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{
"id": "jvasp-88392",
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{
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{
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"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.549020 4.549020 3.318106\n4.549020 -4.549020 3.318106\n4.549020 4.549020 -3.318106\nSr Cu B O\n2 4 4 12\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.852584 0.852584 0.228176 Cu\n0.624407 0.624407 0.771824 Cu\n0.147417 0.375593 0.000000 Cu\n0.375593 0.147417 0.000000 Cu\n0.950028 0.542074 0.000000 B\n0.457927 0.457927 0.407954 B\n0.542074 0.950028 0.000000 B\n0.049973 0.049973 0.592046 B\n0.830833 0.634476 0.000000 O\n0.634476 0.830833 0.000000 O\n0.169168 0.169168 0.803643 O\n0.923976 0.398867 0.818738 O\n0.580129 0.105239 0.181262 O\n0.601134 0.419872 0.525110 O\n0.894762 0.076024 0.474890 O\n0.076024 0.894762 0.474890 O\n0.419872 0.601134 0.525110 O\n0.398867 0.923976 0.818738 O\n0.105239 0.580129 0.181262 O\n0.365525 0.365525 0.196357 O\n",
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{
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"created_at": "2022-09-04T14:36:05.808257Z",
"updated_at": "2022-09-04T14:36:05.808282Z",
"structure_string": "Sr2 Co1 Br2 O2\n1.0\n3.824999 -0.000000 -0.874417\n-0.199897 3.819773 -0.874417\n0.153410 0.161648 9.474208\nSr Co Br O\n2 1 2 2\ndirect\n0.403617 0.403618 0.807235 Sr\n0.596381 0.596381 0.192763 Sr\n0.000000 0.000000 0.000000 Co\n0.178503 0.178503 0.357007 Br\n0.821496 0.821496 0.642993 Br\n-0.000000 0.500000 0.000001 O\n0.500000 0.000000 0.000001 O\n",
"nsites": 7,
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"elements": [
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{
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"created_at": "2022-09-04T14:36:06.248674Z",
"updated_at": "2022-09-04T14:36:06.248701Z",
"structure_string": "K2 Sc1 Tl1 Cl6\n1.0\n6.678943 -0.000000 3.856090\n2.226314 6.296968 3.856090\n-0.000000 -0.000000 7.712179\nK Sc Tl Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.499999 0.500000 0.500000 Tl\n0.773017 0.226983 0.226983 Cl\n0.226982 0.226983 0.773017 Cl\n0.226982 0.773018 0.773018 Cl\n0.226982 0.773018 0.226983 Cl\n0.773017 0.226983 0.773018 Cl\n0.773016 0.773018 0.226983 Cl\n",
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{
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"created_at": "2022-09-04T14:35:56.299813Z",
"updated_at": "2022-09-04T14:35:56.299825Z",
"structure_string": "Li4 V2 O1 F7\n1.0\n5.864386 0.007187 -0.013957\n2.889678 5.165613 -0.002213\n2.906095 1.583584 4.907537\nLi V O F\n4 2 1 7\ndirect\n0.997666 0.501894 0.501843 Li\n0.487595 0.508146 0.508214 Li\n0.890981 0.875124 0.875082 Li\n0.124045 0.115477 0.115518 Li\n0.487268 0.507995 0.991005 V\n0.487245 0.990996 0.508002 V\n0.285937 0.748092 0.748136 O\n0.258686 0.260199 0.724046 F\n0.258675 0.724002 0.260243 F\n0.725970 0.254933 0.254925 F\n0.251144 0.253464 0.253468 F\n0.747207 0.745136 0.745090 F\n0.748782 0.744754 0.269732 F\n0.748815 0.269781 0.744702 F\n",
"nsites": 14,
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{
"id": "jvasp-105671",
"created_at": "2022-09-04T14:35:49.567933Z",
"updated_at": "2022-09-04T14:35:49.567955Z",
"structure_string": "Rb2 Ag1 Sb1 Br6\n1.0\n6.824367 -0.000000 3.940050\n2.274789 6.434074 3.940050\n0.000000 -0.000000 7.880100\nRb Ag Sb Br\n2 1 1 6\ndirect\n0.750001 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.748883 0.251117 0.251118 Br\n0.251118 0.251117 0.748882 Br\n0.251118 0.748882 0.748882 Br\n0.251118 0.748882 0.251118 Br\n0.748883 0.251117 0.748882 Br\n0.748883 0.748882 0.251118 Br\n",
