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{
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{
"id": "jvasp-22889",
"created_at": "2022-09-04T14:38:30.657752Z",
"updated_at": "2022-09-04T14:38:30.657779Z",
"structure_string": "Na6 In4 P6 O24\n1.0\n6.382485 0.011830 -1.891717\n-2.748884 8.534764 -0.257511\n0.001991 -0.018999 8.970201\nNa In P O\n6 4 6 24\ndirect\n0.000000 0.500000 0.500000 Na\n0.750001 0.723471 0.276529 Na\n0.750000 0.014245 0.985754 Na\n0.500000 0.500000 0.500000 Na\n0.250001 0.985754 0.014246 Na\n0.250000 0.276529 0.723471 Na\n0.654911 0.070691 0.382094 In\n0.845090 0.617905 0.929309 In\n0.154911 0.382094 0.070691 In\n0.345090 0.929308 0.617906 In\n0.133603 0.136105 0.340081 P\n0.633603 0.340081 0.136105 P\n0.250000 0.725183 0.274817 P\n0.866398 0.863894 0.659919 P\n0.366398 0.659919 0.863895 P\n0.750000 0.274817 0.725183 P\n0.672267 0.934325 0.592243 O\n0.172266 0.592242 0.934326 O\n0.327734 0.065674 0.407757 O\n0.827735 0.407757 0.065674 O\n0.781935 0.260315 0.560872 O\n0.668119 0.439405 0.286795 O\n0.718066 0.439127 0.739685 O\n0.218066 0.739685 0.439128 O\n0.281935 0.560872 0.260315 O\n0.543862 0.154502 0.746327 O\n0.956139 0.253672 0.845498 O\n0.456139 0.845497 0.253673 O\n0.043862 0.746327 0.154502 O\n0.168118 0.286795 0.439405 O\n0.583068 0.666762 0.993525 O\n0.416933 0.333237 0.006475 O\n0.083068 0.993524 0.666763 O\n0.378392 0.834716 0.839217 O\n0.121609 0.160782 0.165283 O\n0.621609 0.165283 0.160782 O\n0.878392 0.839217 0.834717 O\n0.831882 0.713204 0.560595 O\n0.916933 0.006475 0.333237 O\n0.331882 0.560594 0.713204 O\n",
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{
"id": "jvasp-54523",
"created_at": "2022-09-04T14:38:31.315313Z",
"updated_at": "2022-09-04T14:38:31.315346Z",
"structure_string": "Th2 In4 Br12\n1.0\n8.538159 -0.066508 -0.046516\n-4.086103 7.497223 -0.046516\n0.045737 0.076337 9.095279\nTh In Br\n2 4 12\ndirect\n0.055606 0.944394 0.250000 Th\n0.944395 0.055606 0.750000 Th\n0.313166 0.624585 0.495985 In\n0.624586 0.313166 0.995985 In\n0.686835 0.375415 0.504015 In\n0.375415 0.686834 0.004015 In\n0.160392 0.932680 0.942415 Br\n0.575655 0.004523 0.714403 Br\n0.995477 0.424346 0.785596 Br\n0.424346 0.995477 0.285596 Br\n0.839608 0.067320 0.057585 Br\n0.932680 0.160392 0.442415 Br\n0.067320 0.839608 0.557585 Br\n0.004523 0.575654 0.214403 Br\n0.295801 0.323603 0.194227 Br\n0.704200 0.676397 0.805772 Br\n0.323603 0.295801 0.694227 Br\n0.676398 0.704199 0.305772 Br\n",
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"elements": [
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{
"id": "jvasp-54600",
"created_at": "2022-09-04T14:38:31.064629Z",
"updated_at": "2022-09-04T14:38:31.064656Z",
"structure_string": "Cu2 Sb2 Mo4 O16\n1.0\n-4.915130 0.000339 -0.000047\n-0.000367 -5.596019 0.001571\n2.457375 2.098667 10.769922\nCu Sb Mo O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.500000 Cu\n0.499999 -0.000000 0.500000 Cu\n0.198293 0.749998 -0.000002 Sb\n0.801707 0.250002 0.000002 Sb\n0.605366 0.719772 0.725428 Mo\n0.879922 0.780230 0.274566 Mo\n0.394633 0.280227 0.274571 Mo\n0.120077 0.219770 0.725434 Mo\n0.211730 0.210800 0.579182 O\n0.433315 0.512427 0.792778 O\n0.632534 0.289198 0.420818 O\n0.367465 0.710802 0.579181 O\n0.120377 0.460298 0.322652 O\n0.962245 0.620507 0.104842 O\n0.566685 0.487572 0.207222 O\n0.142600 0.120513 0.104842 O\n0.879622 0.539701 0.677348 O\n0.037755 0.379492 0.895157 O\n0.640542 0.987574 0.207225 O\n0.788269 0.789199 0.420818 O\n0.359457 0.012425 0.792774 O\n0.202269 0.960296 0.322650 O\n0.797731 0.039704 0.677350 O\n0.857399 0.879487 0.895157 O\n",
