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{
"id": "jvasp-46077",
"created_at": "2022-09-04T14:38:17.155828Z",
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"structure_string": "Dy4 Bi4 O14\n1.0\n-0.000000 5.450907 5.450907\n5.450907 0.000000 5.450907\n5.450907 5.450907 -0.000000\nDy Bi O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.500000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.894991 0.355010 0.894991 O\n0.625000 0.625000 0.625000 O\n0.894991 0.894991 0.355010 O\n0.355010 0.355010 0.894991 O\n0.355010 0.894991 0.355010 O\n0.644991 0.105010 0.644991 O\n0.105010 0.644991 0.105010 O\n0.105010 0.105010 0.644991 O\n0.644991 0.644991 0.105010 O\n0.105010 0.644991 0.644991 O\n0.894991 0.355010 0.355010 O\n0.644991 0.105010 0.105010 O\n0.375000 0.375000 0.375000 O\n0.355010 0.894991 0.894991 O\n",
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{
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"created_at": "2022-09-04T14:38:17.000243Z",
"updated_at": "2022-09-04T14:38:17.000263Z",
"structure_string": "Li3 Fe5 Co2 O12\n1.0\n4.969008 0.063323 -0.013631\n2.525005 4.280117 0.013631\n-0.858518 1.481257 9.389582\nLi Fe Co O\n3 5 2 12\ndirect\n0.326022 0.841296 0.993571 Li\n0.841294 0.326024 0.506429 Li\n0.921644 0.921646 0.750000 Li\n0.077771 0.077771 0.250000 Fe\n0.008713 0.518865 0.989977 Fe\n0.518863 0.008715 0.510023 Fe\n0.418542 0.418542 0.250000 Fe\n0.575684 0.575686 0.750000 Fe\n0.251016 0.251018 0.750000 Co\n0.751685 0.751685 0.250000 Co\n0.962050 0.234089 0.864739 O\n0.605311 0.854764 0.864287 O\n0.782526 0.045748 0.362668 O\n0.465993 0.714494 0.357994 O\n0.234088 0.962051 0.635261 O\n0.126897 0.362884 0.356823 O\n0.045747 0.782526 0.137332 O\n0.291295 0.533108 0.863897 O\n0.362883 0.126898 0.143177 O\n0.714494 0.465994 0.142006 O\n0.533107 0.291297 0.636103 O\n0.854762 0.605313 0.635713 O\n",
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"formula_full": "Li3 Fe5 Co2 O12",
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{
"id": "jvasp-49210",
"created_at": "2022-09-04T14:38:30.177100Z",
"updated_at": "2022-09-04T14:38:30.177116Z",
"structure_string": "Na12 Mn2 Te8\n1.0\n5.009161 -8.676121 -0.000000\n5.009161 8.676121 0.000000\n0.000000 0.000000 7.672733\nNa Mn Te\n12 2 8\ndirect\n0.298519 0.149260 0.456600 Na\n0.946908 0.473454 0.129114 Na\n0.473454 0.946908 0.629114 Na\n0.526546 0.053092 0.129114 Na\n0.526546 0.473454 0.129114 Na\n0.053092 0.526546 0.629114 Na\n0.473454 0.526546 0.629114 Na\n0.850740 0.149260 0.456600 Na\n0.850740 0.701481 0.456600 Na\n0.149260 0.298519 0.956599 Na\n0.149260 0.850740 0.956599 Na\n0.701481 0.850740 0.956599 Na\n0.666667 0.333333 0.748130 Mn\n0.333333 0.666667 0.248130 Mn\n0.815276 0.184724 0.858523 Te\n0.666667 0.333333 0.392457 Te\n0.333333 0.666667 0.892457 Te\n0.369449 0.184724 0.858523 Te\n0.184724 0.815276 0.358523 Te\n0.184724 0.369449 0.358523 Te\n0.815276 0.630551 0.858523 Te\n0.630551 0.815276 0.358523 Te\n",
"nsites": 22,
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"density": 3.502149053156555,
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"volume": 666.9152865635771,
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"formula_full": "Na12 Mn2 Te8",
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{
"id": "jvasp-47618",
"created_at": "2022-09-04T14:38:10.434839Z",
"updated_at": "2022-09-04T14:38:10.434871Z",
