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{
"id": "mp-569280",
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"structure_string": "Y4 Si5 Rh9\n1.0\n11.400331 -2.770657 0.000000\n11.400331 2.770657 0.000000\n10.726970 0.000000 4.751442\nY Si Rh\n4 5 9\ndirect\n0.948811 0.948811 0.948811 Y\n0.851090 0.851090 0.851090 Y\n0.148910 0.148910 0.148910 Y\n0.051189 0.051189 0.051189 Y\n0.278357 0.278357 0.278357 Si\n0.500000 0.500000 0.500000 Si\n0.388213 0.388213 0.388213 Si\n0.721643 0.721643 0.721643 Si\n0.611787 0.611787 0.611787 Si\n0.608317 0.608317 0.108389 Rh\n0.891611 0.391683 0.391683 Rh\n0.500000 0.000000 0.500000 Rh\n0.391683 0.891611 0.391683 Rh\n0.500000 0.500000 0.000000 Rh\n0.108389 0.608317 0.608317 Rh\n0.000000 0.500000 0.500000 Rh\n0.391683 0.391683 0.891611 Rh\n0.608317 0.108389 0.608317 Rh\n",
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{
"id": "mp-1376587",
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"structure_string": "Li2 Ti2 Si6 O16\n1.0\n7.099032 0.000000 0.000000\n-1.111134 7.103096 0.000000\n-2.036254 -3.796057 6.171646\nLi Ti Si O\n2 2 6 16\ndirect\n0.377285 0.801750 0.196099 Li\n0.622715 0.198250 0.803901 Li\n0.046584 0.122720 0.817943 Ti\n0.953416 0.877280 0.182057 Ti\n0.225442 0.732215 0.786400 Si\n0.810904 0.623225 0.538874 Si\n0.666318 0.741302 0.814029 Si\n0.333682 0.258698 0.185971 Si\n0.189096 0.376775 0.461126 Si\n0.774558 0.267785 0.213600 Si\n0.181862 0.869861 0.881976 O\n0.689114 0.713292 0.626233 O\n0.261503 0.483329 0.965285 O\n0.851231 0.364512 0.689256 O\n0.800091 0.927654 0.869437 O\n0.033437 0.749558 0.563596 O\n0.425668 0.814572 0.724755 O\n0.695802 0.715084 0.280291 O\n0.304198 0.284916 0.719709 O\n0.574332 0.185428 0.275245 O\n0.966563 0.250442 0.436404 O\n0.199909 0.072346 0.130563 O\n0.148769 0.635488 0.310744 O\n0.738497 0.516671 0.034715 O\n0.310886 0.286708 0.373767 O\n0.818138 0.130139 0.118024 O\n",
"nsites": 26,
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"elements": [
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"O"
],
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"volume": 311.2059025291061,
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"formula_full": "Li2 Ti2 Si6 O16",
"formula_reduced": "LiTiSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -103.25861631,
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"spacegroup": 2
},
{
"id": "mp-765574",
"created_at": "2022-09-04T14:48:29.015804Z",
"structure_string": "Li4 Mn2 Cu2 P4 O16\n1.0\n6.146621 0.000000 0.000000\n0.000000 4.776357 0.000000\n0.000000 0.353135 10.271530\nLi Mn Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.479370 0.781055 Mn\n0.250000 0.520630 0.218945 Mn\n0.250000 0.945928 0.714731 Cu\n0.750000 0.054072 0.285269 Cu\n0.250000 0.411611 0.900777 P\n0.750000 0.925199 0.588201 P\n0.250000 0.074801 0.411799 P\n0.750000 0.588389 0.099223 P\n0.750000 0.708121 0.956231 O\n0.250000 0.737640 0.892548 O\n0.045554 0.282695 0.834939 O\n0.454446 0.282695 0.834939 O\n0.550010 0.783616 0.660174 O\n0.949990 0.783616 0.660174 O\n0.750000 0.245741 0.590531 O\n0.250000 0.189804 0.552629 O\n0.750000 0.810196 0.447371 O\n0.250000 0.754259 0.409469 O\n0.050010 0.216384 0.339826 O\n0.449990 0.216384 0.339826 O\n0.545554 0.717305 0.165061 O\n0.954446 0.717305 0.165061 O\n0.750000 0.262360 0.107452 O\n0.250000 0.291879 0.043769 O\n",
"nsites": 28,
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"elements": [
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"P",
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],
"chemical_system": "Cu-Li-Mn-O-P",
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"volume_molar": 6.4857652463805975,
"formula_full": "Li4 Mn2 Cu2 P4 O16",
"formula_reduced": "Li2MnCu(PO4)2",
