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{
"id": "jvasp-98067",
"created_at": "2022-09-04T14:35:46.726213Z",
"updated_at": "2022-09-04T14:35:46.726232Z",
"structure_string": "Ag8 N4 Cl4 O12\n1.0\n5.094440 0.000000 0.000000\n0.000000 6.449112 0.000000\n0.000000 0.000000 12.720976\nAg N Cl O\n8 4 4 12\ndirect\n0.250000 0.259116 0.034142 Ag\n0.750000 0.740884 0.965858 Ag\n0.250000 0.866144 0.752137 Ag\n0.750000 0.240884 0.534142 Ag\n0.750000 0.633855 0.252137 Ag\n0.250000 0.366145 0.747863 Ag\n0.250000 0.759116 0.465858 Ag\n0.750000 0.133855 0.247863 Ag\n0.750000 0.655773 0.645795 N\n0.250000 0.344227 0.354205 N\n0.750000 0.155773 0.854206 N\n0.250000 0.844227 0.145795 N\n0.250000 0.108363 0.588518 Cl\n0.250000 0.608362 0.911482 Cl\n0.750000 0.391637 0.088518 Cl\n0.750000 0.891637 0.411482 Cl\n0.750000 0.310419 0.792470 O\n0.033968 0.424100 0.385257 O\n0.466032 0.924100 0.114743 O\n0.250000 0.189580 0.292470 O\n0.966032 0.075900 0.885257 O\n0.533968 0.575900 0.614743 O\n0.466032 0.424100 0.385257 O\n0.250000 0.689580 0.207530 O\n0.966032 0.575900 0.614743 O\n0.033968 0.924100 0.114743 O\n0.750000 0.810419 0.707530 O\n0.533968 0.075900 0.885257 O\n",
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"formula_full": "Ag8 N4 Cl4 O12",
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{
"id": "jvasp-85785",
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"structure_string": "K2 H4 I6 O2\n1.0\n4.110159 0.000000 -2.014820\n0.000000 9.992311 0.000000\n-0.014324 0.000000 9.396564\nK H I O\n2 4 6 2\ndirect\n0.023964 0.239149 0.616382 K\n0.023964 0.760851 0.116382 K\n0.738406 0.194063 0.874451 H\n0.738405 0.805937 0.374451 H\n0.707679 0.348730 0.846678 H\n0.707679 0.651270 0.346678 H\n0.342777 0.536402 0.909903 I\n0.342777 0.463598 0.409904 I\n0.376453 0.754507 0.699679 I\n0.376452 0.245493 0.199679 I\n0.394099 0.974621 0.489801 I\n0.394099 0.025379 0.989801 I\n0.689827 0.262819 0.792304 O\n0.689826 0.737181 0.292304 O\n",
"nsites": 14,
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"volume": 385.6283802966376,
"volume_molar": 16.587917051408297,
"formula_full": "K2 H4 I6 O2",
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},
{
"id": "jvasp-9496",
"created_at": "2022-09-04T14:38:08.961775Z",
"updated_at": "2022-09-04T14:38:08.961798Z",
"structure_string": "Sr4 Mn2 S2 O6\n1.0\n3.953105 0.000000 0.000000\n0.000000 3.953105 0.000000\n0.000000 0.000000 13.539180\nSr Mn S O\n4 2 2 6\ndirect\n0.500001 0.000000 0.138175 Sr\n0.000000 0.500001 0.861825 Sr\n0.500001 0.000000 0.400362 Sr\n0.000000 0.500001 0.599638 Sr\n0.000000 0.500001 0.276707 Mn\n0.500001 0.000000 0.723293 Mn\n0.000000 0.500001 0.092652 S\n0.500001 0.000000 0.907348 S\n0.500001 0.500001 0.272593 O\n0.000000 0.000000 0.272593 O\n0.000000 0.000000 0.727407 O\n0.500001 0.500001 0.727407 O\n0.000000 0.500001 0.416378 O\n0.500001 0.000000 0.583622 O\n",
"nsites": 14,
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"elements": [
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"density": 4.8697825109408015,
"density_atomic": 0.06616967074485681,
"volume": 211.57729579738285,
"volume_molar": 9.101058977942827,
"formula_full": "Sr4 Mn2 S2 O6",
