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{
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{
"id": "mp-1225807",
"created_at": "2022-09-04T14:41:09.200870Z",
"structure_string": "Dy1 Ti1 Fe5 Co6\n1.0\n0.000000 0.000000 4.688161\n-4.194842 4.233925 2.344081\n-4.194842 -4.233925 -2.344081\nDy Ti Fe Co\n1 1 5 6\ndirect\n0.000000 0.003275 0.003275 Dy\n0.000000 0.624992 0.624992 Ti\n0.498927 0.003130 0.503064 Fe\n0.001006 0.003130 0.503064 Fe\n0.501073 0.503064 0.003130 Fe\n0.998994 0.503064 0.003130 Fe\n0.500000 0.229565 0.229565 Fe\n0.721581 0.780815 0.223978 Co\n0.278419 0.223978 0.780815 Co\n0.500000 0.776171 0.776171 Co\n0.642888 0.356860 0.642637 Co\n0.357112 0.642637 0.356860 Co\n0.000000 0.349318 0.349318 Co\n",
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{
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"structure_string": "Pt4 N8 Cl8\n1.0\n0.000000 0.000000 5.182750\n9.168128 0.000000 0.000000\n0.000000 9.168128 0.000000\nPt N Cl\n4 8 8\ndirect\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.500000 0.216359 0.994018 N\n0.500000 0.783641 0.005982 N\n0.000000 0.283641 0.494018 N\n0.000000 0.716359 0.505982 N\n0.500000 0.994018 0.783641 N\n0.500000 0.005982 0.216359 N\n0.000000 0.494018 0.716359 N\n0.000000 0.505982 0.283641 N\n0.500000 0.751439 0.512293 Cl\n0.500000 0.248561 0.487707 Cl\n0.000000 0.748561 0.012293 Cl\n0.000000 0.251439 0.987707 Cl\n0.500000 0.512293 0.248561 Cl\n0.500000 0.487707 0.751439 Cl\n0.000000 0.012293 0.251439 Cl\n0.000000 0.987707 0.748561 Cl\n",
"nsites": 20,
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"elements": [
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"volume": 435.63382797662615,
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"formula_full": "Pt4 N8 Cl8",
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"spacegroup": 128
},
{
"id": "mp-1208932",
"created_at": "2022-09-04T14:41:09.225617Z",
"structure_string": "Sr2 Ca6 Yb18 O36\n1.0\n8.794217 -15.232030 0.000000\n8.794217 15.232030 0.000000\n0.000000 0.000000 3.431761\nSr Ca Yb O\n2 6 18 36\ndirect\n0.333333 0.666667 0.979569 Sr\n0.666667 0.333333 0.479569 Sr\n0.667745 0.996698 0.749533 Ca\n0.328953 0.332255 0.749533 Ca\n0.332255 0.003302 0.249533 Ca\n0.003302 0.671047 0.749533 Ca\n0.671047 0.667745 0.249533 Ca\n0.996698 0.328953 0.249533 Ca\n0.556009 0.773249 0.750648 Yb\n0.217240 0.443991 0.750648 Yb\n0.443991 0.226751 0.250648 Yb\n0.226751 0.782760 0.750648 Yb\n0.782760 0.556009 0.250648 Yb\n0.773249 0.217240 0.250648 Yb\n0.872372 0.755899 0.746563 Yb\n0.883527 0.127628 0.746563 Yb\n0.127628 0.244101 0.246563 Yb\n0.244101 0.116473 0.746563 Yb\n0.116473 0.872372 0.246563 Yb\n0.755899 0.883527 0.246563 Yb\n0.900321 0.445167 0.755277 Yb\n0.544845 0.099679 0.755277 Yb\n0.099679 0.554833 0.255277 Yb\n0.554833 0.455155 0.755277 Yb\n0.455155 0.900321 0.255277 Yb\n0.445167 0.544845 0.255277 Yb\n0.457410 0.817412 0.755342 O\n0.360002 0.542590 0.755342 O\n0.542590 0.182588 0.255342 O\n0.182588 0.639998 0.755342 O\n0.639998 0.457410 0.255342 O\n0.817412 0.360002 0.255342 O\n0.790802 0.474240 0.759850 O\n0.683438 0.209198 0.759850 O\n0.209198 0.525760 0.259850 O\n0.525760 0.316562 0.759850 O\n0.316562 0.790802 0.259850 O\n0.474240 0.683438 0.259850 O\n0.413371 0.968660 0.751274 O\n0.555289 0.586629 0.751274 