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{
"id": "jvasp-19309",
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"structure_string": "Ca6 Co4 O14\n1.0\n5.233514 0.000000 -0.000000\n-0.000000 5.008305 -1.350909\n-0.000000 0.031499 10.076020\nCa Co O\n6 4 14\ndirect\n0.705283 0.757239 0.000000 Ca\n0.205284 0.242762 0.000000 Ca\n0.785988 0.565990 0.625916 Ca\n0.285989 0.434011 0.374084 Ca\n0.785988 0.940073 0.374084 Ca\n0.285989 0.059928 0.625916 Ca\n0.748631 0.346697 0.193358 Co\n0.248631 0.653305 0.806642 Co\n0.248631 0.846662 0.193358 Co\n0.748631 0.153339 0.806642 Co\n0.258027 0.681812 0.000000 O\n0.758026 0.318189 0.000000 O\n0.452029 0.131740 0.168738 O\n0.952029 0.868261 0.831263 O\n0.043965 0.562209 0.217485 O\n0.543965 0.437792 0.782515 O\n0.247730 0.983845 0.390434 O\n0.043965 0.344723 0.782515 O\n0.747730 0.406590 0.390434 O\n0.247730 0.593411 0.609566 O\n0.952029 0.036998 0.168738 O\n0.747730 0.016156 0.609566 O\n0.543965 0.655278 0.217485 O\n0.452029 0.963003 0.831263 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:30.231561Z",
"updated_at": "2022-09-04T14:38:30.231581Z",
"structure_string": "Ca6 Cr2 N6\n1.0\n5.028173 -0.000000 0.000000\n-0.000000 6.490470 -1.257701\n0.000000 -0.015668 6.611186\nCa Cr N\n6 2 6\ndirect\n0.250000 0.404595 0.169616 Ca\n0.750000 0.107689 0.892311 Ca\n0.750000 0.169616 0.404596 Ca\n0.250000 0.892310 0.107690 Ca\n0.750000 0.595404 0.830384 Ca\n0.250000 0.830384 0.595405 Ca\n0.750000 0.695766 0.304234 Cr\n0.250000 0.304234 0.695766 Cr\n0.750000 0.432922 0.180992 N\n0.250000 0.126763 0.873237 N\n0.750000 0.873236 0.126764 N\n0.250000 0.180992 0.432922 N\n0.250000 0.567078 0.819009 N\n0.750000 0.819008 0.567079 N\n",
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{
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"updated_at": "2022-09-04T14:35:50.563682Z",
"structure_string": "Ca6 Cu2 Ir2 O12\n1.0\n6.485294 0.054493 -0.053550\n-0.056237 6.500554 -0.148005\n0.052963 0.039490 6.502146\nCa Cu Ir O\n6 2 2 12\ndirect\n0.749999 0.599347 0.400653 Ca\n0.249999 0.400652 0.599349 Ca\n0.618686 0.740838 0.888972 Ca\n0.881312 0.111028 0.259161 Ca\n0.381312 0.259160 0.111029 Ca\n0.118686 0.888971 0.740840 Ca\n0.249999 0.805871 0.194129 Cu\n0.749999 0.194128 0.805872 Cu\n-0.000000 0.500000 0.000000 Ir\n0.499999 -0.000000 0.500000 Ir\n0.067084 0.425878 0.292211 O\n0.432914 0.707789 0.574122 O\n0.706404 0.402310 0.035782 O\n0.793594 0.964218 0.597691 O\n0.293594 0.597689 0.964220 O\n0.546540 0.904760 0.205895 O\n0.046540 0.205894 0.904762 O\n0.453459 0.095238 0.794106 O\n0.953459 0.794105 0.095239 O\n0.567084 0.292210 0.425879 O\n0.206405 0.035781 0.402310 O\n0.932914 0.574121 0.707790 O\n",
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{
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"structure_string": "Ca6 Cu2 Rh2 O12\n1.0\n6.477633 0.007741 -0.082879\n-0.147145 6.475966 -0.082879\n0.048371 0.049542 6.435624\nCa Cu Rh O\n6 2 2 12\ndirect\n0.614186 0.761763 0.876254 Ca\n0.761763 0.614186 0.376254 Ca\n0.100632 0.899369 0.749999 Ca\n0.385814 0.238237 0.123745 Ca\n0.899368 0.100631 0.250000 Ca\n0.238237 0.385814 0.623745 Ca\n0.307293 0.692707 0.250000 Cu\n0.692707 0.307293 0.749999 Cu\n0.500000 -0.000000 0.500000 Rh\n0.000000 0.500000 -0.000000 Rh\n0.603270 0.292579 0.455111 O\n0.530098 0.896920 0.206250 O\n0.208506 0.077413 0.432784 O\n0.103080 0.469902 0.293749 O\n0.396730 0.707422 0.544888 O\n0.791494 0.922588 0.567215 O\n0.077413 0.208506 0.932783 O\n0.922587 0.791494 0.067216 O\n0.469902 0.103080 0.793749 O\n0.292579 0.603270 0.955111 O\n0.707421 0.396730 0.044889 O\n0.896920 0.530098 0.706250 O\n",
