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{
"id": "mp-1191845",
"created_at": "2022-09-04T14:42:20.891508Z",
"structure_string": "Y2 Co17 H3\n1.0\n4.193280 2.420992 4.027823\n-4.193280 2.420992 4.027823\n0.000000 -4.841984 4.027823\nY Co H\n2 17 3\ndirect\n0.656228 0.656228 0.656228 Y\n0.343772 0.343772 0.343772 Y\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.284051 0.715949 0.000000 Co\n0.715949 0.000000 0.284051 Co\n0.000000 0.284051 0.715949 Co\n0.284051 0.000000 0.715949 Co\n0.000000 0.715949 0.284051 Co\n0.715949 0.284051 0.000000 Co\n0.345502 0.345502 0.853634 Co\n0.345502 0.853634 0.345502 Co\n0.853634 0.345502 0.345502 Co\n0.654498 0.654498 0.146366 Co\n0.654498 0.146366 0.654498 Co\n0.146366 0.654498 0.654498 Co\n0.903928 0.903928 0.903928 Co\n0.096072 0.096072 0.096072 Co\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n",
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{
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"structure_string": "K8 Zr4 S12 O56\n1.0\n13.899157 0.000000 0.000000\n0.000000 7.359351 0.000000\n0.000000 0.900103 13.196317\nK Zr S O\n8 4 12 56\ndirect\n0.646732 0.776135 0.998604 K\n0.146732 0.223865 0.501396 K\n0.353268 0.223865 0.001396 K\n0.853268 0.776135 0.498604 K\n0.260421 0.663699 0.248463 K\n0.760421 0.336301 0.251537 K\n0.739579 0.336301 0.751537 K\n0.239579 0.663699 0.748463 K\n0.937505 0.798272 0.167459 Zr\n0.437505 0.201728 0.332541 Zr\n0.062495 0.201728 0.832541 Zr\n0.562495 0.798272 0.667459 Zr\n0.745286 0.838068 0.245580 S\n0.245286 0.161932 0.254420 S\n0.254714 0.161932 0.754420 S\n0.754714 0.838068 0.745580 S\n0.997100 0.535082 0.324693 S\n0.497100 0.464918 0.175307 S\n0.002900 0.464918 0.675307 S\n0.502900 0.535082 0.824693 S\n0.148932 0.845219 0.007387 S\n0.648932 0.154781 0.492613 S\n0.851068 0.154781 0.992613 S\n0.351068 0.845219 0.507387 S\n0.345088 0.708406 0.434086 O\n0.845088 0.291594 0.065914 O\n0.654912 0.291594 0.565914 O\n0.154912 0.708406 0.934086 O\n0.895182 0.981618 0.039552 O\n0.395182 0.018382 0.460448 O\n0.104818 0.018382 0.960448 O\n0.604818 0.981618 0.539552 O\n0.936641 0.642859 0.030278 O\n0.436641 0.357141 0.469722 O\n0.063359 0.357141 0.969722 O\n0.563359 0.642859 0.530278 O\n0.429357 0.539882 0.099211 O\n0.929356 0.460118 0.400789 O\n0.570643 0.460118 0.900789 O\n0.070643 0.539882 0.599211 O\n0.956987 0.508304 0.218412 O\n0.456987 0.491696 0.281588 O\n0.043013 0.491696 0.781588 O\n0.543013 0.508304 0.718412 O\n0.995753 0.745191 0.321235 O\n0.495753 0.254809 0.178765 O\n0.004247 0.254809 0.678765 O\n0.504247 0.745191 0.821235 O\n0.834941 0.955925 0.258835 O\n0.334941 0.044075 0.241165 O\n0.165059 0.044075 0.741165 O\n0.665059 0.955925 0.758835 O\n0.666958 0.951540 0.201369 O\n0.166958 0.048460 0.298631 O\n0.333042 0.048460 0.798631 O\n0.833042 0.951540 0.701369 O\n0.079230 0.777870 0.092935 O\n0.579230 0.222130 0.407065 O\n0.920770 0.222130 0.907065 O\n0.420770 0.777870 0.592935 O\n0.784082 0.711579 0.166737 O\n0.284082 0.288421 0.333263 O\n0.215918 0.288421 0.833263 O\n0.715918 0.711579 0.666737 O\n0.519999 0.951474 0.315402 O\n0.019999 0.048526 0.184598 O\n0.480001 0.048526 0.684598 O\n0.980001 0.951474 0.815402 O\n0.721550 0.732568 0.339094 O\n0.221550 0.267432 0.160906 O\n0.278450 0.267432 0.660906 O\n0.778450 0.732568 0.839094 O\n0.239063 0.886581 0.057081 O\n0.739063 0.113419 0.442919 O\n0.760937 0.113419 0.942919 O\n0.260937 0.886581 0.557081 O\n0.094943 0.467845 0.336734 O\n0.594943 0.532155 0.163266 O\n0.905057 0.532155 0.663266 O\n0.405057 0.467845 0.836734 O\n",