O\n0.586629 0.031340 0.251274 O\n0.031340 0.444711 0.751274 O\n0.444711 0.413371 0.251274 O\n0.968660 0.555289 0.251274 O\n0.796277 0.979395 0.746172 O\n0.183118 0.203723 0.746172 O\n0.203723 0.020605 0.246172 O\n0.020605 0.816882 0.746172 O\n0.816882 0.796277 0.246172 O\n0.979395 0.183118 0.246172 O\n0.738962 0.620154 0.746607 O\n0.881192 0.261038 0.746607 O\n0.261038 0.379846 0.246607 O\n0.379846 0.118808 0.746607 O\n0.118808 0.738962 0.246607 O\n0.620154 0.881192 0.246607 O\n0.686103 0.775797 0.745544 O\n0.089694 0.313897 0.745544 O\n0.313897 0.224203 0.245544 O\n0.224203 0.910306 0.745544 O\n0.910306 0.686103 0.245544 O\n0.775797 0.089694 0.245544 O\n",
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"elements": [
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],
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"volume": 919.3946965928931,
"volume_molar": 8.930200446580475,
"formula_full": "Sr2 Ca6 Yb18 O36",
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"formula_anonymous": "AB3C9D18",
"energy": -399.48705753,
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{
"id": "mp-1173479",
"created_at": "2022-09-04T14:41:09.231250Z",
"structure_string": "Rb1 Al6 H20 N5 F24\n1.0\n5.131171 0.000000 0.000000\n0.082171 5.188910 0.000000\n0.555850 0.090790 22.802545\nRb Al H N F\n1 6 20 5 24\ndirect\n0.579556 0.053673 0.858770 Rb\n0.771913 0.858868 0.336615 Al\n0.020644 0.998464 0.983297 Al\n0.131589 0.152042 0.682874 Al\n0.266217 0.358586 0.336392 Al\n0.520218 0.499841 0.989823 Al\n0.643820 0.647216 0.663604 Al\n0.911160 0.494348 0.174930 H\n0.468581 0.786420 0.108526 H\n0.070743 0.891899 0.519963 H\n0.229399 0.759494 0.219392 H\n0.577107 0.938401 0.168150 H\n0.699470 0.008893 0.099692 H\n0.147809 0.874258 0.210922 H\n0.526875 0.123171 0.256051 H\n0.389517 0.102218 0.121005 H\n0.336245 0.155835 0.584265 H\n0.107165 0.162872 0.612604 H\n0.929673 0.381243 0.455906 H\n0.661302 0.198018 0.466306 H\n0.722733 0.425080 0.516134 H\n0.634918 0.512718 0.448907 H\n0.525052 0.547991 0.854449 H\n0.159628 0.464066 0.788565 H\n0.878190 0.620904 0.797075 H\n0.111148 0.678199 0.845675 H\n0.143153 0.789633 0.776579 H\n0.061848 0.390900 0.153456 N\n0.197006 0.731594 0.517633 N\n0.531521 0.960630 0.124678 N\n0.738092 0.377616 0.472436 N\n0.076811 0.637987 0.802198 N\n0.561427 0.484159 0.064760 F\n0.381185 0.289124 0.256680 F\n0.016107 0.602861 0.312421 F\n0.516587 0.612544 0.333691 F\n0.817676 0.824771 0.411045 F\n0.710986 0.631862 0.591849 F\n0.960118 0.017782 0.058823 F\n0.388538 0.881525 0.682495 F\n0.678934 0.945602 0.254977 F\n0.867838 0.892241 0.691341 F\n0.025230 0.103452 0.325404 F\n0.157644 0.139994 0.762390 F\n0.521875 0.112959 0.352032 F\n0.075365 0.974346 0.904450 F\n0.201418 0.390282 0.410797 F\n0.771586 0.259317 0.967572 F\n0.511355 0.134011 0.566412 F\n0.279849 0.243509 0.986072 F\n0.394324 0.409391 0.682388 F\n0.872982 0.413860 0.695201 F\n0.574942 0.558712 0.807761 F\n0.452753 0.531542 0.904409 F\n0.758193 0.754493 0.974384 F\n0.264260 0.743249 0.995240 F\n",
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"density_atomic": 0.09223846764106627,
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"volume_molar": 6.528882053238742,
"formula_full": "Rb1 Al6 H20 N5 F24",
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"energy": -294.28175201,
