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"results": [
{
"id": "jvasp-98550",
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"structure_string": "Ba4 Ce1 Mn3 O12\n1.0\n5.587071 -0.006444 8.473582\n2.537319 4.977691 8.473582\n-0.010531 -0.006444 10.149721\nBa Ce Mn O\n4 1 3 12\ndirect\n0.282644 0.282644 0.282643 Ba\n0.131081 0.131081 0.131081 Ba\n0.717356 0.717357 0.717356 Ba\n0.868919 0.868920 0.868918 Ba\n0.000000 0.000000 0.000000 Ce\n0.414047 0.414047 0.414046 Mn\n0.585953 0.585954 0.585953 Mn\n0.500000 0.500001 0.499999 Mn\n0.776834 0.311231 0.776834 O\n0.605808 0.605809 0.163399 O\n0.163399 0.605809 0.605808 O\n0.394191 0.394192 0.836600 O\n0.836601 0.394192 0.394191 O\n0.223165 0.223166 0.688769 O\n0.394191 0.836601 0.394191 O\n0.311230 0.776835 0.776834 O\n0.605808 0.163400 0.605808 O\n0.776835 0.776835 0.311230 O\n0.688770 0.223166 0.223165 O\n0.223165 0.688770 0.223165 O\n",
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{
"id": "jvasp-97982",
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"updated_at": "2022-09-04T14:36:19.516481Z",
"structure_string": "Ba8 Cd8 Sn8 S32\n1.0\n12.296289 0.017513 -3.431725\n-7.041403 10.080559 -3.431725\n-0.006221 -0.011954 12.849590\nBa Cd Sn S\n8 8 8 32\ndirect\n0.998622 0.998622 0.000001 Ba\n0.245033 0.242817 0.495044 Ba\n0.747773 0.749989 0.504957 Ba\n0.992817 0.495033 0.995044 Ba\n0.748622 0.248622 0.500000 Ba\n0.244700 0.744700 0.500000 Ba\n0.494700 0.494700 0.000000 Ba\n0.499989 0.997773 0.004957 Ba\n0.329707 0.978731 0.249516 Cd\n0.830192 0.979215 0.250485 Cd\n0.728731 0.579707 0.749516 Cd\n0.729215 0.080192 0.750485 Cd\n0.261189 0.485809 0.248329 Cd\n0.237481 0.012860 0.751672 Cd\n0.762860 0.487481 0.251672 Cd\n0.235810 0.511189 0.748329 Cd\n0.487056 0.763246 0.250972 Sn\n0.512275 0.236085 0.749029 Sn\n0.016634 0.652398 0.750296 Sn\n0.402398 0.266633 0.250295 Sn\n0.016338 0.152103 0.749705 Sn\n0.513247 0.737056 0.750972 Sn\n0.902103 0.266338 0.249705 Sn\n0.986085 0.762275 0.249030 Sn\n0.294819 0.052565 0.077493 S\n0.967326 0.225072 0.422507 S\n0.802565 0.544819 0.577494 S\n0.975072 0.217326 0.922507 S\n0.465233 0.222713 0.421889 S\n0.302015 0.041786 0.579078 S\n0.800824 0.043344 0.578111 S\n0.972714 0.715233 0.921890 S\n0.793344 0.050824 0.078111 S\n0.476559 0.215065 0.921638 S\n0.293427 0.554922 0.078363 S\n0.965065 0.726559 0.421638 S\n0.304922 0.543427 0.578363 S\n0.180126 0.765979 0.248500 S\n0.517479 0.931626 0.751501 S\n0.515979 0.430125 0.748500 S\n0.681626 0.767479 0.251501 S\n0.472938 0.712709 0.920923 S\n0.212848 0.273071 0.248572 S\n0.023072 0.462848 0.748573 S\n0.714275 0.274499 0.251428 S\n0.047091 0.468394 0.246998 S\n0.221397 0.800093 0.753003 S\n0.218394 0.297091 0.746998 S\n0.550093 0.471396 0.253003 S\n0.028978 0.965184 0.246840 S\n0.718344 0.782138 0.753161 S\n0.715184 0.278977 0.746840 S\n0.532138 0.968344 0.253161 S\n0.462709 0.722937 0.420923 S\n0.024500 0.964276 0.751428 S\n0.791786 0.552015 0.079078 S\n",
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"volume": 1593.3276673416583,
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"formula_full": "Ba8 Cd8 Sn8 S32",
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{
"id": "jvasp-122137",
"created_at": "2022-09-04T14:38:55.498597Z",
"updated_at": "2022-09-04T14:38:55.498624Z",
"structure_string": "Ba3 Cd1 Si2 O8\n1.0\n5.774166 -0.000000 0.000000\n-2.887083 5.000575 0.000000\n-0.000000 -0.000000 7.444768\nBa Cd Si O\n3 1 2 8\ndirect\n0.333334 0.666667 0.667715 Ba\n0.666667 0.333334 0.332285 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Cd\n0.333334 0.666667 0.221006 Si\n0.666667 0.333334 0.778994 Si\n0.333334 0.666667 0.004327 O\n0.666667 0.333334 0.995673 O\n0.179183 0.820818 0.304832 O\n0.820818 0.179183 0.695169 O\n0.179183 0.358365 0.304832 O\n0.820819 0.641636 0.695169 O\n0.641636 0.820818 0.304832 O\n0.358365 0.179183 0.695169 O\n",
"nsites": 14,
