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{
"id": "jvasp-55814",
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"structure_string": "K2 Ni1 Pb1 N6 O12\n1.0\n6.452143 0.000000 3.725146\n2.150714 6.083138 3.725146\n0.000000 -0.000000 7.450293\nK Ni Pb N O\n2 1 1 6 12\ndirect\n0.250000 0.250001 0.250000 K\n0.749998 0.750000 0.750001 K\n0.000000 0.000000 0.000000 Ni\n0.499999 0.500000 0.500001 Pb\n0.195756 0.195755 0.804244 N\n0.804244 0.804245 0.195756 N\n0.195754 0.804245 0.195757 N\n0.804245 0.195755 0.804246 N\n0.195754 0.804245 0.804246 N\n0.804245 0.195755 0.195757 N\n0.154894 0.845105 0.359938 O\n0.640062 0.359938 0.845105 O\n0.845103 0.359938 0.154896 O\n0.640062 0.154894 0.359938 O\n0.359937 0.154894 0.845106 O\n0.359936 0.640063 0.154896 O\n0.845103 0.640063 0.359939 O\n0.640062 0.845105 0.154895 O\n0.154894 0.359938 0.640062 O\n0.154895 0.640063 0.845104 O\n0.359936 0.845105 0.640063 O\n0.845105 0.154894 0.640063 O\n",
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{
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"structure_string": "Li4 Mn2 Si4 O12\n1.0\n2.906680 4.870972 0.135227\n-2.906680 4.870972 -0.135227\n-0.168183 0.000000 9.269872\nLi Mn Si O\n4 2 4 12\ndirect\n0.598965 0.718746 0.880243 Li\n0.281254 0.401035 0.380243 Li\n0.718747 0.598964 0.619756 Li\n0.401035 0.281253 0.119756 Li\n0.252131 0.252130 0.750000 Mn\n0.747870 0.747869 0.250000 Mn\n0.136671 0.796773 0.632413 Si\n0.203227 0.863329 0.132413 Si\n0.796773 0.136670 0.867587 Si\n0.863329 0.203226 0.367587 Si\n0.761217 0.513087 0.417011 O\n0.486913 0.238782 0.917011 O\n0.000000 0.000000 0.000000 O\n0.120122 0.120122 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.368149 0.851449 0.704766 O\n0.513087 0.761217 0.082989 O\n0.238783 0.486912 0.582989 O\n0.148550 0.631851 0.204766 O\n0.851450 0.368148 0.795234 O\n0.879878 0.879877 0.750000 O\n0.631852 0.148550 0.295234 O\n",
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{
"id": "jvasp-46773",
"created_at": "2022-09-04T14:38:08.436064Z",
"updated_at": "2022-09-04T14:38:08.436092Z",
"structure_string": "Li4 Ni2 C4 O12\n1.0\n5.099380 -0.001468 0.001677\n-2.507786 5.464775 0.012254\n-0.002523 -0.018636 7.848949\nLi Ni C O\n4 2 4 12\ndirect\n0.691409 0.315479 0.057543 Li\n0.815031 0.193154 0.557555 Li\n0.191361 0.815458 0.442203 Li\n0.315004 0.693096 0.942235 Li\n0.503207 0.504317 0.499884 Ni\n0.003208 0.004306 -0.000116 Ni\n0.277568 0.126737 0.735135 C\n0.228857 0.381869 0.235133 C\n0.777561 0.626731 0.764625 C\n0.728824 0.881865 0.264621 C\n0.907641 0.655105 0.910132 O\n0.598733 0.853477 0.410128 O\n0.896149 0.598283 0.624518 O\n0.519628 0.615909 0.753311 O\n0.486796 0.392706 0.246448 O\n0.019629 0.115907 0.746455 O\n0.098785 0.353506 0.089622 O\n0.407656 0.155119 0.589626 O\n0.396154 0.098290 0.875243 O\n0.610241 0.910312 0.124513 O\n0.110249 0.410296 0.375238 O\n0.986772 0.892710 0.253303 O\n",
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{
"id": "jvasp-46766",
"created_at": "2022-09-04T14:38:07.706079Z",
"updated_at": "2022-09-04T14:38:07.706108Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n-1.773814 1.582198 4.543495\n-7.532286 -0.360497 0.185043\n0.499184 -7.524367 -0.185044\nLi Mn Si O\n4 2 4 12\ndirect\n0.496756 0.795957 0.584946 Li\n0.250000 0.794785 0.794784 Li\n0.003246 0.584947 0.795958 Li\n0.750001 0.221340 0.221341 Li\n0.750001 0.960680 0.960680 Mn\n0.250000 0.184274 0.184274 Mn\n0.858210 0.777501 0.368567 Si\n0.353054 0.616120 0.198899 Si\n0.641791 0.368566 0.777501 Si\n0.146947 0.198899 0.616120 Si\n0.832807 0.217570 0.978015 O\n0.295112 0.363124 0.702477 O\n0.374194 0.400929 0.166419 O\n0.808319 0.276807 0.625440 O\n0.204889 0.702477 0.363124 O\n0.667194 0.978015 0.217570 O\n0.691682 0.625440 0.276807 O\n0.138648 0.752208 -0.003753 O\n0.878207 0.792528 0.585826 O\n0.125806 0.166419 0.400929 O\n0.621795 0.585825 0.792528 O\n0.361352 -0.003753 0.752207 O\n",
