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{
"id": "mp-1233424",
"created_at": "2022-09-04T14:41:15.691125Z",
"structure_string": "Sm4 Mg1 V4 O12\n1.0\n5.880279 -0.331221 0.042763\n-0.301309 5.834119 -0.085472\n0.053984 -0.112984 7.827055\nSm Mg V O\n4 1 4 12\ndirect\n0.978827 0.415539 0.752440 Sm\n0.030141 0.576922 0.254494 Sm\n0.535542 0.056175 0.232751 Sm\n0.407465 0.041304 0.687102 Sm\n0.758470 0.838874 0.786053 Mg\n0.990348 0.018018 0.487428 V\n0.517079 0.530493 0.492576 V\n0.039213 0.997528 0.019236 V\n0.491564 0.518278 0.005591 V\n0.318437 0.826592 0.440387 O\n0.701621 0.226046 0.538415 O\n0.827366 0.690107 0.556604 O\n0.217612 0.331609 0.488645 O\n0.838992 0.650594 0.966511 O\n0.197389 0.332255 0.038473 O\n0.304205 0.792136 0.082105 O\n0.669870 0.143728 0.917684 O\n0.885738 0.943181 0.248285 O\n0.049186 0.041594 0.753970 O\n0.445093 0.629558 0.755872 O\n0.605364 0.461969 0.245381 O\n",
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{
"id": "mp-1223586",
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"structure_string": "K1 Al1 Si3 O9\n1.0\n2.687365 -4.654653 0.000000\n2.687365 4.654653 0.000000\n0.000000 0.000000 7.944178\nK Al Si O\n1 1 3 9\ndirect\n0.000000 0.000000 0.047000 K\n0.333333 0.666667 0.289721 Al\n0.666667 0.333333 0.285489 Si\n0.666667 0.333333 0.701421 Si\n0.333333 0.666667 0.706701 Si\n0.333333 0.666667 0.507190 O\n0.666667 0.333333 0.496817 O\n0.000000 0.000000 0.499451 O\n0.505857 0.011713 0.210856 O\n0.505857 0.494143 0.210856 O\n0.988287 0.494143 0.210856 O\n0.500981 0.001963 0.777853 O\n0.500981 0.499019 0.777853 O\n0.998037 0.499019 0.777853 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.07044255610172716,
"volume": 198.74349789042847,
"volume_molar": 8.549009424506595,
"formula_full": "K1 Al1 Si3 O9",
"formula_reduced": "KAl(SiO3)3",
"formula_anonymous": "ABC3D9",
"energy": -105.37540856,
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"updated_at": "2021-11-28T01:35:15.731000Z",
"spacegroup": 156
},
{
"id": "mp-1095074",
"created_at": "2022-09-04T14:41:15.696044Z",
"structure_string": "Ba2 Gd1 Mo1 O6\n1.0\n-4.281540 -4.281540 0.000000\n-4.281540 0.000000 -4.281540\n0.000000 -4.281540 -4.281540\nBa Gd Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Mo\n0.734134 0.265866 0.265866 O\n0.734134 0.265866 0.734134 O\n0.734134 0.734134 0.265866 O\n0.265866 0.734134 0.734134 O\n0.265866 0.734134 0.265866 O\n0.265866 0.265866 0.734134 O\n",
"nsites": 10,
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"elements": [
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"Mo",
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"density": 6.599219606158651,
"density_atomic": 0.06370448176837049,
"volume": 156.9748269259925,
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"formula_full": "Ba2 Gd1 Mo1 O6",
"formula_reduced": "Ba2GdMoO6",
"formula_anonymous": "ABC2D6",
"energy": -88.44203685,
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"updated_at": "2021-11-28T01:35:16.255000Z",
"spacegroup": 225
},
{
"id": "mp-1099795",
"created_at": "2022-09-04T14:41:15.698015Z",