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{
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"created_at": "2022-09-04T14:36:30.761027Z",
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"structure_string": "Ca6 Dy2\n1.0\n7.507118 0.000000 0.000000\n-3.753560 6.501355 0.000000\n-0.000000 -0.000000 6.093734\nCa Dy\n6 2\ndirect\n0.170774 0.341546 0.250000 Ca\n0.658454 0.829226 0.250000 Ca\n0.170773 0.829226 0.250000 Ca\n0.829226 0.658453 0.750000 Ca\n0.341546 0.170774 0.750000 Ca\n0.829226 0.170774 0.750000 Ca\n0.333333 0.666666 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
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{
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"created_at": "2022-09-04T14:37:20.197305Z",
"updated_at": "2022-09-04T14:37:20.197325Z",
"structure_string": "Ca6 Fe2 Rh2 O12\n1.0\n6.409717 0.001523 -0.181481\n-0.186736 6.406996 -0.181481\n0.001479 0.001523 6.412286\nCa Fe Rh O\n6 2 2 12\ndirect\n0.618827 0.881173 0.250000 Ca\n0.250000 0.618827 0.881174 Ca\n0.881173 0.249999 0.618828 Ca\n0.381173 0.118826 0.750001 Ca\n0.118826 0.750000 0.381174 Ca\n0.750000 0.381173 0.118827 Ca\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750001 Fe\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500001 Rh\n0.960500 0.097437 0.299428 O\n0.539500 0.200572 0.402563 O\n0.402562 0.539500 0.200572 O\n0.200572 0.402562 0.539500 O\n0.700572 0.039499 0.902563 O\n0.799428 0.597438 0.460501 O\n0.039499 0.902562 0.700573 O\n0.460500 0.799428 0.597439 O\n0.597438 0.460500 0.799429 O\n0.299427 0.960500 0.097438 O\n0.902562 0.700572 0.039500 O\n0.097438 0.299428 0.960501 O\n",
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{
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"created_at": "2022-09-04T14:36:43.599858Z",
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"structure_string": "Ca6 Fe2 Rh2 O12\n1.0\n6.409837 0.001389 -0.181615\n-0.186873 6.407113 -0.181615\n0.001348 0.001389 6.412410\nCa Fe Rh O\n6 2 2 12\ndirect\n0.750001 0.381156 0.118844 Ca\n0.118845 0.750000 0.381155 Ca\n0.381156 0.118844 0.750000 Ca\n0.881156 0.250000 0.618844 Ca\n0.250001 0.618844 0.881155 Ca\n0.618845 0.881156 0.249999 Ca\n0.750001 0.750000 0.749999 Fe\n0.250000 0.250000 0.250000 Fe\n0.500001 0.500000 0.499999 Rh\n0.000000 0.000000 0.000000 Rh\n0.097485 0.299412 0.960475 O\n0.799412 0.597485 0.460474 O\n0.539525 0.200589 0.402515 O\n0.402515 0.539525 0.200588 O\n0.200589 0.402515 0.539525 O\n0.700589 0.039525 0.902515 O\n0.902516 0.700588 0.039524 O\n0.039526 0.902515 0.700588 O\n0.460476 0.799411 0.597484 O\n0.597486 0.460475 0.799411 O\n0.960476 0.097485 0.299411 O\n0.299412 0.960475 0.097484 O\n",
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{
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"structure_string": "Ca6 Fe4 Br4 O10\n1.0\n5.303862 0.000025 1.112485\n-0.000019 5.417853 -0.000021\n0.082675 0.000050 12.800695\nCa Fe Br O\n6 4 4 10\ndirect\n0.499974 -0.000013 0.000002 Ca\n0.000027 0.500022 0.000002 Ca\n0.138804 0.499997 0.722243 Ca\n0.638810 0.000002 0.722243 Ca\n0.361194 0.000003 0.277758 Ca\n0.861188 0.499998 0.277758 Ca\n0.425175 0.500004 0.149742 Fe\n0.074823 -0.000004 0.850259 Fe\n0.925189 -0.000003 0.149743 Fe\n0.574811 0.500003 0.850259 Fe\n0.695222 0.499995 0.609466 Br\n0.195204 0.000004 0.609467 Br\n0.804780 0.000005 0.390532 Br\n0.304798 0.499995 0.390532 Br\n0.499908 0.500062 -0.000000 O\n0.000089 0.999935 0.000002 O\n0.668541 0.250000 0.163006 O\n0.168516 0.749998 0.163057 O\n0.831456 0.250001 0.836994 O\n0.331483 0.750000 0.836943 O\n0.168527 0.250000 0.163036 O\n0.668530 0.750000 0.163027 O\n0.331472 0.249999 0.836964 O\n0.831467 0.749998 0.836974 O\n",
