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{
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"results": [
{
"id": "mp-571548",
"created_at": "2022-09-04T14:45:53.301118Z",
"structure_string": "Sb4 H64 C16 N8 Cl20\n1.0\n8.747045 0.000000 0.000000\n0.000000 12.144754 0.000000\n0.000000 0.000000 14.970612\nSb H C N Cl\n4 64 16 8 20\ndirect\n0.303596 0.750000 0.904123 Sb\n0.803596 0.750000 0.595877 Sb\n0.196404 0.250000 0.404123 Sb\n0.696404 0.250000 0.095877 Sb\n0.456757 0.588998 0.183896 H\n0.126264 0.118682 0.067605 H\n0.365643 0.407120 0.145416 H\n0.100601 0.415322 0.183006 H\n0.657467 0.503828 0.939414 H\n0.657467 0.996172 0.939414 H\n0.267623 0.640462 0.164226 H\n0.074436 0.518903 0.097942 H\n0.767623 0.640462 0.335774 H\n0.543243 0.088998 0.816104 H\n0.574436 0.981097 0.402058 H\n0.199176 0.044771 0.754312 H\n0.232377 0.359538 0.664226 H\n0.699176 0.044771 0.745688 H\n0.865643 0.407120 0.354584 H\n0.842533 0.003828 0.439414 H\n0.157467 0.503828 0.560586 H\n0.873736 0.881318 0.932395 H\n0.634357 0.907120 0.854584 H\n0.732377 0.359538 0.835774 H\n0.626264 0.118682 0.432395 H\n0.842533 0.496172 0.439414 H\n0.574436 0.518903 0.402058 H\n0.043243 0.411002 0.683896 H\n0.456757 0.911002 0.183896 H\n0.267623 0.859538 0.164226 H\n0.232377 0.140462 0.664226 H\n0.600601 0.415322 0.316994 H\n0.865643 0.092880 0.354584 H\n0.543243 0.411002 0.816104 H\n0.899399 0.584678 0.816994 H\n0.399399 0.584678 0.683006 H\n0.300824 0.544771 0.254312 H\n0.157467 0.996172 0.560586 H\n0.342533 0.003828 0.060586 H\n0.365643 0.092880 0.145416 H\n0.800824 0.955229 0.245688 H\n0.634357 0.592880 0.854584 H\n0.134357 0.592880 0.645416 H\n0.767623 0.859538 0.335774 H\n0.956757 0.911002 0.316104 H\n0.199176 0.455229 0.754312 H\n0.043243 0.088998 0.683896 H\n0.699176 0.455229 0.745688 H\n0.425564 0.018903 0.597942 H\n0.342533 0.496172 0.060586 H\n0.732377 0.140462 0.835774 H\n0.134357 0.907120 0.645416 H\n0.925564 0.481097 0.902058 H\n0.425564 0.481097 0.597942 H\n0.300824 0.955229 0.254312 H\n0.800824 0.544771 0.245688 H\n0.373736 0.618682 0.567605 H\n0.956757 0.588998 0.316104 H\n0.100601 0.084678 0.183006 H\n0.074436 0.981097 0.097942 H\n0.925564 0.018903 0.902058 H\n0.399399 0.915322 0.683006 H\n0.126264 0.381318 0.067605 H\n0.873736 0.618682 0.932395 H\n0.600601 0.084678 0.316994 H\n0.626264 0.381318 0.432395 H\n0.373736 0.881318 0.567605 H\n0.899399 0.915322 0.816994 H\n0.639422 0.445912 0.381973 C\n0.139422 0.054088 0.118027 C\n0.860578 0.554088 0.881973 C\n0.665327 0.069468 0.813314 C\n0.360578 0.554088 0.618027 C\n0.334673 0.569468 0.186686 C\n0.165327 0.430532 0.686686 C\n0.834673 0.569468 0.313314 C\n0.360578 0.945912 0.618027 C\n0.639422 0.054088 0.381973 C\n0.834673 0.930532 0.313314 C\n0.165327 0.069468 0.686686 C\n0.860578 0.945912 0.881973 C\n0.334673 0.930532 0.186686 C\n0.139422 0.445912 0.118027 C\n0.665327 0.430532 0.813314 C\n0.195714 0.523823 0.624439 N\n0.804286 0.023823 0.375561 N\n0.304286 0.023823 0.124439 N\n0.695714 0.976177 0.875561 N\n0.804286 0.476177 0.375561 N\n0.304286 0.476177 0.124439 