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{
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{
"id": "mp-1183744",
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"structure_string": "Ce1 Mg1 Hg2\n1.0\n0.000000 3.666700 3.666700\n3.666700 0.000000 3.666700\n3.666700 3.666700 0.000000\nCe Mg Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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"structure_string": "Cs2 Fe2 O4 F8\n1.0\n3.392353 6.125354 0.000000\n-3.392353 6.125354 0.000000\n0.000000 3.899015 6.747483\nCs Fe O F\n2 2 4 8\ndirect\n0.766476 0.233524 0.750000 Cs\n0.233524 0.766476 0.250000 Cs\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.494548 0.807230 0.755185 O\n0.505452 0.192770 0.244815 O\n0.192770 0.505452 0.744815 O\n0.807230 0.494548 0.255185 O\n0.725481 0.736283 0.899751 F\n0.274519 0.263717 0.100249 F\n0.263717 0.274519 0.600249 F\n0.736283 0.725481 0.399751 F\n0.264700 0.938357 0.520399 F\n0.735300 0.061643 0.479601 F\n0.061643 0.735300 0.979601 F\n0.938357 0.264700 0.020399 F\n",
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"formula_full": "Cs2 Fe2 O4 F8",
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{
"id": "mp-699599",
"created_at": "2022-09-04T14:41:08.668247Z",
"structure_string": "Li2 Ca18 Co2 P14 O56\n1.0\n12.778756 -5.223597 0.000000\n12.778756 5.223597 0.000000\n10.643496 0.000000 8.791960\nLi Ca Co P O\n2 18 2 14 56\ndirect\n0.170413 0.170413 0.170413 Li\n0.670413 0.670413 0.670413 Li\n0.074632 0.659631 0.065482 Ca\n0.948636 0.967484 0.557129 Ca\n0.967484 0.557129 0.948636 Ca\n0.565482 0.159631 0.574632 Ca\n0.908438 0.349233 0.935168 Ca\n0.574632 0.565482 0.159631 Ca\n0.849233 0.408438 0.435168 Ca\n0.448636 0.057129 0.467484 Ca\n0.467484 0.448636 0.057129 Ca\n0.159631 0.574632 0.565482 Ca\n0.349233 0.935168 0.908438 Ca\n0.057129 0.467484 0.448636 Ca\n0.435168 0.849233 0.408438 Ca\n0.408438 0.435168 0.849233 Ca\n0.935168 0.908438 0.349233 Ca\n0.659631 0.065482 0.074632 Ca\n0.065482 0.074632 0.659631 Ca\n0.557129 0.948636 0.967484 Ca\n0.501872 0.501872 0.501872 Co\n0.001872 0.001872 0.001872 Co\n0.187323 0.722562 0.684777 P\n0.306007 0.827542 0.272632 P\n0.684777 0.187323 0.722562 P\n0.722562 0.684777 0.187323 P\n0.184777 0.222562 0.687323 P\n0.772632 0.327542 0.806007 P\n0.806007 0.772632 0.327542 P\n0.270593 0.270593 0.270593 P\n0.827542 0.272632 0.306007 P\n0.327542 0.806007 0.772632 P\n0.272632 0.306007 0.827542 P\n0.687323 0.184777 0.222562 P\n0.770593 0.770593 0.770593 P\n0.222562 0.687323 0.184777 P\n0.374099 0.375080 0.652263 O\n0.854579 0.130820 0.668995 O\n0.589529 0.144915 0.896060 O\n0.183658 0.615514 0.173695 O\n0.613203 0.334791 0.888156 O\n0.341039 0.929510 0.249621 O\n0.383308 0.632083 0.847095 O\n0.364649 0.636007 0.617051 O\n0.152263 0.875080 0.874099 O\n0.388156 0.834791 0.113203 O\n0.885678 0.782683 0.605402 O\n0.136007 0.864649 0.117051 O\n0.874099 0.152263 0.875080 O\n0.173695 0.183658 0.615514 O\n0.396060 0.644915 0.089529 O\n0.929510 0.249621 0.341039 O\n0.834791 0.113203 0.388156 O\n0.782683 0.605402 0.885678 O\n0.615514 0.173695 0.183658 O\n0.749621 0.429510 0.841039 O\n0.896060 0.589529 0.144915 O\n0.668995 0.854579 0.130820 O\n0.605402 0.885678 0.782683 O\n0.644915 0.089529 0.396060 O\n0.841039 0.749621 0.429510 O\n0.385678 0.105402 0.282683 O\n0.883308 0.347095 0.132083 O\n0.168995 0.630820 0.354579 O\n0.334791 0.888156 0.613203 