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},
{
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"created_at": "2022-09-04T14:37:14.623342Z",
"updated_at": "2022-09-04T14:37:14.623366Z",
"structure_string": "Ca6 Ga4 N8\n1.0\n5.580658 -0.007782 0.081648\n0.072894 6.580313 1.621912\n-0.011724 -0.007525 6.777628\nCa Ga N\n6 4 8\ndirect\n0.544829 0.749420 0.018494 Ca\n0.044830 0.018494 0.749421 Ca\n0.250000 0.601992 0.398008 Ca\n0.455171 0.250580 0.981506 Ca\n0.750000 0.398008 0.601992 Ca\n0.955170 0.981506 0.250580 Ca\n0.096462 0.583309 0.822096 Ga\n0.596462 0.822097 0.583309 Ga\n0.903538 0.416691 0.177904 Ga\n0.403538 0.177904 0.416691 Ga\n0.018265 0.709359 0.056842 N\n0.434923 0.574416 0.739778 N\n0.518266 0.056843 0.709359 N\n0.934923 0.739778 0.574416 N\n0.565077 0.425585 0.260222 N\n0.981736 0.290642 0.943158 N\n0.065077 0.260223 0.425585 N\n0.481735 0.943158 0.290641 N\n",
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"elements": [
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"density": 4.211304399429108,
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"volume": 248.96964230956098,
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"formula_full": "Ca6 Ga4 N8",
"formula_reduced": "Ca3(GaN2)2",
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{
"id": "jvasp-35129",
"created_at": "2022-09-04T14:37:31.820907Z",
"updated_at": "2022-09-04T14:37:31.820928Z",
"structure_string": "Ca6 Ge2 O1\n1.0\n4.772465 4.772465 0.000000\n4.772465 -0.000000 -4.772465\n-0.000000 4.772465 -4.772465\nCa Ge O\n6 2 1\ndirect\n0.996814 0.503188 0.996814 Ca\n0.503188 0.996814 0.996814 Ca\n0.996814 0.996814 0.503188 Ca\n0.503188 0.996814 0.503188 Ca\n0.996814 0.503188 0.503188 Ca\n0.503188 0.503188 0.996814 Ca\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.750001 0.750001 0.750001 O\n",
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"density": 3.068625717014192,
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"volume": 217.39935532251536,
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"formula_full": "Ca6 Ge2 O1",
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"spacegroup": 225
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{
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"created_at": "2022-09-04T14:38:47.781356Z",
"updated_at": "2022-09-04T14:38:47.781382Z",
"structure_string": "Ca6 Ge4 Au18\n1.0\n4.532002 -0.000000 0.000000\n0.000000 9.434677 0.000000\n-0.000000 -0.000000 13.680327\nCa Ge Au\n6 4 18\ndirect\n-0.000000 0.991021 0.184392 Ca\n-0.000000 0.008980 0.815608 Ca\n0.500000 0.508980 0.684392 Ca\n0.500000 0.491021 0.315608 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.500000 0.838298 0.314986 Ge\n0.500000 0.161703 0.685014 Ge\n-0.000000 0.338297 0.185014 Ge\n-0.000000 0.661703 0.814986 Ge\n-0.000000 0.733791 0.363912 Au\n0.500000 0.099761 0.339222 Au\n0.500000 0.900240 0.660778 Au\n-0.000000 0.400240 0.839222 Au\n-0.000000 0.599761 0.160778 Au\n0.500000 0.766210 0.863912 Au\n0.500000 0.233791 0.136088 Au\n-0.000000 0.266210 0.636088 Au\n0.500000 0.711430 0.497461 Au\n0.500000 0.224910 0.867631 Au\n-0.000000 0.724910 0.632369 Au\n-0.000000 0.275090 0.367631 Au\n0.500000 0.000000 -0.000000 Au\n0.500000 0.288570 0.502539 Au\n-0.000000 0.788570 0.997461 Au\n-0.000000 0.211430 0.002539 Au\n0.500000 0.775090 0.132369 Au\n-0.000000 0.500000 0.500000 Au\n",
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],
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}
]
}