"structure_string": "Ba28 Sr4 Cu32 O80\n1.0\n-0.002326 -0.002437 11.356433\n11.344137 -0.001720 -0.002094\n-5.673051 16.979202 -5.679920\nBa Sr Cu O\n28 4 32 80\ndirect\n0.306968 0.055889 0.112583 Ba\n0.307796 0.057896 0.616090 Ba\n0.306631 0.554111 0.112120 Ba\n0.805364 0.056156 0.112810 Ba\n0.807104 0.058003 0.614852 Ba\n0.805459 0.554146 0.112395 Ba\n0.806669 0.555434 0.613600 Ba\n0.194240 0.443898 0.388603 Ba\n0.192731 0.442007 0.884476 Ba\n0.194676 0.947368 0.389348 Ba\n0.192716 0.943795 0.885274 Ba\n0.694330 0.443859 0.388453 Ba\n0.691958 0.442776 0.884524 Ba\n0.694096 0.946997 0.388627 Ba\n0.692051 0.943094 0.885720 Ba\n0.056367 0.307847 0.113007 Ba\n0.056512 0.807358 0.113469 Ba\n0.057094 0.806205 0.613576 Ba\n0.556120 0.307377 0.112740 Ba\n0.556002 0.807319 0.112752 Ba\n0.556273 0.807289 0.613627 Ba\n0.443463 0.193628 0.388164 Ba\n0.442988 0.692376 0.387839 Ba\n0.443451 0.692208 0.885760 Ba\n0.945012 0.193921 0.388480 Ba\n0.942935 0.192784 0.886459 Ba\n0.944593 0.692472 0.388113 Ba\n0.943887 0.693089 0.886937 Ba\n0.306285 0.554783 0.607463 Sr\n0.055799 0.302483 0.606689 Sr\n0.554028 0.301377 0.606286 Sr\n0.448763 0.198443 0.892674 Sr\n0.000387 0.999500 0.999064 Cu\n0.002997 0.002603 0.504163 Cu\n0.000448 0.499510 0.999136 Cu\n0.005901 0.503141 0.507722 Cu\n0.498421 0.998174 0.995593 Cu\n0.502278 0.002178 0.503477 Cu\n0.499914 0.498974 0.998098 Cu\n0.504321 0.503326 0.508018 Cu\n0.249889 0.247902 0.996067 Cu\n0.256840 0.255638 0.510650 Cu\n0.250913 0.749134 0.999388 Cu\n0.252216 0.751163 0.502810 Cu\n0.748267 0.247777 0.995532 Cu\n0.755421 0.253753 0.507676 Cu\n0.750806 0.749422 0.000052 Cu\n0.751756 0.751006 0.502029 Cu\n0.115727 0.098160 0.250153 Cu\n0.118660 0.101103 0.750001 Cu\n0.115890 0.597930 0.250488 Cu\n0.115554 0.589295 0.746481 Cu\n0.615799 0.098469 0.250218 Cu\n0.612777 0.101773 0.752036 Cu\n0.615839 0.597741 0.250591 Cu\n0.607245 0.587764 0.744461 Cu\n0.365680 0.401667 0.250368 Cu\n0.360049 0.402287 0.744614 Cu\n0.365641 0.902384 0.250334 Cu\n0.366008 0.904983 0.751849 Cu\n0.865788 0.401725 0.250339 Cu\n0.861024 0.403189 0.746589 Cu\n0.865421 0.902467 0.250252 Cu\n0.864726 0.904584 0.749793 Cu\n0.123912 0.129509 0.502890 O\n0.123612 0.124710 0.997529 O\n0.128390 0.624568 0.502078 O\n0.123022 0.624602 0.997820 O\n0.623260 0.128860 0.502459 O\n0.619404 0.125555 0.994857 O\n0.623772 0.625448 0.499531 O\n0.622363 0.623558 0.997054 O\n0.124370 0.374242 0.999752 O\n0.130642 0.378859 0.508916 O\n0.125064 0.874281 0.000940 O\n0.126056 0.875813 0.503461 O\n0.620302 0.372221 0.997894 O\n0.625276 0.374647 0.505880 O\n0.624881 0.874341 0.000422 O\n0.625030 0.876471 0.502591 O\n0.377952 0.127703 0.502353 O\n0.374598 0.124051 0.994436 O\n0.372265 0.623225 0.501534 O\n0.373022 0.621726 0.996867 O\n0.877538 0.127052 0.501770 O\n0.872728 0.122809 0.997632 O\n0.874207 0.623429 0.499688 O\n0.872756 0.623258 0.997787 O\n0.376316 0.373379 0.997872 O\n0.378722 0.380093 0.508624 O\n0.373770 0.876525 0.000538 O\n0.375694 0.878222 0.503791 O\n0.874340 0.376853 0.000555 O\n0.880876 0.376659 0.506181 O\n0.873701 0.876292 0.000996 O\n0.875585 0.878304 0.502944 O\n0.074201 0.085486 0.145249 O\n0.074619 0.096371 0.646148 O\n0.074511 0.584918 0.145485 O\n0.080000 0.580023 0.641926 O\n0.573894 0.086029 0.145489 O\n0.572671 0.096413 0.648215 O\n0.574212 0.584731 0.145683 O\n0.566251 0.579698 0.639209 O\n0.428805 0.413610 0.354961 O\n0.425672 0.406174 