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{
"id": "jvasp-91449",
"created_at": "2022-09-04T14:36:07.940494Z",
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"structure_string": "Lu6 O9\n1.0\n3.376835 0.000000 0.000000\n-1.688418 6.736349 -1.222306\n0.000000 0.003048 8.385826\nLu O\n6 9\ndirect\n0.364701 0.729402 0.513450 Lu\n0.691148 0.382294 0.137197 Lu\n0.967611 0.935221 0.185517 Lu\n0.635299 0.270599 0.486550 Lu\n0.032390 0.064780 0.814483 Lu\n0.308853 0.617707 0.862803 Lu\n0.792114 0.584228 0.377392 O\n0.872839 0.745677 0.719031 O\n0.825668 0.651334 0.032250 O\n0.530432 0.060862 0.656914 O\n0.174333 0.348666 0.967750 O\n0.127162 0.254324 0.280969 O\n0.207887 0.415773 0.622608 O\n0.500001 0.000000 0.000000 O\n0.469569 0.939138 0.343086 O\n",
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{
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{
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"structure_string": "Ba2 Ni1 F6\n1.0\n3.991737 0.000000 -0.976681\n-0.238970 3.984578 -0.976681\n-0.016162 -0.017160 8.579494\nBa Ni F\n2 1 6\ndirect\n0.850816 0.850815 0.701631 Ba\n0.149185 0.149185 0.298369 Ba\n0.500000 0.500000 0.000000 Ni\n0.620570 0.620570 0.241139 F\n0.379431 0.379430 0.758860 F\n0.000000 0.500000 0.000000 F\n0.750001 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n0.500000 0.000000 0.000000 F\n",
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{
"id": "jvasp-91445",
"created_at": "2022-09-04T14:36:01.336465Z",
"updated_at": "2022-09-04T14:36:01.336491Z",
"structure_string": "Zn16 S16\n1.0\n3.841538 -0.000000 0.000000\n-1.920768 3.326870 -0.000000\n0.000000 -0.000000 50.226267\nZn S\n16 16\ndirect\n0.333333 0.666667 0.624979 Zn\n0.333333 0.666667 0.812378 Zn\n0.666667 0.333333 0.874934 Zn\n-0.000000 -0.000000 0.562495 Zn\n0.333333 0.666667 0.937521 Zn\n0.333333 0.666667 0.437506 Zn\n-0.000000 -0.000000 0.187558 Zn\n0.666667 0.333333 0.687455 Zn\n-0.000000 -0.000000 0.000053 Zn\n0.666667 0.333333 0.312518 Zn\n0.333333 0.666667 0.250034 Zn\n0.666667 0.333333 0.500002 Zn\n0.333333 0.666667 0.062651 Zn\n-0.000000 -0.000000 0.375010 Zn\n0.666667 0.333333 0.125091 Zn\n-0.000000 -0.000000 0.749923 Zn\n-0.000000 -0.000000 0.046990 S\n-0.000000 -0.000000 0.609348 S\n0.333333 0.666667 0.859211 S\n-0.000000 -0.000000 0.421867 S\n0.333333 0.666667 0.671829 S\n-0.000000 -0.000000 0.796765 S\n0.666667 0.333333 0.921867 S\n0.333333 0.666667 0.109476 S\n0.666667 0.333333 0.734301 S\n0.666667 0.333333 0.546859 S\n0.666667 0.333333 0.359373 S\n0.333333 0.666667 0.296886 S\n-0.000000 -0.000000 0.234407 S\n0.666667 0.333333 0.171936 S\n0.333333 0.666667 0.984335 S\n0.333333 0.666667 0.484363 S\n",
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{
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"created_at": "2022-09-04T14:35:58.581054Z",