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{
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"created_at": "2022-09-04T14:38:08.391716Z",
"updated_at": "2022-09-04T14:38:08.391734Z",
"structure_string": "Lu6 Ta2 O14\n1.0\n5.177823 3.602651 -0.000000\n-5.177823 3.602651 -0.000000\n0.000000 0.000000 7.358315\nLu Ta O\n6 2 14\ndirect\n0.054916 0.515332 0.250000 Lu\n0.484667 0.945084 0.750000 Lu\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.945084 0.484667 0.750000 Lu\n0.515332 0.054916 0.250000 Lu\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.827686 0.565087 0.461590 O\n0.434913 0.172314 0.961590 O\n0.434913 0.172314 0.538409 O\n0.827686 0.565087 0.038410 O\n0.409123 0.409123 0.250000 O\n0.590877 0.590877 0.750000 O\n0.565087 0.827686 0.038410 O\n0.172314 0.434913 0.961590 O\n0.565087 0.827686 0.461590 O\n0.845332 0.111937 0.750000 O\n0.111937 0.845332 0.750000 O\n0.154668 0.888062 0.250000 O\n0.172314 0.434913 0.538409 O\n0.888062 0.154668 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:38:14.294938Z",
"updated_at": "2022-09-04T14:38:14.294958Z",
"structure_string": "Na4 Ga2 Ni2 F14\n1.0\n6.229914 -0.000000 3.535107\n2.145124 6.029702 3.476688\n-0.014883 -0.005197 7.283267\nNa Ga Ni F\n4 2 2 14\ndirect\n0.499999 0.500000 0.000001 Na\n0.000000 0.000000 0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500001 Na\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500001 Ga\n0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.500001 Ni\n0.814955 0.945906 0.822643 F\n0.410727 0.318638 0.859909 F\n0.416496 0.945906 0.822643 F\n0.250000 0.888019 0.611981 F\n0.685044 0.677358 0.554095 F\n0.583503 0.054094 0.177359 F\n0.185044 0.054094 0.177359 F\n0.910727 0.359907 0.818640 F\n0.083503 0.677358 0.554094 F\n0.916496 0.322641 0.445907 F\n0.589272 0.681361 0.140093 F\n0.750000 0.111980 0.388021 F\n0.314956 0.322641 0.445907 F\n0.089273 0.640092 0.181362 F\n",
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{
"id": "jvasp-52550",
"created_at": "2022-09-04T14:38:12.857652Z",
"updated_at": "2022-09-04T14:38:12.857680Z",
"structure_string": "Sm6 Ta2 O14\n1.0\n5.377973 3.839210 0.000000\n-5.377973 3.839210 0.000000\n0.000000 0.000000 7.611757\nSm Ta O\n6 2 14\ndirect\n0.001159 0.463805 0.491616 Sm\n0.536195 0.998841 0.508384 Sm\n0.469055 0.469055 0.750000 Sm\n0.530945 0.530945 0.250000 Sm\n0.998841 0.536195 0.991616 Sm\n0.463805 0.001159 0.008384 Sm\n0.001502 0.001502 0.250000 Ta\n0.998498 0.998498 0.750000 Ta\n0.305002 0.051658 0.291098 O\n0.948342 0.694998 0.708902 O\n0.629513 0.370487 0.000000 O\n0.919927 0.676723 0.273699 O\n0.323277 0.080073 0.726301 O\n0.080073 0.323277 0.773699 O\n0.051658 0.305002 0.208902 O\n0.370487 0.629513 0.500000 O\n0.694998 0.948342 0.791099 O\n0.637264 0.362736 0.500000 O\n0.362736 0.637264 0.000000 O\n0.062670 0.937330 0.000000 O\n0.676723 0.919927 0.226301 O\n0.937330 0.062670 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:38:13.870995Z",
"structure_string": "Mo6 O16\n1.0\n2.987804 -5.353174 -0.107298\n2.619433 5.353174 -1.441199\n2.241433 5.307494 8.116426\nMo O\n6 16\ndirect\n0.764682 0.777479 0.272253 Mo\n0.773502 0.226496 0.801035 Mo\n0.222520 0.235316 0.272254 Mo\n0.777480 0.764682 0.727743 Mo\n0.235317 0.222517 0.727744 Mo\n0.226498 0.773501 0.198967 Mo\n0.856154 0.143844 0.636848 O\n0.143847 0.856152 0.363156 O\n0.397886 0.602112 0.642284 O\n0.148397 0.388663 0.355999 O\n0.611335 0.851602 0.355998 O\n0.388661 0.148395 0.644000 O\n0.851603 0.611337 0.644000 O\n0.119139 0.354524 0.864543 O\n0.880857 0.645470 0.135457 O\n0.632792 0.367206 0.869132 O\n0.354529 0.119141 0.135457 O\n0.105317 0.894681 0.876631 O\n0.894681 0.105317 0.123368 O\n0.645473 0.880859 0.864543 O\n0.602109 0.397889 0.357713 O\n0.367207 0.632791 0.130868 O\n",
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{
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"updated_at": "2022-09-04T14:38:09.049885Z",
