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{
"id": "mp-1027959",
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"structure_string": "Mg14 Ti1 Zn1\n1.0\n6.316294 0.022811 0.000000\n-3.138393 5.435855 0.000000\n0.000000 0.000000 10.077971\nMg Ti Zn\n14 1 1\ndirect\n0.167068 0.333534 0.625000 Mg\n0.168222 0.834110 0.625000 Mg\n0.664442 0.337041 0.125000 Mg\n0.665319 0.331688 0.625000 Mg\n0.664442 0.827400 0.125000 Mg\n0.665319 0.833630 0.625000 Mg\n0.328804 0.162944 0.366284 Mg\n0.328804 0.162944 0.883716 Mg\n0.328804 0.665862 0.366284 Mg\n0.328804 0.665862 0.883716 Mg\n0.837877 0.168939 0.368357 Mg\n0.837877 0.168939 0.881643 Mg\n0.839434 0.669718 0.372484 Mg\n0.839434 0.669718 0.877516 Mg\n0.161356 0.830677 0.125000 Ti\n0.173992 0.336996 0.125000 Zn\n",
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{
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"structure_string": "La2 Mn2 O6\n1.0\n3.946740 0.000031 3.948439\n-3.946707 3.946848 -0.000003\n-3.946731 -0.000027 3.948430\nLa Mn O\n2 2 6\ndirect\n0.000002 0.000001 0.000001 La\n0.499996 0.000002 0.499995 La\n0.250003 0.499998 0.250002 Mn\n0.749995 0.499997 0.750001 Mn\n0.489080 0.499998 0.010921 O\n0.010924 0.500004 0.489077 O\n0.489441 0.500000 0.489441 O\n0.010562 0.500001 0.010560 O\n0.489406 0.978821 0.010593 O\n0.010591 0.021177 0.489408 O\n",
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"updated_at": "2021-11-28T01:37:09.168000Z",
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},
{
"id": "mp-1232085",
"created_at": "2022-09-04T14:45:53.305102Z",
"structure_string": "Tm8 Mg4 Se16\n1.0\n14.029211 0.000000 0.000000\n0.000000 8.156129 0.000000\n0.000000 0.000000 6.793831\nTm Mg Se\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.235131 0.750000 0.003995 Tm\n0.764869 0.250000 0.996005 Tm\n0.264869 0.250000 0.503995 Tm\n0.735131 0.750000 0.496005 Tm\n0.092291 0.250000 0.919083 Mg\n0.907709 0.750000 0.080917 Mg\n0.407709 0.750000 0.419083 Mg\n0.592291 0.250000 0.580917 Mg\n0.169393 0.003183 0.738909 Se\n0.830607 0.996817 0.261091 Se\n0.330607 0.996817 0.238909 Se\n0.669393 0.003183 0.761091 Se\n0.669393 0.496817 0.761091 Se\n0.330607 0.503183 0.238909 Se\n0.830607 0.503183 0.261091 Se\n0.169393 0.496817 0.738909 Se\n0.074345 0.750000 0.251403 Se\n0.925655 0.250000 0.748597 Se\n0.425655 0.250000 0.751403 Se\n0.574345 0.750000 0.248597 Se\n0.091592 0.250000 0.291242 Se\n0.908408 0.750000 0.708758 Se\n0.408408 0.750000 0.791242 Se\n0.591592 0.250000 0.208758 Se\n",
"nsites": 28,
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"density": 5.793157103815453,
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"volume": 777.3776898593422,
"volume_molar": 16.719563828630655,
"formula_full": "Tm8 Mg4 Se16",
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"formula_anonymous": "AB2C4",
"energy": -152.22256584,
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"spacegroup": 62
},
{
"id": "mp-1376412",
"created_at": "2022-09-04T14:45:53.421475Z",
"structure_string": "Mg4 Cu8 O16\n1.0\n2.916953 0.001239 0.000845\n0.003689 8.732836 -0.000490\n0.002995 -0.000569 10.293125\nMg Cu O\n4 8 16\ndirect\n0.749767 0.239775 0.338325 Mg\n0.250095 0.759871 0.660927 Mg\n0.743842 0.741907 0.159071 Mg\n0.254653 0.258525 0.836112 Mg\n0.247572 0.413263 0.100614 Cu\n0.754446 0.086728 0.599835 Cu\n0.255093 0.913494 0.398103 Cu\n0.747641 0.586568 0.898310 Cu\n0.749363 0.559817 0.383959 Cu\n0.247189 0.441577 0.614682 Cu\n0.755472 0.060569 0.114031 Cu\n0.256879 0.940376 0.883593 Cu\n0.254913 0.903649 0.072337 O\n0.756986 0.098536 0.925756 O\n0.247458 0.403263 0.426280 O\n0.742180 0.598519 0.573254 O\n0.253982 0.029629 0.715280 O\n0.756005 0.975008 0.283099 O\n0.249951 0.525929 0.784122 O\n0.748375 0.471959 0.216480 O\n0.244235 0.624123 0.035682 O\n0.744121 0.377018 0.964213 O\n0.253807 0.123336 0.463900 O\n0.755848 0.876316 0.535736 O\n0.757536 0.789190 0.821374 O\n0.253831 0.209709 0.176027 O\n0.249289 0.710186 0.321333 O\n0.749869 0.290823 0.674586 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Cu-Mg-O",