N\n0.695714 0.523823 0.875561 N\n0.195714 0.976177 0.624439 N\n0.438111 0.250000 0.216867 Cl\n0.690502 0.031840 0.089255 Cl\n0.061889 0.750000 0.716867 Cl\n0.600988 0.750000 0.475220 Cl\n0.561889 0.750000 0.783133 Cl\n0.690502 0.468160 0.089255 Cl\n0.507015 0.750000 0.014995 Cl\n0.007015 0.750000 0.485005 Cl\n0.938111 0.250000 0.283133 Cl\n0.309498 0.968160 0.910745 Cl\n0.190502 0.468160 0.410745 Cl\n0.100988 0.750000 0.024780 Cl\n0.190502 0.031840 0.410745 Cl\n0.992985 0.250000 0.514995 Cl\n0.309498 0.531840 0.910745 Cl\n0.809498 0.531840 0.589255 Cl\n0.492985 0.250000 0.985005 Cl\n0.809498 0.968160 0.589255 Cl\n0.399012 0.250000 0.524780 Cl\n0.899012 0.250000 0.975220 Cl\n",
"nsites": 112,
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"elements": [
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],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.6339074188407083,
"density_atomic": 0.07042524797460471,
"volume": 1590.3387381807604,
"volume_molar": 8.551110479826184,
"formula_full": "Sb4 H64 C16 N8 Cl20",
"formula_reduced": "SbH16C4N2Cl5",
"formula_anonymous": "AB2C4D5E16",
"energy": -547.56330683,
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"updated_at": "2021-11-28T01:37:13.591000Z",
"spacegroup": 62
},
{
"id": "mp-1035545",
"created_at": "2022-09-04T14:45:20.710387Z",
"structure_string": "Li1 La1 Mg14 O16\n1.0\n8.698013 0.000000 -0.000000\n0.000000 8.702872 0.000000\n0.000000 0.000000 4.371561\nLi La Mg O\n1 1 14 16\ndirect\n0.000000 0.000000 -0.000000 Li\n0.000000 0.500000 -0.000000 La\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.225652 0.500000 Mg\n0.000000 0.774348 0.500000 Mg\n0.500000 0.244959 0.500000 Mg\n0.500000 0.755041 0.500000 Mg\n0.246108 0.000000 0.500000 Mg\n0.267242 0.500000 0.500000 Mg\n0.753892 0.000000 0.500000 Mg\n0.732758 0.500000 0.500000 Mg\n0.254835 0.235159 0.000000 Mg\n0.254835 0.764841 -0.000000 Mg\n0.745165 0.235159 0.000000 Mg\n0.745165 0.764841 0.000000 Mg\n0.263424 0.000000 0.000000 O\n0.269899 0.500000 0.000000 O\n0.736576 0.000000 -0.000000 O\n0.730101 0.500000 -0.000000 O\n0.249058 0.251916 0.500000 O\n0.249058 0.748084 0.500000 O\n0.750942 0.251916 0.500000 O\n0.750942 0.748084 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.232355 -0.000000 O\n0.000000 0.767645 -0.000000 O\n0.500000 0.248885 -0.000000 O\n0.500000 0.751115 -0.000000 O\n",
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"elements": [
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],
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"density": 3.7238858355996385,
"density_atomic": 0.09670096031921056,
"volume": 330.91708597688967,
"volume_molar": 6.2275914738807865,
"formula_full": "Li1 La1 Mg14 O16",
"formula_reduced": "LiLaMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -203.38624028,
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"updated_at": "2021-11-28T01:37:05.959000Z",
"spacegroup": 47
},
{
"id": "mp-1234333",