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"updated_at": "2021-11-28T01:39:46.362000Z",
"spacegroup": 11
},
{
"id": "mp-867140",
"created_at": "2022-09-04T14:48:29.274904Z",
"structure_string": "Sm1 Zn2 Ag1\n1.0\n0.000000 3.400096 3.400096\n3.400096 0.000000 3.400096\n3.400096 3.400096 0.000000\nSm Zn Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Ag\n",
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"elements": [
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"formula_full": "Sm1 Zn2 Ag1",
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"updated_at": "2021-11-28T01:39:46.379000Z",
"spacegroup": 225
},
{
"id": "mp-1190788",
"created_at": "2022-09-04T14:48:31.100821Z",
"structure_string": "Ta4 Te16 Rh4\n1.0\n3.782412 0.000000 0.000000\n0.000000 12.790703 0.000000\n0.000000 0.000000 13.569759\nTa Te Rh\n4 16 4\ndirect\n0.500000 0.946984 0.503728 Ta\n0.000000 0.053016 0.003728 Ta\n0.500000 0.731571 0.991743 Ta\n0.000000 0.268429 0.491743 Ta\n0.500000 0.933548 0.892628 Te\n0.000000 0.066452 0.392628 Te\n0.500000 0.808438 0.356304 Te\n0.000000 0.191562 0.856304 Te\n0.500000 0.652844 0.591474 Te\n0.000000 0.347156 0.091474 Te\n0.500000 0.589376 0.135760 Te\n0.000000 0.410624 0.635760 Te\n0.500000 0.434692 0.899927 Te\n0.000000 0.565308 0.399927 Te\n0.500000 0.324287 0.350161 Te\n0.000000 0.675713 0.850161 Te\n0.500000 0.150207 0.605713 Te\n0.000000 0.849793 0.105713 Te\n0.500000 0.109222 0.144767 Te\n0.000000 0.890778 0.644767 Te\n0.500000 0.464611 0.499383 Rh\n0.000000 0.535389 0.999383 Rh\n0.500000 0.246245 0.992412 Rh\n0.000000 0.753755 0.492412 Rh\n",
"nsites": 24,
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"elements": [
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"Rh"
],
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"density": 8.03586770657359,
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"volume": 656.5009850474282,
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"formula_full": "Ta4 Te16 Rh4",
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{
"id": "mp-558115",
"created_at": "2022-09-04T14:48:22.424444Z",
"structure_string": "Si40 O80\n1.0\n14.551761 -6.960310 0.000000\n14.551761 6.960310 0.000000\n11.222548 0.000000 11.586806\nSi O\n40 80\ndirect\n0.769957 0.129582 0.772842 Si\n0.813402 0.384651 0.009588 Si\n0.772825 0.030047 0.400073 Si\n0.030047 0.400073 0.772825 Si\n0.011499 0.223049 0.765151 Si\n0.227175 0.969953 0.599927 Si\n0.213594 0.213594 0.213594 Si\n0.615614 0.647578 0.233813 Si\n0.230043 0.870418 0.227158 Si\n0.615349 0.990412 0.186598 Si\n0.129582 0.772842 0.769957 Si\n0.223049 0.765151 0.011499 Si\n0.599927 0.227175 0.969953 Si\n0.766187 0.384386 0.352422 Si\n0.227158 0.230043 0.870418 Si\n0.009588 0.813402 0.384651 Si\n0.647578 0.233813 0.615614 Si\n0.026361 0.647471 0.628920 Si\n0.186598 0.615349 0.990412 Si\n0.765151 0.011499 0.223049 Si\n0.988501 0.776951 0.234849 Si\n0.371080 0.973639 0.352529 Si\n0.786406 0.786406 0.786406 Si\n0.772842 0.769957 0.129582 Si\n0.863152 0.863152 0.863152 Si\n0.776951 0.234849 0.988501 Si\n0.400073 0.772825 0.030047 Si\n0.352422 0.766187 0.384386 Si\n0.969953 0.599927 0.227175 Si\n0.384651 0.009588 0.813402 Si\n0.870418 0.227158 0.230043 Si\n0.990412 0.186598 0.615349 Si\n0.233813 0.615614 0.647578 Si\n0.352529 0.371080 0.973639 Si\n0.647471 0.628920 0.026361 Si\n0.973639 0.352529 0.371080 Si\n0.628920 0.026361 0.647471 Si\n0.234849 0.988501 0.776951 Si\n0.384386 0.352422 0.766187 Si\n0.136848 0.136848 0.136848 Si\n0.523892 0.668097 0.032275 O\n0.967725 0.476108 0.331903 O\n0.951398 0.281859 0.506976 O\n0.752366 0.344317 0.996958 O\n0.104625 0.791544 0.120807 O\n0.331903 0.967725 0.476108 O\n0.702714 0.899844 0.718377 O\n0.722007 0.893042 