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"elements": [
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"formula_full": "K8 Zr4 S12 O56",
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"spacegroup": 14
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{
"id": "mp-1209306",
"created_at": "2022-09-04T14:42:12.183743Z",
"structure_string": "Rb6 Na4 Tl13\n1.0\n-6.005723 6.005723 6.005723\n6.005723 -6.005723 6.005723\n6.005723 6.005723 -6.005723\nRb Na Tl\n6 4 13\ndirect\n0.829144 0.329144 0.500000 Rb\n0.170856 0.670856 0.500000 Rb\n0.329144 0.500000 0.829144 Rb\n0.670856 0.500000 0.170856 Rb\n0.500000 0.829144 0.329144 Rb\n0.500000 0.170856 0.670856 Rb\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.859322 0.762258 0.621580 Tl\n0.140678 0.237742 0.378420 Tl\n0.140678 0.762258 0.902935 Tl\n0.859322 0.237742 0.097065 Tl\n0.762258 0.621580 0.859322 Tl\n0.237742 0.378420 0.140678 Tl\n0.762258 0.902935 0.140678 Tl\n0.237742 0.097065 0.859322 Tl\n0.621580 0.859322 0.762258 Tl\n0.378420 0.140678 0.237742 Tl\n0.097065 0.859322 0.237742 Tl\n0.902935 0.140678 0.762258 Tl\n0.000000 0.000000 0.000000 Tl\n",
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"volume": 866.4746949462633,
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{
"id": "mp-1516907",
"created_at": "2022-09-04T14:42:20.988621Z",
"structure_string": "K1 Eu1 Bi1 Sb1 O6\n1.0\n-0.000000 -4.220860 -4.220860\n4.220860 0.000000 -4.220860\n4.220860 -4.220860 -0.000000\nK Eu Bi Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Eu\n0.000000 -0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n0.736921 0.263079 0.263079 O\n0.263079 0.736921 0.736921 O\n0.736921 0.263079 0.736921 O\n0.263079 0.736921 0.263079 O\n0.736921 0.736921 0.263079 O\n0.263079 0.263079 0.736921 O\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "K1 Eu1 Bi1 Sb1 O6",
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"spacegroup": 216
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{
"id": "mp-1224769",
"created_at": "2022-09-04T14:42:23.113056Z",
"structure_string": "Ga1 Ge1\n1.0\n0.000000 2.897844 2.897844\n2.897844 0.000000 2.897844\n2.897844 2.897844 0.000000\nGa Ge\n1 1\ndirect\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "mp-1234098",
"created_at": "2022-09-04T14:42:12.189130Z",
"structure_string": "Ba6 Mg1 Ir6 O18\n1.0\n5.762641 0.027049 -0.120070\n-2.848917 5.009235 -0.120070\n-0.126324 -0.218347 15.163642\nBa Mg Ir O\n6 1 6 18\ndirect\n0.998897 0.001103 0.750000 Ba\n0.012746 0.987254 0.250000 Ba\n0.342704 0.676691 0.897162 Ba\n0.323309 0.657296 0.602838 Ba\n0.708444 0.374871 0.054274 Ba\n0.625129 0.291556 0.445726 Ba\n0.681310 0.318690 0.250000 Mg\n0.032462 0.034752 0.000641 Ir\n0.965248 0.967538 0.499359 Ir\n0.369714 0.695320 0.151849 Ir\n0.304680 0.630286 0.348151 Ir\n0.668818 0.337379 0.842394 Ir\n0.662621 0.331182 0.657606 Ir\n0.073382 0.254621 0.403316 O\n0.745379 0.926619 0.096684 O\n0.859446 0.685885 0.593612 O\n0.314115 0.140555 0.906388 O\n0.246988 0.946978 0.094706 O\n0.053022 0.753012 0.405294 O\n0.817198 0.128543 0.910471 O\n0.871457 0.182802 0.589529 O\n0.571345 0.768408 0.454104 O\n0.231592 0.428655 0.045896 O\n0.327738 0.149242 0.572153 O\n0.850758 0.672262 0.927847 O\n0.514636 0.485364 0.750000 O\n0.490939 0.509061 0.250000 O\n0.516312 0.039181 0.745737 O\n0.960819 0.483688 0.754263 O\n0.489916 0.954045 0.270507 O\n0.045955 0.510084 0.229493 O\n",