"nsites": 10,
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{
"id": "jvasp-88159",
"created_at": "2022-09-04T14:35:56.535629Z",
"updated_at": "2022-09-04T14:35:56.535657Z",
"structure_string": "Sr4 Li4 Co4 F24\n1.0\n5.202844 0.000000 -0.184147\n0.000000 8.663208 0.000000\n0.028578 0.000000 10.249571\nSr Li Co F\n4 4 4 24\ndirect\n0.253280 0.283541 0.500287 Sr\n0.746719 0.783541 -0.000287 Sr\n0.253280 0.216459 0.000287 Sr\n0.746720 0.716459 0.499713 Sr\n0.284290 0.918701 0.740088 Li\n0.715710 0.418701 0.759912 Li\n0.715710 0.081299 0.259912 Li\n0.284289 0.581299 0.240088 Li\n0.783361 0.418043 0.251684 Co\n0.216639 0.918043 0.248316 Co\n0.783361 0.081957 0.751684 Co\n0.216639 0.581957 0.748316 Co\n0.072139 0.092563 0.649546 F\n0.491118 0.547258 0.638263 F\n0.391676 0.774943 0.351225 F\n0.508881 0.452742 0.361737 F\n0.009587 0.456542 0.639448 F\n0.072139 0.407437 0.149546 F\n0.608323 0.225057 0.648774 F\n0.009587 0.043458 0.139448 F\n0.363902 0.421542 0.847116 F\n0.990412 0.543458 0.360551 F\n0.879637 0.249553 0.354967 F\n0.636097 0.578458 0.152884 F\n0.990412 0.956542 0.860551 F\n0.491118 0.952742 0.138263 F\n0.636098 0.921542 0.652884 F\n0.363902 0.078458 0.347116 F\n0.120363 0.750448 0.645033 F\n0.508882 0.047258 0.861737 F\n0.879637 0.250448 0.854967 F\n0.927861 0.907437 0.350454 F\n0.120363 0.749553 0.145033 F\n0.391677 0.725058 0.851225 F\n0.927861 0.592564 0.850454 F\n0.608323 0.274943 0.148774 F\n",
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{
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"created_at": "2022-09-04T14:35:55.376393Z",
"updated_at": "2022-09-04T14:35:55.376419Z",
"structure_string": "Na3 Cu2 Sb1 O6\n1.0\n5.201294 0.025473 -1.156823\n-2.506213 4.557741 -1.156823\n-0.037152 -0.063180 5.850876\nNa Cu Sb O\n3 2 1 6\ndirect\n0.826889 0.173110 0.500001 Na\n0.173111 0.826889 0.500001 Na\n0.500000 0.500000 0.500001 Na\n0.333277 0.666723 0.000001 Cu\n0.666723 0.333276 0.000000 Cu\n0.000000 0.000000 0.000000 Sb\n0.035705 0.364568 0.226910 O\n0.254827 0.254827 0.824369 O\n0.745173 0.745172 0.175632 O\n0.364568 0.035704 0.226909 O\n0.964295 0.635431 0.773092 O\n0.635432 0.964295 0.773092 O\n",
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{
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"created_at": "2022-09-04T14:36:00.983043Z",
"updated_at": "2022-09-04T14:36:00.983071Z",
"structure_string": "Ca12 Mn8 Si12 O48\n1.0\n9.882427 0.000000 -3.493966\n-4.941214 8.558433 -3.493966\n-0.000000 -0.000000 10.481897\nCa Mn Si O\n12 8 12 48\ndirect\n0.875001 0.625000 0.250000 Ca\n0.625001 0.875000 0.749999 Ca\n0.875000 0.749999 0.624999 Ca\n0.625000 0.249999 0.875000 Ca\n0.750001 0.625000 0.875000 Ca\n0.750001 0.125000 0.375000 Ca\n0.250001 0.375000 0.125000 Ca\n0.250000 0.875000 0.624999 Ca\n0.375000 0.749999 0.125000 Ca\n0.125000 0.249999 0.374999 Ca\n0.375001 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 1.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.500000 -0.000000 1.000000 Mn\n0.000000 0.000000 0.500001 Mn\n0.000000 0.500000 1.