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{
"id": "jvasp-97712",
"created_at": "2022-09-04T14:35:59.289940Z",
"updated_at": "2022-09-04T14:35:59.289967Z",
"structure_string": "Rb4 Cd2 P4 Se12\n1.0\n6.742601 -0.081175 0.000000\n-1.224224 7.614625 0.000000\n0.000000 0.000000 12.690306\nRb Cd P Se\n4 2 4 12\ndirect\n0.747660 0.018091 0.814554 Rb\n0.752341 0.481911 0.314554 Rb\n0.252341 0.981911 0.185447 Rb\n0.247660 0.518091 0.685447 Rb\n0.500000 0.500001 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.520007 0.871149 0.458200 P\n0.979994 0.628853 0.958200 P\n0.020007 0.371149 0.041800 P\n0.479993 0.128852 0.541800 P\n0.203428 0.450959 0.184218 Se\n0.688773 0.728130 0.569929 Se\n0.188772 0.228129 0.930072 Se\n0.311228 0.271872 0.430072 Se\n0.793177 0.263960 0.569523 Se\n0.706823 0.236041 0.069523 Se\n0.206824 0.736041 0.430477 Se\n0.293178 0.763960 0.930478 Se\n0.703428 0.950959 0.315782 Se\n0.796573 0.549043 0.815782 Se\n0.296573 0.049042 0.684218 Se\n0.811228 0.771872 0.069928 Se\n",
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{
"id": "jvasp-91738",
"created_at": "2022-09-04T14:36:03.109825Z",
"updated_at": "2022-09-04T14:36:03.109854Z",
"structure_string": "Ca2 Fe2 S2 O2\n1.0\n-1.881971 -3.259671 0.000000\n-1.881971 3.259671 0.000000\n0.000000 0.000000 -11.091922\nCa Fe S O\n2 2 2 2\ndirect\n0.333333 0.666667 0.792387 Ca\n0.666667 0.333333 0.292388 Ca\n0.000000 0.000000 0.056069 Fe\n0.000000 0.000000 0.556069 Fe\n0.666667 0.333333 0.975991 S\n0.333333 0.666667 0.475991 S\n0.000000 0.000000 0.224513 O\n0.000000 0.000000 0.724513 O\n",
"nsites": 8,
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"elements": [
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"S",
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],
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"density_atomic": 0.05878499542670597,
"volume": 136.08914897296407,
"volume_molar": 10.244350137797488,
"formula_full": "Ca2 Fe2 S2 O2",
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{
"id": "jvasp-105676",
"created_at": "2022-09-04T14:35:58.370330Z",
"updated_at": "2022-09-04T14:35:58.370365Z",
"structure_string": "Rb2 Nb1 Hg1 F6\n1.0\n5.964843 0.000000 3.443803\n1.988281 5.623708 3.443803\n0.000000 0.000000 6.887608\nRb Nb Hg F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Hg\n0.793721 0.206279 0.206278 F\n0.206278 0.206279 0.793722 F\n0.206278 0.793722 0.793721 F\n0.206278 0.793722 0.206278 F\n0.793721 0.206279 0.793721 F\n0.793721 0.793722 0.206278 F\n",
"nsites": 10,
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"elements": [
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"density": 4.157229480112052,
"density_atomic": 0.04328224692566177,
"volume": 231.0416096737127,
"volume_molar": 13.913650948720756,
"formula_full": "Rb2 Nb1 Hg1 F6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-87243",
"created_at": "2022-09-04T14:35:59.234541Z",
"updated_at": "2022-09-04T14:35:59.234560Z",
