0.634701 0.985647 0.360251 F\n0.350947 0.365300 0.360251 F\n0.014354 0.365300 0.139749 F\n0.014354 0.649053 0.360251 F\n0.985647 0.634701 0.860251 F\n0.649054 0.634700 0.639749 F\n0.634700 0.649054 0.139749 F\n",
"nsites": 18,
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"volume": 222.18577814212767,
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"formula_full": "Li2 Ca2 Ga2 F12",
"formula_reduced": "LiCaGaF6",
"formula_anonymous": "ABCD6",
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{
"id": "jvasp-54828",
"created_at": "2022-09-04T14:37:31.217496Z",
"updated_at": "2022-09-04T14:37:31.217513Z",
"structure_string": "Li4 Ca4 Ga4 N8\n1.0\n0.000000 5.794493 -0.005911\n6.931587 0.000000 0.000000\n0.000000 -0.001405 -5.907588\nLi Ca Ga N\n4 4 4 8\ndirect\n0.632941 0.105177 0.588925 Li\n0.367058 0.894823 0.411075 Li\n0.632942 0.394823 0.088925 Li\n0.367057 0.605177 0.911075 Li\n0.021610 0.626998 0.243159 Ca\n0.978389 0.373003 0.756841 Ca\n0.021609 0.873003 0.743159 Ca\n0.978390 0.126998 0.256841 Ca\n0.623940 0.859534 0.080070 Ga\n0.623939 0.640466 0.580070 Ga\n0.376059 0.140466 0.919930 Ga\n0.376059 0.359534 0.419930 Ga\n0.259954 0.135627 0.595658 N\n0.740044 0.635627 0.904342 N\n0.722842 0.111994 0.928265 N\n0.740045 0.864374 0.404342 N\n0.722842 0.388006 0.428265 N\n0.277157 0.888006 0.071735 N\n0.277157 0.611994 0.571735 N\n0.259954 0.364374 0.095658 N\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Ga-Li-N",
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"density_atomic": 0.08428912967367055,
"volume": 237.27852069929978,
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"formula_full": "Li4 Ca4 Ga4 N8",
"formula_reduced": "LiCaGaN2",
"formula_anonymous": "ABCD2",
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"spacegroup": 14
},
{
"id": "jvasp-87005",
"created_at": "2022-09-04T14:36:15.864999Z",
"updated_at": "2022-09-04T14:36:15.865024Z",
"structure_string": "Li2 Ca1 Ge1 O4\n1.0\n4.394985 -0.013218 -2.233245\n-2.737123 4.073933 -0.463339\n-0.008880 0.013218 4.929828\nLi Ca Ge O\n2 1 1 4\ndirect\n0.500001 0.749999 0.250001 Li\n0.500001 0.250000 0.750001 Li\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ge\n0.408016 0.353896 0.353897 O\n0.591985 0.945881 0.945883 O\n0.000000 0.646104 0.054118 O\n0.000000 0.054119 0.646104 O\n",
"nsites": 8,
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"elements": [
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],
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"volume": 88.11646210170649,
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"formula_full": "Li2 Ca1 Ge1 O4",
"formula_reduced": "Li2CaGeO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-22748",
"created_at": "2022-09-04T14:37:31.683796Z",
"updated_at": "2022-09-04T14:37:31.683824Z",
"structure_string": "Li2 Ca1 Hf1 F8\n1.0\n5.105146 -0.000045 0.000029\n-0.000297 5.105133 0.000039\n-2.552353 -2.552499 5.275470\nLi Ca Hf F\n2 1 1 8\ndirect\n0.250021 0.750002 0.500016 Li\n0.500005 0.500005 0.999986 Li\n0.000017 0.000006 0.000003 Ca\n0.749996 0.250000 0.499999 Hf\n0.995198 0.394706 0.359981 F\n0.735336 0.875904 0.178019 F\n0.034718 0.004801 0.640013 F\n0.605303 0.635208 0.640051 F\n0.364780 0.965262 0.359961 F\n0.697839 0.264615 0.821954 F\n0.442693 0.302180 0.178052 F\n0.124100 0.557303 0.821968 F\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ca-F-Hf-Li",
"density": 4.642964336209061,
"density_atomic": 0.08727745262130049,
"volume": 137.4925555179568,
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"formula_full": "Li2 Ca1 Hf1 F8",
