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{
"id": "mp-1233864",
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"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.287849 -6.109508 -0.093565\n-5.640918 0.287154 0.135921\n0.197459 -0.134365 -7.863947\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.552033 0.510318 0.754699 Sr\n0.882937 0.088550 0.209936 Sr\n0.088584 0.994397 0.751702 Pr\n0.430798 0.436176 0.254126 Pr\n0.204863 0.868022 0.351112 Mg\n0.975423 0.550473 0.991152 Fe\n0.581685 0.969298 0.523884 Fe\n0.994189 0.482453 0.507068 Ru\n0.495617 0.992949 0.996183 Ru\n0.976809 0.393736 0.754262 O\n0.486720 0.073091 0.748827 O\n0.040227 0.580537 0.248348 O\n0.505777 0.884896 0.255903 O\n0.179108 0.187710 0.446560 O\n0.693078 0.328181 0.040169 O\n0.797178 0.818414 0.946689 O\n0.306975 0.695208 0.539349 O\n0.828634 0.793679 0.546890 O\n0.273009 0.704386 0.946525 O\n0.229630 0.172241 0.047461 O\n0.691011 0.296716 0.455827 O\n",
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{
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"structure_string": "Zr23 S32\n1.0\n7.306539 0.000000 0.000000\n-0.021310 7.328382 0.000000\n-0.034014 -0.093385 20.784448\nZr S\n23 32\ndirect\n0.749814 0.749246 0.124925 Zr\n0.995979 0.496383 0.249640 Zr\n0.251501 0.251185 0.125489 Zr\n0.749364 0.250739 0.126369 Zr\n0.998376 0.002723 0.499863 Zr\n0.502294 0.005133 0.249764 Zr\n0.750867 0.752144 0.375694 Zr\n0.250588 0.749915 0.377466 Zr\n0.500489 0.497325 0.501682 Zr\n0.506542 0.498922 0.750974 Zr\n0.499872 0.501077 0.249620 Zr\n0.250912 0.250190 0.624257 Zr\n0.746838 0.252252 0.624568 Zr\n0.247930 0.248244 0.376228 Zr\n0.495406 0.996394 0.998473 Zr\n0.001277 0.991970 0.998803 Zr\n0.501061 0.001766 0.750638 Zr\n0.750999 0.750407 0.875004 Zr\n0.252772 0.748646 0.623367 Zr\n0.747169 0.748455 0.624971 Zr\n0.994898 0.498958 0.750840 Zr\n0.004959 0.506936 0.998278 Zr\n0.748684 0.251579 0.872339 Zr\n0.250597 0.749896 0.000641 S\n0.011500 0.510479 0.124372 S\n0.495364 0.504652 0.124005 S\n0.754262 0.245666 0.251720 S\n0.239606 0.240516 0.250765 S\n0.504534 0.004740 0.376895 S\n0.002672 0.998371 0.126379 S\n0.995293 0.004398 0.372619 S\n0.489291 0.989449 0.124509 S\n0.759735 0.760579 0.249974 S\n0.246512 0.753447 0.250439 S\n0.248980 0.751244 0.499619 S\n0.750470 0.750491 0.500206 S\n0.001041 0.500550 0.619863 S\n0.510684 0.489662 0.374877 S\n0.498733 0.499811 0.626010 S\n0.995282 0.496065 0.376734 S\n0.249412 0.249507 0.499444 S\n0.750602 0.249517 0.501478 S\n0.761315 0.237850 0.750170 S\n0.245586 0.246427 0.751192 S\n0.488131 0.999540 0.875308 S\n0.999046 0.000544 0.630433 S\n0.995035 0.002731 0.876109 S\n0.498486 0.999834 0.619733 S\n0.761255 0.762258 0.750648 S\n0.246667 0.752682 0.750656 S\n0.739177 0.738390 0.999402 S\n0.502251 0.499631 0.872841 S\n0.012549 0.500507 0.875178 S\n0.253875 0.253012 0.998889 S\n0.743468 0.256967 0.999640 S\n",
"nsites": 55,
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"elements": [
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],
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"volume": 1112.905531376423,
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"formula_full": "Zr23 S32",
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"formula_anonymous": "A23B32",
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"updated_at": "2021-11-28T01:34:39.541000Z",
"spacegroup": 1
},
{
"id": "mp-1220400",
"created_at": "2022-09-04T14:39:05.135441Z",
"structure_string": "Nd4 Sc2 Nb2 O14\n1.0\n-3.735672 3.789961 5.326865\n3.735672 -3.789961 5.326865\n3.735672 3.789961 -5.326865\nNd Sc Nb O\n4 2 2 14\ndirect\n0.500000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.377376 0.627376 0.750000 O\n0.622624 0.372624 0.250000 O\n0.320896 0.070896 0.250000 O\n0.906739 0.656739 0.250000 O\n0.339779 0.677915 0.266462 O\n0.911453 0.073317 0.233538 O\n0.339779 0.073317 0.661864 O\n0.911453 0.677915 0.838136 O\n0.679104 0.929104 0.750000 O\n0.093261 0.343261 0.750000 O\n0.660221 0.322085 0.733538 O\n0.088547 0.926683 0.766462 O\n0.660221 0.926683 0.338136 O\n0.088547 0.322085 0.161864 O\n",