"structure_string": "Mg10 Fe1 O11\n1.0\n5.158598 0.012187 0.007894\n-0.878010 6.600924 0.005769\n-1.723951 -2.249025 6.026118\nMg Fe O\n10 1 11\ndirect\n0.955045 0.090099 0.820103 Mg\n0.044956 0.909900 0.179897 Mg\n0.409188 0.180961 0.640257 Mg\n0.861929 0.271196 0.452682 Mg\n0.772652 0.450955 0.090908 Mg\n0.320967 0.362173 0.272203 Mg\n0.679034 0.637826 0.727797 Mg\n0.227349 0.549044 0.909092 Mg\n0.590813 0.819038 0.359743 Mg\n0.138071 0.728803 0.547318 Mg\n0.500000 0.000000 -0.000000 Fe\n0.545740 0.909842 0.683464 O\n0.907171 0.180418 0.135718 O\n0.000000 -0.000000 0.500000 O\n0.818027 0.364109 0.773186 O\n0.454260 0.090157 0.316536 O\n0.364336 0.271699 0.955863 O\n0.727480 0.546245 0.409194 O\n0.635664 0.728300 0.044136 O\n0.272521 0.453754 0.590806 O\n0.092829 0.819581 0.864282 O\n0.181973 0.635890 0.226813 O\n",
"nsites": 22,
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"elements": [
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"density": 3.838538583356722,
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:38:17.393105Z",
"updated_at": "2022-09-04T14:38:17.393122Z",
"structure_string": "Dy6 Mn2 B14\n1.0\n3.447039 0.000000 0.000000\n-1.723520 7.862317 -0.000000\n0.000000 0.000000 9.290135\nDy Mn B\n6 2 14\ndirect\n0.104167 0.208333 0.939310 Dy\n0.895833 0.791667 0.439310 Dy\n0.104167 0.208333 0.560689 Dy\n0.759057 0.518114 0.750000 Dy\n0.240943 0.481886 0.250000 Dy\n0.895833 0.791667 0.060689 Dy\n0.946042 0.892083 0.750000 Mn\n0.053958 0.107917 0.250000 Mn\n0.630045 0.260090 0.347192 B\n0.369955 0.739910 0.652807 B\n0.272775 0.545549 0.532820 B\n0.460466 0.920932 0.250000 B\n0.272775 0.545549 0.967179 B\n0.630045 0.260090 0.152808 B\n0.369955 0.739910 0.847192 B\n0.478203 0.956405 0.598328 B\n0.521798 0.043595 0.401672 B\n0.521798 0.043595 0.098328 B\n0.478203 0.956405 0.901671 B\n0.539534 0.079068 0.750000 B\n0.727226 0.454451 0.032821 B\n0.727226 0.454451 0.467179 B\n",
"nsites": 22,
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"elements": [
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"density": 8.153228904313268,
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"volume": 251.77857556108174,
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"formula_full": "Dy6 Mn2 B14",
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{
"id": "jvasp-34417",
"created_at": "2022-09-04T14:38:16.511390Z",
"updated_at": "2022-09-04T14:38:16.511409Z",
"structure_string": "Ba3 Si6 N4 O9\n1.0\n3.654241 -6.329331 0.000000\n3.654241 6.329331 -0.000000\n0.000000 -0.000000 6.838524\nBa Si N O\n3 6 4 9\ndirect\n0.333333 0.666667 0.690989 Ba\n0.000000 0.000000 0.557118 Ba\n0.666667 0.333333 0.748311 Ba\n0.926992 0.378098 0.256657 Si\n0.213534 0.253143 0.043941 Si\n0.746857 0.960391 0.043941 Si\n0.039609 0.786466 0.043941 Si\n0.451106 0.073008 0.256657 Si\n0.621902 0.548894 0.256657 Si\n0.868854 0.575194 0.192895 N\n0.706339 0.131146 0.192895 N\n0.424806 0.293661 0.192895 N\n0.000000 0.000000 0.094666 N\n0.118718 0.411432 0.102669 O\n0.292714 0.881282 0.102669 O\n0.280068 0.287498 0.815846 O\n0.712501 0.992570 0.815846 O\n0.390838 0.013827 0.483586 O\n0.007430 0.719931 0.815846 O\n0.986173 0.377012 0.483586 O\n0.622987 0.609161 0.483586 O\n0.588568 0.707286 0.102669 O\n",
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"elements": [
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],
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"density_atomic": 0.06954650591459337,
"volume": 316.3350870138194,