O\n0.249621 0.341039 0.929510 O\n0.875080 0.874099 0.152263 O\n0.652263 0.374099 0.375080 O\n0.632083 0.847095 0.383308 O\n0.636007 0.617051 0.364649 O\n0.617051 0.364649 0.636007 O\n0.354579 0.168995 0.630820 O\n0.089529 0.396060 0.644915 O\n0.429510 0.841039 0.749621 O\n0.282683 0.385678 0.105402 O\n0.812364 0.812364 0.812364 O\n0.347095 0.132083 0.883308 O\n0.312364 0.312364 0.312364 O\n0.105402 0.282683 0.385678 O\n0.144915 0.896060 0.589529 O\n0.673695 0.115514 0.683658 O\n0.847095 0.383308 0.632083 O\n0.630820 0.354579 0.168995 O\n0.130820 0.668995 0.854579 O\n0.117051 0.136007 0.864649 O\n0.132083 0.883308 0.347095 O\n0.683658 0.673695 0.115514 O\n0.375080 0.652263 0.374099 O\n0.864649 0.117051 0.136007 O\n0.888156 0.613203 0.334791 O\n0.115514 0.683658 0.673695 O\n0.113203 0.388156 0.834791 O\n",
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"elements": [
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"density": 3.088015302110842,
"density_atomic": 0.07838155707597838,
"volume": 1173.7455012640373,
"volume_molar": 7.683109375031295,
"formula_full": "Li2 Ca18 Co2 P14 O56",
"formula_reduced": "LiCa9Co(PO4)7",
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"energy": -698.1824396000001,
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"updated_at": "2021-11-28T01:35:13.031000Z",
"spacegroup": 161
},
{
"id": "mp-849324",
"created_at": "2022-09-04T14:41:08.670999Z",
"structure_string": "Li4 Mn7 P6 O24\n1.0\n6.639168 0.000000 0.000000\n-1.604436 8.149827 0.000000\n-2.765468 -2.715348 8.943378\nLi Mn P O\n4 7 6 24\ndirect\n0.448955 0.903136 0.885743 Li\n0.315220 0.427149 0.668008 Li\n0.267874 0.503194 0.391473 Li\n0.694332 0.573544 0.337800 Li\n0.071319 0.752285 0.548852 Mn\n0.279096 0.808216 0.279670 Mn\n0.015989 0.005679 0.014237 Mn\n0.660857 0.569868 0.913316 Mn\n0.347301 0.428514 0.084722 Mn\n0.724766 0.200211 0.718499 Mn\n0.918327 0.254168 0.456599 Mn\n0.098050 0.590205 0.830744 P\n0.236385 0.149534 0.773257 P\n0.599704 0.770252 0.628902 P\n0.397846 0.229536 0.374679 P\n0.765325 0.852293 0.227841 P\n0.903792 0.405322 0.163912 P\n0.125364 0.778921 0.913074 O\n0.077722 0.556803 0.662422 O\n0.248699 0.964563 0.724413 O\n0.035049 0.186081 0.669273 O\n0.220362 0.177692 0.934192 O\n0.309074 0.539182 0.904630 O\n0.118056 0.533532 0.168739 O\n0.377007 0.755109 0.501824 O\n0.251139 0.290899 0.461967 O\n0.450525 0.269984 0.775176 O\n0.543244 0.638908 0.711974 O\n0.691912 0.949890 0.748348 O\n0.278699 0.054920 0.250188 O\n0.453735 0.372222 0.299884 O\n0.549489 0.731737 0.225716 O\n0.752191 0.726583 0.543202 O\n0.606216 0.216679 0.490799 O\n0.894788 0.467603 0.840161 O\n0.695733 0.458912 0.093518 O\n0.770876 0.824554 0.062144 O\n0.962601 0.800248 0.323294 O\n0.771695 0.037429 0.285757 O\n0.931013 0.439405 0.334507 O\n0.893593 0.223982 0.080464 O\n",
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"formula_full": "Li4 Mn7 P6 O24",
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{
"id": "mp-1104494",
"created_at": "2022-09-04T14:41:08.676814Z",
"structure_string": "Lu2 Fe8 Ge4\n1.0\n7.175928 0.000000 0.000000\n0.000000 7.175928 0.000000\n0.000000 0.000000 3.857871\nLu Fe Ge\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.145444 0.590885 0.500000 Fe\n0.854556 0.409115 0.500000 Fe\n0.354556 0.090885 0.000000 Fe\n0.645444 0.909115 0.000000 Fe\n0.590885 0.145444 0.500000 Fe\n0.409115 0.854556 0.500000 Fe\n0.090885 0.354556 0.000000 Fe\n0.909115 0.645444 0.000000 Fe\n0.715509 0.715509 0.500000 Ge\n0.284491 0.284491 0.500000 Ge\n0.784491 0.215509 0.000000 Ge\n0.215509 0.784491 0.000000 Ge\n",