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{
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"structure_string": "V4 Ge4 O12\n1.0\n4.965864 0.290625 0.327116\n-0.238915 7.104659 -1.384498\n-0.502965 -0.926740 7.163088\nV Ge O\n4 4 12\ndirect\n0.249981 0.271747 0.271839 V\n0.250003 0.923498 0.923395 V\n0.750020 0.728256 0.728160 V\n0.749999 0.076501 0.076607 V\n0.752693 0.206274 0.578373 Ge\n0.252588 0.421940 0.793916 Ge\n0.747410 0.578061 0.206082 Ge\n0.247304 0.793729 0.421629 Ge\n0.426677 0.667182 0.840745 O\n0.926695 0.159071 0.332958 O\n0.097133 0.522653 0.311465 O\n0.597177 0.688640 0.477123 O\n0.402822 0.311364 0.522877 O\n0.079469 0.176977 0.007020 O\n0.420495 0.006967 0.177007 O\n0.920532 0.823021 -0.007018 O\n0.573322 0.332817 0.159255 O\n0.579504 -0.006967 0.822996 O\n0.902866 0.477349 0.688533 O\n0.073305 0.840931 0.667044 O\n",
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{
"id": "jvasp-26040",
"created_at": "2022-09-04T14:38:31.273313Z",
"updated_at": "2022-09-04T14:38:31.273334Z",
"structure_string": "Nb4 Se4 I12\n1.0\n7.120392 0.001634 0.081220\n3.559949 7.029259 0.040684\n2.172329 0.000718 13.662687\nNb Se I\n4 4 12\ndirect\n0.993232 0.876545 0.656305 Nb\n0.130293 0.876551 0.843701 Nb\n0.006768 0.123455 0.343695 Nb\n0.869707 0.123449 0.156299 Nb\n0.350417 0.613395 0.704317 Se\n0.036424 0.613359 0.795688 Se\n0.649583 0.386604 0.295683 Se\n0.963576 0.386641 0.204312 Se\n0.200882 0.110705 0.691668 I\n0.688390 0.110667 0.808335 I\n0.476482 0.296938 0.090026 I\n0.226462 0.296931 0.409958 I\n0.523518 0.703062 0.909974 I\n0.056908 0.202369 0.965954 I\n0.943092 0.797631 0.034045 I\n0.259352 0.797632 0.465957 I\n0.311610 0.889332 0.191665 I\n0.740647 0.202367 0.534043 I\n0.773538 0.703068 0.590042 I\n0.799118 0.889295 0.308332 I\n",
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{
"id": "jvasp-20949",
"created_at": "2022-09-04T14:38:31.318127Z",
"updated_at": "2022-09-04T14:38:31.318154Z",
"structure_string": "Sr6 Si6 O18\n1.0\n6.778771 0.000410 2.276118\n2.987896 6.084753 2.276118\n-0.020733 -0.012918 10.990346\nSr Si O\n6 6 18\ndirect\n0.327945 0.845136 0.500899 Sr\n0.672056 0.154864 0.499102 Sr\n0.845136 0.327944 0.000899 Sr\n0.500000 0.000000 0.000000 Sr\n0.000001 0.500000 0.500000 Sr\n0.154865 0.672056 0.999102 Sr\n0.581885 0.667904 0.753871 Si\n0.332096 0.418116 0.746130 Si\n0.418117 0.332095 0.246130 Si\n0.667905 0.581883 0.253871 Si\n0.833787 0.166213 0.750000 Si\n0.166214 0.833786 0.250000 Si\n0.181623 0.371680 0.884823 O\n0.628320 0.818377 0.615178 O\n0.719445 0.534713 0.396005 O\n0.632982 0.367018 0.250000 O\n0.534714 0.719444 0.896005 O\n0.371681 0.181622 0.384823 O\n0.818378 0.628319 0.115177 O\n0.797948 0.417151 0.751722 O\n0.582849 0.202052 0.748279 O\n0.202053 0.582849 0.248279 O\n0.417152 0.797947 0.251722 O\n0.983500 0.111345 0.610224 O\n0.888655 0.016500 0.889777 O\n0.016501 0.888654 0.389777 O\n0.111346 0.983500 0.110224 O\n0.367019 0.632982 0.750000 O\n0.280556 0.465286 0.603995 O\n0.465287 0.280555 0.103995 O\n",