"created_at": "2022-09-04T14:45:58.911999Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.907529 -0.143954 0.198985\n0.153008 10.067044 1.881445\n0.260639 0.170293 11.219503\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.529729 0.261115 0.839347 Mg\n0.005818 0.589337 0.175879 Au\n0.992363 0.024082 0.006153 Au\n0.075178 0.433324 0.823551 Au\n0.023665 0.972208 0.499618 Au\n0.751757 0.853746 0.278925 Se\n0.172944 0.755649 0.901971 Se\n0.845940 0.297751 0.102212 Se\n0.098858 0.140111 0.704672 Se\n0.444709 0.459140 0.683474 Cl\n0.684502 0.483038 0.321713 Cl\n0.283332 0.165470 0.430596 Cl\n0.763375 0.779607 0.559056 Cl\n0.693962 0.955304 0.138588 O\n0.741329 0.345685 0.951396 O\n0.026965 0.755673 0.247377 O\n0.102841 0.187733 0.077110 O\n0.079823 0.424482 0.103289 O\n0.904099 0.862334 0.940813 O\n0.288813 0.684149 0.046010 O\n0.767571 0.159456 0.743814 O\n0.958178 0.973542 0.324051 O\n0.946762 0.648344 0.868521 O\n0.245757 0.104570 0.853823 O\n0.099511 0.977899 0.675662 O\n",
"nsites": 25,
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"elements": [
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],
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"density": 4.39445100814426,
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"formula_full": "Mg1 Au4 Se4 Cl4 O12",
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"updated_at": "2021-11-28T01:37:08.641000Z",
"spacegroup": 1
},
{
"id": "mp-860890",
"created_at": "2022-09-04T14:46:19.025511Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000007 0.000000 5.069540\n9.395890 -0.000014 -0.000014\n-0.000010 6.423005 0.000000\nLi Mn P O\n4 4 4 16\ndirect\n0.000027 0.000007 0.000001 Li\n0.000028 0.000007 0.500001 Li\n0.500024 0.499994 0.000001 Li\n0.500025 0.499994 0.500002 Li\n0.026458 0.647495 0.749989 Mn\n0.526537 0.852488 0.250008 Mn\n0.473240 0.147449 0.750029 Mn\n0.973255 0.352543 0.249968 Mn\n0.461117 0.180317 0.250004 P\n0.961117 0.319686 0.749997 P\n0.038934 0.680289 0.250000 P\n0.538926 0.819713 0.750000 P\n0.762605 0.150746 0.249999 O\n0.262608 0.349255 0.750003 O\n0.737450 0.650724 0.250003 O\n0.237449 0.849282 0.749999 O\n0.899470 0.156037 0.750001 O\n0.399473 0.343965 0.249999 O\n0.600526 0.656057 0.749997 O\n0.100531 0.843946 0.250002 O\n0.330764 0.111702 0.055264 O\n0.330763 0.111704 0.444742 O\n0.830762 0.388299 0.944737 O\n0.830766 0.388298 0.555257 O\n0.169282 0.611679 0.055257 O\n0.169287 0.611680 0.444741 O\n0.669289 0.888322 0.555264 O\n0.669288 0.888323 0.944736 O\n",
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"volume": 305.94597070708556,
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
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{
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"structure_string": "Dy2 B2 O6\n1.0\n2.056676 -3.379498 0.000000\n2.056676 3.379498 0.000000\n0.000000 0.000000 8.671067\nDy B O\n2 2 6\ndirect\n0.052462 0.052462 0.000000 Dy\n0.052462 0.052462 0.500000 Dy\n0.501869 0.758455 0.250000 B\n0.758455 0.501869 0.750000 B\n0.333568 0.674862 0.103573 O\n0.333568 0.674862 0.396427 O\n0.892411 0.957574 0.250000 O\n0.674862 0.333568 0.603573 O\n0.674862 0.333568 0.896427 O\n0.957574 0.892411 0.750000 O\n",