"structure_string": "Tm4 Mn4 O14\n1.0\n-0.000000 4.930425 4.930425\n4.930425 0.000000 4.930425\n4.930425 4.930425 0.000000\nTm Mn O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.919560 0.330441 0.919560 O\n0.625001 0.625001 0.625001 O\n0.330441 0.330441 0.919560 O\n0.919560 0.919560 0.330441 O\n0.330441 0.919560 0.330441 O\n0.080441 0.669560 0.080441 O\n0.080441 0.080441 0.669560 O\n0.375000 0.375000 0.375000 O\n0.669560 0.669560 0.080441 O\n0.080441 0.669560 0.669560 O\n0.919560 0.330441 0.330441 O\n0.669560 0.080441 0.080441 O\n0.669560 0.080441 0.669560 O\n0.330441 0.919560 0.919560 O\n",
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{
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"created_at": "2022-09-04T14:38:08.168449Z",
"updated_at": "2022-09-04T14:38:08.168475Z",
"structure_string": "Lu4 Ti4 O14\n1.0\n6.131594 -0.000000 3.540077\n2.043865 5.780923 3.540077\n0.000000 0.000000 7.080155\nLu Ti O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 -0.000000 0.500000 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.084012 0.665988 0.084011 O\n0.665988 0.084011 0.665989 O\n0.665988 0.084011 0.084012 O\n0.625000 0.625000 0.625000 O\n0.915988 0.334011 0.334012 O\n0.334012 0.915988 0.334011 O\n0.334011 0.334011 0.915988 O\n0.915989 0.915988 0.334012 O\n0.915988 0.334011 0.915989 O\n0.084012 0.665988 0.665988 O\n0.334012 0.915988 0.915989 O\n0.375000 0.375000 0.375000 O\n0.665989 0.665988 0.084012 O\n0.084011 0.084011 0.665988 O\n",
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{
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"created_at": "2022-09-04T14:38:13.287403Z",
"updated_at": "2022-09-04T14:38:13.287434Z",
"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n0.000000 5.286901 -0.240196\n6.404150 0.000000 0.000000\n0.000000 -0.011710 -8.766140\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.840932 0.525623 0.176037 Na\n0.159067 0.025623 0.823964 Na\n0.231978 0.238258 0.328207 Cr\n0.768021 0.738258 0.671794 Cr\n0.294134 0.744296 0.433239 As\n0.705866 0.244296 0.566762 As\n0.372276 0.253605 0.065098 C\n0.627724 0.753605 0.934903 C\n0.482040 0.764710 0.814209 O\n0.774869 0.452659 0.683181 O\n0.787243 0.040266 0.679772 O\n0.112591 0.755367 0.599606 O\n0.390314 0.236160 0.525579 O\n0.609686 0.736160 0.474421 O\n0.517960 0.264710 0.185791 O\n0.212757 0.540266 0.320229 O\n0.225130 0.952659 0.316820 O\n0.869320 0.744911 0.887284 O\n0.130680 0.244911 0.112717 O\n0.548803 0.746293 0.069035 O\n0.887409 0.255367 0.400394 O\n0.451197 0.246293 0.930966 O\n",
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{
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"created_at": "2022-09-04T14:36:42.871840Z",
"updated_at": "2022-09-04T14:36:42.871867Z",
"structure_string": "La4 Pt4 O14\n1.0\n-5.298778 5.298778 -0.000000\n5.298778 -0.000000 5.298778\n5.298778 5.298778 0.000000\nLa Pt O\n4 4 14\ndirect\n0.625000 0.750000 0.125000 La\n0.125000 0.250000 0.125000 La\n0.125000 0.750000 0.125000 La\n0.125000 0.250000 0.625000 La\n0.625000 0.250000 0.125000 Pt\n0.625000 0.250000 0.625000 Pt\n0.625000 0.750000 0.625000 Pt\n0.125000 0.750000 0.625000 Pt\n0.957427 0.914853 0.542574 O\n0.542574 0.085147 0.957427 O\n0.957427 0.500000 0.957427 O\n0.250000 0.500000 0.250000 O\n0.542574 0.500000 0.542574 O\n0.292574 0.000000 0.707427 O\n0.292574 0.000000 0.292574 O\n0.707427 0.000000 0.707427 O\n0.000000 0.000000 0.000000 O\n0.542574 0.500000 0.957427 O\n0.707427 0.414853 0.292574 O\n0.707427 0.000000 0.292574 O\n0.957427 0.500000 0.542574 O\n0.292574 0.585147 0.707427 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"La",
"Pt",
"O"
],
"chemical_system": "La-O-Pt",
"density": 8.705675238947284,
"density_atomic": 0.07393762763355034,
"volume": 297.5480916027817,
"volume_molar": 8.14489313864239,
"formula_full": "La4 Pt4 O14",
"formula_reduced": "La2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.653807027272727,
"spacegroup": 227
}
]
}