0.848072 O\n0.429239 0.915083 0.355159 O\n0.429317 0.916961 0.856991 O\n0.929937 0.413693 0.354901 O\n0.923587 0.414007 0.851257 O\n0.929545 0.915020 0.354973 O\n0.927823 0.915122 0.854175 O\n0.324403 0.309817 0.145439 O\n0.326518 0.309666 0.638941 O\n0.324287 0.809146 0.145541 O\n0.328453 0.804276 0.648857 O\n0.823263 0.309919 0.145390 O\n0.827602 0.310285 0.641279 O\n0.823722 0.809056 0.145516 O\n0.823455 0.809771 0.645438 O\n0.178840 0.190816 0.354683 O\n0.188089 0.188769 0.855695 O\n0.179093 0.691163 0.355325 O\n0.179550 0.684790 0.850729 O\n0.679516 0.190752 0.355060 O\n0.677167 0.191135 0.858523 O\n0.679545 0.691424 0.355324 O\n0.675002 0.682337 0.848564 O\n0.465644 0.036989 0.250463 O\n0.462691 0.047900 0.757476 O\n0.465578 0.536464 0.250354 O\n0.449643 0.543765 0.742983 O\n0.965470 0.036768 0.250158 O\n0.969016 0.036385 0.750370 O\n0.965503 0.536307 0.250106 O\n0.963179 0.539028 0.750156 O\n0.215568 0.463621 0.250940 O\n0.202116 0.443385 0.741560 O\n0.215573 0.964183 0.250796 O\n0.213910 0.963001 0.747208 O\n0.715636 0.463697 0.250852 O\n0.701715 0.447610 0.739723 O\n0.714971 0.963711 0.250142 O\n0.714611 0.968346 0.749324 O\n",
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"density": 5.701080825360713,
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"formula_full": "Ba28 Sr4 Cu32 O80",
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{
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"structure_string": "Li6 Cr3 Sb3 O16\n1.0\n3.037760 5.228731 0.000000\n-3.037760 5.228731 0.000000\n0.000000 0.030356 10.026323\nLi Cr Sb O\n6 3 3 16\ndirect\n0.339992 0.339992 0.499151 Li\n0.329367 0.329367 0.111319 Li\n0.989859 0.989859 0.996038 Li\n0.988835 0.988835 0.503057 Li\n0.669954 0.669954 0.999847 Li\n0.667215 0.667215 0.620124 Li\n0.665629 0.169433 0.784526 Cr\n0.169433 0.665629 0.784526 Cr\n0.832654 0.832654 0.283840 Cr\n0.170274 0.170274 0.784707 Sb\n0.832628 0.337342 0.284006 Sb\n0.337342 0.832628 0.284006 Sb\n0.692764 0.160676 0.390906 O\n0.484154 0.484154 0.688235 O\n0.334028 0.334028 0.895122 O\n0.001524 0.001524 0.682257 O\n0.000206 0.000206 0.177271 O\n0.160676 0.692764 0.390906 O\n0.491233 0.032379 0.677026 O\n0.032379 0.491233 0.677026 O\n0.847690 0.847690 0.879631 O\n0.154647 0.154647 0.396207 O\n0.971431 0.509692 0.175202 O\n0.509692 0.971431 0.175202 O\n0.667346 0.667346 0.397633 O\n0.843489 0.303692 0.891050 O\n0.512070 0.512070 0.172284 O\n0.303692 0.843489 0.891050 O\n",
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{
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"structure_string": "Sc4 Al4 Co4\n1.0\n2.598260 -4.408588 0.000000\n2.598260 4.408588 0.000000\n0.000000 0.000000 8.144498\nSc Al Co\n4 4 4\ndirect\n0.666622 0.333378 0.295021 Sc\n0.329251 0.670749 0.173371 Sc\n0.329251 0.670749 0.826629 Sc\n0.666622 0.333378 0.704979 Sc\n0.006209 0.993791 0.230536 Al\n0.006209 0.993791 0.769464 Al\n0.656750 0.833996 0.500000 Al\n0.166004 0.343250 0.500000 Al\n0.165701 0.834299 0.500000 Co\n0.358130 0.176641 0.000000 Co\n0.823359 0.641870 0.000000 Co\n0.826021 0.173979 0.000000 Co\n",
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{
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{
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