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{
"id": "jvasp-117631",
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"updated_at": "2022-09-04T14:38:53.476161Z",
"structure_string": "Ca1 Be1 Br1\n1.0\n3.717692 -0.000000 -0.000000\n0.000000 3.717692 -0.000000\n-0.000000 0.000000 7.806199\nCa Be Br\n1 1 1\ndirect\n0.000000 0.000000 0.018708 Ca\n0.000000 0.000000 0.383294 Be\n0.000000 0.000000 0.649245 Br\n",
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{
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{
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"structure_string": "P8\n1.0\n5.507151 0.007028 0.029847\n0.031634 6.120909 0.609048\n0.009376 0.025594 6.151157\nP\n8\ndirect\n0.236956 0.146356 0.146356 P\n0.763044 0.853644 0.853645 P\n0.570728 0.280674 0.280674 P\n0.429272 0.719326 0.719327 P\n0.243567 0.492109 0.222503 P\n0.756433 0.777497 0.507892 P\n0.756433 0.507891 0.777498 P\n0.243567 0.222502 0.492109 P\n",
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{
"id": "jvasp-26005",
"created_at": "2022-09-04T14:38:35.427338Z",
"updated_at": "2022-09-04T14:38:35.427360Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n6.479960 0.002749 -0.679921\n-0.755280 6.435795 -0.679921\n0.002444 0.002749 6.515533\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.806825 0.588755 0.949130 H\n0.411245 0.050870 0.193175 H\n0.050869 0.193174 0.411245 H\n0.193174 0.411245 0.050870 H\n0.675866 0.190629 0.819328 H\n0.190628 0.819328 0.675866 H\n0.819328 0.675866 0.190629 H\n0.324133 0.809371 0.180672 H\n0.809371 0.180672 0.324134 H\n0.180671 0.324134 0.809371 H\n0.588754 0.949130 0.806825 H\n0.949130 0.806825 0.588755 H\n0.694982 0.059391 0.878451 O\n0.878451 0.694982 0.059390 O\n0.305018 0.940609 0.121549 O\n0.940609 0.121549 0.305018 O\n0.121548 0.305018 0.940609 O\n0.059390 0.878451 0.694982 O\n0.656424 0.431075 0.741137 F\n0.431075 0.741137 0.656424 F\n0.741137 0.656424 0.431075 F\n0.343575 0.568924 0.258863 F\n0.568924 0.258863 0.343575 F\n0.258862 0.343575 0.568924 F\n",
"nsites": 26,
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"density_atomic": 0.09567281536732383,
"volume": 271.75953691940856,
"volume_molar": 6.2945160930811355,
"formula_full": "Ti1 Mn1 H12 O6 F6",
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{
"id": "jvasp-1076",
"created_at": "2022-09-04T14:36:37.282662Z",
"updated_at": "2022-09-04T14:36:37.282681Z",
"structure_string": "Mg2 Si1\n1.0\n3.891768 0.000000 2.246913\n1.297256 3.669194 2.246913\n0.000000 0.000000 4.493827\nMg Si\n2 1\ndirect\n0.750002 0.749999 0.749999 Mg\n0.250001 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Si\n",
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"volume": 64.17028478693351,
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"formula_full": "Mg2 Si1",
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{
"id": "jvasp-105860",
"created_at": "2022-09-04T14:35:55.762453Z",
"updated_at": "2022-09-04T14:35:55.762488Z",
"structure_string": "Sr1 Ca3\n1.0\n5.107462 0.002900 -4.510733\n-1.036956 5.001090 -4.510733\n-0.002359 -0.002900 6.814167\nSr Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.749999 0.250000 0.500000 Ca\n0.249999 0.750000 0.500000 Ca\n0.499999 0.500000 0.000000 Ca\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-110470",
"created_at": "2022-09-04T14:38:39.204622Z",
"updated_at": "2022-09-04T14:38:39.204647Z",
"structure_string": "Sr1 Ca3\n1.0\n5.582366 -0.000000 -0.000000\n-0.000000 5.582366 -0.000000\n0.000000 -0.000000 5.582366\nSr Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n",
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},
{
"id": "jvasp-97332",
"created_at": "2022-09-04T14:36:05.007558Z",
