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{
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{
"id": "jvasp-3516",
"created_at": "2022-09-04T14:36:34.117079Z",
"updated_at": "2022-09-04T14:36:34.117097Z",
"structure_string": "Ca2 Br4\n1.0\n4.305629 0.000000 0.000000\n0.000000 6.505502 -0.000000\n0.000000 0.000000 6.914732\nCa Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.254942 0.344074 Br\n0.000000 0.745058 0.655925 Br\n0.500000 0.754942 0.155926 Br\n0.500000 0.245058 0.844074 Br\n",
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{
"id": "jvasp-114473",
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"updated_at": "2022-09-04T14:38:41.901957Z",
"structure_string": "B1 Br3\n1.0\n5.428409 -0.652524 0.670618\n-3.309139 -5.368853 0.695796\n0.699941 -2.119825 -3.400733\nB Br\n1 3\ndirect\n0.941150 0.271559 0.074935 B\n0.942447 -0.031785 0.089379 Br\n0.633057 0.270763 0.355513 Br\n0.248739 0.575732 0.787946 Br\n",
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{
"id": "jvasp-22667",
"created_at": "2022-09-04T14:37:09.132627Z",
"updated_at": "2022-09-04T14:37:09.132645Z",
"structure_string": "Ca2 Br4\n1.0\n4.305822 0.000000 0.000000\n0.000000 6.505609 -0.000000\n0.000000 -0.000000 6.913668\nCa Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.245147 0.844166 Br\n0.000000 0.745147 0.655834 Br\n0.000000 0.254853 0.344166 Br\n0.500000 0.754853 0.155834 Br\n",
"nsites": 6,
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},
{
"id": "jvasp-43375",
"created_at": "2022-09-04T14:37:29.167209Z",
"updated_at": "2022-09-04T14:37:29.167230Z",
"structure_string": "Li4 Fe4 F12\n1.0\n2.882828 0.000000 0.000000\n-0.000000 5.102972 0.000000\n0.000000 0.000000 15.776995\nLi Fe F\n4 4 12\ndirect\n0.750001 0.024985 0.303242 Li\n0.250000 0.475015 0.803242 Li\n0.750001 0.524985 0.196758 Li\n0.250000 0.975015 0.696757 Li\n0.750001 0.968054 0.088564 Fe\n0.250000 0.531945 0.588564 Fe\n0.750001 0.468054 0.411436 Fe\n0.250000 0.031946 0.911436 Fe\n0.250000 0.201775 0.359843 F\n0.750001 0.298225 0.859843 F\n0.750001 0.292546 0.529224 F\n0.250000 0.330928 0.695771 F\n0.750001 0.669072 0.304228 F\n0.750001 0.792546 0.970775 F\n0.250000 0.701775 0.140156 F\n0.750001 0.798225 0.640156 F\n0.250000 0.207454 0.029225 F\n0.250000 0.830927 0.804228 F\n0.250000 0.707454 0.470775 F\n0.750001 0.169072 0.195771 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "F-Fe-Li",
"density": 3.4279271077647637,
"density_atomic": 0.08617152737917014,
"volume": 232.09522458614921,
"volume_molar": 6.988550560908017,
"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
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{
"id": "jvasp-44070",
"created_at": "2022-09-04T14:35:55.482989Z",
"updated_at": "2022-09-04T14:35:55.483016Z",
"structure_string": "Li6 Fe2 O4 F4\n1.0\n0.000000 5.019422 -0.022441\n5.901292 0.000000 0.000000\n0.000000 -1.593802 -4.789475\nLi Fe O F\n6 2 4 4\ndirect\n0.500000 0.123997 0.749999 Li\n0.500000 0.634651 0.749999 Li\n0.000000 0.379613 0.749999 Li\n0.500000 0.365349 0.250000 Li\n0.500000 0.876002 0.250000 Li\n0.000000 0.620386 0.250000 Li\n0.000000 0.906509 0.749999 Fe\n0.000000 0.093490 0.250000 Fe\n0.763248 0.874794 0.992159 O\n0.236752 0.874794 0.507839 O\n0.763248 0.125205 0.492160 O\n0.236752 0.125205 0.007840 O\n0.251239 0.619073 0.998439 F\n0.251239 0.380926 0.498440 F\n0.748760 0.619073 0.501559 F\n0.748760 0.380926 0.001560 F\n",