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"formula_anonymous": "ABC2D3",
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{
"id": "jvasp-112266",
"created_at": "2022-09-04T14:38:26.451508Z",
"updated_at": "2022-09-04T14:38:26.451527Z",
"structure_string": "Tb6 Se4 N2 O2\n1.0\n7.958267 0.002552 1.014951\n6.991031 3.802566 1.014951\n0.020107 0.005118 9.735504\nTb Se N O\n6 4 2 2\ndirect\n0.391966 0.391967 0.944939 Tb\n0.608034 0.608034 0.055060 Tb\n0.045930 0.045930 0.739741 Tb\n0.954070 0.954071 0.260258 Tb\n0.196185 0.196186 0.325488 Tb\n0.803814 0.803815 0.674511 Tb\n0.212960 0.212961 0.850523 Se\n0.787039 0.787040 0.149476 Se\n0.371721 0.371721 0.472754 Se\n0.628279 0.628280 0.527245 Se\n0.096563 0.096563 0.188453 N\n0.903437 0.903438 0.811546 N\n0.536737 0.536738 0.861147 O\n0.463263 0.463263 0.138852 O\n",
"nsites": 14,
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"formula_full": "Tb6 Se4 N2 O2",
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{
"id": "jvasp-47242",
"created_at": "2022-09-04T14:38:09.350294Z",
"updated_at": "2022-09-04T14:38:09.350322Z",
"structure_string": "Li8 V4 O4 F12\n1.0\n5.891732 0.000000 -0.000000\n-0.000000 5.891732 0.000000\n0.000000 0.000000 8.407655\nLi V O F\n8 4 4 12\ndirect\n0.243244 0.257937 0.371625 Li\n0.257937 0.756755 0.121625 Li\n0.264289 0.504663 0.748783 Li\n0.495337 0.264289 -0.001217 Li\n0.504663 0.735711 0.498783 Li\n0.735711 0.495337 0.248783 Li\n0.742062 0.243244 0.621625 Li\n0.756755 0.742062 0.871624 Li\n0.010203 0.245506 0.013739 V\n0.989797 0.754494 0.513739 V\n0.245506 0.989797 0.763738 V\n0.754494 0.010203 0.263739 V\n0.979055 0.233620 0.234259 O\n0.766379 0.979055 0.484259 O\n0.233620 0.020945 0.984258 O\n0.020945 0.766379 0.734258 O\n0.013068 0.256396 0.759320 F\n0.256396 0.986932 0.509320 F\n0.248326 0.489572 0.995799 F\n0.246957 0.520934 0.501472 F\n0.479066 0.246957 0.751472 F\n0.489572 0.751674 0.745800 F\n0.510427 0.248326 0.245800 F\n0.520934 0.753043 0.251472 F\n0.751674 0.510427 0.495800 F\n0.753043 0.479066 0.001472 F\n0.743604 0.013068 0.009321 F\n0.986932 0.743604 0.259321 F\n",
"nsites": 28,
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"density_atomic": 0.0959394405157071,
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"formula_full": "Li8 V4 O4 F12",
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{
"id": "jvasp-25872",
"created_at": "2022-09-04T14:38:15.664449Z",
"updated_at": "2022-09-04T14:38:15.664471Z",
"structure_string": "Al2 S2 Cl6 O4\n1.0\n6.127764 0.082250 0.044033\n-2.417242 6.812268 -0.116792\n-2.086350 -1.370545 7.341605\nAl S Cl O\n2 2 6 4\ndirect\n0.720386 0.199516 0.844922 Al\n0.279614 0.800484 0.155079 Al\n0.376835 0.748238 0.760836 S\n0.623165 0.251761 0.239164 S\n0.900189 0.722811 0.088615 Cl\n0.063433 0.801359 0.618696 Cl\n0.099810 0.277188 0.911385 Cl\n0.444017 0.657290 0.346931 Cl\n0.936567 0.198640 0.381305 Cl\n0.555983 0.342709 0.653069 Cl\n0.581431 0.932478 0.758601 O\n0.633363 0.231057 0.046223 O\n0.366637 0.768943 0.953778 O\n0.418569 0.067522 0.241400 O\n",
"nsites": 14,
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"density_atomic": 0.04549320343957384,
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"formula_full": "Al2 S2 Cl6 O4",