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"formula_full": "Ba3 Cd1 Si2 O8",
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"spacegroup": 164
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{
"id": "jvasp-34261",
"created_at": "2022-09-04T14:37:01.223033Z",
"updated_at": "2022-09-04T14:37:01.223051Z",
"structure_string": "Ba2 Cd1 Re1 O6\n1.0\n5.155694 -0.000013 2.976800\n1.718591 4.860969 2.976735\n0.000124 0.000007 5.953387\nBa Cd Re O\n2 1 1 6\ndirect\n0.749995 0.750004 0.749997 Ba\n0.250003 0.249997 0.250003 Ba\n0.000000 -0.000000 0.000000 Cd\n0.499999 0.500001 0.500000 Re\n0.269579 0.730421 0.269579 O\n0.730427 0.730412 0.269571 O\n0.269570 0.269590 0.730429 O\n0.730420 0.269580 0.730422 O\n0.269571 0.730417 0.730427 O\n0.730426 0.269586 0.269573 O\n",
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"density": 7.448697922628562,
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"formula_full": "Ba2 Cd1 Re1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-91546",
"created_at": "2022-09-04T14:35:55.195662Z",
"updated_at": "2022-09-04T14:35:55.195678Z",
"structure_string": "Ba2 Cd2 P2 F2\n1.0\n4.372231 0.000000 -0.000000\n0.000000 4.372231 0.000000\n0.000000 -0.000000 9.507901\nBa Cd P F\n2 2 2 2\ndirect\n0.750000 0.750000 0.839971 Ba\n0.250000 0.250000 0.160029 Ba\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.750000 0.750000 0.327249 P\n0.250000 0.250000 0.672751 P\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
"nsites": 8,
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"density_atomic": 0.044014841030942935,
"volume": 181.75687592228059,
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"formula_full": "Ba2 Cd2 P2 F2",
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"spacegroup": 129
},
{
"id": "jvasp-62814",
"created_at": "2022-09-04T14:36:13.863080Z",
"updated_at": "2022-09-04T14:36:13.863113Z",
"structure_string": "Ba2 Cd1 B6 O12\n1.0\n6.095456 -3.607453 -0.043977\n6.095456 3.607453 -0.043977\n4.002946 0.000000 5.843513\nBa Cd B O\n2 1 6 12\ndirect\n0.789155 0.789155 0.789152 Ba\n0.210847 0.210847 0.210846 Ba\n0.000000 0.000000 0.000000 Cd\n0.634080 0.757531 0.367597 B\n0.367599 0.634079 0.757529 B\n0.757530 0.367599 0.634078 B\n0.365922 0.242471 0.632401 B\n0.632402 0.365922 0.242470 B\n0.242471 0.632402 0.365921 B\n0.576271 0.200913 0.456383 O\n0.799089 0.543617 0.423729 O\n0.543617 0.423731 0.799087 O\n0.423731 0.799089 0.543616 O\n0.085527 0.837500 0.336132 O\n0.162502 0.663868 0.914473 O\n0.336134 0.085526 0.837499 O\n0.914475 0.162502 0.663866 O\n0.456384 0.576271 0.200911 O\n0.663868 0.914475 0.162500 O\n0.837500 0.336134 0.085525 O\n0.200913 0.456384 0.576270 O\n",
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],
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"density": 4.140297754194937,
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"formula_full": "Ba2 Cd1 B6 O12",
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{
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"created_at": "2022-09-04T14:36:11.053264Z",
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"structure_string": "Ba2 Cd2 As2 F2\n1.0\n4.452586 0.000000 0.000000\n-0.000000 4.452586 -0.000000\n0.000000 0.000000 9.555973\nBa Cd As F\n2 2 2 2\ndirect\n0.750001 0.750001 0.844770 Ba\n0.250000 0.250000 0.155230 Ba\n0.250000 0.750001 0.500000 Cd\n0.750001 0.250000 0.500000 Cd\n0.750001 0.750001 0.320122 As\n0.250000 0.250000 0.679878 As\n0.250000 0.750001 0.000000 F\n0.750001 0.250000 0.000000 F\n",
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],
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"density_atomic": 0.04222702059841384,
"volume": 189.45215377805985,
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"formula_full": "Ba2 Cd2 As2 F2",
"formula_reduced": "BaCdAsF",
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"spacegroup": 129
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{
