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{
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{
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{
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"structure_string": "Pr1 Cd2\n1.0\n2.560132 -4.434279 0.000000\n2.560132 4.434279 0.000000\n0.000000 0.000000 3.503320\nPr Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.500000 Cd\n0.666667 0.333333 0.500000 Cd\n",
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{
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"created_at": "2022-09-04T14:44:53.064735Z",
"structure_string": "La12 Mn3 Al4 Se28\n1.0\n10.687037 0.000000 0.000000\n5.334113 11.197084 0.000000\n5.333156 4.134416 10.413689\nLa Mn Al Se\n12 3 4 28\ndirect\n0.374928 0.794708 0.065971 La\n0.368346 0.300575 0.564362 La\n0.765358 0.552712 0.815357 La\n0.764949 0.051672 0.323363 La\n0.861254 0.746785 0.017800 La\n0.865637 0.251326 0.514639 La\n0.626215 0.190344 0.948162 La\n0.632464 0.683487 0.452726 La\n0.230822 0.430428 0.202369 La\n0.236593 0.934480 0.690880 La\n0.136532 0.240339 0.996901 La\n0.137100 0.729913 0.500382 La\n0.999918 0.740205 0.259988 Mn\n0.000201 0.261232 0.738540 Mn\n0.000276 0.001412 0.998571 Mn\n0.331954 0.991585 0.341458 Al\n0.334486 0.491902 0.841808 Al\n0.667616 0.907858 0.757900 Al\n0.665963 0.408320 0.259391 Al\n0.334111 0.678641 0.653344 Se\n0.332698 0.180106 0.154205 Se\n0.664933 0.098512 0.572918 Se\n0.668604 0.593086 0.068562 Se\n0.094706 0.991218 0.489573 Se\n0.099103 0.495451 0.992077 Se\n0.419032 0.799252 0.298189 Se\n0.418042 0.300276 0.796327 Se\n0.486700 0.958807 0.455378 Se\n0.481748 0.462531 0.960949 Se\n0.903711 0.757810 0.756099 Se\n0.903024 0.259460 0.255783 Se\n0.583218 0.952870 0.949714 Se\n0.581673 0.453370 0.450688 Se\n0.514327 0.793417 0.789012 Se\n0.514244 0.291913 0.291049 Se\n0.153490 0.245664 0.514247 Se\n0.145377 0.766346 0.001900 Se\n0.086732 0.953640 0.191367 Se\n0.084300 0.441314 0.711461 Se\n0.768590 0.923985 0.162222 Se\n0.761547 0.407832 0.677576 Se\n0.850839 0.756616 0.484184 Se\n0.853623 0.242997 0.989181 Se\n0.914852 0.056057 0.798833 Se\n0.908449 0.562270 0.289002 Se\n0.231473 0.085525 0.828824 Se\n0.240242 0.591012 0.317505 Se\n",
"nsites": 47,
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"elements": [
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],
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"formula_full": "La12 Mn3 Al4 Se28",
"formula_reduced": "La12Mn3(AlSe7)4",
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"spacegroup": 1
},
{
"id": "mp-22583",
"created_at": "2022-09-04T14:44:59.224536Z",
"structure_string": "K1 In1 P2 S7\n1.0\n5.093434 4.441519 0.000000\n-5.093434 4.441519 0.000000\n0.000000 1.016752 6.445875\nK In P S\n1 1 2 7\ndirect\n0.083148 0.916852 0.500000 K\n0.498926 0.501074 0.000000 In\n0.638316 0.961700 0.086671 P\n0.038300 0.361684 0.913329 P\n0.959433 0.040567 0.000000 S\n0.826260 0.472499 0.752753 S\n0.630745 0.711340 0.291882 S\n0.288660 0.369255 0.708118 S\n0.513840 0.886630 0.830951 S\n0.113370 0.486160 0.169049 S\n0.527501 0.173740 0.247247 S\n",
"nsites": 11,
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"elements": [
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],
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"density_atomic": 0.037717126893877614,
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"formula_full": "K1 In1 P2 S7",