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},
{
"id": "jvasp-117397",
"created_at": "2022-09-04T14:38:26.466608Z",
"updated_at": "2022-09-04T14:38:26.466623Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n5.117299 -0.024434 -0.969565\n-2.341510 5.483746 -1.045428\n0.087955 0.004795 10.312150\nLi Mn O F\n8 4 4 12\ndirect\n0.250000 0.375001 0.250000 Li\n0.250002 0.875000 0.250000 Li\n0.750000 0.625003 0.750001 Li\n0.750000 0.125003 0.750000 Li\n0.311639 0.801001 0.862534 Li\n0.311638 0.301000 0.862534 Li\n0.188363 0.449002 0.637466 Li\n0.188362 0.949002 0.637466 Li\n0.856400 0.550809 0.377855 Mn\n0.643603 0.699193 0.122146 Mn\n0.856402 0.050811 0.377855 Mn\n0.643600 0.199190 0.122146 Mn\n0.574652 0.732222 0.299462 O\n0.574651 0.232219 0.299460 O\n0.925352 0.017783 0.200541 O\n0.925351 0.517781 0.200539 O\n0.443619 0.790130 0.699028 F\n0.443619 0.290129 0.699028 F\n0.056384 0.459873 0.800973 F\n0.056383 0.959873 0.800973 F\n0.849780 0.586379 0.560089 F\n0.849781 0.086379 0.560088 F\n0.650223 0.663624 0.939912 F\n0.650222 0.163623 0.939913 F\n0.338110 0.376883 0.068696 F\n0.338111 0.876884 0.068696 F\n0.161891 0.373118 0.431304 F\n0.161892 0.873119 0.431305 F\n",
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{
"id": "jvasp-27011",
"created_at": "2022-09-04T14:38:35.416984Z",
"updated_at": "2022-09-04T14:38:35.417010Z",
"structure_string": "Ta12 Al8 Co4 C4\n1.0\n7.109739 0.000000 4.104810\n2.369913 6.703126 4.104810\n0.000000 0.000000 8.209619\nTa Al Co C\n12 8 4 4\ndirect\n0.313787 0.936213 0.936213 Ta\n0.063788 0.063788 0.686213 Ta\n0.686212 0.686213 0.063788 Ta\n0.063787 0.686213 0.686213 Ta\n0.063787 0.686213 0.063788 Ta\n0.686212 0.063788 0.686212 Ta\n0.936212 0.313788 0.936213 Ta\n0.936212 0.936213 0.313788 Ta\n0.313787 0.313788 0.936213 Ta\n0.313787 0.936213 0.313788 Ta\n0.686212 0.063788 0.063788 Ta\n0.936212 0.313788 0.313788 Ta\n0.706933 0.706934 0.706934 Al\n0.293066 0.293067 0.620801 Al\n0.293066 0.620802 0.293067 Al\n0.620801 0.293067 0.293067 Al\n0.706933 0.706934 0.379199 Al\n0.379198 0.706934 0.706934 Al\n0.293066 0.293067 0.293067 Al\n0.706933 0.379199 0.706933 Al\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.500000 -0.000000 0.500000 Co\n0.500000 -0.000000 -0.000000 C\n0.000000 0.000000 0.000000 C\n-0.000000 -0.000000 0.500000 C\n-0.000000 0.500000 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:38:36.164038Z",
"updated_at": "2022-09-04T14:38:36.164065Z",
"structure_string": "Sr2 Ni1 O3 F1\n1.0\n3.662350 0.045268 -6.109430\n-0.241865 3.654635 -6.109430\n-0.041850 -0.045268 7.122934\nSr Ni O F\n2 1 3 1\ndirect\n0.634449 0.634449 -0.000001 Sr\n0.361376 0.361376 -0.000001 Sr\n0.977288 0.977288 -0.000002 Ni\n0.502804 0.002804 0.500000 O\n0.002803 0.502803 0.499998 O\n0.827808 0.827809 -0.000001 O\n0.175967 0.175967 -0.000000 F\n",
"nsites": 7,
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"formula_full": "Sr2 Ni1 O3 F1",
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"spacegroup": 107
},
{
"id": "jvasp-112772",
"created_at": "2022-09-04T14:38:43.184340Z",
"updated_at": "2022-09-04T14:38:43.184364Z",
