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{
"id": "mp-754522",
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"structure_string": "Li4 V4 Co4 O16\n1.0\n4.949428 0.000000 0.000000\n0.000000 6.070351 0.000000\n0.000000 0.000000 10.560030\nLi V Co O\n4 4 4 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.931175 0.750000 0.905719 V\n0.568825 0.750000 0.405719 V\n0.431175 0.250000 0.594281 V\n0.068825 0.250000 0.094281 V\n0.488771 0.750000 0.730233 Co\n0.011229 0.750000 0.230233 Co\n0.988771 0.250000 0.769767 Co\n0.511229 0.250000 0.269767 Co\n0.777878 0.522687 0.829551 O\n0.722122 0.522687 0.329551 O\n0.704749 0.750000 0.557029 O\n0.282068 0.750000 0.905753 O\n0.217932 0.750000 0.405753 O\n0.795251 0.750000 0.057029 O\n0.777878 0.977313 0.829551 O\n0.722122 0.977313 0.329551 O\n0.222122 0.022687 0.170449 O\n0.277878 0.022687 0.670449 O\n0.295251 0.250000 0.442971 O\n0.204749 0.250000 0.942971 O\n0.782068 0.250000 0.594247 O\n0.717932 0.250000 0.094247 O\n0.277878 0.477313 0.670449 O\n0.222122 0.477313 0.170449 O\n",
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{
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"structure_string": "Ca4 Sn8 P8 O32\n1.0\n2.639327 9.069031 0.000000\n-2.639327 9.069031 0.000000\n0.000000 8.823555 17.174423\nCa Sn P O\n4 8 8 32\ndirect\n0.468241 0.864093 0.837440 Ca\n0.135907 0.531759 0.662560 Ca\n0.864093 0.468241 0.337440 Ca\n0.531759 0.135907 0.162560 Ca\n0.182248 0.630842 0.978359 Sn\n0.369158 0.817752 0.521641 Sn\n0.817752 0.369158 0.021641 Sn\n0.500000 0.000000 0.000000 Sn\n0.630842 0.182248 0.478359 Sn\n0.677142 0.322858 0.250000 Sn\n0.322858 0.677142 0.750000 Sn\n0.000000 0.500000 0.500000 Sn\n0.050174 0.494191 0.865140 P\n0.721322 0.233970 0.616467 P\n0.949826 0.505809 0.134860 P\n0.233970 0.721322 0.116467 P\n0.494191 0.050174 0.365140 P\n0.505809 0.949826 0.634860 P\n0.278678 0.766030 0.383533 P\n0.766030 0.278678 0.883533 P\n0.746581 0.808467 0.105943 O\n0.673223 0.472916 0.919649 O\n0.808467 0.746581 0.605943 O\n0.766804 0.376327 0.557866 O\n0.204182 0.351634 0.069055 O\n0.563502 0.341554 0.695979 O\n0.623673 0.233196 0.942134 O\n0.928197 0.982724 0.125424 O\n0.233196 0.623673 0.442134 O\n0.527084 0.326777 0.580351 O\n0.829465 0.453109 0.140688 O\n0.591264 0.949110 0.290623 O\n0.326777 0.527084 0.080351 O\n0.982724 0.928197 0.625424 O\n0.253419 0.191533 0.894057 O\n0.170535 0.546891 0.859312 O\n0.949110 0.591264 0.790623 O\n0.376327 0.766804 0.057866 O\n0.453109 0.829465 0.640688 O\n0.408736 0.050890 0.709377 O\n0.017276 0.071803 0.374576 O\n0.351634 0.204182 0.569055 O\n0.071803 0.017276 0.874576 O\n0.341554 0.563502 0.195979 O\n0.472916 0.673223 0.419649 O\n0.191533 0.253419 0.394057 O\n0.050890 0.408736 0.209377 O\n0.648366 0.795818 0.430945 O\n0.795818 0.648366 0.930945 O\n0.658446 0.436498 0.804021 O\n0.436498 0.658446 0.304021 O\n0.546891 0.170535 0.359312 O\n",
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"elements": [
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"volume": 822.1787311227131,
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"formula_full": "Ca4 Sn8 P8 O32",
"formula_reduced": "CaSn2(PO4)2",
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"energy": -375.90822953,
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"spacegroup": 15
},
{
"id": "mp-675067",
