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{
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{
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"structure_string": "Ba4 Ca4 Sm4 Nb4 O24\n1.0\n8.453546 0.000000 0.000000\n0.000000 8.425928 0.000000\n0.000000 0.000000 8.479582\nBa Ca Sm Nb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.253622 0.256102 0.250527 Sm\n0.746378 0.743898 0.250527 Sm\n0.746378 0.256102 0.749473 Sm\n0.253622 0.743898 0.749473 Sm\n0.751283 0.743010 0.748094 Nb\n0.248717 0.256990 0.748094 Nb\n0.248717 0.743010 0.251906 Nb\n0.751283 0.256990 0.251906 Nb\n0.984948 0.224014 0.280148 O\n0.015052 0.775986 0.280148 O\n0.015052 0.224014 0.719852 O\n0.984948 0.775986 0.719852 O\n0.272587 0.981238 0.217124 O\n0.272587 0.018762 0.782875 O\n0.727413 0.018762 0.217124 O\n0.727413 0.981238 0.782875 O\n0.205543 0.299487 0.983001 O\n0.794457 0.299487 0.016999 O\n0.205543 0.700513 0.016999 O\n0.794457 0.700513 0.983001 O\n0.520479 0.304251 0.200614 O\n0.479521 0.695749 0.200614 O\n0.479521 0.304251 0.799386 O\n0.520479 0.695749 0.799386 O\n0.208288 0.516656 0.314159 O\n0.208288 0.483344 0.685841 O\n0.791712 0.483344 0.314159 O\n0.791712 0.516656 0.685841 O\n0.306775 0.209275 0.518773 O\n0.693225 0.209275 0.481227 O\n0.306775 0.790725 0.481227 O\n0.693225 0.790725 0.518773 O\n",
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"formula_full": "Ba4 Ca4 Sm4 Nb4 O24",
"formula_reduced": "BaCaSmNbO6",
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"updated_at": "2021-11-28T01:39:26.511000Z",
"spacegroup": 16
},
{
"id": "mp-1272796",
"created_at": "2022-09-04T14:48:26.140900Z",
"structure_string": "Ba1 La1 Mn1 Ru1 O6\n1.0\n2.887344 2.882967 4.025616\n2.887342 -2.882961 -4.025619\n2.887348 2.905269 -4.073815\nBa La Mn Ru O\n1 1 1 1 6\ndirect\n0.250927 0.999583 0.749488 Ba\n0.750680 0.981488 0.267833 La\n0.502666 0.496007 0.001328 Mn\n0.000995 0.499956 0.499049 Ru\n0.239871 0.548300 0.211830 O\n0.761227 0.402789 0.835983 O\n0.730589 0.529554 0.286726 O\n0.183721 0.982686 0.286727 O\n0.299658 0.539813 0.680519 O\n0.779667 0.019823 0.680518 O\n",
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"elements": [
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],
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"density": 6.480210809708203,
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"volume": 135.35949053750934,
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"formula_full": "Ba1 La1 Mn1 Ru1 O6",
"formula_reduced": "BaLaMnRuO6",
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"energy": -80.65213157000001,
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{
"id": "mp-1223180",
"created_at": "2022-09-04T14:48:16.336257Z",
"structure_string": "La4 Co4 Sb4 Pb4 O24\n1.0\n-5.720430 5.777527 0.002101\n-5.722331 -5.779239 0.003543\n-5.720538 -0.001902 8.097874\nLa Co Sb Pb O\n4 4 4 4 24\ndirect\n0.096087 0.641079 0.751818 La\n0.596063 0.140998 0.751806 La\n0.390952 0.346015 0.251781 La\n0.890926 0.846088 0.251906 La\n0.503239 0.993091 0.502348 Co\n0.243071 0.253285 0.002309 Co\n0.003253 0.493050 0.502379 Co\n0.742987 0.753222 0.002408 Co\n0.252976 0.746956 0.999561 Sb\n0.753148 0.247083 0.999187 Sb\n0.496993 