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{
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"created_at": "2022-09-04T14:38:31.468371Z",
"updated_at": "2022-09-04T14:38:31.468407Z",
"structure_string": "K4 Ge4 Pb2 S12\n1.0\n8.546502 -0.006100 -0.046185\n-3.515192 7.790132 -0.046185\n-0.000408 -0.000631 8.941315\nK Ge Pb S\n4 4 2 12\ndirect\n0.457949 0.735721 0.517154 K\n0.542051 0.264279 0.482847 K\n0.264278 0.542051 0.982847 K\n0.735721 0.457949 0.017154 K\n0.342605 0.025495 0.061866 Ge\n0.657395 0.974505 0.938134 Ge\n0.974505 0.657395 0.438134 Ge\n0.025494 0.342605 0.561866 Ge\n0.981005 0.018995 0.250000 Pb\n0.018995 0.981005 0.750000 Pb\n0.918156 0.523187 0.667629 S\n0.523187 0.918156 0.167629 S\n0.083821 0.816986 0.039030 S\n0.916178 0.183014 0.960971 S\n0.816985 0.083821 0.539029 S\n0.258536 0.347505 0.668232 S\n0.081844 0.476813 0.332372 S\n0.652495 0.741464 0.831768 S\n0.476813 0.081844 0.832371 S\n0.183014 0.916179 0.460971 S\n0.741464 0.652495 0.331768 S\n0.347505 0.258536 0.168233 S\n",
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{
"id": "jvasp-54609",
"created_at": "2022-09-04T14:38:31.378218Z",
"updated_at": "2022-09-04T14:38:31.378254Z",
"structure_string": "K6 Na2 Mo4 O16\n1.0\n6.044619 0.000000 0.000000\n-3.022309 5.176209 -0.037225\n0.000000 -0.108669 15.212547\nK Na Mo O\n6 2 4 16\ndirect\n0.356106 0.652697 0.084107 K\n0.643894 0.347303 0.915893 K\n0.067790 -0.000000 0.250000 K\n0.932211 -0.000000 0.750000 K\n0.703408 0.347303 0.415893 K\n0.296592 0.652697 0.584107 K\n0.000000 0.000000 0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.364051 0.676962 0.360752 Mo\n0.635949 0.323038 0.639248 Mo\n0.687088 0.323038 0.139248 Mo\n0.312912 0.676962 0.860752 Mo\n0.620095 0.358949 0.250277 O\n0.379905 0.641051 0.749723 O\n0.389559 0.161455 0.080578 O\n0.160052 0.863000 0.874785 O\n0.261146 0.641051 0.249723 O\n0.771897 0.161455 0.580578 O\n0.297053 0.136999 0.625215 O\n0.872430 0.627609 0.087298 O\n0.702947 0.863001 0.374785 O\n0.127570 0.372391 0.912701 O\n0.228103 0.838545 0.419422 O\n0.839948 0.136999 0.125215 O\n0.610441 0.838544 0.919422 O\n0.738854 0.358949 0.750277 O\n0.244821 0.372391 0.412701 O\n0.755179 0.627609 0.587299 O\n",
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{
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"updated_at": "2022-09-04T14:38:31.521228Z",
"structure_string": "Li2 Pr4 C4 N8 F6\n1.0\n6.594394 0.000000 0.000000\n-3.297197 5.278673 -2.481479\n0.000000 0.015921 8.535882\nLi Pr C N F\n2 4 4 8 6\ndirect\n0.905134 -0.000000 0.750000 Li\n0.094865 -0.000000 0.250000 Li\n0.290577 0.572966 0.667852 Pr\n0.709422 0.427033 0.332147 Pr\n0.717610 0.427033 0.832147 Pr\n0.282389 0.572966 0.167853 Pr\n0.274109 0.047826 0.952974 C\n0.773715 0.047826 0.452974 C\n0.226283 0.952173 0.547025 C\n0.725889 0.952173 0.047025 C\n0.712084 0.827250 0.366966 N\n0.163372 0.727351 0.463662 N\n0.884834 0.172750 0.133033 N\n0.836627 0.272648 0.536338 N\n0.287915 0.172750 0.633033 N\n0.563977 0.727351 0.963662 N\n0.436022 0.272648 0.036338 N\n0.115165 0.827249 0.866966 N\n0.307182 0.370456 0.365377 F\n0.393884 -0.000000 0.250000 F\n0.692816 0.629543 0.634623 F\n0.606115 -0.000000 0.750000 F\n0.936725 0.629543 0.134623 F\n0.063273 0.370456 0.865377 F\n",
