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{
"id": "jvasp-55441",
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"updated_at": "2022-09-04T14:38:32.906130Z",
"structure_string": "Na2 Mn2 Si4 O12\n1.0\n5.281831 -0.203971 1.148768\n1.378173 6.286364 0.582211\n-0.138286 0.117998 6.459385\nNa Mn Si O\n2 2 4 12\ndirect\n0.749999 0.297654 0.702346 Na\n0.249999 0.702346 0.297653 Na\n0.749999 0.906845 0.093155 Mn\n0.249999 0.093155 0.906845 Mn\n0.746463 0.794863 0.616797 Si\n0.246463 0.616797 0.794863 Si\n0.753536 0.383203 0.205137 Si\n0.253536 0.205137 0.383202 Si\n0.336594 0.040648 0.194882 O\n0.163405 0.805117 0.959352 O\n0.481347 0.348614 0.365015 O\n0.696443 0.622681 0.100161 O\n0.803555 0.899839 0.377319 O\n0.303555 0.377319 0.899839 O\n0.196443 0.100161 0.622681 O\n0.981347 0.365015 0.348614 O\n0.518651 0.651386 0.634985 O\n0.018651 0.634985 0.651386 O\n0.836594 0.194882 0.040648 O\n0.663405 0.959352 0.805117 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:33.650068Z",
"updated_at": "2022-09-04T14:38:33.650100Z",
"structure_string": "Na12 Mn2 O8\n1.0\n3.835110 -6.642604 -0.000000\n3.835110 6.642604 0.000000\n0.000000 0.000000 5.897075\nNa Mn O\n12 2 8\ndirect\n0.923238 0.461619 0.857848 Na\n0.076762 0.538381 0.357849 Na\n0.139665 0.279331 0.025891 Na\n0.860335 0.139665 0.525891 Na\n0.279331 0.139665 0.525891 Na\n0.461619 0.923238 0.357849 Na\n0.720669 0.860335 0.025891 Na\n0.139665 0.860335 0.025891 Na\n0.538381 0.461619 0.857848 Na\n0.538381 0.076762 0.857848 Na\n0.461619 0.538381 0.357849 Na\n0.860335 0.720669 0.525891 Na\n0.666667 0.333333 0.253625 Mn\n0.333333 0.666667 0.753625 Mn\n0.666667 0.333333 0.592930 O\n0.188285 0.811715 0.635981 O\n0.811715 0.623431 0.135982 O\n0.376569 0.188285 0.135982 O\n0.623431 0.811715 0.635981 O\n0.188285 0.376569 0.635981 O\n0.811715 0.188285 0.135982 O\n0.333333 0.666667 0.092930 O\n",
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{
"id": "jvasp-55420",
"created_at": "2022-09-04T14:38:32.704644Z",
"updated_at": "2022-09-04T14:38:32.704667Z",
"structure_string": "Sr4 Al6 W1 O16\n1.0\n7.836829 -0.000000 -2.770738\n-3.918414 6.786893 -2.770738\n0.000000 0.000000 8.312213\nSr Al W O\n4 6 1 16\ndirect\n0.492010 0.492010 0.492010 Sr\n0.507990 0.000000 -0.000000 Sr\n0.000000 0.507990 -0.000000 Sr\n-0.000000 -0.000000 0.507990 Sr\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.500000 0.250000 Al\n0.500000 0.750000 0.250000 Al\n0.750000 0.250000 0.500000 Al\n0.000000 0.000000 0.000000 W\n0.654656 0.317723 0.654655 O\n0.215920 0.000000 -0.000000 O\n0.345344 -0.000000 0.663068 O\n0.784081 0.784080 0.784080 O\n0.000000 0.345344 0.663068 O\n0.336932 0.336932 0.682276 O\n0.000000 0.663068 0.345344 O\n0.345345 0.663068 -0.000000 O\n0.682277 0.336932 0.336932 O\n0.663068 0.345344 -0.000000 O\n0.654656 0.654655 0.317723 O\n0.317724 0.654655 0.654655 O\n0.663068 0.000000 0.345344 O\n0.336932 0.682276 0.336932 O\n0.000000 0.215919 -0.000000 O\n-0.000000 -0.000000 0.215919 O\n",
