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{
"id": "jvasp-64165",
"created_at": "2022-09-04T14:36:13.542724Z",
"updated_at": "2022-09-04T14:36:13.542749Z",
"structure_string": "Ba4 Cd1 Si1\n1.0\n-0.000000 4.964181 4.964181\n4.964181 0.000000 4.964181\n4.964181 4.964181 -0.000000\nBa Cd Si\n4 1 1\ndirect\n0.121672 0.626109 0.626109 Ba\n0.626109 0.626109 0.626109 Ba\n0.626109 0.121672 0.626109 Ba\n0.626109 0.626109 0.121672 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Si\n",
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"formula_full": "Ba4 Cd1 Si1",
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{
"id": "jvasp-64586",
"created_at": "2022-09-04T14:35:48.600014Z",
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"structure_string": "Ba4 Cd1 Sn1\n1.0\n-0.000000 5.033719 5.033719\n5.033719 -0.000000 5.033719\n5.033719 5.033719 -0.000000\nBa Cd Sn\n4 1 1\ndirect\n0.121970 0.626010 0.626010 Ba\n0.626010 0.626010 0.626010 Ba\n0.626010 0.121970 0.626010 Ba\n0.626010 0.626010 0.121970 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Ba4 Cd1 Sn1",
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{
"id": "jvasp-66058",
"created_at": "2022-09-04T14:35:52.498568Z",
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"structure_string": "Ba4 Cd1 Tc1\n1.0\n0.000000 4.821255 4.821255\n4.821255 -0.000000 4.821255\n4.821255 4.821255 0.000000\nBa Cd Tc\n4 1 1\ndirect\n0.122762 0.625745 0.625745 Ba\n0.625745 0.625745 0.625745 Ba\n0.625745 0.122762 0.625745 Ba\n0.625745 0.625745 0.122762 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 6,
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"elements": [
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"density": 5.6284884977121585,
"density_atomic": 0.026769542431591523,
"volume": 224.1353215256763,
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"formula_full": "Ba4 Cd1 Tc1",
"formula_reduced": "Ba4CdTc",
"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-64232",
"created_at": "2022-09-04T14:36:20.118143Z",
"updated_at": "2022-09-04T14:36:20.118167Z",
"structure_string": "Ba4 Cd1 Te1\n1.0\n-0.000000 5.059527 5.059527\n5.059527 0.000000 5.059527\n5.059527 5.059527 0.000000\nBa Cd Te\n4 1 1\ndirect\n0.121440 0.626187 0.626187 Ba\n0.626187 0.626187 0.626187 Ba\n0.626187 0.121440 0.626187 Ba\n0.626187 0.626187 0.121440 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Te\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ba-Cd-Te",
"density": 5.059899666701232,
"density_atomic": 0.023162823675762657,
"volume": 259.0357757754008,
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"formula_full": "Ba4 Cd1 Te1",
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"spacegroup": 216
},
{
"id": "jvasp-66504",
"created_at": "2022-09-04T14:36:06.526253Z",
"updated_at": "2022-09-04T14:36:06.526278Z",
"structure_string": "Ba4 Cd1 W1\n1.0\n0.000000 4.822974 4.822974\n4.822974 -0.000000 4.822974\n4.822974 4.822974 0.000000\nBa Cd W\n4 1 1\ndirect\n0.122688 0.625771 0.625771 Ba\n0.625771 0.625771 0.625771 Ba\n0.625771 0.122688 0.625771 Ba\n0.625771 0.625771 0.122688 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ba-Cd-W",
"density": 6.257750680924993,
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"volume": 224.3751507862381,