"nsites": 22,
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"elements": [
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"Nb",
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],
"chemical_system": "Nb-Nd-O-Sc",
"density": 5.926554342654376,
"density_atomic": 0.07292686103791898,
"volume": 301.672109383138,
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"formula_full": "Nd4 Sc2 Nb2 O14",
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"formula_anonymous": "ABC2D7",
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"updated_at": "2021-11-28T01:34:32.974000Z",
"spacegroup": 74
},
{
"id": "mp-861505",
"created_at": "2022-09-04T14:39:05.162799Z",
"structure_string": "Pr2 Mg1 Tl1\n1.0\n0.000000 3.924852 3.924852\n3.924852 0.000000 3.924852\n3.924852 3.924852 0.000000\nPr Mg Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tl\n",
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"elements": [
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"Mg",
"Tl"
],
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"density": 7.0104848697264925,
"density_atomic": 0.03307959175679301,
"volume": 120.92047657083272,
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"formula_full": "Pr2 Mg1 Tl1",
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"formula_anonymous": "ABC2",
"energy": -14.56935653,
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"updated_at": "2021-11-28T01:34:28.815000Z",
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},
{
"id": "mp-1176922",
"created_at": "2022-09-04T14:39:05.152725Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.786881 0.000000 0.000000\n-4.847215 8.521156 0.000000\n-0.091235 -0.062794 13.991144\nLi V P O\n12 6 16 58\ndirect\n0.318189 0.092272 0.944553 Li\n0.661935 0.327453 0.608715 Li\n0.909001 0.226960 0.943529 Li\n0.772509 0.683330 0.944210 Li\n0.101194 0.336136 0.554815 Li\n0.906100 0.672116 0.432658 Li\n0.231177 0.328137 0.066940 Li\n0.096100 0.769186 0.064198 Li\n0.233404 0.902683 0.555683 Li\n0.670368 0.769676 0.552609 Li\n0.670221 0.903251 0.066748 Li\n0.018892 0.037900 0.481772 Li\n0.000179 0.430029 0.750502 V\n0.000829 0.565391 0.248887 V\n0.436572 0.432153 0.253435 V\n0.562310 0.566060 0.747973 V\n0.431345 0.996663 0.750576 V\n0.569189 0.002638 0.254914 V\n0.316451 0.086058 0.159878 P\n0.308847 0.222151 0.660444 P\n0.776005 0.086620 0.659163 P\n0.665781 0.333935 0.869915 P\n0.671423 0.337052 0.370985 P\n0.909932 0.229260 0.160199 P\n0.089594 0.314575 0.342885 P\n0.768158 0.679426 0.157365 P\n0.234492 0.320503 0.845617 P\n0.908669 0.681029 0.655787 P\n0.086276 0.766957 0.840708 P\n0.329614 0.663386 0.626673 P\n0.335184 0.667399 0.129793 P\n0.225026 0.912665 0.343473 P\n0.686946 0.773004 0.340345 P\n0.684253 0.914818 0.844695 P\n0.206094 0.986374 0.433271 O\n0.337348 0.078357 0.659915 O\n0.246191 0.247694 0.937252 O\n0.334805 0.250750 0.157935 O\n0.475578 0.093590 0.178671 O\n0.512250 0.185203 0.831226 O\n0.626022 0.101545 0.668279 O\n0.752014 0.001075 0.936567 O\n0.745301 0.082371 0.158464 O\n0.520566 0.332074 0.326754 O\n0.473292 0.372189 0.667020 O\n0.678331 0.194424 0.329834 O\n0.668990 0.344300 0.976000 O\n0.670441 0.342986 0.478557 O\n0.812837 0.326509 0.830582 O\n0.621217 0.521000 0.173661 O\n0.666777 0.483366 0.823522 O\n0.919755 0.257129 0.659356 O\n0.996702 0.205683 0.250800 O\n0.014259 0.225745 0.432848 O\n0.000684 0.243266 0.070458 O\n0.898243 0.379213 0.177130 O\n0.814998 0.492966 0.333953 O\n0.080557 0.329654 0.840424 O\n0.888510 0.515659 0.671784 O\n0.744819 0.667047 0.654606 O\n0.218276 0.203331 0.759568 O\n0.204586 0.212582 0.579664 O\n0.780873 0.781825 0.429313 O\n0.256369 0.341575 0.333912 O\n0.084265 0.467610 0.332601 O\n0.917870 0.663781 0.155823 O\n0.186097 0.509606 0.665771 O\n0.096487 0.616492 0.821044 O\n0.998470 0.754840 0.930499 O\n0.001856 0.763631 0.568532 O\n0.996721 0.787009 0.749412 