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{
"id": "jvasp-120525",
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"structure_string": "La4 V2 Fe2 O12\n1.0\n5.447325 0.000050 0.000519\n0.000036 7.732548 0.002223\n-0.000768 0.001789 5.484872\nLa V Fe O\n4 2 2 12\ndirect\n0.522256 0.250685 0.503931 La\n0.022334 0.249304 0.996311 La\n0.477738 0.749313 0.496064 La\n0.977673 0.750700 0.003687 La\n0.000006 -0.000000 0.499999 V\n0.499994 0.499999 -0.000000 V\n0.000001 0.500000 0.500000 Fe\n0.499999 0.000000 0.000001 Fe\n0.723082 0.966822 0.276242 O\n0.223083 0.533262 0.223756 O\n0.724420 0.533121 0.275861 O\n0.224391 0.966819 0.224089 O\n0.275587 0.466876 0.724137 O\n0.493680 0.249523 0.063081 O\n0.506325 0.750479 0.936919 O\n0.006207 0.749524 0.562981 O\n0.776919 0.466741 0.776243 O\n0.993793 0.250477 0.437021 O\n0.775608 0.033182 0.775912 O\n0.276915 0.033178 0.723758 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:51.099731Z",
"updated_at": "2022-09-04T14:38:51.099765Z",
"structure_string": "K1 U2 Sb1 Se8\n1.0\n6.874206 0.012557 1.064741\n-2.505567 6.401328 1.064741\n0.026465 0.038855 7.415028\nK U Sb Se\n1 2 1 8\ndirect\n0.117791 0.117791 0.529416 K\n0.495224 -0.004069 0.016550 U\n-0.004070 0.495224 0.016550 U\n0.582066 0.582066 0.665592 Sb\n0.063904 0.809134 0.234820 Se\n0.809134 0.063905 0.234820 Se\n0.781334 0.781334 0.893804 Se\n0.269343 0.269343 0.898009 Se\n0.574799 0.314664 0.239494 Se\n0.314664 0.574799 0.239494 Se\n0.812435 0.320349 0.732464 Se\n0.320349 0.812435 0.732464 Se\n",
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{
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"created_at": "2022-09-04T14:38:45.025291Z",
"updated_at": "2022-09-04T14:38:45.025309Z",
"structure_string": "K1 Mg3 Al1 Si3 O11 F1\n1.0\n5.280604 -0.004683 -0.537238\n-2.711294 4.600493 -0.425587\n-0.015260 -0.027790 10.067217\nK Mg Al Si O F\n1 3 1 3 11 1\ndirect\n0.939084 0.942736 0.826880 K\n0.449441 0.450769 0.341916 Mg\n0.784421 0.116985 0.344639 Mg\n0.115076 0.773897 0.340657 Mg\n0.529006 0.202894 0.619399 Al\n0.204313 0.541301 0.622181 Si\n0.355617 0.688611 0.063578 Si\n0.688346 0.354345 0.063802 Si\n0.489814 0.491043 0.002694 O\n0.453046 0.467489 0.681268 O\n0.899533 0.324434 0.674678 O\n0.311627 0.877798 0.679721 O\n0.749133 0.410386 0.227082 O\n0.152725 0.489383 0.453882 O\n-0.000176 0.511397 0.002222 O\n0.512333 0.002067 0.004349 O\n0.087504 0.081129 0.243614 O\n0.474483 0.145652 0.439644 O\n0.413815 0.740481 0.226962 O\n0.810857 0.807203 0.440827 F\n",
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{
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"created_at": "2022-09-04T14:38:28.618026Z",
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"structure_string": "Mn2 Co2 O8\n1.0\n1.428310 2.463990 0.000000\n-2.848443 4.923211 0.000000\n0.000000 0.000000 8.857774\nMn Co O\n2 2 8\ndirect\n0.998617 0.500803 0.999887 Mn\n0.501383 0.249196 0.499887 Mn\n0.501013 0.749303 0.500104 Co\n0.998988 0.000697 0.000104 Co\n0.662410 0.837016 0.105317 O\n0.330225 0.669484 0.892612 O\n0.164177 0.585700 0.394567 O\n0.837591 0.912983 0.605317 O\n0.169776 0.080515 0.392612 O\n0.666647 0.332308 0.107513 O\n0.335823 0.164299 0.894567 O\n0.833354 0.417692 0.607512 O\n",
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{