"volume_molar": 22.520312351349173,
"formula_full": "Ba4 Cd1 W1",
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"spacegroup": 216
},
{
"id": "jvasp-10187",
"created_at": "2022-09-04T14:37:06.532611Z",
"updated_at": "2022-09-04T14:37:06.532631Z",
"structure_string": "Ba4 Cd4 O8\n1.0\n3.697014 0.000000 0.000000\n-0.000000 6.222203 0.000000\n0.000000 0.000000 12.109988\nBa Cd O\n4 4 8\ndirect\n0.250000 0.394806 0.642532 Ba\n0.749999 0.605194 0.357468 Ba\n0.250000 0.894806 0.857468 Ba\n0.749999 0.105194 0.142532 Ba\n0.749999 0.904388 0.606783 Cd\n0.749999 0.404389 0.893218 Cd\n0.250000 0.095611 0.393218 Cd\n0.250000 0.595611 0.106783 Cd\n0.250000 0.276855 0.982214 O\n0.749999 0.723144 0.017787 O\n0.250000 0.776855 0.517787 O\n0.749999 0.223144 0.482213 O\n0.250000 0.858918 0.251753 O\n0.749999 0.641082 0.751753 O\n0.250000 0.358918 0.248247 O\n0.749999 0.141082 0.748247 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Ba-Cd-O",
"density": 6.717592919792084,
"density_atomic": 0.057435578377191,
"volume": 278.5729760554474,
"volume_molar": 10.485035460862585,
"formula_full": "Ba4 Cd4 O8",
"formula_reduced": "BaCdO2",
"formula_anonymous": "ABC2",
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"spacegroup": 62
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{
"id": "jvasp-87125",
"created_at": "2022-09-04T14:36:12.572300Z",
"updated_at": "2022-09-04T14:36:12.572309Z",
"structure_string": "Ba4 Cd4 S8\n1.0\n4.206779 -0.000000 0.000000\n-0.000000 7.324996 0.000000\n0.000000 0.000000 14.076393\nBa Cd S\n4 4 8\ndirect\n0.750000 0.634187 0.142579 Ba\n0.250000 0.365813 0.857421 Ba\n0.750000 0.134187 0.357421 Ba\n0.250000 0.865814 0.642579 Ba\n0.750000 0.877080 0.891601 Cd\n0.750000 0.377080 0.608398 Cd\n0.250000 0.122920 0.108398 Cd\n0.250000 0.622920 0.391602 Cd\n0.750000 0.742679 0.475366 S\n0.250000 0.257321 0.524633 S\n0.750000 0.242679 0.024633 S\n0.250000 0.757321 0.975366 S\n0.250000 0.897200 0.242304 S\n0.750000 0.602800 0.742304 S\n0.250000 0.397200 0.257696 S\n0.750000 0.102800 0.757696 S\n",
"nsites": 16,
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"elements": [
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"density": 4.806264376854768,
"density_atomic": 0.03688684493761139,
"volume": 433.7589736140789,
"volume_molar": 16.32598496885693,
"formula_full": "Ba4 Cd4 S8",
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"spacegroup": 62
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{
"id": "jvasp-113192",
"created_at": "2022-09-04T14:38:46.877920Z",
"updated_at": "2022-09-04T14:38:46.877944Z",
"structure_string": "Ba4 Ce1 Mn3 O12\n1.0\n5.572066 -0.017523 8.482943\n2.523825 4.967750 8.482943\n-0.028658 -0.017523 10.149258\nBa Ce Mn O\n4 1 3 12\ndirect\n0.282652 0.282652 0.282652 Ba\n0.131081 0.131081 0.131080 Ba\n0.717348 0.717349 0.717347 Ba\n0.868920 0.868920 0.868918 Ba\n0.000000 0.000000 0.000000 Ce\n0.414049 0.414049 0.414048 Mn\n0.585952 0.585952 0.585950 Mn\n0.500000 0.500001 0.499999 Mn\n0.311238 0.776835 0.776833 O\n0.605807 0.605807 0.163399 O\n0.605807 0.163401 0.605806 O\n0.394193 0.394194 0.836599 O\n0.394194 0.836600 0.394192 O\n0.223166 0.223167 0.688762 O\n0.836600 0.394194 0.394192 O\n0.776834 0.311238 0.776833 O\n0.163401 0.605807 0.605806 O\n0.776835 0.776835 0.311236 O\n0.223167 0.688763 0.223165 O\n0.688763 0.223167 0.223165 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ce",