"updated_at": "2022-09-04T14:36:05.007584Z",
"structure_string": "Si12 O24\n1.0\n4.984739 -0.000000 0.000000\n0.000000 10.857892 -2.502827\n-0.000000 0.030723 11.142577\nSi O\n12 24\ndirect\n0.376485 0.380376 0.619624 Si\n0.514538 0.993758 0.416446 Si\n0.014538 0.006241 0.583554 Si\n0.014538 0.416446 0.993758 Si\n0.907512 0.755599 0.659518 Si\n0.514538 0.583554 0.006241 Si\n0.907512 0.340481 0.244401 Si\n0.407512 0.659518 0.755599 Si\n0.375194 0.723214 0.276786 Si\n0.875194 0.276786 0.723214 Si\n0.407512 0.244401 0.340482 Si\n0.876486 0.619624 0.380376 Si\n0.098343 0.706215 0.757000 O\n0.432176 0.681281 0.130740 O\n0.932176 0.318718 0.869260 O\n0.598344 0.757000 0.706215 O\n0.098343 0.243000 0.293784 O\n0.598344 0.293784 0.243000 O\n0.495263 0.106406 0.347038 O\n0.820493 0.537179 0.018726 O\n0.995263 0.893593 0.652962 O\n0.495263 0.652962 0.893593 O\n0.995263 0.347038 0.106406 O\n0.941568 0.662068 0.525914 O\n0.441568 0.337931 0.474086 O\n0.941568 0.474086 0.337932 O\n0.320493 0.018726 0.537179 O\n0.441568 0.525914 0.662068 O\n0.562795 0.303557 0.696443 O\n0.432176 0.869260 0.318718 O\n0.932176 0.130740 0.681282 O\n0.062942 0.353739 0.646261 O\n0.562942 0.646261 0.353739 O\n0.320493 0.462821 0.981274 O\n0.062795 0.696442 0.303557 O\n0.820493 0.981273 0.462821 O\n",
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{
"id": "jvasp-118801",
"created_at": "2022-09-04T14:38:29.176162Z",
"updated_at": "2022-09-04T14:38:29.176178Z",
"structure_string": "Na3 Se1\n1.0\n7.712992 1.187673 -0.435565\n2.154939 -4.304587 -0.273679\n-1.227421 -3.093389 -3.488567\nNa Se\n3 1\ndirect\n0.168529 0.806549 0.089317 Na\n0.519625 0.122268 0.107187 Na\n0.870708 0.437797 0.124828 Na\n0.019640 0.622152 0.607088 Se\n",
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},
{
"id": "jvasp-118803",
"created_at": "2022-09-04T14:38:50.470919Z",
"updated_at": "2022-09-04T14:38:50.470936Z",
"structure_string": "Na3 Se1\n1.0\n4.774316 -0.674861 0.071244\n1.801409 -4.467104 0.207169\n0.055132 -0.264788 -6.145760\nNa Se\n3 1\ndirect\n0.943486 0.413022 0.079899 Na\n0.610158 0.079767 0.430916 Na\n0.276896 0.746166 0.728771 Na\n0.943518 0.412977 0.579891 Se\n",
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},
{
"id": "jvasp-114985",
"created_at": "2022-09-04T14:38:43.585156Z",
"updated_at": "2022-09-04T14:38:43.585184Z",
"structure_string": "Ge1 Cl2\n1.0\n6.989404 0.000000 0.000000\n0.000000 4.411266 0.000000\n0.000000 0.000000 3.898450\nGe Cl\n1 2\ndirect\n0.000000 0.332479 0.000000 Ge\n0.246872 0.009761 0.000000 Cl\n0.753128 0.009761 0.000000 Cl\n",
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{
"id": "jvasp-33064",
"created_at": "2022-09-04T14:37:05.281564Z",
"updated_at": "2022-09-04T14:37:05.281591Z",
"structure_string": "Si2 H12 N4 F8\n1.0\n4.968381 0.000000 -0.533674\n0.000000 7.159268 0.000000\n-0.349797 0.000000 6.546509\nSi H N F\n2 12 4 8\ndirect\n-0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.229830 0.830011 0.310025 H\n0.770170 0.169990 0.689976 H\n0.229829 0.669990 0.810025 H\n0.208677 0.060415 0.357381 H\n0.791323 0.560415 0.142620 H\n0.770170 0.330011 0.189976 H\n0.208677 0.439585 0.857381 H\n0.443516 0.980690 0.223293 H\n0.556484 0.480690 0.276707 H\n0.556484 0.019310 0.776707 H\n0.443515 0.519311 0.723293 H\n0.791322 0.939585 0.642620 H\n0.246967 0.962117 0.250268 N\n0.753033 0.462117 0.249733 N\n0.246966 0.537884 0.750268 N\n0.753032 0.037884 0.749733 N\n0.243854 0.571122 0.358610 F\n0.113921 0.274797 0.497534 F\n0.886079 0.774798 0.002466 F\n0.886079 0.725203 0.502466 F\n0.113920 0.225203 0.997534 F\n0.756145 0.428878 0.641391 F\n0.243854 0.928878 0.858610 F\n0.756145 0.071122 0.141391 F\n",
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