"id": "jvasp-120530",
"created_at": "2022-09-04T14:38:52.559506Z",
"updated_at": "2022-09-04T14:38:52.559530Z",
"structure_string": "K4 Ag6 Sb6 S14\n1.0\n13.237749 0.061329 0.000000\n-10.137585 8.512997 0.000000\n-0.000000 -0.000000 6.810045\nK Ag Sb S\n4 6 6 14\ndirect\n0.485759 0.899512 0.686601 K\n0.899511 0.485759 0.686601 K\n0.514241 0.100489 0.186602 K\n0.100489 0.514242 0.186602 K\n0.682068 0.682068 0.366343 Ag\n0.317932 0.317932 0.866342 Ag\n0.403384 0.585998 0.629420 Ag\n0.585998 0.403384 0.629420 Ag\n0.596616 0.414002 0.129420 Ag\n0.414002 0.596616 0.129420 Ag\n0.152652 0.152652 0.330905 Sb\n0.761034 0.017485 0.188371 Sb\n0.847348 0.847348 0.830904 Sb\n0.238966 0.982515 0.688371 Sb\n0.982515 0.238966 0.688371 Sb\n0.017485 0.761035 0.188371 Sb\n0.696105 0.846947 0.613984 S\n0.846946 0.696106 0.613984 S\n0.477537 0.823536 0.195821 S\n0.823536 0.477538 0.195821 S\n0.522463 0.176464 0.695821 S\n0.176464 0.522463 0.695821 S\n0.801832 0.183643 0.928816 S\n0.198169 0.816358 0.428817 S\n0.816358 0.198169 0.428817 S\n0.385031 0.385031 0.518231 S\n0.614969 0.614969 0.018231 S\n0.153054 0.303895 0.113984 S\n0.183642 0.801832 0.928816 S\n0.303895 0.153054 0.113984 S\n",
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{
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"created_at": "2022-09-04T14:38:51.151627Z",
"updated_at": "2022-09-04T14:38:51.151646Z",
"structure_string": "Fe2 Cu10 Sb4 S13\n1.0\n8.453567 -0.013714 -2.996545\n-4.223451 7.322940 -2.996545\n0.007937 0.013714 8.968948\nFe Cu Sb S\n2 10 4 13\ndirect\n0.777124 0.777124 -0.000000 Fe\n0.222877 0.222877 -0.000000 Fe\n0.500000 0.748987 0.248986 Cu\n0.251014 0.500000 0.751013 Cu\n0.750001 0.250000 0.500000 Cu\n0.748987 0.500000 0.248986 Cu\n0.500000 0.251013 0.751013 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.776900 0.776900 Cu\n0.776901 0.000000 0.776901 Cu\n0.000000 0.223099 0.223099 Cu\n0.223100 0.000000 0.223099 Cu\n0.548365 0.995046 -0.000001 Sb\n0.995047 0.548365 -0.000000 Sb\n0.451636 0.451635 0.446681 Sb\n0.004954 0.004954 0.553319 Sb\n0.233259 0.750260 0.751555 S\n0.000000 0.000000 0.000000 S\n0.521766 0.521765 0.771732 S\n0.766742 0.518296 0.517001 S\n0.518297 0.766741 0.517001 S\n0.750034 0.750034 0.228268 S\n0.001294 0.249739 0.482999 S\n0.249739 0.001294 0.482999 S\n0.249966 0.478235 -0.000000 S\n0.998707 0.481704 0.248445 S\n0.750261 0.233259 0.751555 S\n0.478235 0.249966 -0.000000 S\n0.481704 0.998706 0.248445 S\n",
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"structure_string": "Dy4 Cd1 S7\n1.0\n6.402156 -0.007401 1.665971\n5.262708 3.645760 1.665971\n0.048754 0.015207 11.586641\nDy Cd S\n4 1 7\ndirect\n0.700558 0.700558 0.190856 Dy\n0.314893 0.314895 0.790993 Dy\n0.006576 0.006576 0.002489 Dy\n0.110720 0.110721 0.571620 Dy\n0.882434 0.882435 0.419370 Cd\n0.735243 0.735244 0.646077 S\n0.254235 0.254236 0.349027 S\n0.345890 0.345890 0.047200 S\n0.666116 0.666118 0.945378 S\n0.040896 0.040896 0.219840 S\n0.964900 0.964902 0.788257 S\n0.477535 0.477536 0.528893 S\n",
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{
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"created_at": "2022-09-04T14:38:53.051098Z",
"updated_at": "2022-09-04T14:38:53.051134Z",