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"formula_full": "Dy2 B2 O6",
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"spacegroup": 40
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{
"id": "mp-22939",
"created_at": "2022-09-04T14:45:20.511385Z",
"structure_string": "Bi2 Cl2 O2\n1.0\n3.913872 0.000000 0.000000\n0.000000 3.913872 0.000000\n0.000000 0.000000 7.827791\nBi Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.837016 Bi\n0.500000 0.000000 0.162984 Bi\n0.500000 0.000000 0.661477 Cl\n0.000000 0.500000 0.338523 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"formula_full": "Bi2 Cl2 O2",
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"spacegroup": 129
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{
"id": "mp-555929",
"created_at": "2022-09-04T14:45:21.588939Z",
"structure_string": "Sr4 Mn2 Mo2 O12\n1.0\n-0.000034 5.733394 -0.010930\n-0.000019 -0.003447 8.098454\n5.762629 -0.000034 -0.000014\nSr Mn Mo O\n4 2 2 12\ndirect\n0.494387 0.249541 0.531114 Sr\n0.005612 0.250459 0.031114 Sr\n0.994388 0.749541 0.968886 Sr\n0.505613 0.750459 0.468887 Sr\n0.999995 0.500000 0.499996 Mn\n0.500003 0.999995 0.999998 Mn\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.768498 0.534760 0.203686 O\n0.231502 0.465241 0.796315 O\n0.268436 0.034778 0.296406 O\n0.731564 0.965223 0.703595 O\n0.568348 0.264023 0.984652 O\n0.931659 0.236127 0.484650 O\n0.068342 0.763874 0.515351 O\n0.431653 0.735978 0.015348 O\n0.299192 0.462919 0.270229 O\n0.799274 0.962903 0.229839 O\n0.200726 0.037098 0.770161 O\n0.700808 0.537082 0.729771 O\n",
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"formula_full": "Sr4 Mn2 Mo2 O12",
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{
"id": "mp-760762",
"created_at": "2022-09-04T14:45:30.640387Z",
"structure_string": "Nb4 O4 F12\n1.0\n5.515248 0.000000 0.000000\n0.000000 5.586133 0.000000\n0.000000 0.000000 9.631394\nNb O F\n4 4 12\ndirect\n0.125357 0.919652 0.360963 Nb\n0.374643 0.080348 0.860963 Nb\n0.874643 0.419652 0.139037 Nb\n0.625357 0.580348 0.639037 Nb\n0.552751 0.896501 0.741657 O\n0.947249 0.103499 0.241657 O\n0.447249 0.396501 0.758343 O\n0.052751 0.603499 0.258343 O\n0.862737 0.804069 0.493836 F\n0.300418 0.833168 0.989863 F\n0.072178 0.051092 0.769495 F\n0.427822 0.948908 0.269495 F\n0.199582 0.166832 0.489863 F\n0.637263 0.195931 0.993836 F\n0.137263 0.304069 0.006164 F\n0.699582 0.333168 0.510137 F\n0.927822 0.551092 0.730505 F\n0.572178 0.448908 0.230505 F\n0.800418 0.666832 0.010137 F\n0.362737 0.695931 0.506164 F\n",
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{
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{
