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{
"id": "jvasp-111350",
"created_at": "2022-09-04T14:38:49.968261Z",
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"structure_string": "Na1 Ti2 Bi1 O6\n1.0\n5.413554 0.030924 0.000000\n-0.029962 5.413559 0.000000\n0.000000 -0.000000 4.304414\nNa Ti Bi O\n1 2 1 6\ndirect\n0.000000 0.000000 0.581086 Na\n0.500000 -0.000000 0.027296 Ti\n0.000000 0.500000 0.027296 Ti\n0.500000 0.500000 0.608424 Bi\n0.500000 -0.000000 0.436883 O\n0.000000 0.500000 0.436883 O\n0.743263 0.743263 0.925481 O\n0.256736 0.256736 0.925481 O\n0.743164 0.256835 0.925582 O\n0.256836 0.743164 0.925582 O\n",
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{
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"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.923511 -0.017912 1.696167\n4.627728 3.697627 1.696167\n-0.000402 -0.000140 6.262673\nLi V Fe O\n2 3 1 8\ndirect\n0.941727 0.941729 0.321508 Li\n0.058082 0.058082 0.653796 Li\n0.718130 0.718132 0.704631 V\n0.609811 0.609813 0.294559 V\n0.385019 0.385020 0.724308 V\n0.285956 0.285956 0.303887 Fe\n0.889057 0.889059 0.676025 O\n0.767889 0.767891 0.353674 O\n0.655737 0.655739 0.994104 O\n0.559699 0.559700 0.646817 O\n0.442471 0.442472 0.354318 O\n0.344350 0.344351 0.006148 O\n0.226720 0.226720 0.653359 O\n0.115350 0.115351 0.312868 O\n",
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{
"id": "jvasp-111219",
"created_at": "2022-09-04T14:38:49.033128Z",
"updated_at": "2022-09-04T14:38:49.033146Z",
"structure_string": "Rb2 Cu1 Bi1 Br6\n1.0\n6.721847 -0.000000 3.880860\n2.240616 6.337418 3.880860\n0.000000 -0.000000 7.761721\nRb Cu Bi Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.738830 0.261170 0.261170 Br\n0.261171 0.261170 0.738829 Br\n0.261171 0.738830 0.738829 Br\n0.261171 0.738830 0.261170 Br\n0.738830 0.261170 0.738829 Br\n0.738830 0.738830 0.261170 Br\n",
"nsites": 10,
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],
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"density_atomic": 0.030244123044493972,
"volume": 330.6427495116453,
"volume_molar": 19.911771788325495,
"formula_full": "Rb2 Cu1 Bi1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-111203",
"created_at": "2022-09-04T14:38:49.037517Z",
"updated_at": "2022-09-04T14:38:49.037538Z",
"structure_string": "Na2 Tl1 Cu1 Br6\n1.0\n6.599524 0.000000 3.810237\n2.199841 6.222091 3.810237\n-0.000000 -0.000000 7.620474\nNa Tl Cu Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.737239 0.262760 0.262761 Br\n0.262760 0.262760 0.737240 Br\n0.262760 0.737240 0.737240 Br\n0.262760 0.737240 0.262761 Br\n0.737239 0.262760 0.737240 Br\n0.737239 0.737240 0.262761 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.031957223738755654,
"volume": 312.9182960869234,
"volume_molar": 18.8443802541481,
"formula_full": "Na2 Tl1 Cu1 Br6",
"formula_reduced": "Na2TlCuBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-119349",
"created_at": "2022-09-04T14:38:49.220507Z",
"updated_at": "2022-09-04T14:38:49.220535Z",
"structure_string": "Li4 Mn1 P6 O18\n1.0\n6.638374 0.115127 -2.623276\n-2.174226 6.472070 -2.539025\n0.463874 -0.389218 7.555465\nLi Mn P O\n4 1 6 18\ndirect\n0.389827 0.145143 0.572841 Li\n0.482998 0.529387 0.986201 Li\n0.602122 0.845724 0.416360 Li\n0.229902 0.941435 0.099892 Li\n0.796983 0.072282 0.927391 Mn\n0.994491 0.750694 0.323603 P\n0.220155 0.447215 0.247601 P\n0.317916 0.766040 0.672807 P\n0.680652 0.228306 0.330858 P\n0.009325 0.253653 0.676392 P\n0.776516 0.548317 0.749783 P\n0.293977 0.527211 0.500028 O\n0.092407 0.785898 0.566205 O\n0.771391 0.734634 0.260626 O\n0.379445 0.566038 0.212119 O\n0.010378 0.515073 0.195285 O\n0.345685 0.772343 0.878012 O\n0.845048 0.784531 0.864391 O\n0.704816 0.468243 0.497069 O\n0.231943 0.271176 0.741263 O\n0.657419 0.217001 0.123671 O\n0.987558 0.484194 0.804354 O\n0.619016 0.426912 0.785044 O\n0.480700 0.918593 0.665240 O\n0.909966 0.213510 0.435066 O\n0.521903 0.077335 0.339682 O\n0.863326 0.093657 0.689333 O\n0.143466 0.209401 0.129931 O\n0.140644 0.906057 0.308932 O\n",