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"formula_anonymous": "ABC2D7",
"energy": -52.70035522,
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"spacegroup": 5
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{
"id": "mp-782053",
"created_at": "2022-09-04T14:43:53.423243Z",
"structure_string": "Sr18 La10 Cl66\n1.0\n11.281381 0.000000 0.000000\n-3.662252 10.708578 0.000000\n-3.716361 -5.162987 20.629190\nSr La Cl\n18 10 66\ndirect\n0.924946 0.248963 0.930933 Sr\n0.319483 0.088331 0.969896 Sr\n0.472299 0.022434 0.193400 Sr\n0.870042 0.269314 0.338394 Sr\n0.244596 0.132019 0.378110 Sr\n0.681349 0.403000 0.538019 Sr\n0.068844 0.244612 0.562022 Sr\n0.760397 0.354425 0.120832 Sr\n0.131096 0.217694 0.157949 Sr\n0.868904 0.782306 0.842051 Sr\n0.239603 0.645575 0.879168 Sr\n0.931156 0.755388 0.437978 Sr\n0.318651 0.597000 0.461981 Sr\n0.755404 0.867981 0.621890 Sr\n0.129958 0.730686 0.661606 Sr\n0.527701 0.977566 0.806600 Sr\n0.680517 0.911669 0.030104 Sr\n0.075054 0.751037 0.069067 Sr\n0.380660 0.043085 0.586019 La\n0.177210 0.140900 0.766124 La\n0.856663 0.351932 0.733407 La\n0.627387 0.457023 0.926830 La\n0.462544 0.540474 0.686580 La\n0.537456 0.459526 0.313420 La\n0.372613 0.542977 0.073170 La\n0.143337 0.648068 0.266593 La\n0.822790 0.859100 0.233876 La\n0.619340 0.956915 0.413981 La\n0.772373 0.139873 0.787442 Cl\n0.944473 0.148935 0.672126 Cl\n0.625309 0.205501 0.918118 Cl\n0.737511 0.046037 0.193730 Cl\n0.156447 0.008491 0.636076 Cl\n0.059463 0.072098 0.876362 Cl\n0.655173 0.187027 0.624078 Cl\n0.444767 0.183990 0.738964 Cl\n0.812777 0.226467 0.475930 Cl\n0.588247 0.119878 0.335290 Cl\n0.477427 0.121693 0.471437 Cl\n0.154954 0.040332 0.486217 Cl\n0.356034 0.293025 0.884315 Cl\n0.886151 0.183990 0.060401 Cl\n0.823910 0.458286 0.857244 Cl\n0.554503 0.105714 0.072644 Cl\n0.947688 0.433415 0.624738 Cl\n0.243596 0.038234 0.093434 Cl\n0.393996 0.303692 0.588075 Cl\n0.977170 0.374476 0.224010 Cl\n0.345032 0.202326 0.262990 Cl\n0.659863 0.314872 0.238066 Cl\n0.035858 0.123500 0.275621 Cl\n0.243830 0.356657 0.707347 Cl\n0.706149 0.502313 0.689779 Cl\n0.079869 0.356973 0.825006 Cl\n0.756773 0.465919 0.408689 Cl\n0.575244 0.566800 0.821004 Cl\n0.447638 0.390926 0.426243 Cl\n0.804434 0.720383 0.970509 Cl\n0.469058 0.614237 0.961953 Cl\n0.123273 0.318167 0.436872 Cl\n0.144710 0.530717 0.981084 Cl\n0.855290 0.469283 0.018916 Cl\n0.876727 0.681833 0.563128 Cl\n0.530942 0.385763 0.038047 Cl\n0.195566 0.279617 0.029491 Cl\n0.552362 0.609074 0.573757 Cl\n0.424756 0.433200 0.178996 Cl\n0.243227 0.534081 0.591311 Cl\n0.920131 0.643027 0.174994 Cl\n0.293851 0.497687 0.310221 Cl\n0.756170 0.643343 0.292653 Cl\n0.964142 0.876500 0.724379 Cl\n0.340137 0.685128 0.761934 Cl\n0.654968 0.797674 0.737010 Cl\n0.022830 0.625524 0.775990 Cl\n0.606004 0.696308 0.411925 Cl\n0.756404 0.961766 0.906566 Cl\n0.052312 0.566585 0.375262 Cl\n0.445497 0.894286 0.927356 Cl\n0.176090 0.541714 0.142756 Cl\n0.113849 0.816010 0.939599 Cl\n0.643966 0.706975 0.115685 Cl\n0.845046 0.959668 0.513783 Cl\n0.522573 0.878306 0.528563 Cl\n0.411753 0.880122 0.664710 Cl\n0.187223 0.773533 0.524070 Cl\n0.555233 0.816010 0.261036 Cl\n0.344827 0.812973 0.375922 Cl\n0.940537 0.927902 0.123638 Cl\n0.843553 0.991509 0.363924 Cl\n0.262489 0.953963 0.806270 Cl\n0.374691 0.794499 0.081882 Cl\n0.055527 0.851065 0.327874 Cl\n0.227627 0.860127 0.212558 Cl\n",
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"elements": [
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{