"density": 5.456473284235086,
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"volume": 262.1995046273339,
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"formula_full": "Mg4 Cu8 O16",
"formula_reduced": "Mg(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -156.75346138999998,
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"updated_at": "2021-11-28T01:37:13.225000Z",
"spacegroup": 62
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{
"id": "mp-1213349",
"created_at": "2022-09-04T14:45:52.823926Z",
"structure_string": "Cs4 Gd8 Cl28\n1.0\n7.125510 0.000000 0.000000\n0.000000 12.885449 0.000000\n0.000000 0.000000 13.805840\nCs Gd Cl\n4 8 28\ndirect\n0.250000 0.804010 0.042061 Cs\n0.750000 0.195990 0.957939 Cs\n0.750000 0.304010 0.457939 Cs\n0.250000 0.695990 0.542061 Cs\n0.250000 0.459694 0.237094 Gd\n0.750000 0.540306 0.762906 Gd\n0.750000 0.959694 0.262906 Gd\n0.250000 0.040306 0.737094 Gd\n0.250000 0.156249 0.250305 Gd\n0.750000 0.843751 0.749695 Gd\n0.750000 0.656249 0.249695 Gd\n0.250000 0.343751 0.750305 Gd\n0.013590 0.306257 0.176736 Cl\n0.986410 0.693743 0.823264 Cl\n0.986410 0.806257 0.323264 Cl\n0.513590 0.693743 0.823264 Cl\n0.013590 0.193743 0.676736 Cl\n0.486410 0.306257 0.176736 Cl\n0.486410 0.193743 0.676736 Cl\n0.513590 0.806257 0.323264 Cl\n0.009048 0.575745 0.124385 Cl\n0.990952 0.424255 0.875615 Cl\n0.990952 0.075745 0.375615 Cl\n0.509048 0.424255 0.875615 Cl\n0.009048 0.924255 0.624385 Cl\n0.490952 0.575745 0.124385 Cl\n0.490952 0.924255 0.624385 Cl\n0.509048 0.075745 0.375615 Cl\n0.009332 0.040172 0.135949 Cl\n0.990668 0.959828 0.864051 Cl\n0.990668 0.540172 0.364051 Cl\n0.509332 0.959828 0.864051 Cl\n0.009332 0.459828 0.635949 Cl\n0.490668 0.040172 0.135949 Cl\n0.490668 0.459828 0.635949 Cl\n0.509332 0.540172 0.364051 Cl\n0.250000 0.311056 0.387732 Cl\n0.750000 0.688944 0.612268 Cl\n0.750000 0.811056 0.112268 Cl\n0.250000 0.188944 0.887732 Cl\n",
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"elements": [
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],
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"formula_full": "Cs4 Gd8 Cl28",
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"energy": -276.13577091,
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},
{
"id": "mp-1522055",
"created_at": "2022-09-04T14:45:53.301215Z",
"structure_string": "Pr1 Eu1 Zr1 Mn1 O6\n1.0\n0.000000 -4.068332 -4.068332\n4.068332 0.000000 -4.068332\n4.068332 -4.068332 0.000000\nPr Eu Zr Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Zr\n-0.000000 0.000000 -0.000000 Mn\n0.753906 0.246094 0.246094 O\n0.246094 0.753906 0.753906 O\n0.753906 0.246094 0.753906 O\n0.246094 0.753906 0.246094 O\n0.753906 0.753906 0.246094 O\n0.246094 0.246094 0.753906 O\n",
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"density": 6.597025352919008,
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"volume_molar": 8.110171875849597,
"formula_full": "Pr1 Eu1 Zr1 Mn1 O6",
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{
"id": "mp-761127",