"structure_string": "Sr10 B6 Br2 O18\n1.0\n7.578758 0.000000 0.000000\n0.000000 8.217208 -2.901227\n-0.000000 0.033918 8.714269\nSr B Br O\n10 6 2 18\ndirect\n0.500000 0.757410 0.757409 Sr\n0.571114 0.266508 0.006657 Sr\n0.750000 0.363055 0.636945 Sr\n0.750000 0.635891 0.364109 Sr\n0.071114 0.733492 0.993343 Sr\n0.000000 0.242591 0.242590 Sr\n0.928886 0.993343 0.733492 Sr\n0.250000 0.636945 0.363055 Sr\n0.250000 0.364110 0.635891 Sr\n0.428886 0.006657 0.266508 Sr\n0.500000 0.372059 0.372059 B\n0.000000 0.627942 0.627941 B\n0.472277 0.593395 0.016180 B\n0.527724 0.016181 0.593395 B\n0.972277 0.406606 0.983820 B\n0.027723 0.983820 0.406605 B\n0.750000 0.938279 0.061721 Br\n0.250000 0.061722 0.938279 Br\n0.838990 0.694348 0.691486 O\n0.013425 0.516504 0.138191 O\n0.384490 0.735972 0.029409 O\n0.338990 0.305653 0.308514 O\n0.884490 0.264028 0.970591 O\n0.661011 0.308514 0.305652 O\n0.014026 0.442687 0.844475 O\n0.115511 0.970591 0.264028 O\n0.500000 0.510578 0.510578 O\n0.514026 0.557314 0.155524 O\n0.485974 0.155525 0.557314 O\n0.513425 0.483496 0.861809 O\n0.486575 0.861810 0.483496 O\n0.986576 0.138191 0.516504 O\n0.161011 0.691486 0.694348 O\n0.000000 0.489423 0.489422 O\n0.985974 0.844476 0.442686 O\n0.615511 0.029410 0.735972 O\n",
"nsites": 36,
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"elements": [
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"O"
],
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"volume": 543.4376068051721,
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"formula_full": "Sr10 B6 Br2 O18",
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{
"id": "jvasp-88075",
"created_at": "2022-09-04T14:36:08.618216Z",
"updated_at": "2022-09-04T14:36:08.618241Z",
"structure_string": "Na6 Eu2 C6 O18\n1.0\n6.547023 -0.020373 -0.000000\n-2.690726 5.968578 0.000000\n0.000000 0.000000 9.990665\nNa Eu C O\n6 2 6 18\ndirect\n0.401785 0.365818 0.250000 Na\n0.068416 0.068416 0.500000 Na\n0.206703 0.798240 0.750000 Na\n0.365817 0.401786 0.750000 Na\n0.068416 0.068416 0.000000 Na\n0.798240 0.206704 0.250000 Na\n0.227808 0.772051 0.250000 Eu\n0.772050 0.227808 0.750000 Eu\n0.119786 0.532407 0.001274 C\n0.532407 0.119787 0.998727 C\n0.532407 0.119787 0.501274 C\n0.119786 0.532407 0.498726 C\n0.784052 0.760327 0.250000 C\n0.760325 0.784053 0.750000 C\n0.101421 0.436070 0.886241 O\n0.589660 0.764882 0.250000 O\n0.721411 0.104296 0.513027 O\n0.764881 0.589661 0.750000 O\n0.436070 0.101422 0.113759 O\n0.159791 0.442149 0.391091 O\n0.967541 0.948586 0.250000 O\n0.948584 0.967543 0.750000 O\n0.442149 0.159792 0.891091 O\n0.721411 0.104296 0.986973 O\n0.808367 0.574288 0.250000 O\n0.574286 0.808368 0.750000 O\n0.159791 0.442149 0.108909 O\n0.104295 0.721412 0.486973 O\n0.104295 0.721412 0.013027 O\n0.101421 0.436070 0.613759 O\n0.436070 0.101422 0.386241 O\n0.442149 0.159792 0.608909 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.08208248893052204,
"volume": 389.8517261956579,
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"formula_full": "Na6 Eu2 C6 O18",
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},
{
"id": "jvasp-88093",
"created_at": "2022-09-04T14:35:59.484172Z",
"updated_at": "2022-09-04T14:35:59.484206Z",