"volume_molar": 8.659156460563947,
"formula_full": "Ba3 Si6 N4 O9",
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{
"id": "jvasp-52464",
"created_at": "2022-09-04T14:38:17.359643Z",
"updated_at": "2022-09-04T14:38:17.359666Z",
"structure_string": "Ce4 Sm4 O14\n1.0\n-5.507076 5.507076 0.000000\n5.507076 0.000000 5.507076\n5.507076 5.507076 0.000000\nCe Sm O\n4 4 14\ndirect\n0.125000 0.250000 0.125000 Ce\n0.625001 0.750001 0.125000 Ce\n0.125000 0.750001 0.125000 Ce\n0.125000 0.250000 0.625001 Ce\n0.625001 0.250000 0.125000 Sm\n0.625001 0.250000 0.625001 Sm\n0.625001 0.750001 0.625001 Sm\n0.125000 0.750001 0.625001 Sm\n0.224913 0.000000 0.775087 O\n0.750001 0.500000 0.750001 O\n0.474914 0.500000 0.474914 O\n0.474914 0.949827 0.025087 O\n0.025087 0.500000 0.025087 O\n0.025087 0.050174 0.474914 O\n0.224913 0.000000 0.224913 O\n0.500000 0.000000 0.500000 O\n0.775087 0.550174 0.224913 O\n0.025087 0.500000 0.474914 O\n0.775087 0.000000 0.775087 O\n0.775087 0.000000 0.224913 O\n0.474914 0.500000 0.025087 O\n0.224913 0.449827 0.775087 O\n",
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"elements": [
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"density": 6.889479430643183,
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"volume": 334.0359470111954,
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"formula_full": "Ce4 Sm4 O14",
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"spacegroup": 227
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{
"id": "jvasp-45308",
"created_at": "2022-09-04T14:38:28.962715Z",
"updated_at": "2022-09-04T14:38:28.962744Z",
"structure_string": "Ag2 Hg6 Sb2 O12\n1.0\n7.035411 -0.014655 0.303364\n0.289933 7.029450 0.303364\n-0.015303 -0.014655 7.041931\nAg Hg Sb O\n2 6 2 12\ndirect\n0.750000 0.749999 0.749999 Ag\n0.250000 0.250000 0.250000 Ag\n0.908864 0.249999 0.591135 Hg\n0.591136 0.908863 0.249999 Hg\n0.250000 0.591135 0.908863 Hg\n0.408864 0.091135 0.750000 Hg\n0.750000 0.408863 0.091136 Hg\n0.091136 0.750000 0.408863 Hg\n0.500000 0.499999 0.499999 Sb\n0.000000 0.000000 0.000000 Sb\n0.004745 0.288255 0.991581 O\n0.788255 0.504744 0.491580 O\n0.508419 0.211744 0.495254 O\n0.495255 0.508418 0.211744 O\n0.211745 0.495254 0.508418 O\n0.711745 0.008418 0.995254 O\n0.995254 0.711744 0.008418 O\n0.008419 0.995254 0.711744 O\n0.491581 0.788255 0.504744 O\n0.504745 0.491580 0.788255 O\n0.991581 0.004744 0.288255 O\n0.288255 0.991581 0.004744 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Ag2 Hg6 Sb2 O12",
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},
{
"id": "jvasp-24279",
"created_at": "2022-09-04T14:38:18.091445Z",
"updated_at": "2022-09-04T14:38:18.091456Z",
"structure_string": "Ni4 Hg4 S2 F12\n1.0\n6.607200 0.000000 3.814668\n2.202399 6.229328 3.814668\n0.000000 0.000000 7.629338\nNi Hg S F\n4 4 2 12\ndirect\n-0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.625000 0.625000 0.625000 S\n0.375000 0.375000 0.375000 S\n0.312634 0.312635 0.937366 F\n0.937366 0.312635 0.312635 F\n0.937366 0.312635 0.937366 F\n0.312635 0.937366 0.312635 F\n0.062634 0.687366 0.062635 F\n0.062634 0.687366 0.687366 F\n0.687366 0.687366 0.062635 F\n0.687366 0.062635 0.687366 F\n0.312635 0.937366 0.937366 F\n0.687366 0.062635 0.062635 F\n0.062634 0.062635 0.687366 F\n0.937366 0.937366 0.312635 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.0292411315570025,
"density_atomic": 0.07006113571613695,
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{
