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{
"id": "jvasp-91805",
"created_at": "2022-09-04T14:35:57.007400Z",
"updated_at": "2022-09-04T14:35:57.007415Z",
"structure_string": "Tm2 Sn6\n1.0\n4.396346 0.000000 0.000000\n0.000000 4.430657 0.000000\n0.000000 -2.215328 11.008922\nTm Sn\n2 6\ndirect\n0.500000 0.482157 0.964318 Tm\n0.000000 0.209346 0.418692 Tm\n0.500000 0.098281 0.196561 Sn\n0.500000 0.734337 0.468672 Sn\n0.500000 0.869593 0.739187 Sn\n0.000000 0.976431 0.952864 Sn\n0.000000 0.357516 0.715035 Sn\n0.000000 0.598336 0.196670 Sn\n",
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{
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"structure_string": "Zn2 Sb4 O12\n1.0\n5.204190 0.000318 0.000205\n-0.000331 5.428520 0.000769\n-0.000292 -0.000964 7.590207\nZn Sb O\n2 4 12\ndirect\n0.477318 0.437628 0.249985 Zn\n0.977319 0.062368 0.749985 Zn\n0.496624 0.995581 0.001399 Sb\n0.996626 0.504430 0.998588 Sb\n0.996623 0.504412 0.501398 Sb\n0.496625 0.995566 0.498586 Sb\n0.355454 0.961636 0.749996 O\n0.855451 0.538357 0.249994 O\n0.323811 0.681218 0.066456 O\n0.823825 0.818805 0.933534 O\n0.200721 0.209340 0.431020 O\n0.200735 0.209369 0.068981 O\n0.700718 0.290659 0.931021 O\n0.613803 0.059309 0.249994 O\n0.823813 0.818776 0.566458 O\n0.323818 0.681189 0.433532 O\n0.700738 0.290624 0.568981 O\n0.113803 0.440683 0.749995 O\n",
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{
"id": "jvasp-57098",
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"updated_at": "2022-09-04T14:37:04.111163Z",
"structure_string": "Na2 Cd1 Sn1 S4\n1.0\n5.630585 0.019669 -3.215232\n-1.857507 5.312405 -3.220397\n0.177698 0.257963 6.850640\nNa Cd Sn S\n2 1 1 4\ndirect\n0.514043 0.014043 0.028085 Na\n0.764116 0.764116 0.528232 Na\n0.014180 0.514181 0.028360 Cd\n0.264127 0.264127 0.528254 Sn\n0.925018 0.375761 0.279952 S\n0.624114 0.603192 0.776533 S\n0.152420 0.173340 0.776533 S\n0.354934 0.904192 0.279952 S\n",
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"elements": [
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"density_atomic": 0.03731196759743385,
"volume": 214.40841947317207,
"volume_molar": 16.13997102745709,
"formula_full": "Na2 Cd1 Sn1 S4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 82
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{
"id": "jvasp-102944",
"created_at": "2022-09-04T14:36:33.488041Z",
"updated_at": "2022-09-04T14:36:33.488066Z",
"structure_string": "In2 Hg6\n1.0\n6.677200 -0.000054 -0.000000\n-3.338646 5.782598 0.000000\n0.000000 0.000000 5.552941\nIn Hg\n2 6\ndirect\n0.333329 0.666668 0.750000 In\n0.666668 0.333330 0.250000 In\n0.165978 0.331947 0.250000 Hg\n0.668076 0.834031 0.250000 Hg\n0.165985 0.834029 0.250000 Hg\n0.834031 0.668077 0.750000 Hg\n0.331947 0.165979 0.750000 Hg\n0.834029 0.165986 0.750000 Hg\n",
"nsites": 8,
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"elements": [
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"density": 11.099673565695378,
"density_atomic": 0.03731226123003369,
"volume": 214.40673216450827,
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"formula_full": "In2 Hg6",
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"spacegroup": 194
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{
"id": "jvasp-66585",
"created_at": "2022-09-04T14:36:06.975323Z",
"updated_at": "2022-09-04T14:36:06.975355Z",