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"structure_string": "Li14 V6 P16 O58\n1.0\n4.906570 8.488557 0.000000\n-4.906570 8.488557 0.000000\n0.000000 0.040065 13.835009\nLi V P O\n14 6 16 58\ndirect\n0.236331 0.662877 0.438379 Li\n0.101267 0.662912 0.939186 Li\n0.662877 0.236331 0.938379 Li\n0.662912 0.101267 0.439186 Li\n0.102148 0.236492 0.439454 Li\n0.763508 0.897852 0.060546 Li\n0.236492 0.102148 0.939454 Li\n0.897852 0.763508 0.560546 Li\n0.337088 0.898733 0.560814 Li\n0.337123 0.763669 0.061621 Li\n0.898733 0.337088 0.060814 Li\n0.763669 0.337123 0.561621 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.564318 0.998537 0.250796 V\n0.435682 0.001463 0.749204 V\n0.998537 0.564318 0.750796 V\n0.001463 0.435682 0.249204 V\n0.436428 0.563572 0.250000 V\n0.563572 0.436428 0.750000 V\n0.224772 0.686748 0.657670 P\n0.086199 0.687090 0.157084 P\n0.686748 0.224772 0.157670 P\n0.332053 0.330791 0.373316 P\n0.330791 0.332053 0.873316 P\n0.687090 0.086199 0.657084 P\n0.774107 0.910810 0.843285 P\n0.089190 0.225893 0.656715 P\n0.910810 0.774107 0.343285 P\n0.225893 0.089190 0.156715 P\n0.312910 0.913801 0.342916 P\n0.669209 0.667947 0.126684 P\n0.667947 0.669209 0.626684 P\n0.313252 0.775228 0.842330 P\n0.913801 0.312910 0.842916 P\n0.775228 0.313252 0.342330 P\n0.216349 0.782554 0.934039 O\n0.248893 0.668936 0.155495 O\n0.999969 0.775345 0.433184 O\n0.077324 0.665087 0.660922 O\n0.374613 0.530776 0.665003 O\n0.321247 0.485957 0.335821 O\n0.530776 0.374613 0.165003 O\n0.782554 0.216349 0.434039 O\n0.668936 0.248893 0.655495 O\n0.188032 0.486682 0.831410 O\n0.090472 0.528738 0.172181 O\n0.485957 0.321247 0.835821 O\n0.332316 0.321632 0.481577 O\n0.321632 0.332316 0.981577 O\n0.486682 0.188032 0.331410 O\n0.090491 0.378947 0.670487 O\n0.187676 0.323120 0.328974 O\n0.665087 0.077324 0.160922 O\n0.796944 0.996598 0.750165 O\n0.775345 0.999969 0.933184 O\n0.775652 0.993309 0.566981 O\n0.528738 0.090472 0.672181 O\n0.323120 0.187676 0.828974 O\n0.745251 0.918383 0.343602 O\n0.378947 0.090491 0.170487 O\n0.081617 0.254749 0.156398 O\n0.996598 0.796944 0.250165 O\n0.993309 0.775652 0.066981 O\n0.006691 0.224348 0.933019 O\n0.918383 0.745251 0.843602 O\n0.621053 0.909509 0.829513 O\n0.254749 0.081617 0.656398 O\n0.676880 0.812324 0.171026 O\n0.471262 0.909528 0.327819 O\n0.224348 0.006691 0.433019 O\n0.224655 0.000031 0.066816 O\n0.203056 0.003402 0.249835 O\n0.334913 0.922676 0.839078 O\n0.812324 0.676880 0.671026 O\n0.909509 0.621053 0.329513 O\n0.513318 0.811968 0.668590 O\n0.667684 0.678368 0.518423 O\n0.678368 0.667684 0.018423 O\n0.514043 0.678753 0.164179 O\n0.909528 0.471262 0.827819 O\n0.811968 0.513318 0.168590 O\n0.331064 0.751107 0.344505 O\n0.203931 0.796069 0.750000 O\n0.217446 0.783651 0.565961 O\n0.469224 0.625387 0.834997 O\n0.678753 0.514043 0.664179 O\n0.625387 0.469224 0.334997 O\n0.922676 0.334913 0.339078 O\n0.000031 0.224655 0.566816 O\n0.003402 0.203056 0.749835 O\n0.751107 0.331064 0.844505 O\n0.783651 0.217446 0.065961 O\n0.796069 0.203931 0.250000 O\n",
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"formula_full": "Li14 V6 P16 O58",
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{
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"structure_string": "Ta2 V2 O8\n1.0\n0.000001 4.739394 3.081564\n-0.000016 4.739402 -3.081577\n-4.739404 0.000012 -3.081583\nTa V O\n2 2 8\ndirect\n0.759652 0.740349 0.500001 Ta\n0.509639 0.490360 0.000000 Ta\n0.248836 0.251164 0.500000 V\n0.998842 0.001158 0.000000 V\n0.540048 0.260394 0.800441 O\n0.058058 0.743852 0.801910 O\n0.989608 0.310828 0.699564 O\n0.506153 0.795759 0.698088 O\n0.989609 0.709955 0.300437 O\n0.506153 0.191935 0.301911 O\n0.939165 0.260395 0.199560 O\n0.454236 0.743853 0.198089 O\n",
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{
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