"nsites": 16,
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"elements": [
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"chemical_system": "F-Fe-Li-O",
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"volume": 142.08046629757962,
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"formula_full": "Li6 Fe2 O4 F4",
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{
"id": "jvasp-64150",
"created_at": "2022-09-04T14:36:03.838298Z",
"updated_at": "2022-09-04T14:36:03.838329Z",
"structure_string": "Ba4 Li1 Be1\n1.0\n-0.000000 5.153770 5.153770\n5.153770 0.000000 5.153770\n5.153770 5.153770 0.000000\nBa Li Be\n4 1 1\ndirect\n0.128128 0.623957 0.623957 Ba\n0.623957 0.623957 0.623957 Ba\n0.623957 0.128128 0.623957 Ba\n0.623957 0.623957 0.128128 Ba\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Be\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.021915236172146815,
"volume": 273.78212823577525,
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"formula_full": "Ba4 Li1 Be1",
"formula_reduced": "Ba4LiBe",
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"spacegroup": 216
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{
"id": "jvasp-21127",
"created_at": "2022-09-04T14:37:41.914960Z",
"updated_at": "2022-09-04T14:37:41.914978Z",
"structure_string": "K1 Rb2 Ti1 F6\n1.0\n5.489777 0.000000 3.169524\n1.829926 5.175812 3.169524\n-0.000000 0.000000 6.339049\nK Rb Ti F\n1 2 1 6\ndirect\n0.500001 0.500000 0.499999 K\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ti\n0.221292 0.778708 0.778708 F\n0.221292 0.778708 0.221290 F\n0.778709 0.221291 0.778708 F\n0.221292 0.221291 0.778708 F\n0.778709 0.221291 0.221290 F\n0.778710 0.778708 0.221290 F\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.055519135456831833,
"volume": 180.11807852763425,
"volume_molar": 10.846964223141471,
"formula_full": "K1 Rb2 Ti1 F6",
"formula_reduced": "KRb2TiF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-92252",
"created_at": "2022-09-04T14:35:59.678227Z",
"updated_at": "2022-09-04T14:35:59.678256Z",
"structure_string": "Li3 Mn1 O2 F2\n1.0\n-0.000003 1.988879 1.988880\n-4.397091 0.029130 -4.006885\n-4.397091 -4.006883 0.029130\nLi Mn O F\n3 1 2 2\ndirect\n0.000132 0.500598 0.000537 Li\n0.000149 0.500564 0.500564 Li\n0.000131 0.000537 0.500598 Li\n0.000274 0.000639 0.000644 Mn\n0.500338 0.772490 0.228847 O\n0.500337 0.228848 0.772489 O\n0.525904 0.263463 0.263463 F\n0.474674 0.737846 0.737846 F\n",
"nsites": 8,
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"density": 3.428629825543681,
"density_atomic": 0.11332692529457322,
"volume": 70.59222668580675,
"volume_molar": 5.313954070796956,
"formula_full": "Li3 Mn1 O2 F2",
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"formula_anonymous": "AB2C2D3",
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{
"id": "jvasp-34370",
"created_at": "2022-09-04T14:37:19.949736Z",
"updated_at": "2022-09-04T14:37:19.949764Z",
"structure_string": "K3 Sb2 N2 O6 F7\n1.0\n5.211260 0.000000 -1.974173\n-0.098486 7.141436 -0.259974\n0.057708 0.010679 8.017548\nK Sb N O F\n3 2 2 6 7\ndirect\n0.782853 0.258348 0.565707 K\n0.217146 0.741653 0.434294 K\n0.500000 0.500000 0.000000 K\n0.098043 0.249375 0.196087 Sb\n0.901956 0.750626 0.803914 Sb\n0.410923 0.075311 0.821848 N\n0.589076 0.924690 0.178153 N\n0.608085 0.100444 0.216170 O\n0.381687 0.839200 0.157879 O\n0.618313 0.160801 0.842123 O\n0.223810 0.160801 0.842122 O\n0.776190 0.839200 0.157879 O\n0.391914 0.899557 0.783831 O\n0.088772 0.575474 0.696590 F\n0.392182 0.424526 0.303411 F\n0.607818 0.575474 0.696590 F\n0.781530 0.868085 0.563061 F\n0.911228 0.424526 0.303411 F\n0.218470 0.131916 0.436940 F\n-0.000000 0.500000 0.000000 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.4287044926071637,