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"formula_full": "Li4 Mn1 P6 O18",
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},
{
"id": "jvasp-119130",
"created_at": "2022-09-04T14:38:48.674502Z",
"updated_at": "2022-09-04T14:38:48.674518Z",
"structure_string": "Ti2 Nb2 Ga2 O12\n1.0\n4.674016 -0.000000 0.000000\n0.000000 4.674016 0.000000\n-0.000000 -0.000000 9.079525\nTi Nb Ga O\n2 2 2 12\ndirect\n0.500000 0.500000 0.499702 Ti\n0.000000 0.000000 0.999702 Ti\n0.500000 0.500000 0.833398 Nb\n0.000000 0.000000 0.333397 Nb\n0.500000 0.500000 0.167536 Ga\n0.000000 0.000000 0.667537 Ga\n0.700157 0.700157 0.000132 O\n0.304029 0.304029 0.664220 O\n0.306177 0.306177 0.335331 O\n0.299844 0.299844 0.000132 O\n0.806177 0.193823 0.835331 O\n0.193823 0.806177 0.835331 O\n0.804030 0.195971 0.164219 O\n0.693824 0.693824 0.335331 O\n0.200156 0.799845 0.500133 O\n0.195971 0.804030 0.164219 O\n0.799845 0.200156 0.500133 O\n0.695972 0.695972 0.664220 O\n",
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"formula_full": "Ti2 Nb2 Ga2 O12",
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},
{
"id": "jvasp-119274",
"created_at": "2022-09-04T14:38:48.677267Z",
"updated_at": "2022-09-04T14:38:48.677302Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n2.885564 -0.000048 -0.000004\n0.000150 8.915062 4.068829\n0.000013 -0.008249 8.119698\nLi V O F\n8 4 8 4\ndirect\n-0.000002 0.333577 0.833243 Li\n-0.000001 0.333586 0.333226 Li\n0.499997 0.499747 0.000102 Li\n0.499997 0.499734 0.500123 Li\n0.999996 0.645448 0.677268 Li\n0.999997 0.645439 0.177279 Li\n0.500000 0.187875 0.156082 Li\n0.499999 0.187878 0.656073 Li\n0.000001 0.014262 0.992894 V\n0.499999 0.819075 0.840444 V\n0.000001 0.014262 0.492892 V\n0.499999 0.819073 0.340445 V\n0.500001 0.162953 0.918544 O\n0.500000 0.162954 0.418540 O\n-0.000001 0.670384 0.914791 O\n-0.000001 0.670381 0.414792 O\n0.499999 0.844333 0.577825 O\n0.500001 0.844331 0.077827 O\n0.000001 0.989007 0.755512 O\n0.000001 0.989002 0.255517 O\n0.999998 0.338253 0.080861 F\n0.499996 0.495094 0.752435 F\n0.499997 0.495090 0.252435 F\n-0.000000 0.338254 0.580862 F\n",
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{
"id": "jvasp-116679",
"created_at": "2022-09-04T14:38:52.483664Z",
"updated_at": "2022-09-04T14:38:52.483690Z",
"structure_string": "Mg3 Fe3 P4 O16\n1.0\n5.136158 -0.005393 0.010027\n-0.582794 7.592835 -0.063099\n0.000897 -0.083072 8.261855\nMg Fe P O\n3 3 4 16\ndirect\n-0.000743 0.500226 0.500024 Mg\n0.502367 0.998195 0.000195 Mg\n0.403346 0.891598 0.641289 Mg\n0.906652 0.394429 0.865752 Fe\n0.594355 0.114218 0.361615 Fe\n0.090352 0.607482 0.135159 Fe\n0.041506 0.189881 0.195956 P\n0.536555 0.693471 0.304931 P\n0.459964 0.307304 0.697279 P\n0.961238 0.808973 0.800746 P\n0.549315 0.249698 0.868288 O\n0.693823 0.887015 0.797961 O\n0.192628 0.388182 0.699990 O\n0.955253 0.252376 0.367646 O\n0.449370 0.752501 0.134021 O\n0.052470 0.744466 0.631339 O\n0.826157 0.051310 0.138259 O\n0.552996 0.853483 0.425157 O\n0.183752 0.944639 0.855569 O\n0.676632 0.442813 0.638908 O\n0.060128 0.349159 0.080099 O\n0.805644 0.614669 0.302034 O\n0.938610 0.652465 0.920111 O\n0.436007 0.143442 0.581807 O\n0.320767 0.555065 0.359620 O\n0.310880 0.112957 0.196235 O\n",
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{