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"formula_full": "Ba6 Mg1 Ir6 O18",
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{
"id": "mp-1092291",
"created_at": "2022-09-04T14:42:20.909898Z",
"structure_string": "Sm2 Ge4 Pt4\n1.0\n4.347146 0.000000 0.000000\n0.000000 4.347146 0.000000\n0.000000 0.000000 10.120184\nSm Ge Pt\n2 4 4\ndirect\n0.000000 0.500000 0.251642 Sm\n0.500000 0.000000 0.748358 Sm\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.500000 Ge\n0.000000 0.500000 0.866708 Ge\n0.500000 0.000000 0.133292 Ge\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.625023 Pt\n0.500000 0.000000 0.374977 Pt\n",
"nsites": 10,
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"density": 11.909260051942148,
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"volume": 191.24798202741349,
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"formula_full": "Sm2 Ge4 Pt4",
"formula_reduced": "Sm(GePt)2",
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"energy": -61.25168989000001,
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{
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"structure_string": "Mg12 Si10\n1.0\n3.978183 0.000000 0.000000\n-0.064348 6.935208 0.000000\n-1.882546 -3.095115 15.493506\nMg Si\n12 10\ndirect\n0.770180 0.330081 0.055704 Mg\n0.489064 0.897803 0.501916 Mg\n0.915285 0.647336 0.356804 Mg\n0.065524 0.156999 0.649878 Mg\n0.647639 0.248888 0.824098 Mg\n0.335752 0.569382 0.188011 Mg\n0.953647 0.172319 0.425892 Mg\n0.024387 0.616014 0.575990 Mg\n0.228604 0.569866 0.974402 Mg\n0.288481 0.977357 0.113983 Mg\n0.681847 0.782818 0.882461 Mg\n0.210064 0.096942 0.943427 Mg\n0.521196 0.296847 0.553579 Si\n0.459535 0.496501 0.448903 Si\n0.852253 0.248905 0.215879 Si\n0.125599 0.531062 0.787930 Si\n0.579977 0.866776 0.681108 Si\n0.398024 0.928862 0.323006 Si\n0.850518 0.871575 0.221787 Si\n0.123463 0.906372 0.777704 Si\n0.583808 0.509160 0.695051 Si\n0.395034 0.285404 0.306096 Si\n",
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{
"id": "mp-961715",
"created_at": "2022-09-04T14:42:12.185813Z",
"structure_string": "Hf1 Pt1 Pb1\n1.0\n0.000000 3.269016 3.269016\n3.269016 0.000000 3.269016\n3.269016 3.269016 0.000000\nHf Pt Pb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Hf\n0.250000 0.250000 0.250000 Pt\n0.500000 0.500000 0.500000 Pb\n",
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{
"id": "mp-13841",
"created_at": "2022-09-04T14:42:20.926247Z",
"structure_string": "Ir2 F8\n1.0\n0.000000 4.739224 4.864513\n2.979143 0.000000 4.864513\n2.979143 4.739224 0.000000\nIr F\n2 8\ndirect\n0.756882 0.243118 0.243118 Ir\n0.006882 0.493118 0.493118 Ir\n0.247084 0.074787 0.484355 F\n0.193774 0.484355 0.074787 F\n0.712596 0.468678 0.519062 F\n0.299664 0.519062 0.468678 F\n0.730938 0.950336 0.537404 F\n0.781322 0.537404 0.950336 F\n0.175213 0.002916 0.056226 F\n0.765645 0.056226 0.002916 F\n",
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{
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}