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{
"id": "jvasp-57136",
"created_at": "2022-09-04T14:38:31.622805Z",
"updated_at": "2022-09-04T14:38:31.622829Z",
"structure_string": "Sr2 Mn2 V4 Ag4 O16\n1.0\n5.619218 0.000000 0.000000\n-2.809610 4.970373 -0.056872\n0.000000 -0.065874 13.661851\nSr Mn V Ag O\n2 2 4 4 16\ndirect\n0.918746 0.000000 0.250000 Sr\n0.081255 0.000001 0.750000 Sr\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.634502 0.350587 0.372086 V\n0.365498 0.649413 0.627914 V\n0.716085 0.350587 0.872086 V\n0.283915 0.649413 0.127914 V\n0.290579 0.686143 0.400976 Ag\n0.709422 0.313857 0.599024 Ag\n0.604436 0.313856 0.099024 Ag\n0.395564 0.686144 0.900976 Ag\n0.079199 0.307387 0.098558 O\n0.278163 0.177349 0.385227 O\n0.100813 0.822650 0.114773 O\n0.228189 0.307388 0.598558 O\n0.920801 0.692613 0.901442 O\n0.771812 0.692613 0.401442 O\n0.280731 0.680817 0.746745 O\n0.575509 0.789198 0.053413 O\n0.719269 0.319183 0.253255 O\n0.400085 0.680816 0.246745 O\n0.424491 0.210802 0.946587 O\n0.213689 0.789198 0.553413 O\n0.899187 0.177350 0.885227 O\n0.786311 0.210802 0.446588 O\n0.599915 0.319184 0.753255 O\n0.721838 0.822651 0.614773 O\n",
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{
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"created_at": "2022-09-04T14:38:31.776245Z",
"updated_at": "2022-09-04T14:38:31.776272Z",
"structure_string": "Mg2 Cu2 F8\n1.0\n-4.919398 0.000294 -0.171770\n-0.000341 -5.550172 -0.000304\n2.623234 2.774115 5.100691\nMg Cu F\n2 2 8\ndirect\n0.751501 0.816420 0.500559 Mg\n0.251476 0.189046 0.500537 Mg\n0.001491 0.502810 0.000498 Cu\n0.501479 0.002820 0.000576 Cu\n0.594152 0.515394 0.768639 F\n0.965647 0.792423 0.290354 F\n0.408774 0.490115 0.232421 F\n0.465733 0.003002 0.290444 F\n0.037328 0.213061 0.710736 F\n0.094202 0.758219 0.768773 F\n0.537286 0.002508 0.710703 F\n0.908762 0.247423 0.232495 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"F"
],
"chemical_system": "Cu-F-Mg",
"density": 3.9787455941334344,
"density_atomic": 0.08774374310480217,
"volume": 136.76188837381895,
"volume_molar": 6.863327853254544,
"formula_full": "Mg2 Cu2 F8",
"formula_reduced": "MgCuF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-9619",
"created_at": "2022-09-04T14:38:31.820773Z",
"updated_at": "2022-09-04T14:38:31.820791Z",
"structure_string": "Pd2 Se4 O10\n1.0\n5.672967 0.000000 0.000000\n-2.836483 5.805690 -1.844683\n0.000000 0.019611 7.140831\nPd Se O\n2 4 10\ndirect\n-0.000000 -0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.269145 0.716816 0.679645 Se\n0.552328 0.283183 0.820355 Se\n0.447673 0.716817 0.179645 Se\n0.730856 0.283183 0.320355 Se\n0.640827 0.738338 0.375235 O\n0.902488 0.261661 0.124765 O\n0.359174 0.261661 0.624765 O\n0.097513 0.738338 0.875235 O\n0.449664 -0.000000 0.250000 O\n0.550337 -0.000000 0.750000 O\n0.100333 0.740144 0.491693 O\n0.360188 0.259856 0.008307 O\n0.899668 0.259856 0.508307 O\n0.639813 0.740144 -0.008307 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Pd",
"Se",
"O"
],
"chemical_system": "O-Pd-Se",
"density": 4.8581523107865925,
"density_atomic": 0.06797173015780829,
"volume": 235.3919778539283,
"volume_molar": 8.859772652569744,
"formula_full": "Pd2 Se4 O10",
"formula_reduced": "PdSe2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.313826241666667,
"spacegroup": 15
}
]
}