"structure_string": "Ba3 Ca3 C6 O18\n1.0\n8.747254 0.000000 -0.000000\n-4.373627 7.575344 0.000000\n-0.000000 0.000000 6.115398\nBa Ca C O\n3 3 6 18\ndirect\n-0.000000 0.687587 0.000000 Ba\n0.687587 -0.000000 0.000000 Ba\n0.312413 0.312413 0.000000 Ba\n0.361171 -0.000000 0.500000 Ca\n0.638828 0.638828 0.500000 Ca\n-0.000000 0.361171 0.500000 Ca\n0.333332 0.666667 0.356608 C\n0.333332 0.666667 0.818229 C\n0.666667 0.333333 0.181771 C\n0.000000 0.000000 0.266671 C\n0.666667 0.333333 0.643392 C\n0.000000 0.000000 0.733329 C\n0.653992 0.475148 0.179216 O\n0.513600 0.323558 0.639228 O\n0.145647 0.995203 0.740008 O\n0.178845 0.524852 0.820784 O\n0.346007 0.821154 0.820784 O\n0.676442 0.190042 0.639228 O\n0.323557 0.513600 0.360772 O\n0.854351 0.849556 0.259992 O\n0.821154 0.346007 0.179216 O\n0.809957 0.486399 0.639228 O\n0.150443 0.004796 0.259992 O\n0.849556 0.854352 0.740008 O\n0.190042 0.676442 0.360772 O\n0.524852 0.178846 0.179216 O\n0.995203 0.145648 0.259992 O\n0.004796 0.150443 0.740008 O\n0.475147 0.653993 0.820784 O\n0.486399 0.809957 0.360772 O\n",
"nsites": 30,
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],
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"density": 3.6563333723193554,
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"volume": 405.2274191707002,
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"formula_full": "Ba3 Ca3 C6 O18",
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{
"id": "jvasp-99475",
"created_at": "2022-09-04T14:36:08.255898Z",
"updated_at": "2022-09-04T14:36:08.255910Z",
"structure_string": "Rb2 Ag1 As1 F6\n1.0\n5.454604 -0.000000 3.149217\n1.818201 5.142650 3.149217\n-0.000000 -0.000000 6.298434\nRb Ag As F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.768190 0.231810 0.231810 F\n0.231809 0.231810 0.768190 F\n0.231809 0.768191 0.768191 F\n0.231809 0.768191 0.231810 F\n0.768190 0.231810 0.768191 F\n0.768190 0.768191 0.231810 F\n",
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],
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"density_atomic": 0.05660010313581132,
"volume": 176.6781232890179,
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"formula_full": "Rb2 Ag1 As1 F6",
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{
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"created_at": "2022-09-04T14:36:01.070804Z",
"updated_at": "2022-09-04T14:36:01.070828Z",
"structure_string": "Sr2 Ag2 Te2 F2\n1.0\n4.340813 -0.000000 0.000000\n0.000000 4.340813 0.000000\n-0.000000 0.000000 9.642645\nSr Ag Te F\n2 2 2 2\ndirect\n0.749999 0.749999 0.863256 Sr\n0.250000 0.250000 0.136744 Sr\n0.250000 0.749999 0.500000 Ag\n0.749999 0.250000 0.500000 Ag\n0.749999 0.749999 0.298975 Te\n0.250000 0.250000 0.701025 Te\n0.250000 0.749999 0.000000 F\n0.749999 0.250000 0.000000 F\n",
"nsites": 8,
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],
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},
{
"id": "jvasp-105679",
"created_at": "2022-09-04T14:36:03.103722Z",
"updated_at": "2022-09-04T14:36:03.103746Z",
"structure_string": "Rb2 In1 Sb1 Br6\n1.0\n7.093599 0.000000 4.095491\n2.364533 6.687910 4.095491\n0.000000 0.000000 8.190984\nRb In Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.757258 0.242742 0.242742 Br\n0.242742 0.242742 0.757257 Br\n0.242742 0.757258 0.757257 Br\n0.242742 0.757258 0.242742 Br\n0.757258 0.242742 0.757257 Br\n0.757258 0.757258 0.242742 Br\n",
