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{
"id": "jvasp-55306",
"created_at": "2022-09-04T14:38:11.982112Z",
"updated_at": "2022-09-04T14:38:11.982135Z",
"structure_string": "Ni6 B4 O12\n1.0\n4.462586 -0.000000 0.000000\n0.000000 5.446544 0.000000\n0.000000 0.000000 8.319517\nNi B O\n6 4 12\ndirect\n0.000000 0.500000 0.815247 Ni\n0.500000 0.000000 0.684754 Ni\n0.000000 0.500000 0.184754 Ni\n0.500000 0.000000 0.315247 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.040560 0.245691 0.500000 B\n0.459440 0.745690 0.000000 B\n0.959441 0.754309 0.500000 B\n0.540561 0.254309 0.000000 B\n0.756013 0.675092 0.000000 O\n0.256012 0.824907 0.500000 O\n0.743988 0.175093 0.500000 O\n0.243988 0.324907 0.000000 O\n0.200599 0.298086 0.640764 O\n0.299402 0.798085 0.140764 O\n0.700599 0.201914 0.859236 O\n0.299402 0.798085 0.859236 O\n0.799402 0.701914 0.359236 O\n0.700599 0.201914 0.140764 O\n0.799402 0.701914 0.640764 O\n0.200599 0.298086 0.359236 O\n",
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{
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"updated_at": "2022-09-04T14:38:11.928169Z",
"structure_string": "Hg8 O2 F12\n1.0\n3.930702 -6.808176 -0.000000\n3.930702 6.808176 0.000000\n-0.000000 0.000000 6.113729\nHg O F\n8 2 12\ndirect\n0.666667 0.333333 0.475669 Hg\n0.333333 0.666667 0.975669 Hg\n0.364050 0.182024 0.001069 Hg\n0.182024 0.364050 0.501069 Hg\n0.182024 0.817975 0.501069 Hg\n0.817975 0.182024 0.001069 Hg\n0.817975 0.635950 0.001069 Hg\n0.635950 0.817975 0.501069 Hg\n0.666667 0.333333 0.126222 O\n0.333333 0.666667 0.626222 O\n0.923406 0.461702 0.725340 F\n0.076593 0.538297 0.225340 F\n0.461702 0.538297 0.225340 F\n0.538297 0.076593 0.725340 F\n0.746369 0.873184 0.896594 F\n0.253631 0.126816 0.396594 F\n0.873184 0.126815 0.396594 F\n0.126815 0.873184 0.896594 F\n0.126816 0.253631 0.896594 F\n0.538297 0.461702 0.725340 F\n0.873184 0.746369 0.396594 F\n0.461702 0.923406 0.225340 F\n",
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{
"id": "jvasp-55652",
"created_at": "2022-09-04T14:38:12.588560Z",
"updated_at": "2022-09-04T14:38:12.588586Z",
"structure_string": "K8 Cd2 Cl12\n1.0\n8.534477 0.008841 0.040875\n0.040722 8.534384 0.040875\n0.008875 0.008841 8.534569\nK Cd Cl\n8 2 12\ndirect\n0.629458 0.870541 0.250001 K\n0.249999 0.629458 0.870542 K\n0.870541 0.250000 0.629459 K\n0.370541 0.129458 0.750000 K\n0.750000 0.370541 0.129459 K\n0.129458 0.750000 0.370542 K\n0.750000 0.749999 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Cd\n0.000000 0.000000 0.000000 Cd\n0.942227 0.070708 0.298792 Cl\n0.570708 0.442227 0.798792 Cl\n0.201208 0.429291 0.557773 Cl\n0.557773 0.201208 0.429292 Cl\n0.429291 0.557772 0.201209 Cl\n0.929291 0.701208 0.057774 Cl\n0.057772 0.929291 0.701209 Cl\n0.701208 0.057773 0.929292 Cl\n0.798791 0.570708 0.442228 Cl\n0.442227 0.798791 0.570709 Cl\n0.298791 0.942227 0.070709 Cl\n0.070708 0.298791 0.942227 Cl\n",
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"elements": [
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{
"id": "jvasp-55412",
"created_at": "2022-09-04T14:38:30.069069Z",
"updated_at": "2022-09-04T14:38:30.069091Z",