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{
"id": "jvasp-55419",
"created_at": "2022-09-04T14:38:30.154526Z",
"updated_at": "2022-09-04T14:38:30.154550Z",
"structure_string": "Er4 Mn4 O14\n1.0\n6.058108 -0.000000 3.497651\n2.019370 5.711639 3.497651\n0.000000 0.000000 6.995301\nEr Mn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.500000 0.500001 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 -0.000000 Er\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.500000 0.000001 Mn\n0.670337 0.670338 0.079663 O\n0.079663 0.079663 0.670337 O\n0.670337 0.079663 0.079663 O\n0.329662 0.920338 0.920336 O\n0.375000 0.375001 0.375000 O\n0.670337 0.079663 0.670336 O\n0.079663 0.670338 0.079663 O\n0.329662 0.920338 0.329663 O\n0.329662 0.329663 0.920336 O\n0.920336 0.920338 0.329663 O\n0.920336 0.329663 0.920336 O\n0.079663 0.670338 0.670337 O\n0.624999 0.625000 0.625000 O\n0.920336 0.329663 0.329663 O\n",
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{
"id": "jvasp-55412",
"created_at": "2022-09-04T14:38:30.069069Z",
"updated_at": "2022-09-04T14:38:30.069091Z",
"structure_string": "Ca6 Mn2 Zn2 O12\n1.0\n6.362175 0.010280 -0.206773\n-0.213936 6.358585 -0.206773\n0.009924 0.010280 6.365526\nCa Mn Zn O\n6 2 2 12\ndirect\n0.250000 0.613478 0.886523 Ca\n0.886523 0.250001 0.613479 Ca\n0.386522 0.113478 0.750001 Ca\n0.750000 0.386521 0.113478 Ca\n0.113478 0.749998 0.386522 Ca\n0.613478 0.886521 0.250001 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500001 0.500001 Mn\n0.250000 0.250000 0.250001 Zn\n0.749999 0.749999 0.750002 Zn\n0.713051 0.047528 0.917852 O\n0.213049 0.417851 0.547528 O\n0.952473 0.082149 0.286950 O\n0.082148 0.286950 0.952473 O\n0.286950 0.952471 0.082149 O\n0.917852 0.713049 0.047528 O\n0.047526 0.917850 0.713051 O\n0.452471 0.786950 0.582150 O\n0.582149 0.452472 0.786951 O\n0.786949 0.582149 0.452473 O\n0.547528 0.213050 0.417851 O\n0.417850 0.547527 0.213050 O\n",
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"formula_full": "Ca6 Mn2 Zn2 O12",
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{
"id": "jvasp-55401",
"created_at": "2022-09-04T14:38:29.616509Z",
"updated_at": "2022-09-04T14:38:29.616534Z",
"structure_string": "Mn6 B4 O12\n1.0\n4.669829 -0.000000 0.000000\n-0.000000 5.684841 0.000000\n0.000000 0.000000 8.735194\nMn B O\n6 4 12\ndirect\n0.000000 0.500000 0.810696 Mn\n0.500000 0.000000 0.689303 Mn\n0.000000 0.500000 0.189303 Mn\n0.500000 0.000000 0.310696 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.037599 0.241916 0.500000 B\n0.462401 0.741916 0.000000 B\n0.962402 0.758084 0.500000 B\n0.537599 0.258084 0.000000 B\n0.749041 0.682008 0.000000 O\n0.249041 0.817992 0.500000 O\n0.750960 0.182008 0.500000 O\n0.250959 0.317992 0.000000 O\n0.188280 0.286734 0.635350 O\n0.311720 0.786734 0.135351 O\n0.688280 0.213266 0.864649 O\n0.311720 0.786734 0.864649 O\n0.811721 0.713266 0.364649 O\n0.688280 0.213266 0.135351 O\n0.811721 0.713266 0.635350 O\n0.188280 0.286734 0.364649 O\n",