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"structure_string": "Zn4 Ga12 N12 O4\n1.0\n6.458251 -0.000233 -0.001605\n-3.229324 5.593434 0.005504\n-0.002600 0.008822 10.512830\nZn Ga N O\n4 12 12 4\ndirect\n0.837609 0.660923 0.746428 Zn\n0.659985 0.322276 0.996123 Zn\n0.666166 0.832387 0.495103 Zn\n0.322893 0.161752 0.243261 Zn\n0.175034 0.839953 0.001843 Ga\n0.841633 0.165722 0.252014 Ga\n0.330332 0.664168 0.250392 Ga\n0.678315 0.337914 0.502186 Ga\n0.840736 0.675149 0.252157 Ga\n0.162178 0.820922 0.501990 Ga\n0.664305 0.840190 0.000631 Ga\n0.165424 0.331356 0.000334 Ga\n0.332705 0.164690 0.750203 Ga\n0.325292 0.664857 0.750518 Ga\n0.835041 0.173807 0.752214 Ga\n0.161307 0.340154 0.500307 Ga\n0.163350 0.339120 0.185798 N\n0.666270 0.832962 0.187443 N\n0.333292 0.666243 0.936686 N\n0.323111 0.162765 0.936311 N\n0.166998 0.333193 0.686587 N\n0.163058 0.823692 0.185791 N\n0.327444 0.663360 0.436152 N\n0.836708 0.172737 0.436282 N\n0.838562 0.163045 0.936149 N\n0.175520 0.838553 0.685949 N\n0.660162 0.322881 0.686560 N\n0.836947 0.662635 0.436842 N\n0.677885 0.339322 0.195254 O\n0.333578 0.167329 0.445823 O\n0.660618 0.837888 0.697120 O\n0.837541 0.678051 0.945531 O\n",
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{
"id": "jvasp-91443",
"created_at": "2022-09-04T14:35:55.484685Z",
"updated_at": "2022-09-04T14:35:55.484714Z",
"structure_string": "Cr2 Hg10 S4 O10\n1.0\n6.997311 -0.090348 1.190284\n2.761220 7.781214 0.961021\n0.039141 -0.051124 9.441239\nCr Hg S O\n2 10 4 10\ndirect\n0.411399 0.626473 0.703428 Cr\n0.588601 0.373527 0.296571 Cr\n0.856510 0.436388 0.914684 Hg\n0.143490 0.563612 0.085316 Hg\n0.624153 0.718549 0.029789 Hg\n0.375847 0.281451 0.970211 Hg\n0.000000 0.000000 0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.197125 0.824971 0.352220 Hg\n0.802875 0.175028 0.647780 Hg\n0.670595 0.887588 0.351921 Hg\n0.329405 0.112411 0.648079 Hg\n0.095200 0.199516 0.473925 S\n0.904800 0.800484 0.526075 S\n0.421175 0.954799 0.191153 S\n0.578824 0.045201 0.808847 S\n0.393746 0.779821 0.570075 O\n0.259324 0.515804 0.695030 O\n0.740676 0.484196 0.304969 O\n0.651601 0.491162 0.692855 O\n0.348398 0.508838 0.307144 O\n0.350153 0.718312 0.860877 O\n0.649846 0.281687 0.139123 O\n0.022742 0.183046 0.842978 O\n0.977258 0.816954 0.157021 O\n0.606254 0.220178 0.429925 O\n",
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{
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"created_at": "2022-09-04T14:35:52.862410Z",
"updated_at": "2022-09-04T14:35:52.862439Z",
"structure_string": "Rb4 H16 S4 N4 O16\n1.0\n6.080665 -0.000000 0.000000\n0.000000 7.612053 0.000000\n0.000000 0.000000 10.603413\nRb H S N O\n4 16 4 4 16\ndirect\n0.750001 0.822823 0.601463 Rb\n0.250000 0.677177 0.101463 Rb\n0.750001 0.322823 0.898537 Rb\n0.250000 0.177177 0.398537 Rb\n0.250000 0.587718 0.654251 H\n0.750001 0.514756 0.201867 H\n0.113377 0.392724 0.676197 H\n0.613377 0.107276 0.176197 H\n0.250000 0.485244 0.798132 H\n0.750001 0.912282 0.154251 H\n0.113377 0.892724 0.823803 H\n0.750001 0.412282 0.345749 H\n0.613377 0.607276 0.323803 H\n0.886624 0.607276 0.323803 H\n0.886624 0.107276 0.176197 H\n0.250000 0.087718 0.845749 H\n0.250000 0.985244 0.701867 H\n0.386623 0.892724 0.823803 H\n0.750001 0.014756 0.298132 H\n0.386623 0.392724 0.676197 H\n0.750001 0.766709 0.927245 S\n0.250000 0.733291 0.427245 S\n0.750001 0.266709 0.572754 S\n0.250000 0.233291 0.072754 S\n0.250000 0.967261 0.798162 N\n0.750001 0.532738 0.298162 N\n0.750001 0.032739 0.201837 