"structure_string": "Ca6 Mn2 Zn2 O12\n1.0\n6.362175 0.010280 -0.206773\n-0.213936 6.358585 -0.206773\n0.009924 0.010280 6.365526\nCa Mn Zn O\n6 2 2 12\ndirect\n0.250000 0.613478 0.886523 Ca\n0.886523 0.250001 0.613479 Ca\n0.386522 0.113478 0.750001 Ca\n0.750000 0.386521 0.113478 Ca\n0.113478 0.749998 0.386522 Ca\n0.613478 0.886521 0.250001 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500001 0.500001 Mn\n0.250000 0.250000 0.250001 Zn\n0.749999 0.749999 0.750002 Zn\n0.713051 0.047528 0.917852 O\n0.213049 0.417851 0.547528 O\n0.952473 0.082149 0.286950 O\n0.082148 0.286950 0.952473 O\n0.286950 0.952471 0.082149 O\n0.917852 0.713049 0.047528 O\n0.047526 0.917850 0.713051 O\n0.452471 0.786950 0.582150 O\n0.582149 0.452472 0.786951 O\n0.786949 0.582149 0.452473 O\n0.547528 0.213050 0.417851 O\n0.417850 0.547527 0.213050 O\n",
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"density_atomic": 0.08541873668365413,
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"formula_full": "Ca6 Mn2 Zn2 O12",
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{
"id": "jvasp-26872",
"created_at": "2022-09-04T14:38:30.233236Z",
"updated_at": "2022-09-04T14:38:30.233264Z",
"structure_string": "Cd4 Ru4 O14\n1.0\n6.240347 0.000000 3.602866\n2.080116 5.883456 3.602866\n0.000000 0.000000 7.205733\nCd Ru O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 -0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Ru\n-0.000000 -0.000000 0.500000 Ru\n0.500000 -0.000000 0.000000 Ru\n0.000000 0.500000 -0.000000 Ru\n0.318814 0.931187 0.931186 O\n0.068814 0.681187 0.681186 O\n0.931187 0.318814 0.931186 O\n0.931187 0.931187 0.318814 O\n0.318814 0.318814 0.931186 O\n0.318814 0.931187 0.318813 O\n0.068814 0.068814 0.681186 O\n0.681187 0.068814 0.681186 O\n0.681187 0.068814 0.068814 O\n0.375000 0.375000 0.375000 O\n0.681187 0.681187 0.068814 O\n0.931187 0.318814 0.318814 O\n0.068814 0.681187 0.068813 O\n0.625001 0.625000 0.625000 O\n",
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],
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{
"id": "jvasp-44074",
"created_at": "2022-09-04T14:38:17.727310Z",
"updated_at": "2022-09-04T14:38:17.727332Z",
"structure_string": "Li4 Fe3 Si3 O12\n1.0\n4.312982 0.004990 0.004571\n-2.150905 -4.903431 0.074909\n-2.144753 0.683281 -11.660274\nLi Fe Si O\n4 3 3 12\ndirect\n0.251116 0.917071 0.579815 Li\n0.754122 0.749308 0.753549 Li\n0.750082 0.422157 0.081918 Li\n0.246098 0.244778 0.251374 Li\n0.501620 0.833508 0.166692 Fe\n0.491699 0.488990 0.496193 Fe\n0.506401 0.177436 0.837116 Fe\n0.995998 0.664798 0.332712 Si\n0.005396 0.333197 0.666663 Si\n0.998569 0.002048 0.000629 Si\n0.866458 0.248176 0.968144 O\n0.343078 0.443043 0.773744 O\n0.337105 0.113532 0.110457 O\n0.650193 0.418623 0.365143 O\n0.113263 0.553422 0.222862 O\n0.108590 0.911885 0.886742 O\n0.888606 0.587772 0.628272 O\n0.896593 0.921417 0.288792 O\n0.309958 0.754684 0.446621 O\n0.126176 0.223370 0.559584 O\n0.686456 0.745514 0.044584 O\n0.672434 0.078606 0.705057 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Li4 Fe3 Si3 O12",
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{
"id": "jvasp-25645",
"created_at": "2022-09-04T14:38:17.682051Z",
"updated_at": "2022-09-04T14:38:17.682078Z",