"structure_string": "Er2 Mn3 Sb3 O14\n1.0\n6.238309 -0.021754 3.398148\n1.978289 5.916362 3.398148\n-0.023640 -0.016960 7.211651\nEr Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.000000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.414885 0.833007 0.327696 O\n0.822955 0.433422 0.907778 O\n0.405195 0.405195 0.354722 O\n0.830509 0.830509 0.939732 O\n0.166993 0.585115 0.672304 O\n0.566579 0.177045 0.092222 O\n0.169491 0.169492 0.060268 O\n0.177045 0.566579 0.092222 O\n0.594805 0.594805 0.645278 O\n0.433422 0.822955 0.907778 O\n0.116695 0.116695 0.628871 O\n0.883305 0.883305 0.371129 O\n0.585115 0.166993 0.672304 O\n0.833007 0.414886 0.327696 O\n",
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{
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"updated_at": "2022-09-04T14:38:52.612290Z",
"structure_string": "Be8 Cr2 Mo2\n1.0\n4.332127 -0.000000 0.000000\n-2.166063 3.751732 0.000000\n-0.000000 -0.000000 7.082005\nBe Cr Mo\n8 2 2\ndirect\n0.000000 0.000000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.830042 0.169958 0.259719 Be\n0.830043 0.660082 0.259719 Be\n0.339918 0.169958 0.259719 Be\n0.169959 0.830041 0.740282 Be\n0.169959 0.339918 0.740282 Be\n0.660083 0.830041 0.740282 Be\n0.333334 0.666666 0.439581 Cr\n0.666667 0.333333 0.560420 Cr\n0.666667 0.333333 0.933374 Mo\n0.333334 0.666666 0.066627 Mo\n",
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{
"id": "jvasp-12054",
"created_at": "2022-09-04T14:35:45.266225Z",
"updated_at": "2022-09-04T14:35:45.266240Z",
"structure_string": "Mn3 Co1 O8\n1.0\n1.622464 -2.508041 -4.889388\n4.732270 1.397228 -2.503535\n0.000000 -2.987083 4.889388\nMn Co O\n3 1 8\ndirect\n-0.000000 0.000000 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.500000 -0.000000 0.499999 Mn\n0.000000 0.000000 0.000000 Co\n0.260771 0.212433 0.236602 O\n0.261381 0.215855 0.738618 O\n0.763397 0.212432 0.236602 O\n0.763397 0.212432 0.739228 O\n0.236602 0.787567 0.260771 O\n0.236601 0.787567 0.763397 O\n0.738618 0.784145 0.261381 O\n0.739228 0.787567 0.763397 O\n",
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"created_at": "2022-09-04T14:38:53.123337Z",
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"structure_string": "Ca4 Al4 Si2 O14\n1.0\n7.711531 -0.000000 0.000000\n0.000000 5.060937 0.036702\n0.000000 0.047295 7.734089\nCa Al Si O\n4 4 2 14\ndirect\n0.346740 0.520894 0.927763 Ca\n0.846739 0.479106 0.072237 Ca\n0.666197 0.503547 0.602350 Ca\n0.166197 0.496453 0.397650 Ca\n0.500323 0.002088 0.256138 Al\n0.000323 0.997912 0.743861 Al\n0.141611 0.962739 0.105803 Al\n0.641611 0.037261 0.894197 Al\n0.854939 0.947431 0.393094 Si\n0.354939 0.052568 0.606905 Si\n0.641853 0.696518 0.888125 O\n0.141853 0.303481 0.111874 O\n0.165071 0.191282 0.643657 O\n0.665071 0.808718 0.356343 O\n0.832777 0.199130 0.821298 O\n0.332777 0.800869 0.178702 O\n0.982946 0.819324 0.245694 O\n0.592827 0.194227 0.090649 O\n0.917935 0.797314 0.574938 O\n0.417935 0.202686 0.425062 O\n0.856780 0.265921 0.396544 O\n0.482946 0.180676 0.754306 O\n0.092827 0.805773 0.909351 O\n0.356780 0.734079 0.603456 O\n",
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"volume_molar": 7.573578057589178,
"formula_full": "Ca4 Al4 Si2 O14",
"formula_reduced": "Ca2Al2SiO7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.0127591283333337,
"spacegroup": 4
}
]
}