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"structure_string": "Li12 V4 Si4 C4 O28\n1.0\n-0.000061 6.486829 0.000565\n0.395827 0.000877 10.113198\n8.387450 -0.000051 0.373105\nLi V Si C O\n12 4 4 4 28\ndirect\n0.250002 0.387560 0.108717 Li\n0.249960 0.887078 0.108704 Li\n0.750025 0.112924 0.891205 Li\n0.749911 0.613273 0.891135 Li\n0.036178 0.122240 0.291867 Li\n0.036712 0.621731 0.292073 Li\n0.463349 0.122012 0.292126 Li\n0.463403 0.621736 0.292037 Li\n0.536318 0.377473 0.707851 Li\n0.536410 0.877571 0.707952 Li\n0.963621 0.377532 0.707779 Li\n0.963584 0.877537 0.707982 Li\n0.749987 0.903247 0.319905 V\n0.250064 0.596605 0.680077 V\n0.750002 0.403364 0.319804 V\n0.249902 0.096683 0.680330 V\n0.250059 0.357012 0.420487 Si\n0.249997 0.857074 0.420485 Si\n0.749938 0.142904 0.579571 Si\n0.750071 0.642592 0.579628 Si\n0.750142 0.350228 0.029619 C\n0.749966 0.849960 0.029894 C\n0.250002 0.150348 0.970188 C\n0.249985 0.650170 0.970119 C\n0.250154 0.183409 0.114843 O\n0.249984 0.682979 0.114908 O\n0.749951 0.316675 0.885162 O\n0.749941 0.817051 0.885107 O\n0.749699 0.473070 0.064644 O\n0.749951 0.972737 0.065467 O\n0.249956 0.027534 0.934763 O\n0.249996 0.527410 0.934412 O\n0.750786 0.260288 0.151209 O\n0.750018 0.759823 0.151049 O\n0.249892 0.240371 0.848851 O\n0.249987 0.740357 0.849042 O\n0.249817 0.193773 0.449313 O\n0.249987 0.693879 0.449585 O\n0.750049 0.306115 0.550983 O\n0.750016 0.805788 0.550372 O\n0.749852 0.081724 0.405222 O\n0.750009 0.581140 0.405453 O\n0.250074 0.418424 0.594732 O\n0.250003 0.918144 0.594842 O\n0.055978 0.410495 0.304755 O\n0.055783 0.910061 0.304750 O\n0.444380 0.410196 0.304814 O\n0.444203 0.910002 0.304752 O\n0.555695 0.090043 0.695325 O\n0.555824 0.589870 0.695385 O\n0.944160 0.089941 0.695315 O\n0.944265 0.589847 0.695408 O\n",
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"formula_full": "Li12 V4 Si4 C4 O28",
"formula_reduced": "Li3VSiCO7",
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{
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"created_at": "2022-09-04T14:46:25.121675Z",
"structure_string": "Cs2 Cl2 O4\n1.0\n3.384185 -3.422146 0.000000\n3.384185 3.422146 0.000000\n0.000000 0.000000 8.573595\nCs Cl O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.975824 0.024176 0.750000 Cl\n0.024176 0.975824 0.250000 Cl\n0.651239 0.965008 0.750000 O\n0.034992 0.348761 0.750000 O\n0.965008 0.651239 0.250000 O\n0.348761 0.034992 0.250000 O\n",
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"formula_full": "Cs2 Cl2 O4",
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{
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"created_at": "2022-09-04T14:47:08.625188Z",
"structure_string": "Er4 Ni2 Ru2 O12\n1.0\n5.691229 0.000000 0.000000\n0.000000 5.274673 0.000000\n0.000000 5.210516 7.658195\nEr Ni Ru O\n4 2 2 12\ndirect\n0.077055 0.721278 0.753368 Er\n0.922945 0.278722 0.246632 Er\n0.577055 0.278722 0.746632 Er\n0.422945 0.721278 0.253368 Er\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.450354 0.882007 0.746800 O\n0.549646 0.117993 0.253200 O\n0.950354 0.117993 0.753200 O\n0.049646 0.882007 0.246800 O\n0.802044 0.749788 0.568328 O\n0.197956 0.250212 0.431672 O\n0.302044 0.250212 0.931672 O\n0.697956 0.749788 0.068328 O\n0.311955 0.629417 0.558728 O\n0.688045 0.370583 0.441272 O\n0.811955 0.370583 0.941272 O\n0.188045 0.629417 0.058728 O\n",
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}