"structure_string": "Sr4 Co2 Cl2 O6\n1.0\n3.838179 -0.000000 0.000000\n0.000000 3.838179 0.000000\n-0.000000 -0.000000 14.616739\nSr Co Cl O\n4 2 2 6\ndirect\n-0.000000 0.500000 0.093754 Sr\n0.500000 0.000000 0.906246 Sr\n-0.000000 0.500000 0.341472 Sr\n0.500000 0.000000 0.658528 Sr\n0.500000 0.000000 0.209476 Co\n-0.000000 0.500000 0.790525 Co\n0.500000 0.000000 0.424992 Cl\n-0.000000 0.500000 0.575008 Cl\n-0.000000 0.500000 0.925272 O\n0.500000 0.000000 0.074728 O\n0.500000 0.500000 0.772652 O\n0.500000 0.500000 0.227348 O\n0.000000 0.000000 0.227348 O\n0.000000 0.000000 0.772652 O\n",
"nsites": 14,
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],
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"volume": 215.32821588050388,
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"formula_full": "Sr4 Co2 Cl2 O6",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 129
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{
"id": "jvasp-54593",
"created_at": "2022-09-04T14:38:36.788773Z",
"updated_at": "2022-09-04T14:38:36.788800Z",
"structure_string": "K8 Rb4 Bi4 Se12\n1.0\n9.863491 0.000000 0.000000\n0.000000 9.863491 0.000000\n-0.000000 -0.000000 9.863491\nK Rb Bi Se\n8 4 4 12\ndirect\n0.178953 0.678953 0.821047 K\n0.678953 0.821047 0.178953 K\n0.821047 0.178953 0.678953 K\n0.321047 0.321047 0.321047 K\n0.685693 0.185693 0.314307 K\n0.185693 0.314307 0.685693 K\n0.314307 0.685693 0.185693 K\n0.814307 0.814307 0.814307 K\n0.928810 0.428810 0.071190 Rb\n0.428810 0.071190 0.928810 Rb\n0.071190 0.928810 0.428810 Rb\n0.571190 0.571190 0.571190 Rb\n0.035814 0.035814 0.035814 Bi\n0.535814 0.464186 0.964186 Bi\n0.964186 0.535814 0.464186 Bi\n0.464186 0.964186 0.535814 Bi\n0.001655 0.773066 0.108013 Se\n0.891987 0.501655 0.726934 Se\n0.273066 0.391987 0.998345 Se\n0.501655 0.726934 0.891987 Se\n0.391987 0.998345 0.273066 Se\n0.773066 0.108013 0.001655 Se\n0.998345 0.273066 0.391987 Se\n0.108013 0.001655 0.773066 Se\n0.726934 0.891987 0.501655 Se\n0.498345 0.226934 0.608013 Se\n0.608013 0.498345 0.226934 Se\n0.226934 0.608013 0.498345 Se\n",
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],
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"volume": 959.6037974072011,
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"formula_full": "K8 Rb4 Bi4 Se12",
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},
{
"id": "jvasp-113110",
"created_at": "2022-09-04T14:38:47.175311Z",
"updated_at": "2022-09-04T14:38:47.175339Z",
"structure_string": "Cr4 Fe2 Se2 S6\n1.0\n6.086377 -0.041692 -3.480346\n-2.056908 5.737444 -3.465458\n-0.000077 0.041692 7.011191\nCr Fe Se S\n4 2 2 6\ndirect\n0.246495 0.495523 0.750972 Cr\n0.744551 0.495523 0.249027 Cr\n0.748043 0.486284 0.738238 Cr\n0.748044 0.009804 0.261760 Cr\n0.396562 0.896562 0.499999 Fe\n0.117138 0.117138 -0.000000 Fe\n0.997870 0.752714 0.245155 Se\n0.507559 0.752714 0.754843 Se\n0.503585 0.736608 0.233023 S\n0.503585 0.270562 0.766976 S\n0.513017 0.252614 0.260402 S\n0.992212 0.252614 0.739597 S\n0.990668 0.259878 0.269210 S\n0.990667 0.721456 0.730788 S\n",
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],
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"volume": 245.40755207444718,
"volume_molar": 10.55627730113822,
"formula_full": "Cr4 Fe2 Se2 S6",
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}
]
}