O\n0.081313 0.743569 0.336115 O\n0.330457 0.514242 0.169066 O\n0.378264 0.481365 0.825371 O\n0.186343 0.672773 0.169912 O\n0.330567 0.667760 0.022596 O\n0.338512 0.662742 0.520511 O\n0.322274 0.808784 0.666760 O\n0.530762 0.619767 0.332838 O\n0.484727 0.669957 0.671160 O\n0.251138 0.915300 0.840577 O\n0.205812 0.999705 0.250308 O\n0.239071 0.995450 0.069584 O\n0.379659 0.911639 0.333832 O\n0.487381 0.813848 0.169800 O\n0.523016 0.903435 0.820214 O\n0.668831 0.751286 0.841631 O\n0.757528 0.761348 0.068627 O\n0.794071 0.791437 0.248866 O\n0.661950 0.916310 0.335786 O\n0.784004 0.992305 0.578287 O\n0.797467 0.013451 0.758464 O\n",
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"volume": 1166.7990056620386,
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"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
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"spacegroup": 1
},
{
"id": "mp-773085",
"created_at": "2022-09-04T14:39:05.154597Z",
"structure_string": "Li4 Co4 Sb4 O16\n1.0\n6.042143 -0.000001 -0.000024\n-0.000023 7.226386 5.110182\n-0.000018 -3.582088 5.065609\nLi Co Sb O\n4 4 4 16\ndirect\n0.250000 0.104439 0.000001 Li\n0.750000 0.604437 0.500001 Li\n0.750000 0.895562 0.999999 Li\n0.250001 0.395564 0.500000 Li\n0.999999 0.000000 0.500000 Co\n0.000001 0.500000 0.000000 Co\n0.499998 0.500001 0.000001 Co\n0.500000 0.000000 0.500001 Co\n0.749999 0.250001 0.250000 Sb\n0.250000 0.750000 0.749999 Sb\n0.749997 0.249999 0.750000 Sb\n0.250004 0.750001 0.250000 Sb\n0.523484 0.250222 0.999998 O\n0.023489 0.750225 0.499998 O\n0.976506 0.250223 0.000001 O\n0.476514 0.750221 0.499999 O\n0.023492 0.749776 0.999993 O\n0.523487 0.249778 0.500001 O\n0.476515 0.749780 0.000006 O\n0.976513 0.249774 0.500006 O\n0.749987 0.472958 0.230303 O\n0.250005 0.972960 0.730298 O\n0.750012 0.472961 0.769701 O\n0.249998 0.972962 0.269707 O\n0.250011 0.527038 0.769697 O\n0.749997 0.027041 0.269700 O\n0.249989 0.527037 0.230295 O\n0.750002 0.027039 0.730295 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 331.78112680470196,
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"formula_full": "Li4 Co4 Sb4 O16",
"formula_reduced": "LiCoSbO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:34:33.574000Z",
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{
"id": "mp-1228759",
"created_at": "2022-09-04T14:39:05.156786Z",
"structure_string": "Ba8 Ge4 Pb2 Se16 Br4\n1.0\n9.197445 0.000000 0.000000\n0.000000 9.656704 0.000000\n0.000000 0.000000 12.629176\nBa Ge Pb Se Br\n8 4 2 16 4\ndirect\n0.395186 0.759746 0.079755 Ba\n0.100621 0.243463 0.572680 Ba\n0.600621 0.256537 0.427320 Ba\n0.895186 0.740254 0.920245 Ba\n0.600621 0.743463 0.427320 Ba\n0.895186 0.259746 0.920245 Ba\n0.395186 0.240254 0.079755 Ba\n0.100621 0.756537 0.572680 Ba\n0.690523 0.500000 0.148292 Ge\n0.804515 0.500000 0.658274 Ge\n0.304515 0.000000 0.341726 Ge\n0.190523 0.000000 0.851708 Ge\n0.043987 0.500000 0.252849 Pb\n0.543987 0.000000 0.747151 Pb\n0.627241 0.500000 0.965549 Se\n0.870706 0.500000 0.468939 Se\n0.370706 0.000000 0.531061 Se\n0.127241 0.000000 0.034451 Se\n0.473344 0.500000 0.250241 Se\n0.028973 0.500000 0.753030 Se\n0.528973 0.000000 0.246970 Se\n0.973344 0.000000 0.749759 Se\n0.827491 0.703059 0.189722 Se\n0.690093 0.286675 0.688112 Se\n0.190093 0.213325 0.311888 Se\n0.327491 0.796941 0.810278 Se\n0.190093 0.786675 0.311888 Se\n0.327491 0.203059 0.810278 Se\n0.827491 0.296941 0.189722 Se\n0.690093 0.713325 0.688112 Se\n0.149874 0.500000 0.021806 Br\n0.349704 0.500000 0.529265 Br\n0.849704 0.000000 0.470735 Br\n0.649874 0.000000 0.978194 Br\n",
"nsites": 34,
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"elements": [
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],
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"volume": 1121.6855743145352,
"volume_molar": 19.86749534406933,
"formula_full": "Ba8 Ge4 Pb2 Se16 Br4",
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},
{
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