"structure_string": "Ba4 Hf1 Mo1\n1.0\n0.000000 4.750432 4.750432\n4.750432 -0.000000 4.750432\n4.750432 4.750432 -0.000000\nBa Hf Mo\n4 1 1\ndirect\n0.124041 0.625320 0.625320 Ba\n0.625320 0.625320 0.625320 Ba\n0.625320 0.124041 0.625320 Ba\n0.625320 0.625320 0.124041 Ba\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Mo\n",
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"volume": 214.40223731894525,
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"formula_full": "Ba4 Hf1 Mo1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-9296",
"created_at": "2022-09-04T14:37:27.206885Z",
"updated_at": "2022-09-04T14:37:27.206911Z",
"structure_string": "Ba1 Zn1 Sn4 O8\n1.0\n2.988763 -5.176690 -0.000000\n2.988763 5.176690 -0.000000\n-0.000000 -0.000000 6.928652\nBa Zn Sn O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333332 0.666666 0.708187 Sn\n0.666666 0.333332 0.708187 Sn\n0.333332 0.666666 0.291812 Sn\n0.666666 0.333332 0.291812 Sn\n0.289789 0.289789 0.696084 O\n0.710210 -0.000000 0.696084 O\n-0.000000 0.710210 0.696084 O\n0.710210 0.710210 0.303916 O\n-0.000000 0.289789 0.303916 O\n0.289789 -0.000000 0.303916 O\n0.333332 0.666666 0.000000 O\n0.666666 0.333332 0.000000 O\n",
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"elements": [
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"density_atomic": 0.06529886827956005,
"volume": 214.39881530660924,
"volume_molar": 9.222427461097451,
"formula_full": "Ba1 Zn1 Sn4 O8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 162
},
{
"id": "jvasp-34381",
"created_at": "2022-09-04T14:38:14.010634Z",
"updated_at": "2022-09-04T14:38:14.010648Z",
"structure_string": "Na1 Zr2 Ni1 F11\n1.0\n5.291807 0.016576 2.012857\n1.011442 5.194274 2.012857\n-0.002169 -0.001792 7.803137\nNa Zr Ni F\n1 2 1 11\ndirect\n0.000000 0.000000 0.000000 Na\n0.508209 0.508210 0.762596 Zr\n0.491791 0.491791 0.237406 Zr\n-0.000000 0.000000 0.500000 Ni\n0.817974 0.221401 0.684935 F\n0.778600 0.182027 0.315066 F\n0.182026 0.778599 0.315067 F\n0.221400 0.817974 0.684935 F\n0.500000 0.500000 0.500001 F\n0.326976 0.673023 0.000000 F\n0.673024 0.326977 0.000000 F\n0.243131 0.243132 0.348703 F\n0.756868 0.756869 0.651298 F\n0.267552 0.267552 0.890772 F\n0.732448 0.732448 0.109229 F\n",
"nsites": 15,
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"volume": 214.3927919490412,
"volume_molar": 8.607357140310139,
"formula_full": "Na1 Zr2 Ni1 F11",
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"formula_anonymous": "ABC2D11",
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{
"id": "jvasp-106741",
"created_at": "2022-09-04T14:36:53.044212Z",
"updated_at": "2022-09-04T14:36:53.044230Z",
"structure_string": "Sn4 Se2 S2\n1.0\n4.119707 0.000000 0.000000\n0.000000 4.491672 0.000000\n0.000000 0.000000 11.584746\nSn Se S\n4 2 2\ndirect\n-0.000000 0.109722 0.617735 Sn\n-0.000000 0.890278 0.117735 Sn\n0.500000 0.350242 0.376202 Sn\n0.500000 0.649757 0.876202 Sn\n-0.000000 0.773874 0.356492 Se\n-0.000000 0.226126 0.856492 Se\n0.500000 0.725673 0.649573 S\n0.500000 0.274326 0.149573 S\n",
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"formula_full": "Sn4 Se2 S2",
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"spacegroup": 26
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{
"id": "jvasp-54764",
"created_at": "2022-09-04T14:36:42.289812Z",
"updated_at": "2022-09-04T14:36:42.289835Z",