N\n0.250000 0.467261 0.701837 N\n0.450333 0.308530 0.133847 O\n0.750001 0.959443 0.913527 O\n0.250000 0.284045 0.936133 O\n0.049667 0.308530 0.133847 O\n0.750001 0.459443 0.586473 O\n0.750001 0.715954 0.063866 O\n0.549667 0.191470 0.633847 O\n0.450333 0.808529 0.366153 O\n0.250000 0.784045 0.563866 O\n0.549667 0.691470 0.866153 O\n0.950334 0.191470 0.633847 O\n0.250000 0.540557 0.413527 O\n0.950334 0.691470 0.866153 O\n0.750001 0.215955 0.436134 O\n0.250000 0.040557 0.086473 O\n0.049667 0.808529 0.366153 O\n",
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"formula_full": "Rb4 H16 S4 N4 O16",
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{
"id": "jvasp-91440",
"created_at": "2022-09-04T14:35:50.606295Z",
"updated_at": "2022-09-04T14:35:50.606327Z",
"structure_string": "Sr4 Zn4 Se8 O24\n1.0\n4.450386 0.055130 0.000000\n-0.744941 9.253571 0.000000\n0.000000 0.000000 15.151905\nSr Zn Se O\n4 4 8 24\ndirect\n0.253337 0.533028 0.882540 Sr\n0.753338 0.033028 0.617460 Sr\n0.746664 0.466972 0.117460 Sr\n0.246664 0.966972 0.382540 Sr\n0.268279 0.787840 0.142161 Zn\n0.768279 0.287840 0.357839 Zn\n0.231722 0.712160 0.642161 Zn\n0.731722 0.212160 0.857840 Zn\n0.193110 0.573265 0.302232 Se\n0.245927 0.287590 0.504896 Se\n0.745927 0.787590 0.995104 Se\n0.754074 0.712410 0.495104 Se\n0.693111 0.073265 0.197768 Se\n0.254074 0.212410 0.004896 Se\n0.806891 0.426735 0.697769 Se\n0.306890 0.926735 0.802232 Se\n0.229653 0.390371 0.035866 O\n0.823098 0.771862 0.108204 O\n0.956550 0.266056 0.684127 O\n0.323098 0.271862 0.391797 O\n0.176903 0.228138 0.891797 O\n0.633202 0.040394 0.786889 O\n0.860421 0.292424 0.489593 O\n0.139581 0.707576 0.510407 O\n0.709199 0.413117 0.810694 O\n0.790803 0.086883 0.310693 O\n0.866799 0.459606 0.286889 O\n0.366799 0.959606 0.213112 O\n0.676904 0.728138 0.608204 O\n0.270348 0.109629 0.535866 O\n0.770349 0.609629 0.964135 O\n0.543452 0.233944 0.184127 O\n0.729653 0.890371 0.464134 O\n0.209198 0.913117 0.689307 O\n0.133202 0.540394 0.713112 O\n0.360420 0.792424 0.010407 O\n0.456550 0.766056 0.815873 O\n0.290803 0.586883 0.189307 O\n0.639581 0.207576 0.989594 O\n0.043451 0.733944 0.315873 O\n",
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"formula_full": "Sr4 Zn4 Se8 O24",
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"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:38:02.939458Z",
"updated_at": "2022-09-04T14:38:02.939486Z",
"structure_string": "Ca2 Au4 O8\n1.0\n5.377663 0.000000 -2.753585\n-1.409948 5.189538 -2.753584\n0.001385 0.001812 6.630701\nCa Au O\n2 4 8\ndirect\n0.125000 0.375000 0.250000 Ca\n0.875000 0.625000 0.750001 Ca\n0.500000 -0.000000 0.500000 Au\n0.500000 0.500000 0.000001 Au\n0.000000 -0.000000 0.500000 Au\n0.500000 -0.000000 0.000000 Au\n0.831802 0.221226 0.349516 O\n0.128289 0.331802 0.849515 O\n0.721227 0.017713 0.849515 O\n0.517713 0.628289 0.349516 O\n0.168198 0.778774 0.650485 O\n0.871711 0.668198 0.150486 O\n0.482287 0.371711 0.650485 O\n0.278773 0.982287 0.150486 O\n",
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{
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"created_at": "2022-09-04T14:35:47.895039Z",