0.502984 0.499360 Sb\n0.997098 0.003051 0.499351 Sb\n0.382684 0.867120 0.253375 Pb\n0.882481 0.366865 0.253343 Pb\n0.117135 0.132543 0.753315 Pb\n0.617069 0.632750 0.753213 Pb\n0.571977 0.581055 0.257480 O\n0.072131 0.081153 0.257505 O\n0.331113 0.822034 0.757551 O\n0.831092 0.321999 0.757417 O\n0.923773 0.897511 0.743464 O\n0.423939 0.397450 0.743402 O\n0.147421 0.673838 0.243510 O\n0.647553 0.174050 0.243353 O\n0.567625 0.765332 0.454239 O\n0.067643 0.265301 0.454306 O\n0.015253 0.317726 0.954243 O\n0.515211 0.817612 0.954334 O\n0.951064 0.740041 0.534585 O\n0.450968 0.239939 0.534620 O\n0.490137 0.200907 0.034588 O\n0.990098 0.701078 0.034530 O\n0.261311 0.990244 0.460816 O\n0.761245 0.490274 0.460672 O\n0.740207 0.511386 0.960639 O\n0.240260 0.011417 0.960780 O\n0.237243 0.529587 0.542675 O\n0.737239 0.029572 0.542582 O\n0.779710 0.987166 0.042672 O\n0.279624 0.487149 0.042578 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 7.728539886362418,
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"volume": 535.2501513218898,
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"formula_full": "La4 Co4 Sb4 Pb4 O24",
"formula_reduced": "LaCoSbPbO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:40:04.849000Z",
"spacegroup": 7
},
{
"id": "mp-1227906",
"created_at": "2022-09-04T14:48:27.144698Z",
"structure_string": "Ba1 La1 Mn1 Sn1 O6\n1.0\n-5.698357 -0.000051 -0.000087\n-0.000086 0.073532 -5.713897\n-2.849259 -4.211697 -2.804075\nBa La Mn Sn O\n1 1 1 1 6\ndirect\n0.752314 0.255850 0.495383 Ba\n0.246817 0.727135 0.506385 La\n0.504204 0.509290 0.991594 Mn\n0.000189 0.999145 0.999629 Sn\n0.761200 0.806993 0.477594 O\n0.235712 0.136470 0.528578 O\n0.283204 0.317759 0.915864 O\n0.230117 0.714797 0.084549 O\n0.800919 0.317766 0.915868 O\n0.685324 0.714794 0.084556 O\n",
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],
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"formula_full": "Ba1 La1 Mn1 Sn1 O6",
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"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:39:08.404000Z",
"spacegroup": 8
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{
"id": "mp-1523210",
"created_at": "2022-09-04T14:48:26.248875Z",
"structure_string": "K1 La1 Fe1 W1 O6\n1.0\n-0.000000 -3.999249 -3.999249\n3.999249 -0.000000 -3.999249\n3.999249 -3.999249 0.000000\nK La Fe W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 -0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 W\n0.745296 0.254704 0.254704 O\n0.254704 0.745296 0.745296 O\n0.745296 0.254704 0.745296 O\n0.254704 0.745296 0.254704 O\n0.745296 0.745296 0.254704 O\n0.254704 0.254704 0.745296 O\n",
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"elements": [
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"formula_full": "K1 La1 Fe1 W1 O6",
"formula_reduced": "KLaFeWO6",
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"spacegroup": 216
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{
"id": "mp-1218213",
"created_at": "2022-09-04T14:48:20.641888Z",