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{
"id": "jvasp-55397",
"created_at": "2022-09-04T14:38:28.760728Z",
"updated_at": "2022-09-04T14:38:28.760754Z",
"structure_string": "Sr6 Ni2 Pt2 O12\n1.0\n6.707250 0.026011 -0.182319\n-0.188048 6.704664 -0.182319\n0.025193 0.026011 6.709681\nSr Ni Pt O\n6 2 2 12\ndirect\n0.886016 0.250000 0.613983 Sr\n0.386016 0.113983 0.750000 Sr\n0.750000 0.386016 0.113983 Sr\n0.113983 0.749999 0.386017 Sr\n0.613983 0.886016 0.250000 Sr\n0.249999 0.613983 0.886017 Sr\n0.749999 0.749999 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.091155 0.288157 0.963451 O\n0.788157 0.591155 0.463451 O\n0.536548 0.211842 0.408845 O\n0.408844 0.536548 0.211842 O\n0.211842 0.408844 0.536548 O\n0.711842 0.036548 0.908845 O\n0.908844 0.711842 0.036548 O\n0.036548 0.908844 0.711842 O\n0.463451 0.788157 0.591155 O\n0.591155 0.463451 0.788157 O\n0.963451 0.091155 0.288157 O\n0.288157 0.963451 0.091155 O\n",
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"created_at": "2022-09-04T14:37:53.975608Z",
"updated_at": "2022-09-04T14:37:53.975626Z",
"structure_string": "Lu4 Mn4 O14\n1.0\n6.008631 -0.000000 3.469085\n2.002877 5.664992 3.469085\n-0.000000 -0.000000 6.938170\nLu Mn O\n4 4 14\ndirect\n0.499999 0.500001 0.500000 Lu\n0.000000 0.500001 0.500000 Lu\n0.499999 0.000000 0.500000 Lu\n0.499999 0.500001 0.000001 Lu\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.499999 0.000000 0.000000 Mn\n0.000000 0.500001 0.999999 Mn\n0.668430 0.081570 0.081569 O\n0.668430 0.081570 0.668432 O\n0.081570 0.668430 0.081569 O\n0.625000 0.624999 0.625002 O\n0.918431 0.331569 0.331570 O\n0.331569 0.918431 0.331570 O\n0.331569 0.331569 0.918432 O\n0.918431 0.918431 0.331570 O\n0.918431 0.331569 0.918432 O\n0.081570 0.668430 0.668432 O\n0.331569 0.918431 0.918432 O\n0.374999 0.375000 0.375001 O\n0.668431 0.668430 0.081571 O\n0.081570 0.081570 0.668430 O\n",
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{
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"created_at": "2022-09-04T14:36:45.808732Z",
"updated_at": "2022-09-04T14:36:45.808750Z",
"structure_string": "Sm8 Cl12 O2\n1.0\n4.594551 -7.957997 0.000000\n4.594551 7.957997 0.000000\n0.000000 0.000000 6.990743\nSm Cl O\n8 12 2\ndirect\n0.807135 0.192865 0.515333 Sm\n0.614269 0.807134 0.015334 Sm\n0.192865 0.385731 0.015334 Sm\n0.807134 0.614269 0.515333 Sm\n0.385731 0.192865 0.515333 Sm\n0.192865 0.807135 0.015334 Sm\n0.666667 0.333333 0.866013 Sm\n0.333333 0.666667 0.366014 Sm\n0.135726 0.271453 0.414979 Cl\n0.864274 0.728546 0.914978 Cl\n0.271453 0.135726 0.914978 Cl\n0.135726 0.864274 0.414979 Cl\n0.022431 0.511215 0.725823 Cl\n0.511215 0.488784 0.225823 Cl\n0.977569 0.488784 0.225823 Cl\n0.864274 0.135726 0.914978 Cl\n0.488784 0.511215 0.725823 Cl\n0.511215 0.022431 0.225823 Cl\n0.488784 0.977569 0.725823 Cl\n0.728546 0.864274 0.414979 Cl\n0.333333 0.666667 0.021879 O\n0.666667 0.333333 0.521878 O\n",