"updated_at": "2022-09-04T14:35:47.895074Z",
"structure_string": "Co8 Si4 O16\n1.0\n4.868061 -0.001315 0.000240\n0.001480 5.915125 -0.000900\n-0.000599 0.000986 10.155797\nCo Si O\n8 4 16\ndirect\n0.992771 0.249964 0.269417 Co\n0.500020 0.000069 0.499977 Co\n0.492774 0.750004 0.230586 Co\n0.507208 0.250005 0.769443 Co\n0.000011 0.500078 0.000021 Co\n0.007213 0.750028 0.730555 Co\n0.500020 0.499918 0.499978 Co\n0.000010 -0.000062 0.000023 Co\n0.430643 0.250008 0.093907 Si\n0.569359 0.750006 0.906081 Si\n0.930653 0.749974 0.406096 Si\n0.069367 0.250013 0.593920 Si\n0.232604 0.750006 0.908161 O\n0.216314 0.471406 0.664946 O\n0.791020 0.750021 0.556147 O\n0.783714 0.971315 0.335016 O\n0.216321 0.028668 0.664975 O\n0.732610 0.250006 0.591842 O\n0.716307 0.528637 0.835039 O\n0.716305 0.971368 0.835039 O\n0.208898 0.249970 0.443842 O\n0.283712 0.028645 0.164969 O\n0.291016 0.250003 0.943854 O\n0.708893 0.750012 0.056158 O\n0.267413 0.749980 0.408194 O\n0.767401 0.250007 0.091805 O\n0.283704 0.471376 0.164966 O\n0.783713 0.528587 0.335047 O\n",
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{
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"structure_string": "Ca2 Th1 Si8 O20\n1.0\n6.864945 0.000000 -3.082117\n-1.383762 6.724036 -3.082117\n0.030018 0.036824 9.253223\nCa Th Si O\n2 1 8 20\ndirect\n0.500000 0.000000 -0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Th\n0.815165 0.895301 0.293792 Si\n0.521372 0.104699 0.706207 Si\n0.184835 0.601508 0.706207 Si\n0.601508 0.521372 0.706207 Si\n0.478628 0.398492 0.293792 Si\n0.895300 0.478628 0.293792 Si\n0.398492 0.815166 0.293792 Si\n0.104700 0.184834 0.706207 Si\n0.127170 0.422760 0.748686 O\n0.422760 0.621517 0.748686 O\n0.872830 0.674074 0.251313 O\n0.954280 0.045719 0.499999 O\n0.023522 0.175775 0.838982 O\n0.545719 0.454280 0.499999 O\n0.336792 0.184540 0.161017 O\n0.045720 0.545720 0.500000 O\n0.184540 0.824225 0.161017 O\n0.378483 0.577240 0.251313 O\n0.621517 0.325926 0.748686 O\n0.325927 0.127169 0.748686 O\n0.976477 0.336793 0.161017 O\n0.577240 0.872831 0.251313 O\n0.815460 0.663208 0.838982 O\n0.824225 0.976479 0.161017 O\n0.454281 0.954281 0.500000 O\n0.663207 0.023522 0.838982 O\n0.175775 0.815461 0.838982 O\n0.674073 0.378483 0.251313 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ca-O-Si-Th",
"density": 3.3191002324983714,
"density_atomic": 0.07231360673923794,
"volume": 428.68833955116713,
"volume_molar": 8.327811364347754,
"formula_full": "Ca2 Th1 Si8 O20",
"formula_reduced": "Ca2Th(Si2O5)4",
"formula_anonymous": "AB2C8D20",
"energy_above_hull": 3.0472724270967744,
"spacegroup": 97
},
{
"id": "jvasp-91434",
"created_at": "2022-09-04T14:36:22.162473Z",
"updated_at": "2022-09-04T14:36:22.162492Z",
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"elements": [
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],
"chemical_system": "Hf-O-P",
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"density_atomic": 0.07681036760200824,
"volume": 338.4959714646675,
"volume_molar": 7.840270718666042,
"formula_full": "Hf4 P4 O18",
"formula_reduced": "Hf2P2O9",
"formula_anonymous": "A2B2C9",
"energy_above_hull": 3.414513730769231,
"spacegroup": 12
}
]
}