"id": "jvasp-59102",
"created_at": "2022-09-04T14:38:28.160444Z",
"updated_at": "2022-09-04T14:38:28.160474Z",
"structure_string": "Bi6 Sb2 O14\n1.0\n-6.644866 0.090740 -0.016936\n1.492935 6.737757 0.019422\n-0.053857 -2.185052 -7.397677\nBi Sb O\n6 2 14\ndirect\n0.525687 0.006902 0.745594 Bi\n0.474314 0.993099 0.254407 Bi\n0.261926 0.516167 0.880282 Bi\n0.738075 0.483835 0.119719 Bi\n0.741013 0.516394 0.623265 Bi\n0.258987 0.483607 0.376736 Bi\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.890797 0.695365 0.384290 O\n0.109203 0.304636 0.615711 O\n0.093441 0.307398 0.037638 O\n0.906560 0.692603 0.962363 O\n0.467920 0.653477 0.640485 O\n0.532080 0.346524 0.359517 O\n0.282170 0.951253 0.949508 O\n0.274836 0.927050 0.517455 O\n0.717831 0.048748 0.050493 O\n0.906527 0.929437 0.732025 O\n0.538952 0.372076 0.821869 O\n0.461049 0.627925 0.178132 O\n0.725164 0.072951 0.482547 O\n0.093474 0.070564 0.267976 O\n",
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"density": 8.610433970022356,
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"volume": 331.9742066384394,
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"formula_full": "Bi6 Sb2 O14",
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"spacegroup": 2
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{
"id": "jvasp-45257",
"created_at": "2022-09-04T14:38:10.792235Z",
"updated_at": "2022-09-04T14:38:10.792260Z",
"structure_string": "Sr6 Cd2 Pt2 O12\n1.0\n6.831430 0.035789 -0.047679\n-0.048262 6.831354 -0.047679\n0.035351 0.035789 6.831505\nSr Cd Pt O\n6 2 2 12\ndirect\n0.750000 0.386512 0.113488 Sr\n0.113488 0.750000 0.386512 Sr\n0.386512 0.113488 0.750000 Sr\n0.886512 0.250000 0.613488 Sr\n0.250000 0.613488 0.886513 Sr\n0.613488 0.886512 0.250000 Sr\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.948161 0.082960 0.285402 O\n0.582960 0.448161 0.785402 O\n0.214599 0.417040 0.551839 O\n0.551839 0.214599 0.417040 O\n0.417040 0.551839 0.214599 O\n0.917040 0.714598 0.051839 O\n0.051839 0.917040 0.714599 O\n0.714598 0.051839 0.917040 O\n0.785402 0.582960 0.448161 O\n0.448161 0.785401 0.582960 O\n0.285402 0.948160 0.082960 O\n0.082960 0.285401 0.948161 O\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-59101",
"created_at": "2022-09-04T14:38:27.644121Z",
"updated_at": "2022-09-04T14:38:27.644156Z",
"structure_string": "Bi8 O14\n1.0\n-6.782835 0.060272 -0.011738\n1.384500 6.798298 0.013542\n-0.104748 -2.330998 -7.567048\nBi O\n8 14\ndirect\n0.000000 -0.000000 0.500000 Bi\n0.471350 0.998462 0.255190 Bi\n0.528651 0.001538 0.744811 Bi\n0.000000 0.000000 0.000000 Bi\n0.262916 0.521605 0.882565 Bi\n0.737085 0.478395 0.117436 Bi\n0.729901 0.493685 0.616902 Bi\n0.270100 0.506314 0.383098 Bi\n0.896708 0.675636 0.372687 O\n0.103293 0.324364 0.627313 O\n0.086183 0.324754 0.035920 O\n0.913818 0.675246 0.964080 O\n0.468598 0.650502 0.640135 O\n0.531402 0.349497 0.359866 O\n0.295011 0.944548 0.945070 O\n0.287001 0.913669 0.516287 O\n0.704990 0.055452 0.054931 O\n0.885178 0.909874 0.726865 O\n0.535428 0.368276 0.817306 O\n0.464573 0.631724 0.182695 O\n0.713000 0.086331 0.483714 O\n0.114823 0.090126 0.273135 O\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 9.010646064597285,
"density_atomic": 0.06296932291160272,
"volume": 349.3764738567053,
"volume_molar": 9.563610471806996,
"formula_full": "Bi8 O14",
"formula_reduced": "Bi4O7",
"formula_anonymous": "A4B7",
"energy_above_hull": 2.1373537909090907,
"spacegroup": 2
}
]
}