"density_atomic": 0.06684263240418928,
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"formula_full": "K3 Sb2 N2 O6 F7",
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{
"id": "jvasp-109636",
"created_at": "2022-09-04T14:38:16.752964Z",
"updated_at": "2022-09-04T14:38:16.752996Z",
"structure_string": "Rb1 Fe1 Cl3\n1.0\n4.931674 -0.000000 0.000000\n0.000000 4.931674 0.000000\n-0.000000 -0.000000 4.931674\nRb Fe Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 -0.000000 Cl\n-0.000000 0.500000 -0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
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"formula_full": "Rb1 Fe1 Cl3",
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"spacegroup": 221
},
{
"id": "jvasp-118066",
"created_at": "2022-09-04T14:38:53.595768Z",
"updated_at": "2022-09-04T14:38:53.595797Z",
"structure_string": "Sr2 H1 Cl1\n1.0\n-0.000000 3.714744 3.714744\n3.714744 0.000000 3.714744\n3.714744 3.714744 0.000000\nSr H Cl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.749999 0.749999 0.749999 Sr\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 Cl\n",
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{
"id": "jvasp-29258",
"created_at": "2022-09-04T14:37:39.362825Z",
"updated_at": "2022-09-04T14:37:39.362842Z",
"structure_string": "Zr12 C2 Cl28\n1.0\n9.446717 0.003360 -0.000000\n-1.052497 9.387903 -0.000000\n-0.000000 0.000000 11.527650\nZr C Cl\n12 2 28\ndirect\n0.453899 0.687846 0.882609 Zr\n0.187846 0.953899 0.617391 Zr\n0.312153 0.546100 0.117391 Zr\n0.546100 0.312153 0.117391 Zr\n0.953900 0.187847 0.617391 Zr\n0.812154 0.046100 0.382609 Zr\n0.687847 0.453899 0.882609 Zr\n0.351243 0.351243 0.892584 Zr\n0.148757 0.148757 0.392584 Zr\n0.851243 0.851243 0.607416 Zr\n0.648757 0.648757 0.107416 Zr\n0.046100 0.812153 0.382609 Zr\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.286234 0.536164 0.749309 Cl\n0.746461 0.253539 0.500000 Cl\n0.753540 0.246460 0.000000 Cl\n0.253539 0.746460 0.500000 Cl\n0.246460 0.753539 0.000000 Cl\n0.842989 0.842988 0.235008 Cl\n0.657011 0.657011 0.735008 Cl\n0.342989 0.342989 0.264992 Cl\n0.157011 0.157011 0.764992 Cl\n0.093597 0.593597 0.250000 Cl\n0.906403 0.406403 0.750000 Cl\n0.593597 0.093597 0.250000 Cl\n0.213766 0.963835 0.249309 Cl\n0.129000 0.379287 0.008724 Cl\n0.879287 0.629000 0.491276 Cl\n0.620713 0.871000 0.991276 Cl\n0.871000 0.620713 0.991276 Cl\n0.629000 0.879287 0.491276 Cl\n0.120713 0.371000 0.508724 Cl\n0.406403 0.906403 0.750000 Cl\n0.963836 0.213766 0.249309 Cl\n0.536164 0.286234 0.749309 Cl\n0.713766 0.463836 0.250691 Cl\n0.786234 0.036164 0.750691 Cl\n0.036164 0.786234 0.750691 Cl\n0.463836 0.713766 0.250691 Cl\n0.371000 0.120713 0.508724 Cl\n0.379287 0.129000 0.008724 Cl\n",
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],
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"volume": 1022.3688256646498,
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"formula_full": "Zr12 C2 Cl28",
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"spacegroup": 64
}
]
}