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"created_at": "2022-09-04T14:38:54.551016Z",
"updated_at": "2022-09-04T14:38:54.551044Z",
"structure_string": "Mn2 V2 P4 O16\n1.0\n4.779385 0.016395 -0.000008\n-0.245145 9.806703 0.000027\n0.000012 -0.000017 5.805997\nMn V P O\n2 2 4 16\ndirect\n0.929474 0.276598 0.250000 Mn\n0.070525 0.723402 0.750001 Mn\n0.436945 0.223515 0.750000 V\n0.563055 0.776484 0.250000 V\n0.396058 0.088063 0.250000 P\n0.603940 0.911937 0.750001 P\n0.876790 0.408207 0.750000 P\n0.123209 0.591791 0.250000 P\n0.717019 0.333424 0.545860 O\n0.717018 0.333424 0.954141 O\n0.743349 0.837480 0.961328 O\n0.743349 0.837481 0.538673 O\n0.256651 0.162518 0.461324 O\n0.256652 0.162518 0.038677 O\n0.831072 0.560948 0.750000 O\n0.287095 0.890689 0.750001 O\n0.811992 0.622202 0.250000 O\n0.188010 0.377797 0.750001 O\n0.282981 0.666574 0.045862 O\n0.712902 0.109310 0.250000 O\n0.321883 0.935559 0.250000 O\n0.678117 0.064441 0.750000 O\n0.168925 0.439051 0.250000 O\n0.282981 0.666574 0.454138 O\n",
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{
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"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n7.387239 0.019769 0.076491\n0.122001 7.386258 0.076491\n0.039747 0.039201 10.546718\nZr Cr Ag S\n4 4 4 16\ndirect\n-0.000125 0.249704 0.624781 Zr\n0.749704 -0.000125 0.374781 Zr\n0.499875 0.749704 0.124781 Zr\n0.249704 0.499875 0.874781 Zr\n0.000059 0.750066 0.625068 Cr\n0.750066 0.500059 0.875068 Cr\n0.250066 0.000059 0.375068 Cr\n0.500059 0.250066 0.125068 Cr\n0.985123 0.515195 0.250161 Ag\n0.485123 0.015195 0.750161 Ag\n0.515195 0.485123 0.500161 Ag\n0.015195 0.985123 0.000161 Ag\n0.772363 0.516214 0.644273 S\n0.992805 0.269668 0.868588 S\n0.227943 0.983841 0.605919 S\n0.516214 0.272363 0.894273 S\n0.269667 0.492805 0.118588 S\n0.507013 0.730135 0.881210 S\n0.730135 0.007013 0.131210 S\n0.769668 0.992805 0.618588 S\n0.272363 0.016214 0.144273 S\n0.492805 0.769668 0.368588 S\n0.727943 0.483841 0.105919 S\n0.016214 0.772363 0.394273 S\n0.983841 0.727943 0.855919 S\n0.007013 0.230135 0.381210 S\n0.483841 0.227943 0.355919 S\n0.230135 0.507013 0.631210 S\n",
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{
"id": "jvasp-117281",
"created_at": "2022-09-04T14:38:49.009885Z",
"updated_at": "2022-09-04T14:38:49.009904Z",
"structure_string": "Li2 Co3 Ni1 O8\n1.0\n4.836661 -0.066219 -2.848705\n1.601207 4.679338 -2.831413\n0.103826 0.047036 5.613284\nLi Co Ni O\n2 3 1 8\ndirect\n0.500007 0.500001 0.999989 Li\n0.000001 0.500000 0.499998 Li\n0.500000 1.000000 0.500002 Co\n0.499998 0.000002 0.000001 Co\n-0.000000 0.000001 0.500001 Co\n0.000001 0.999998 0.000002 Ni\n0.765115 0.210912 0.234897 O\n0.234886 0.789089 0.765106 O\n0.264858 0.210395 0.735127 O\n0.735141 0.789609 0.264877 O\n0.264942 0.205502 0.237105 O\n0.763023 0.205423 0.735172 O\n0.236978 0.794577 0.264834 O\n0.735058 0.794497 0.762900 O\n",
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{
"id": "jvasp-119654",
"created_at": "2022-09-04T14:38:52.319029Z",
"updated_at": "2022-09-04T14:38:52.319055Z",
"structure_string": "Li1 Fe2 Rh3 O8\n1.0\n5.193456 0.013388 2.827194\n1.685960 4.912200 2.827194\n0.018699 0.013388 5.913093\nLi Fe Rh O\n1 2 3 8\ndirect\n0.249657 0.249657 0.249657 Li\n0.623533 0.623533 0.623531 Fe\n0.001409 0.001409 0.001409 Fe\n0.623595 0.623595 0.128339 Rh\n0.128340 0.623595 0.623594 Rh\n0.623595 0.128341 0.623594 Rh\n0.384955 0.384955 0.384954 O\n0.396464 0.396464 0.836350 O\n0.836352 0.396464 0.396462 O\n0.396464 0.836352 0.396462 O\n0.867320 0.867321 0.867318 O\n0.858301 0.858301 0.401716 O\n0.401718 0.858301 0.858299 O\n0.858301 0.401718 0.858298 O\n",
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}
]
}