"structure_string": "U3 H2 O10\n1.0\n5.523002 -0.031438 -0.012961\n1.631762 5.567246 -0.053234\n2.300138 1.405675 6.942210\nU H O\n3 2 10\ndirect\n0.000000 0.000000 0.000000 U\n0.557050 0.437023 0.748753 U\n0.442950 0.562976 0.251247 U\n0.893001 0.302361 0.402189 H\n0.106998 0.697638 0.597812 H\n0.897019 0.076191 0.765707 O\n0.102980 0.923808 0.234293 O\n0.699540 0.327147 0.446833 O\n0.300460 0.672853 0.553168 O\n0.300690 0.682897 0.958827 O\n0.699309 0.317102 0.041174 O\n0.689933 0.769900 0.146154 O\n0.310066 0.230100 0.853847 O\n0.792672 0.635826 0.660228 O\n0.207327 0.364174 0.339773 O\n",
"nsites": 15,
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"volume": 214.36796080750028,
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"formula_full": "U3 H2 O10",
"formula_reduced": "U3(HO5)2",
"formula_anonymous": "A2B3C10",
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"spacegroup": 2
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{
"id": "jvasp-92850",
"created_at": "2022-09-04T14:35:43.240731Z",
"updated_at": "2022-09-04T14:35:43.240754Z",
"structure_string": "Ba1 Mg6 Ga1\n1.0\n6.718723 0.770933 0.000000\n-2.691714 6.204048 0.000000\n0.000000 0.000000 4.898525\nBa Mg Ga\n1 6 1\ndirect\n0.121166 0.378834 0.250000 Ba\n0.210097 0.904676 0.250000 Mg\n0.595324 0.289903 0.250000 Mg\n0.692929 0.807071 0.250000 Mg\n0.399169 0.719587 0.750001 Mg\n0.780413 0.100830 0.750001 Mg\n0.869193 0.630807 0.750001 Mg\n0.331709 0.168290 0.750001 Ga\n",
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"formula_full": "Ba1 Mg6 Ga1",
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{
"id": "jvasp-50456",
"created_at": "2022-09-04T14:37:29.365995Z",
"updated_at": "2022-09-04T14:37:29.366017Z",
"structure_string": "Li2 Cu2 Si4 O10\n1.0\n0.000000 5.685519 0.033427\n4.929555 0.000000 0.000000\n0.000000 -2.353221 -7.661712\nLi Cu Si O\n2 2 4 10\ndirect\n0.057707 0.684101 0.813185 Li\n0.942293 0.184101 0.186814 Li\n0.990250 0.726400 0.373116 Cu\n0.009750 0.226399 0.626884 Cu\n0.349348 0.182853 0.013180 Si\n0.455090 0.662429 0.598728 Si\n0.544910 0.162429 0.401271 Si\n0.650652 0.682853 0.986819 Si\n0.677795 0.713919 0.787072 O\n0.601665 0.355736 0.014532 O\n0.533977 0.839626 0.450798 O\n0.466023 0.339626 0.549202 O\n0.107360 0.294071 0.870976 O\n0.322205 0.213918 0.212928 O\n0.184512 0.734526 0.614882 O\n0.815488 0.234526 0.385118 O\n0.398335 0.855736 0.985467 O\n0.892640 0.794072 0.129024 O\n",
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"formula_full": "Li2 Cu2 Si4 O10",
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{
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"created_at": "2022-09-04T14:37:17.580904Z",
"updated_at": "2022-09-04T14:37:17.580936Z",
"structure_string": "Ag2 P2 S6\n1.0\n5.831879 -0.039061 -3.138356\n-3.663942 5.492320 -0.521134\n0.087297 0.045181 6.654089\nAg P S\n2 2 6\ndirect\n0.721431 0.721431 0.000000 Ag\n0.278569 0.278569 0.000000 Ag\n0.063642 0.343810 0.407452 P\n0.936359 0.656190 0.592549 P\n0.649979 0.711401 0.361380 S\n0.350022 0.288599 0.638620 S\n0.772976 0.272976 0.500000 S\n0.227025 0.727024 0.500001 S\n0.130911 0.821227 0.952139 S\n0.869090 0.178773 0.047861 S\n",
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"volume": 214.3451284305297,
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"formula_full": "Ag2 P2 S6",
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"formula_anonymous": "ABC3",
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"spacegroup": 12
}
]
}