"structure_string": "Sr8 Rh2 O12\n1.0\n6.889432 0.017230 -0.017171\n-0.017257 6.889431 -0.017171\n0.017144 0.017230 6.889431\nSr Rh O\n8 2 12\ndirect\n0.617832 0.882167 0.250000 Sr\n0.382167 0.117833 0.750000 Sr\n0.882166 0.250000 0.617833 Sr\n0.249999 0.617833 0.882167 Sr\n0.749999 0.750000 0.750000 Sr\n0.750000 0.382167 0.117833 Sr\n0.250000 0.250000 0.250000 Sr\n0.117832 0.750000 0.382167 Sr\n0.000000 0.000000 0.000000 Rh\n0.499999 0.500000 0.500000 Rh\n0.058548 0.926769 0.715197 O\n0.941451 0.073230 0.284803 O\n0.926769 0.715197 0.058549 O\n0.441451 0.784803 0.573231 O\n0.715196 0.058549 0.926770 O\n0.573230 0.441452 0.784803 O\n0.426769 0.558548 0.215197 O\n0.284803 0.941451 0.073231 O\n0.784802 0.573230 0.441452 O\n0.215196 0.426770 0.558549 O\n0.558548 0.215197 0.426770 O\n0.073230 0.284803 0.941451 O\n",
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"volume": 327.0079031955142,
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"formula_full": "Sr8 Rh2 O12",
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{
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"created_at": "2022-09-04T14:38:30.154526Z",
"updated_at": "2022-09-04T14:38:30.154550Z",
"structure_string": "Er4 Mn4 O14\n1.0\n6.058108 -0.000000 3.497651\n2.019370 5.711639 3.497651\n0.000000 0.000000 6.995301\nEr Mn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.500000 0.500001 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 -0.000000 Er\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.500000 0.000001 Mn\n0.670337 0.670338 0.079663 O\n0.079663 0.079663 0.670337 O\n0.670337 0.079663 0.079663 O\n0.329662 0.920338 0.920336 O\n0.375000 0.375001 0.375000 O\n0.670337 0.079663 0.670336 O\n0.079663 0.670338 0.079663 O\n0.329662 0.920338 0.329663 O\n0.329662 0.329663 0.920336 O\n0.920336 0.920338 0.329663 O\n0.920336 0.329663 0.920336 O\n0.079663 0.670338 0.670337 O\n0.624999 0.625000 0.625000 O\n0.920336 0.329663 0.329663 O\n",
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{
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"created_at": "2022-09-04T14:38:30.188316Z",
"updated_at": "2022-09-04T14:38:30.188352Z",
"structure_string": "Sc2 Si14 Rh6\n1.0\n6.665498 -0.012492 4.307368\n2.338629 6.241782 4.307368\n-0.018057 -0.012492 7.936117\nSc Si Rh\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750001 Si\n0.931919 0.148733 0.327676 Si\n0.148732 0.327676 0.931920 Si\n0.327676 0.931919 0.148733 Si\n0.351268 0.568081 0.172325 Si\n0.568081 0.172325 0.351268 Si\n0.172324 0.351268 0.568081 Si\n0.648732 0.431920 0.827676 Si\n0.827676 0.648733 0.431920 Si\n0.672324 0.068081 0.851268 Si\n0.851268 0.672324 0.068081 Si\n0.068081 0.851268 0.672325 Si\n0.250000 0.250000 0.250000 Si\n0.431919 0.827676 0.648733 Si\n0.750000 0.428361 0.071639 Rh\n0.428360 0.071640 0.750000 Rh\n0.928360 0.250000 0.571640 Rh\n0.250000 0.571640 0.928361 Rh\n0.571639 0.928361 0.250000 Rh\n0.071639 0.750000 0.428361 Rh\n",
"nsites": 22,
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"elements": [
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],
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{
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"created_at": "2022-09-04T14:38:06.704570Z",
"updated_at": "2022-09-04T14:38:06.704591Z",