0.132148 O\n0.824814 0.824814 0.824814 O\n0.175186 0.175186 0.175186 O\n0.281859 0.506976 0.951398 O\n0.780036 0.996504 0.850736 O\n0.309047 0.683942 0.519623 O\n0.815221 0.333261 0.262709 O\n0.149264 0.219964 0.003496 O\n0.887544 0.916246 0.420656 O\n0.247634 0.655683 0.003042 O\n0.916246 0.420656 0.887544 O\n0.867852 0.277993 0.106958 O\n0.796783 0.146077 0.329928 O\n0.032275 0.523892 0.668097 O\n0.277993 0.106958 0.867852 O\n0.262709 0.815221 0.333261 O\n0.112456 0.083754 0.579344 O\n0.146077 0.329928 0.796783 O\n0.476108 0.331903 0.967725 O\n0.352246 0.874448 0.371404 O\n0.266834 0.972638 0.668931 O\n0.316058 0.480377 0.690953 O\n0.874448 0.371404 0.352246 O\n0.519623 0.309047 0.683942 O\n0.895375 0.208456 0.879193 O\n0.371404 0.352246 0.874448 O\n0.683942 0.519623 0.309047 O\n0.899844 0.718377 0.702714 O\n0.737291 0.184779 0.666739 O\n0.972638 0.668931 0.266834 O\n0.281623 0.297286 0.100156 O\n0.048602 0.718141 0.493024 O\n0.493024 0.048602 0.718141 O\n0.506976 0.951398 0.281859 O\n0.647754 0.125552 0.628596 O\n0.208456 0.879193 0.895375 O\n0.331069 0.733166 0.027362 O\n0.125552 0.628596 0.647754 O\n0.203217 0.853923 0.670072 O\n0.083754 0.579344 0.112456 O\n0.996504 0.850736 0.780036 O\n0.106958 0.867852 0.277993 O\n0.733166 0.027362 0.331069 O\n0.893042 0.132148 0.722007 O\n0.853923 0.670072 0.203217 O\n0.628596 0.647754 0.125552 O\n0.666739 0.737291 0.184779 O\n0.027362 0.331069 0.733166 O\n0.670072 0.203217 0.853923 O\n0.003042 0.247634 0.655683 O\n0.132148 0.722007 0.893042 O\n0.219964 0.003496 0.149264 O\n0.120807 0.104625 0.791544 O\n0.718377 0.702714 0.899844 O\n0.184779 0.666739 0.737291 O\n0.668097 0.032275 0.523892 O\n0.718141 0.493024 0.048602 O\n0.329928 0.796783 0.146077 O\n0.690953 0.316058 0.480377 O\n0.003496 0.149264 0.219964 O\n0.655683 0.003042 0.247634 O\n0.668931 0.266834 0.972638 O\n0.579344 0.112456 0.083754 O\n0.297286 0.100156 0.281623 O\n0.333261 0.262709 0.815221 O\n0.850736 0.780036 0.996504 O\n0.420656 0.887544 0.916246 O\n0.996958 0.752366 0.344317 O\n0.344317 0.996958 0.752366 O\n0.100156 0.281623 0.297286 O\n0.879193 0.895375 0.208456 O\n0.791544 0.120807 0.104625 O\n0.480377 0.690953 0.316058 O\n",
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"formula_full": "Si40 O80",
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"spacegroup": 148
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{
"id": "mp-1223494",
"created_at": "2022-09-04T14:48:28.410918Z",
"structure_string": "K1 Na1 Sr8 B6 O18\n1.0\n11.162101 0.000000 0.000000\n0.000000 6.935471 0.000000\n0.000000 3.461771 6.010519\nK Na Sr B O\n1 1 8 6 18\ndirect\n0.000000 0.911595 0.832784 K\n0.500000 0.769631 0.171074 Na\n0.718659 0.138745 0.568895 Sr\n0.779875 0.708231 0.429496 Sr\n0.281341 0.138745 0.568895 Sr\n0.220125 0.708231 0.429496 Sr\n0.750312 0.276707 0.999513 Sr\n0.249688 0.276707 0.999513 Sr\n0.000000 0.413010 0.287294 Sr\n0.500000 0.699514 0.716280 Sr\n0.747928 0.706604 0.000813 B\n0.252072 0.706604 0.000813 B\n0.000000 0.966545 0.340024 B\n0.500000 0.306859 0.659079 B\n0.000000 0.380617 0.748389 B\n0.500000 0.128060 0.249898 B\n0.000000 0.797735 0.289103 O\n0.500000 0.084496 0.716979 O\n0.000000 0.449237 0.902049 O\n0.500000 0.352102 0.102198 O\n0.607407 0.424522 0.624220 O\n0.892321 0.051002 0.372395 O\n0.392593 0.424522 0.624220 O\n0.107679 0.051002 0.372395 O\n0.745725 0.905489 0.001927 O\n0.254275 0.905489 0.001927 O\n0.775940 0.509345 0.195326 O\n0.724011 0.705455 0.803786 O\n0.224060 0.509345 0.195326 O\n0.275989 0.705455 0.803786 O\n0.892366 0.338225 0.668394 O\n0.607055 0.003875 0.327660 O\n0.107634 0.338225 0.668394 O\n0.392945 0.003875 0.327660 O\n",
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{
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