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],
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{
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"created_at": "2022-09-04T14:35:55.195662Z",
"updated_at": "2022-09-04T14:35:55.195678Z",
"structure_string": "Ba2 Cd2 P2 F2\n1.0\n4.372231 0.000000 -0.000000\n0.000000 4.372231 0.000000\n0.000000 -0.000000 9.507901\nBa Cd P F\n2 2 2 2\ndirect\n0.750000 0.750000 0.839971 Ba\n0.250000 0.250000 0.160029 Ba\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.750000 0.750000 0.327249 P\n0.250000 0.250000 0.672751 P\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
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],
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"volume": 181.75687592228059,
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},
{
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"created_at": "2022-09-04T14:35:59.383045Z",
"updated_at": "2022-09-04T14:35:59.383069Z",
"structure_string": "Li5 Ti2 V3 O10\n1.0\n5.096644 -0.002556 -0.003528\n0.837148 4.954178 0.017052\n2.421296 2.056504 7.013964\nLi Ti V O\n5 2 3 10\ndirect\n0.497623 0.777955 0.414186 Li\n0.522506 0.597237 0.778239 Li\n0.996894 0.503586 0.501102 Li\n0.497138 0.220694 0.591165 Li\n0.473423 0.401137 0.228418 Li\n0.005002 0.895601 0.699912 Ti\n0.989866 0.109939 0.302946 Ti\n0.484408 -0.002668 0.006817 V\n0.998019 0.682054 0.095763 V\n0.996494 0.322336 0.910037 V\n0.223665 0.137990 0.456543 O\n0.237182 0.964119 0.853691 O\n0.768416 0.866042 0.548594 O\n0.732544 0.659936 0.945938 O\n0.231192 0.755705 0.248912 O\n0.237334 0.558786 0.664228 O\n0.752723 0.444141 0.343027 O\n0.758855 0.234944 0.767087 O\n0.261285 0.346322 0.056787 O\n0.754709 0.043433 0.147557 O\n",
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],
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"formula_full": "Li5 Ti2 V3 O10",
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{
"id": "jvasp-99353",
"created_at": "2022-09-04T14:36:01.110611Z",
"updated_at": "2022-09-04T14:36:01.110628Z",
"structure_string": "Rb2 Sn1 H12 N6\n1.0\n6.619844 -0.000035 0.000005\n-3.309952 5.732911 -0.000001\n0.000004 0.000001 5.599800\nRb Sn H N\n2 1 12 6\ndirect\n0.666665 0.333332 0.793170 Rb\n0.333334 0.666667 0.206831 Rb\n0.000000 0.000000 0.000000 Sn\n0.265529 0.207749 0.394248 H\n0.792252 0.057779 0.394247 H\n0.942218 0.734470 0.394246 H\n0.734469 0.792250 0.605753 H\n0.057780 0.265529 0.605755 H\n0.207747 0.942220 0.605753 H\n0.862143 0.286463 0.226690 H\n0.713530 0.575676 0.226689 H\n0.575679 0.862142 0.773311 H\n0.137856 0.713536 0.773311 H\n0.286468 0.424323 0.773312 H\n0.424319 0.137857 0.226690 H\n0.791394 0.107936 0.220657 N\n0.107942 0.316547 0.779342 N\n0.208604 0.892063 0.779344 N\n0.683453 0.791390 0.779344 N\n0.892056 0.683452 0.220659 N\n0.316546 0.208608 0.220657 N\n",
"nsites": 21,
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"elements": [
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],
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"volume": 212.51722939810628,
"volume_molar": 6.094326996955267,
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}
]
}