"structure_string": "Sr4 La4 Mn4 Nb4 O24\n1.0\n-5.724955 5.868652 0.000541\n-5.724909 -5.868607 0.000542\n-5.718699 0.000022 8.149893\nSr La Mn Nb O\n4 4 4 4 24\ndirect\n0.398509 0.858341 0.251120 Sr\n0.898504 0.358350 0.251110 Sr\n0.108351 0.148516 0.751108 Sr\n0.608351 0.648513 0.751108 Sr\n0.091706 0.642757 0.754145 La\n0.591703 0.142754 0.754141 La\n0.392750 0.341712 0.254133 La\n0.892748 0.841699 0.254152 La\n0.501442 0.996097 0.501287 Mn\n0.746093 0.751444 0.001290 Mn\n0.001454 0.496081 0.501311 Mn\n0.246085 0.251441 0.001324 Mn\n0.750278 0.248029 0.000860 Nb\n0.250281 0.748036 0.000859 Nb\n0.498033 0.500273 0.500861 Nb\n0.998026 0.000276 0.500864 Nb\n0.261659 0.988713 0.451242 O\n0.761661 0.488716 0.451240 O\n0.738717 0.511660 0.951241 O\n0.238715 0.011661 0.951243 O\n0.237282 0.528878 0.551629 O\n0.737285 0.028878 0.551626 O\n0.778877 0.987280 0.051628 O\n0.278876 0.487278 0.051627 O\n0.574557 0.764558 0.450243 O\n0.074563 0.264558 0.450243 O\n0.014555 0.324557 0.950241 O\n0.514557 0.824560 0.950242 O\n0.941069 0.740846 0.539428 O\n0.441073 0.240841 0.539432 O\n0.490840 0.191069 0.039433 O\n0.990838 0.691071 0.039436 O\n0.935890 0.902117 0.739281 O\n0.435893 0.402120 0.739281 O\n0.152125 0.685892 0.239281 O\n0.652122 0.185891 0.239280 O\n0.554859 0.582407 0.260756 O\n0.054860 0.082407 0.260760 O\n0.332408 0.804862 0.760757 O\n0.832405 0.304857 0.760760 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Sr4 La4 Mn4 Nb4 O24",
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{
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"created_at": "2022-09-04T14:48:27.166986Z",
"structure_string": "La2 Mg2 Mn2 Cr2 O12\n1.0\n5.466013 0.000000 0.000000\n0.000000 5.331636 0.000000\n0.000000 5.298391 7.635781\nLa Mg Mn Cr O\n2 2 2 2 12\ndirect\n0.216115 0.741998 0.250357 La\n0.783885 0.741998 0.750357 La\n0.691873 0.273303 0.251539 Mg\n0.308127 0.273303 0.751539 Mg\n0.251689 0.501102 0.999043 Mn\n0.748311 0.501102 0.499043 Mn\n0.248177 0.999281 0.502103 Cr\n0.751823 0.999281 0.002103 Cr\n0.702436 0.177709 0.745091 O\n0.473696 0.718524 0.051833 O\n0.481067 0.333983 0.444425 O\n0.951165 0.628986 0.057353 O\n0.942567 0.254804 0.443023 O\n0.230691 0.870312 0.755233 O\n0.297564 0.177709 0.245091 O\n0.526304 0.718524 0.551833 O\n0.518933 0.333983 0.944425 O\n0.048835 0.628986 0.557353 O\n0.057433 0.254804 0.943023 O\n0.769309 0.870312 0.255233 O\n",
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"formula_full": "La2 Mg2 Mn2 Cr2 O12",
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{
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"structure_string": "Ba2 Ca2 Nd2 Sb2 O12\n1.0\n5.963137 0.003772 -0.031354\n-0.000968 6.025129 -0.015567\n-0.050121 -0.026700 8.517371\nBa Ca Nd Sb O\n2 2 2 2 12\ndirect\n0.506135 0.530003 0.250018 Ba\n0.493865 0.469997 0.749982 Ba\n0.991182 0.037545 0.254747 Ca\n0.008818 0.962455 0.745253 Ca\n0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.229622 0.188607 0.937726 O\n0.271447 0.693432 0.524522 O\n0.770378 0.811393 0.062274 O\n0.728553 0.306568 0.475478 O\n0.305502 0.733226 0.962754 O\n0.178956 0.220187 0.555557 O\n0.694498 0.266774 0.037246 O\n0.821044 0.779813 0.444443 O\n0.394119 0.003501 0.228651 O\n0.060056 0.439718 0.270045 O\n0.605881 0.996499 0.771349 O\n0.939944 0.560282 0.729955 O\n",
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},
{
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