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"formula_anonymous": "ABC2D8",
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"spacegroup": 82
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{
"id": "jvasp-24348",
"created_at": "2022-09-04T14:38:27.610641Z",
"updated_at": "2022-09-04T14:38:27.610671Z",
"structure_string": "Li2 Ca2 Ni2 F12\n1.0\n2.531000 -4.383820 -0.000000\n2.531000 4.383820 -0.000000\n0.000000 -0.000000 9.789304\nLi Ca Ni F\n2 2 2 12\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.250000 Ni\n0.016886 0.368560 0.359701 F\n0.368560 0.016886 0.859701 F\n0.631440 0.648326 0.359701 F\n0.016886 0.648325 0.140299 F\n0.631440 0.983114 0.140299 F\n0.368560 0.351675 0.640298 F\n0.648325 0.016886 0.640298 F\n0.648326 0.631440 0.859701 F\n0.983114 0.631440 0.640298 F\n0.351675 0.368560 0.140299 F\n0.351675 0.983114 0.359701 F\n0.983114 0.351675 0.859701 F\n",
"nsites": 18,
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"elements": [
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"density": 3.358830227850351,
"density_atomic": 0.08286017289869643,
"volume": 217.23343519939937,
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"formula_full": "Li2 Ca2 Ni2 F12",
"formula_reduced": "LiCaNiF6",
"formula_anonymous": "ABCD6",
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{
"id": "jvasp-56743",
"created_at": "2022-09-04T14:38:34.461451Z",
"updated_at": "2022-09-04T14:38:34.461478Z",
"structure_string": "Li4 Ca3 Si2 N6\n1.0\n5.658706 -0.004433 -0.030909\n-2.693745 4.976416 -0.030909\n-0.008666 -0.014531 5.971305\nLi Ca Si N\n4 3 2 6\ndirect\n0.036335 0.683512 0.124957 Li\n0.683512 0.036336 0.124957 Li\n0.963664 0.316489 0.875043 Li\n0.316487 0.963665 0.875043 Li\n0.314887 0.685113 0.500000 Ca\n0.685112 0.314889 0.500000 Ca\n0.500000 0.500001 -0.000000 Ca\n0.882329 0.882330 0.670819 Si\n0.117671 0.117671 0.329181 Si\n0.363927 0.064004 0.208142 N\n0.805213 0.805214 0.366884 N\n0.194787 0.194787 0.633116 N\n0.636073 0.935998 0.791859 N\n0.935997 0.636075 0.791859 N\n0.064003 0.363927 0.208142 N\n",
"nsites": 15,
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"elements": [
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],
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"formula_full": "Li4 Ca3 Si2 N6",
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{
"id": "jvasp-21497",
"created_at": "2022-09-04T14:38:31.085995Z",
"updated_at": "2022-09-04T14:38:31.086020Z",
"structure_string": "Li2 Ca1 Si1 O4\n1.0\n4.307840 -0.012569 -2.194060\n-2.686368 3.994473 -0.446270\n-0.008453 0.012569 4.834389\nLi Ca Si O\n2 1 1 4\ndirect\n0.499999 0.749999 0.250000 Li\n0.500000 0.250000 0.750000 Li\n-0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Si\n0.383935 0.334696 0.334697 O\n0.616064 0.950761 0.950761 O\n-0.000001 0.665303 0.049238 O\n0.000001 0.049239 0.665304 O\n",
"nsites": 8,
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"density_atomic": 0.09632881782488144,
"volume": 83.04887551452568,
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"formula_full": "Li2 Ca1 Si1 O4",
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"formula_anonymous": "ABC2D4",
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},
{
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"created_at": "2022-09-04T14:36:18.487505Z",
"updated_at": "2022-09-04T14:36:18.487540Z",