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"structure_string": "Sr1 Ce1 Mg14\n1.0\n3.533837 -5.594762 0.000000\n3.533837 5.594762 0.000000\n0.000000 0.000000 10.727730\nSr Ce Mg\n1 1 14\ndirect\n0.337267 0.662733 0.500000 Sr\n0.841252 0.158748 0.500000 Ce\n0.832552 0.167448 0.000000 Mg\n0.333886 0.666114 0.000000 Mg\n0.337488 0.169306 0.500000 Mg\n0.336370 0.166885 0.000000 Mg\n0.830694 0.662512 0.500000 Mg\n0.833115 0.663630 0.000000 Mg\n0.160511 0.327152 0.239030 Mg\n0.160511 0.327152 0.760970 Mg\n0.672848 0.839489 0.239030 Mg\n0.672848 0.839489 0.760970 Mg\n0.664614 0.335386 0.250126 Mg\n0.664614 0.335386 0.749874 Mg\n0.160719 0.839281 0.243764 Mg\n0.160719 0.839281 0.756236 Mg\n",
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"formula_full": "Sr1 Ce1 Mg14",
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{
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"structure_string": "Eu1 Mg3\n1.0\n0.000000 3.756841 3.756841\n3.756841 0.000000 3.756841\n3.756841 3.756841 0.000000\nEu Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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"structure_string": "Fe8 I8 N16 O16\n1.0\n7.495856 0.000000 0.000000\n0.000000 13.225660 0.000000\n0.000000 8.564885 12.836114\nFe I N O\n8 8 16 16\ndirect\n0.432358 0.059465 0.379373 Fe\n0.932358 0.940535 0.120627 Fe\n0.567642 0.940535 0.620627 Fe\n0.067642 0.059465 0.879373 Fe\n0.924167 0.569742 0.056239 Fe\n0.424167 0.430258 0.443761 Fe\n0.075833 0.430258 0.943761 Fe\n0.575833 0.569742 0.556239 Fe\n0.731612 0.116746 0.441651 I\n0.231612 0.883254 0.058349 I\n0.268388 0.883254 0.558349 I\n0.768388 0.116746 0.941651 I\n0.773899 0.381043 0.058185 I\n0.273899 0.618957 0.441815 I\n0.226101 0.618957 0.941815 I\n0.726101 0.381043 0.558185 I\n0.291439 0.190816 0.315243 N\n0.791439 0.809184 0.184757 N\n0.708561 0.809184 0.684757 N\n0.208561 0.190816 0.815243 N\n0.494608 0.997161 0.306349 N\n0.994608 0.002839 0.193651 N\n0.505392 0.002839 0.693651 N\n0.005392 0.997161 0.806349 N\n0.775527 0.696623 0.991257 N\n0.275527 0.303377 0.508743 N\n0.224473 0.303377 0.008743 N\n0.724473 0.696623 0.491257 N\n0.979903 0.520069 0.186957 N\n0.479903 0.479931 0.313043 N\n0.020097 0.479931 0.813043 N\n0.520097 0.520069 0.686957 N\n0.215118 0.278085 0.248022 O\n0.715118 0.721915 0.251978 O\n0.784882 0.721915 0.751978 O\n0.284882 0.278085 0.748022 O\n0.524224 0.976307 0.242242 O\n0.024224 0.023693 0.257758 O\n0.475776 0.023693 0.757758 O\n0.975776 0.976307 0.742242 O\n0.675518 0.776115 0.971908 O\n0.175518 0.223885 0.528092 O\n0.324482 0.223885 0.028092 O\n0.824482 0.776115 0.471908 O\n0.982901 0.507266 0.269353 O\n0.482901 0.492734 0.230647 O\n0.017099 0.492734 0.730647 O\n0.517099 0.507266 0.769353 O\n",
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{
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"structure_string": "Cs2 Tm2 Co2 S6\n1.0\n1.963516 -7.787519 0.000000\n1.963516 7.787519 0.000000\n0.000000 0.000000 10.402697\nCs Tm Co S\n2 2 2 6\ndirect\n0.262240 0.737760 0.750000 Cs\n0.737760 0.262240 0.250000 Cs\n0.000000 0.000000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.536367 0.463633 0.750000 Co\n0.463633 0.536367 0.250000 Co\n0.388211 0.611789 0.064341 S\n0.611789 0.388211 0.564341 S\n0.388211 0.611789 0.435659 S\n0.611789 0.388211 0.935659 S\n0.953779 0.046221 0.750000 S\n0.046221 0.953779 0.250000 S\n",
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