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"spacegroup": 1
},
{
"id": "mp-754187",
"created_at": "2022-09-04T14:41:09.234542Z",
"structure_string": "Li6 Mn4 Sn2 O12\n1.0\n-0.000216 -1.603163 2.620232\n12.571865 -4.551561 -2.784086\n3.495856 4.257381 2.602897\nLi Mn Sn O\n6 4 2 12\ndirect\n0.999994 0.666474 0.166862 Li\n0.499995 0.166569 0.166798 Li\n0.000001 0.998481 0.492174 Li\n0.500004 0.498500 0.492255 Li\n0.999985 0.335140 0.840863 Li\n0.499986 0.835038 0.840823 Li\n0.499958 0.496539 0.015101 Mn\n0.500006 0.836680 0.318375 Mn\n0.000030 0.996466 0.014911 Mn\n0.000003 0.336627 0.318592 Mn\n0.000047 0.666677 0.666718 Sn\n0.499987 0.166624 0.666867 Sn\n0.000180 0.509304 0.766045 O\n0.500197 0.009168 0.766012 O\n0.999783 0.824118 0.567007 O\n0.499787 0.323937 0.567349 O\n0.000176 0.831603 0.095285 O\n0.500166 0.331590 0.095321 O\n0.999826 0.501769 0.238219 O\n0.499848 0.001738 0.237922 O\n0.999824 0.161623 0.433469 O\n0.499875 0.661765 0.433290 O\n0.000148 0.171682 0.899990 O\n0.500195 0.671890 0.899755 O\n",
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"formula_full": "Li6 Mn4 Sn2 O12",
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{
"id": "mp-1189822",
"created_at": "2022-09-04T14:41:09.236116Z",
"structure_string": "Na6 Np2 O12\n1.0\n2.885109 5.257481 0.000000\n-2.885109 5.257481 0.000000\n0.000000 5.236058 10.476133\nNa Np O\n6 2 12\ndirect\n0.594732 0.340786 0.497668 Na\n0.340786 0.594732 0.997668 Na\n0.052773 0.771337 0.316114 Na\n0.839566 0.615782 0.685500 Na\n0.771337 0.052773 0.816114 Na\n0.615782 0.839566 0.185500 Na\n0.266433 0.013010 0.500803 Np\n0.013010 0.266433 0.000803 Np\n0.048980 0.337606 0.390967 O\n0.480103 0.684860 0.610567 O\n0.337606 0.048980 0.890967 O\n0.684860 0.480103 0.110567 O\n0.597673 0.048066 0.395860 O\n0.194270 0.235338 0.608809 O\n0.048066 0.597673 0.895860 O\n0.235338 0.194270 0.108809 O\n0.347115 0.783815 0.390919 O\n0.925988 0.985357 0.607216 O\n0.783815 0.347115 0.890919 O\n0.985357 0.925988 0.107216 O\n",
"nsites": 20,
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"spacegroup": 43
},
{
"id": "mp-1174121",
"created_at": "2022-09-04T14:41:09.243269Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n1.447281 9.621594 0.000000\n-1.447281 9.621594 0.000000\n0.000000 0.571008 5.202786\nLi Mn Co O\n5 2 1 8\ndirect\n0.619600 0.619600 0.619937 Li\n0.380400 0.380400 0.380063 Li\n0.118127 0.118127 0.119725 Li\n0.881873 0.881873 0.880275 Li\n0.000000 0.000000 0.500000 Li\n0.251506 0.251506 0.748958 Mn\n0.748494 0.748494 0.251042 Mn\n0.500000 0.500000 0.000000 Co\n0.692545 0.692545 0.904686 O\n0.446873 0.446873 0.736059 O\n0.189550 0.189550 0.410278 O\n0.944292 0.944292 0.166962 O\n0.553127 0.553127 0.263941 O\n0.307455 0.307455 0.095314 O\n0.055708 0.055708 0.833038 O\n0.810450 0.810450 0.589722 O\n",
"nsites": 16,
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"chemical_system": "Co-Li-Mn-O",
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"volume": 144.8991528703415,
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"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
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"energy": -105.21280079,
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},
{
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