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"created_at": "2022-09-04T14:38:35.121392Z",
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"structure_string": "Ca4 Al6 W1 O16\n1.0\n7.692025 -0.000000 -2.719542\n-3.846012 6.661488 -2.719542\n0.000000 0.000000 8.158624\nCa Al W O\n4 6 1 16\ndirect\n0.497832 0.497832 0.497832 Ca\n-0.000000 -0.000000 0.502168 Ca\n0.502168 0.000000 0.000000 Ca\n0.000000 0.502168 0.000000 Ca\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.750000 0.250000 Al\n0.750000 0.500000 0.250000 Al\n0.000000 0.000000 0.000000 W\n0.606787 0.305884 0.606787 O\n-0.000000 -0.000000 0.220394 O\n0.300903 0.694116 0.300903 O\n0.779606 0.779607 0.779606 O\n0.694116 0.300903 0.300903 O\n0.000000 0.393213 0.699097 O\n0.699097 -0.000000 0.393213 O\n0.393213 -0.000000 0.699097 O\n0.699097 0.393213 0.000000 O\n0.300903 0.300903 0.694116 O\n0.000000 0.699097 0.393213 O\n0.393213 0.699097 0.000000 O\n0.606787 0.606787 0.305884 O\n0.305884 0.606787 0.606787 O\n0.220394 0.000000 0.000000 O\n0.000000 0.220394 0.000000 O\n",
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"created_at": "2022-09-04T14:38:35.266828Z",
"updated_at": "2022-09-04T14:38:35.266852Z",
"structure_string": "Mg4 Mo6 O16\n1.0\n2.897363 -5.018379 0.000000\n2.897363 5.018379 -0.000000\n0.000000 0.000000 9.956130\nMg Mo O\n4 6 16\ndirect\n0.666667 0.333332 0.008177 Mg\n0.333332 0.666667 0.508177 Mg\n0.666667 0.333332 0.442814 Mg\n0.333332 0.666667 0.942814 Mg\n0.146072 0.853927 0.246334 Mo\n0.853926 0.707853 0.746334 Mo\n0.292146 0.146073 0.746334 Mo\n0.853927 0.146072 0.746334 Mo\n0.707853 0.853926 0.246334 Mo\n0.146073 0.292146 0.246334 Mo\n0.487425 0.974850 0.362550 O\n0.974850 0.487425 0.862550 O\n0.333332 0.666667 0.140483 O\n0.000000 0.000000 0.889121 O\n0.000000 0.000000 0.389121 O\n0.512574 0.025149 0.862550 O\n0.025149 0.512574 0.362550 O\n0.167274 0.334548 0.628752 O\n0.167274 0.832725 0.628752 O\n0.334548 0.167274 0.128752 O\n0.832725 0.665451 0.128752 O\n0.487425 0.512574 0.362550 O\n0.665451 0.832725 0.628752 O\n0.832725 0.167274 0.128752 O\n0.512574 0.487425 0.862550 O\n0.666667 0.333332 0.640483 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 5.327309744822325,
"density_atomic": 0.08980208635639164,
"volume": 289.52556733276225,
"volume_molar": 6.706014308064431,
"formula_full": "Mg4 Mo6 O16",
"formula_reduced": "Mg2Mo3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 3.1699064461538464,
"spacegroup": 186
}
]
}