"Mn",
"O"
],
"chemical_system": "Ba-Ce-Mn-O",
"density": 6.137772470773518,
"density_atomic": 0.07065845321162209,
"volume": 283.0517665041434,
"volume_molar": 8.522887901273025,
"formula_full": "Ba4 Ce1 Mn3 O12",
"formula_reduced": "Ba4CeMn3O12",
"formula_anonymous": "AB3C4D12",
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{
"id": "jvasp-98550",
"created_at": "2022-09-04T14:35:40.918655Z",
"updated_at": "2022-09-04T14:35:40.918677Z",
"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",
"nsites": 20,
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"elements": [
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"density": 6.137849383357279,
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"formula_full": "Ba4 Ce1 Mn3 O12",
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{
"id": "jvasp-113040",
"created_at": "2022-09-04T14:38:46.573848Z",
"updated_at": "2022-09-04T14:38:46.573866Z",
"structure_string": "Ba4 Cl4 O4\n1.0\n4.196832 -0.000000 0.000000\n0.000000 7.638458 0.000000\n-0.000000 -0.000000 9.020077\nBa Cl O\n4 4 4\ndirect\n0.250000 0.775525 0.872436 Ba\n0.750000 0.224475 0.127564 Ba\n0.750000 0.724475 0.372436 Ba\n0.250000 0.275525 0.627565 Ba\n0.250000 0.541483 0.160675 Cl\n0.750000 0.458517 0.839326 Cl\n0.750000 0.958517 0.660675 Cl\n0.250000 0.041483 0.339325 Cl\n0.250000 0.602951 0.539878 O\n0.750000 0.397050 0.460123 O\n0.750000 0.897050 0.039877 O\n0.250000 0.102951 0.960123 O\n",
"nsites": 12,
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"elements": [
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"density": 4.3363683467502545,
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"formula_full": "Ba4 Cl4 O4",
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"spacegroup": 62
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{
"id": "jvasp-34769",
"created_at": "2022-09-04T14:37:53.241723Z",
"updated_at": "2022-09-04T14:37:53.241745Z",
"structure_string": "Ba4 Cl8\n1.0\n4.733923 -0.000000 0.000000\n-0.000000 7.875217 0.000000\n0.000000 0.000000 9.497074\nBa Cl\n4 8\ndirect\n0.250000 0.748613 0.619052 Ba\n0.750000 0.251388 0.380947 Ba\n0.250000 0.248612 0.880947 Ba\n0.750000 0.751388 0.119052 Ba\n0.250000 0.530433 0.328487 Cl\n0.750000 0.469567 0.671513 Cl\n0.250000 0.030433 0.171513 Cl\n0.750000 0.969567 0.828486 Cl\n0.750000 0.856353 0.430796 Cl\n0.250000 0.143648 0.569203 Cl\n0.750000 0.356353 0.069203 Cl\n0.250000 0.643648 0.930796 Cl\n",
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"spacegroup": 62
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{
"id": "jvasp-66283",
"created_at": "2022-09-04T14:36:19.466013Z",
"updated_at": "2022-09-04T14:36:19.466033Z",
"structure_string": "Ba4 Co1 Br1\n1.0\n-0.000000 4.957611 4.957611\n4.957611 0.000000 4.957611\n4.957611 4.957611 0.000000\nBa Co Br\n4 1 1\ndirect\n0.123814 0.625395 0.625395 Ba\n0.625395 0.625395 0.625395 Ba\n0.625395 0.123814 0.625395 Ba\n0.625395 0.625395 0.123814 Ba\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Br\n",
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"formula_full": "Ba4 Co1 Br1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
}
]
}