"structure_string": "Tc2 Xe2 O8 F10\n1.0\n5.243437 0.000000 -0.000000\n-0.000000 7.169388 -3.493107\n0.000000 -0.024991 9.052624\nTc Xe O F\n2 2 8 10\ndirect\n0.095550 0.597582 0.195163 Tc\n0.595551 0.402418 0.804836 Tc\n0.450495 0.122753 0.245506 Xe\n0.950496 0.877247 0.754493 Xe\n0.574110 0.366729 0.351918 O\n0.309720 0.358482 0.716965 O\n0.074110 0.014811 0.648081 O\n0.574110 0.985190 0.351918 O\n0.809720 0.641518 0.283034 O\n0.074110 0.633271 0.648081 O\n0.290392 0.677996 0.355992 O\n0.790392 0.322004 0.644007 O\n0.758479 0.038371 0.076744 F\n0.114835 0.800388 0.143977 F\n0.258478 0.961629 0.923255 F\n0.118825 0.190706 0.381412 F\n0.614835 0.199612 0.856022 F\n0.417621 0.519209 0.038417 F\n0.614835 0.656411 0.856022 F\n0.114835 0.343590 0.143977 F\n0.917621 0.480791 0.961582 F\n0.618825 0.809294 0.618588 F\n",
"nsites": 22,
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"elements": [
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"formula_full": "Tc2 Xe2 O8 F10",
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{
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"created_at": "2022-09-04T14:38:30.557105Z",
"updated_at": "2022-09-04T14:38:30.557116Z",
"structure_string": "In4 Si2 Ag4 Se12\n1.0\n7.126819 0.021202 2.135749\n3.155020 6.390449 2.135749\n0.028468 0.017753 12.781211\nIn Si Ag Se\n4 2 4 12\ndirect\n0.513857 0.319443 0.938877 In\n0.319444 0.513856 0.438877 In\n0.294993 0.173441 0.740553 In\n0.173441 0.294992 0.240553 In\n0.404360 0.934350 0.497898 Si\n0.934351 0.404359 0.997897 Si\n0.801070 0.396638 0.584862 Ag\n0.802800 0.992043 0.247985 Ag\n0.396639 0.801070 0.084862 Ag\n0.992044 0.802799 0.747985 Ag\n0.646191 0.605047 0.912358 Se\n0.046992 0.529052 0.627326 Se\n0.167755 0.649598 0.252555 Se\n0.604220 0.109385 0.453643 Se\n0.824788 0.363986 0.186113 Se\n0.109386 0.604220 0.953643 Se\n0.085270 0.100322 0.444931 Se\n0.649599 0.167755 0.752555 Se\n0.100323 0.085269 0.944931 Se\n0.605048 0.646190 0.412358 Se\n0.529053 0.046992 0.127326 Se\n0.363987 0.824787 0.686113 Se\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "In4 Si2 Ag4 Se12",
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{
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"created_at": "2022-09-04T14:38:11.540890Z",
"updated_at": "2022-09-04T14:38:11.540916Z",
"structure_string": "Y4 Sn4 O14\n1.0\n6.414194 0.000000 3.703236\n2.138064 6.047359 3.703236\n0.000000 -0.000000 7.406473\nY Sn O\n4 4 14\ndirect\n0.500000 -0.000000 0.500000 Y\n-0.000000 0.500000 0.500000 Y\n0.499999 0.500000 0.000001 Y\n0.499999 0.500000 0.500001 Y\n-0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 -0.000000 0.000000 Sn\n0.339302 0.910697 0.339304 O\n0.910696 0.339303 0.910697 O\n0.910696 0.339303 0.339304 O\n0.624999 0.625000 0.625001 O\n0.660696 0.089303 0.089304 O\n0.089303 0.660697 0.089304 O\n0.089303 0.089303 0.660697 O\n0.660696 0.660697 0.089304 O\n0.660696 0.089303 0.660697 O\n0.339302 0.910697 0.910697 O\n0.089303 0.660697 0.660697 O\n0.375000 0.375000 0.375000 O\n0.910696 0.910697 0.339305 O\n0.339303 0.339303 0.910697 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Sn",
"O"
],
"chemical_system": "O-Sn-Y",
"density": 6.094777584358737,
"density_atomic": 0.07657788977100696,
"volume": 287.2891909895562,
"volume_molar": 7.864072486207412,
"formula_full": "Y4 Sn4 O14",
"formula_reduced": "Y2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.3335480727272726,
"spacegroup": 227
}
]
}