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"created_at": "2022-09-04T14:37:13.233058Z",
"updated_at": "2022-09-04T14:37:13.233080Z",
"structure_string": "Ba2 Ca1 W1 O6\n1.0\n5.204627 0.010531 2.995500\n1.742231 4.881619 2.987848\n0.028456 0.007706 5.982637\nBa Ca W O\n2 1 1 6\ndirect\n0.250681 0.750218 0.750218 Ba\n0.749319 0.249783 0.249782 Ba\n0.499999 0.999999 0.000001 Ca\n0.000000 0.499999 0.500001 W\n0.752713 0.749197 0.289081 O\n0.247287 0.710919 0.250803 O\n0.247288 0.250805 0.710919 O\n0.752712 0.289080 0.749197 O\n0.191640 0.271130 0.271131 O\n0.808361 0.728870 0.728871 O\n",
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"volume": 151.39629813069288,
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"formula_full": "Ba2 Ca1 W1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 12
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{
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"structure_string": "Ba2 Ca1 W1 O6\n1.0\n5.170504 0.000000 -2.982799\n-1.720740 4.875774 -2.982799\n0.009088 0.012844 5.988533\nBa Ca W O\n2 1 1 6\ndirect\n0.250000 0.749999 0.499999 Ba\n0.749998 0.249998 0.499998 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.499998 0.999998 W\n0.755837 0.701979 -0.000001 O\n0.298020 0.755837 -0.000001 O\n0.701980 0.244162 -0.000000 O\n0.244161 0.298020 -0.000000 O\n0.270752 0.270753 0.541505 O\n0.729246 0.729246 0.458493 O\n",
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"spacegroup": 87
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{
"id": "jvasp-11732",
"created_at": "2022-09-04T14:38:03.660817Z",
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"structure_string": "Ba2 Ca1 W1 O6\n1.0\n5.182212 -0.000000 2.991951\n1.727404 4.885836 2.991951\n0.000000 0.000000 5.983903\nBa Ca W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.499999 0.500000 0.500001 W\n0.270302 0.729699 0.729697 O\n0.270302 0.729699 0.270302 O\n0.729697 0.270304 0.729697 O\n0.270303 0.270304 0.729698 O\n0.729697 0.270304 0.270302 O\n0.729696 0.729699 0.270304 O\n",
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"formula_full": "Ba2 Ca1 W1 O6",
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"formula_anonymous": "ABC2D6",
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{
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"created_at": "2022-09-04T14:37:28.090410Z",
"updated_at": "2022-09-04T14:37:28.090436Z",
"structure_string": "Ba1 Ca1 V4 O8\n1.0\n2.740067 -4.745935 0.000000\n2.740067 4.745935 0.000000\n0.000000 0.000000 7.680132\nBa Ca V O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666668 0.758400 V\n0.666668 0.333333 0.758400 V\n0.333333 0.666668 0.241600 V\n0.666668 0.333333 0.241600 V\n0.667616 0.000000 0.693836 O\n0.000000 0.667616 0.693836 O\n0.332385 0.332385 0.693836 O\n0.332385 0.000000 0.306164 O\n0.667616 0.667616 0.306164 O\n0.000000 0.332385 0.306164 O\n0.333333 0.666668 0.000000 O\n0.666668 0.333333 0.000000 O\n",
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"formula_full": "Ba1 Ca1 V4 O8",
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{
"id": "jvasp-25634",
"created_at": "2022-09-04T14:37:42.239590Z",
"updated_at": "2022-09-04T14:37:42.239611Z",
"structure_string": "Ba4 Ca2 U2 O12\n1.0\n0.000000 6.208028 0.002653\n6.159079 0.000000 0.000000\n0.000000 -6.185932 -8.707640\nBa Ca U O\n4 2 2 12\ndirect\n0.245087 0.016984 0.250413 Ba\n0.754914 0.516984 0.249588 Ba\n0.754914 0.983017 0.749588 Ba\n0.245087 0.483016 0.750413 Ba\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.305457 0.489244 0.235699 O\n0.305457 0.010756 0.735699 O\n0.779682 0.283918 0.036279 O\n0.220319 0.716082 0.963722 O\n0.824311 0.758939 0.038578 O\n0.694544 0.510756 0.764301 O\n0.779682 0.216082 0.536279 O\n0.175690 0.258939 0.461422 O\n0.175690 0.241061 0.961422 O\n0.220319 0.783919 0.463722 O\n0.694544 0.989244 0.264301 O\n0.824311 0.741061 0.538578 O\n",
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}
]
}