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{
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"structure_string": "Cs4 Na2 Mn2 F12\n1.0\n10.578806 -3.187673 0.000000\n10.578806 3.187673 0.000000\n9.618276 0.000000 5.437017\nCs Na Mn F\n4 2 2 12\ndirect\n0.126812 0.126812 0.126812 Cs\n0.873188 0.873188 0.873188 Cs\n0.284422 0.284422 0.284422 Cs\n0.715578 0.715578 0.715578 Cs\n0.596388 0.596388 0.596388 Na\n0.403612 0.403612 0.403612 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.186739 0.186739 0.736730 F\n0.736730 0.186739 0.186739 F\n0.186739 0.736730 0.186739 F\n0.813261 0.263270 0.813261 F\n0.813261 0.813261 0.263270 F\n0.263270 0.813261 0.813261 F\n0.395548 0.395548 0.821719 F\n0.821719 0.395548 0.395548 F\n0.178281 0.604452 0.604452 F\n0.604452 0.604452 0.178281 F\n0.604452 0.178281 0.604452 F\n0.395548 0.821719 0.395548 F\n",
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{
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"created_at": "2022-09-04T14:41:08.697261Z",
"structure_string": "Mg4 W4 O8\n1.0\n-2.874167 0.000000 0.000000\n-0.009180 -8.615305 0.000000\n1.178753 1.211583 8.453722\nMg W O\n4 4 8\ndirect\n0.190882 0.085824 0.306015 Mg\n0.809118 0.914176 0.693985 Mg\n0.681171 0.737181 0.369066 Mg\n0.318829 0.262819 0.630934 Mg\n0.946848 0.156386 0.970779 W\n0.686394 0.414426 0.360527 W\n0.313606 0.585574 0.639473 W\n0.053152 0.843614 0.029221 W\n0.472600 0.772120 0.842504 O\n0.854984 0.430015 0.730050 O\n0.145016 0.569985 0.269950 O\n0.527400 0.227880 0.157496 O\n0.363877 0.095554 0.771459 O\n0.751039 0.189601 0.461602 O\n0.636123 0.904446 0.228541 O\n0.248961 0.810399 0.538398 O\n",
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"formula_full": "Mg4 W4 O8",
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{
"id": "mp-1233070",
"created_at": "2022-09-04T14:41:08.702359Z",
"structure_string": "Mg1 Co4 Te8 O20\n1.0\n7.577668 0.000003 -0.144985\n0.000005 10.666159 0.000010\n-0.115209 0.000006 6.262346\nMg Co Te O\n1 4 8 20\ndirect\n0.500000 0.305425 0.250000 Mg\n0.000000 0.068512 0.250000 Co\n1.000000 0.946534 0.750000 Co\n0.500000 0.575095 0.250000 Co\n0.500000 0.434226 0.750000 Co\n0.137680 0.344892 0.493700 Te\n0.139074 0.657240 0.985819 Te\n0.342804 0.132595 0.960198 Te\n0.366755 0.848388 0.482291 Te\n0.657196 0.132595 0.539802 Te\n0.633245 0.848389 0.017708 Te\n0.860926 0.657239 0.514181 Te\n0.862320 0.344892 0.006301 Te\n1.000000 0.435078 0.250000 O\n0.000000 0.565866 0.750000 O\n0.093363 0.091724 0.946336 O\n0.153014 0.935209 0.441705 O\n0.200758 0.208155 0.323807 O\n0.191395 0.802515 0.824607 O\n0.315180 0.283152 0.774804 O\n0.308793 0.706059 0.305172 O\n0.363505 0.427729 0.430957 O\n0.350846 0.563406 0.947093 O\n0.499999 0.937650 0.250000 O\n0.500000 0.041987 0.750000 O\n0.636494 0.427729 0.069043 O\n0.649155 0.563405 0.552907 O\n0.684820 0.283151 0.725196 O\n0.691208 0.706059 0.194827 O\n0.799243 0.208155 0.176192 O\n0.808603 0.802514 0.675394 O\n0.906638 0.091723 0.553664 O\n0.846987 0.935208 0.058295 O\n",
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"formula_full": "Mg1 Co4 Te8 O20",
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{
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