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250001 0.125000 0.875001 Si\n0.625000 0.749999 0.375000 Si\n0.250000 0.625000 0.374999 Si\n0.375001 0.625000 0.750000 Si\n0.875001 0.125000 0.750000 Si\n0.750001 0.375000 0.625000 Si\n0.125000 0.749999 0.875000 Si\n0.625001 0.375000 0.250000 Si\n0.375000 0.249999 0.625000 Si\n0.750001 0.875000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.875000 0.249999 0.125000 Si\n0.194251 0.204795 0.588431 O\n0.795205 0.411569 0.805749 O\n0.010545 0.305749 0.894181 O\n0.116364 0.605820 0.911569 O\n0.204795 0.588431 0.194251 O\n0.204796 0.116364 0.010545 O\n0.588431 0.194251 0.204795 O\n0.605820 0.194251 0.489456 O\n0.704796 0.694250 0.088431 O\n0.911570 0.295205 0.305749 O\n0.805750 0.795205 0.411569 O\n0.105820 0.616363 0.411569 O\n0.694251 0.088431 0.704795 O\n0.088432 0.704795 0.694251 O\n0.989456 0.795205 0.883635 O\n0.805750 0.510545 0.394180 O\n0.411569 0.105820 0.616364 O\n0.394181 0.805749 0.510544 O\n0.883636 0.989455 0.795204 O\n0.616364 0.411569 0.105820 O\n0.105820 0.989455 0.694251 O\n0.394180 0.088431 0.883636 O\n0.088432 0.883636 0.394180 O\n0.510544 0.616363 0.704795 O\n0.616364 0.704795 0.510544 O\n0.694251 0.105820 0.989455 O\n0.510544 0.394180 0.805749 O\n0.305749 0.911568 0.295204 O\n0.411570 0.805749 0.795205 O\n0.295205 0.489455 0.383635 O\n0.010545 0.204795 0.116364 O\n0.194251 0.489455 0.605819 O\n0.588431 0.894180 0.383635 O\n0.116364 0.010545 0.204795 O\n0.489456 0.605820 0.194251 O\n0.383636 0.588431 0.894180 O\n0.894181 0.010545 0.305749 O\n0.795205 0.883636 0.989455 O\n0.605820 0.911568 0.116363 O\n0.489456 0.383636 0.295204 O\n0.383637 0.295205 0.489455 O\n0.305750 0.894180 0.010544 O\n0.295205 0.305749 0.911569 O\n0.704796 0.510545 0.616363 O\n0.989456 0.694250 0.105819 O\n0.883636 0.394180 0.088430 O\n0.911570 0.116364 0.605820 O\n0.894180 0.383636 0.588431 O\n",
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{
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"structure_string": "Na2 In2 Si4 O12\n1.0\n5.297468 0.001745 1.183362\n1.395214 6.626424 0.567119\n0.006102 0.018243 6.795394\nNa In Si O\n2 2 4 12\ndirect\n0.250000 0.698178 0.301821 Na\n0.750000 0.301820 0.698178 Na\n0.250000 0.105017 0.894982 In\n0.750000 0.894981 0.105017 In\n0.749986 0.794638 0.621017 Si\n0.750014 0.378982 0.205361 Si\n0.249986 0.621016 0.794639 Si\n0.250013 0.205361 0.378983 Si\n0.519509 0.663256 0.637692 O\n0.154047 0.799041 0.961433 O\n0.323789 0.396300 0.889526 O\n0.345953 0.038566 0.200958 O\n0.176210 0.110473 0.603698 O\n0.654047 0.961432 0.799041 O\n0.845953 0.200958 0.038567 O\n0.019509 0.637692 0.663256 O\n0.480491 0.336743 0.362307 O\n0.980491 0.362306 0.336743 O\n0.676211 0.603698 0.110474 O\n0.823789 0.889525 0.396301 O\n",
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{
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"created_at": "2022-09-04T14:36:05.993955Z",
"updated_at": "2022-09-04T14:36:05.993971Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n-2.852803 3.330538 2.344166\n-1.426534 5.921940 -4.875823\n-2.982429 -3.342934 -2.353019\nLi Ti Ni O\n4 2 4 10\ndirect\n0.903734 0.192534 0.499997 Li\n0.099457 0.801078 0.499997 Li\n0.600545 0.798918 0.000001 Li\n0.796274 0.407456 0.000001 Li\n0.702535 0.594929 0.499997 Ti\n0.997465 0.005068 0.000000 Ti\n0.198455 0.603102 -0.000003 Ni\n0.399732 0.200526 0.000000 Ni\n0.300267 0.399482 0.499998 Ni\n0.501546 0.996904 0.500001 Ni\n0.547370 0.410650 0.254200 O\n0.849998 0.800000 0.749997 O\n0.658009 0.189352 0.754193 O\n0.459146 0.597695 0.735792 O\n0.943159 0.597696 0.264199 O\n0.041993 0.410650 0.745806 O\n0.240854 0.002305 0.764208 O\n0.350000 0.800000 0.250001 O\n0.756839 0.002303 0.235797 O\n0.152627 0.189350 0.245797 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.887410348666169,
"density_atomic": 0.11358142651844788,
"volume": 176.0851277629587,
"volume_molar": 5.302047125655607,
"formula_full": "Li4 Ti2 Ni4 O10",
"formula_reduced": "Li2TiNi2O5",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 2.121559063333333,
"spacegroup": 15
}
]
}