"structure_string": "Li2 Ca2 Ta3 O10\n1.0\n3.937092 0.000000 -0.570279\n-0.082603 3.936225 -0.570279\n-0.067081 -0.068503 13.412470\nLi Ca Ta O\n2 2 3 10\ndirect\n0.750000 0.250000 0.500000 Li\n0.250001 0.749999 0.500000 Li\n0.584853 0.584852 0.169704 Ca\n0.415148 0.415148 0.830295 Ca\n0.844167 0.844166 0.688332 Ta\n0.000000 0.000000 0.000000 Ta\n0.155833 0.155833 0.311668 Ta\n0.500000 -0.000000 -0.000000 O\n0.000000 0.499999 -0.000000 O\n0.075465 0.075465 0.150931 O\n0.645339 0.145339 0.290680 O\n0.145340 0.645339 0.290680 O\n0.228142 0.228142 0.456283 O\n0.771859 0.771858 0.543717 O\n0.854661 0.354661 0.709320 O\n0.354661 0.854660 0.709320 O\n0.924536 0.924535 0.849069 O\n",
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{
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"created_at": "2022-09-04T14:37:10.819564Z",
"updated_at": "2022-09-04T14:37:10.819585Z",
"structure_string": "Li2 Ca1 Ta2 O7\n1.0\n3.867748 0.017699 -0.801648\n-0.184129 3.863404 -0.801648\n-0.040107 -0.042258 9.536130\nLi Ca Ta O\n2 1 2 7\ndirect\n0.250008 0.749991 0.500000 Li\n0.749992 0.250008 0.500000 Li\n0.000000 0.000000 0.000000 Ca\n0.613278 0.613277 0.226553 Ta\n0.386722 0.386721 0.773447 Ta\n0.100863 0.600857 0.201728 O\n0.282378 0.282378 0.564755 O\n0.399142 0.899136 0.798272 O\n0.899137 0.399142 0.798272 O\n0.717622 0.717621 0.435244 O\n0.600857 0.100863 0.201727 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Li2 Ca1 Ta2 O7",
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{
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"created_at": "2022-09-04T14:36:51.850960Z",
"updated_at": "2022-09-04T14:36:51.850978Z",
"structure_string": "Li1 Ca1 U1 F8\n1.0\n-2.627023 2.627023 5.446409\n2.627023 -2.627023 5.446409\n2.627023 2.627023 -5.446409\nLi Ca U F\n1 1 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.749999 0.499999 Ca\n0.500000 0.500000 0.000000 U\n0.202649 0.752332 0.103560 F\n0.648771 0.099088 0.896439 F\n0.900911 0.797352 0.549683 F\n0.247667 0.351228 0.450316 F\n0.138647 0.180420 0.630601 F\n0.549818 0.508045 0.369397 F\n0.491955 0.861352 0.041774 F\n0.819579 0.450182 0.958225 F\n",
"nsites": 11,
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"elements": [
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],
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"volume": 150.3481170143941,
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"formula_full": "Li1 Ca1 U1 F8",
"formula_reduced": "LiCaUF8",
"formula_anonymous": "ABCD8",
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"spacegroup": 82
},
{
"id": "jvasp-9765",
"created_at": "2022-09-04T14:38:03.534232Z",
"updated_at": "2022-09-04T14:38:03.534242Z",
"structure_string": "Li3 Cd3 B3 O9\n1.0\n4.186701 -7.251580 0.000000\n4.186701 7.251580 -0.000000\n0.000000 -0.000000 3.267125\nLi Cd B O\n3 3 3 9\ndirect\n0.291047 0.007309 0.500001 Li\n0.716262 0.708953 0.500001 Li\n0.992691 0.283737 0.500001 Li\n0.631160 0.995642 0.000000 Cd\n0.004358 0.635519 0.000000 Cd\n0.364481 0.368839 0.000000 Cd\n0.666667 0.333333 0.500001 B\n0.333333 0.666667 0.500001 B\n0.000000 0.000000 0.000000 B\n0.857161 0.414828 0.500001 O\n0.188359 0.061773 0.000000 O\n0.938227 0.126587 0.000000 O\n0.873412 0.811641 0.000000 O\n0.246842 0.475377 0.500001 O\n0.228535 0.753158 0.500001 O\n0.524623 0.771465 0.500001 O\n0.585171 0.442333 0.500001 O\n0.557667 0.142838 0.500001 O\n",
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"elements": [
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],
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"volume": 198.38111879965712,
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"formula_full": "Li3 Cd3 B3 O9",
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}
]
}