"created_at": "2022-09-04T14:46:57.597647Z",
"structure_string": "Sm4 Zn2 S8\n1.0\n-4.158576 4.158576 4.441097\n4.158576 -4.158576 4.441097\n4.158576 4.158576 -4.441097\nSm Zn S\n4 2 8\ndirect\n0.875000 0.479239 0.104239 Sm\n0.229239 0.125000 0.604239 Sm\n0.375000 0.770761 0.895761 Sm\n0.520761 0.625000 0.395761 Sm\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.646646 0.993389 0.781125 S\n0.103354 0.384479 0.846743 S\n0.743389 0.896646 0.281125 S\n0.006611 0.787736 0.653257 S\n0.212264 0.865521 0.218875 S\n0.134479 0.353354 0.346743 S\n0.537736 0.256611 0.153257 S\n0.615521 0.462264 0.718875 S\n",
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"formula_full": "Sm4 Zn2 S8",
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"spacegroup": 122
},
{
"id": "mp-22636",
"created_at": "2022-09-04T14:46:58.014566Z",
"structure_string": "Ta4 Ni4 Ge4\n1.0\n3.774063 0.000000 0.000000\n0.000000 6.297710 0.000000\n0.000000 0.000000 7.219730\nTa Ni Ge\n4 4 4\ndirect\n0.250000 0.517019 0.324116 Ta\n0.250000 0.017019 0.175884 Ta\n0.750000 0.982981 0.824116 Ta\n0.750000 0.482981 0.675884 Ta\n0.750000 0.838726 0.428837 Ni\n0.250000 0.161274 0.571163 Ni\n0.750000 0.338726 0.071163 Ni\n0.250000 0.661274 0.928837 Ni\n0.750000 0.717395 0.115891 Ge\n0.250000 0.782605 0.615891 Ge\n0.250000 0.282605 0.884109 Ge\n0.750000 0.217395 0.384109 Ge\n",
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],
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"density": 12.087661220868483,
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"formula_full": "Ta4 Ni4 Ge4",
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{
"id": "mp-767727",
"created_at": "2022-09-04T14:46:57.701277Z",
"structure_string": "Li4 Mn8 O4 F20\n1.0\n4.674353 0.000000 0.000000\n0.000000 17.461897 0.000000\n0.000000 0.000000 5.023232\nLi Mn O F\n4 8 4 20\ndirect\n0.003995 0.384449 0.245565 Li\n0.003995 0.615551 0.745565 Li\n0.496005 0.884449 0.245565 Li\n0.496005 0.115551 0.745565 Li\n0.027561 0.278234 0.755545 Mn\n0.994178 0.055520 0.251743 Mn\n0.027561 0.721766 0.255545 Mn\n0.994178 0.944480 0.751743 Mn\n0.505822 0.555520 0.251743 Mn\n0.472439 0.778234 0.755545 Mn\n0.505822 0.444480 0.751743 Mn\n0.472439 0.221766 0.255545 Mn\n0.245010 0.289634 0.065890 O\n0.245010 0.710366 0.565890 O\n0.254990 0.210366 0.565890 O\n0.254990 0.789634 0.065890 O\n0.233243 0.628954 0.082966 F\n0.233243 0.371046 0.582966 F\n0.223623 0.040153 0.572628 F\n0.223623 0.959847 0.072628 F\n0.276377 0.459847 0.072628 F\n0.276377 0.540153 0.572628 F\n0.266757 0.871046 0.582966 F\n0.266757 0.128954 0.082966 F\n0.735734 0.791359 0.440169 F\n0.735734 0.208641 0.940169 F\n0.712341 0.866068 0.912422 F\n0.712341 0.133932 0.412422 F\n0.726594 0.462513 0.423070 F\n0.726594 0.537487 0.923070 F\n0.773406 0.037487 0.923070 F\n0.773406 0.962513 0.423070 F\n0.787659 0.366068 0.912422 F\n0.787659 0.633932 0.412422 F\n0.764266 0.291359 0.440169 F\n0.764266 0.708641 0.940169 F\n",
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{
"id": "mp-745190",
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"structure_string": "Co4 H48 S4 O40\n1.0\n3.695815 4.990960 0.000000\n-3.695815 4.990960 0.000000\n0.000000 3.872853 24.489964\nCo H S O\n4 48 4 40\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.983684 0.016316 0.750000 Co\n0.016316 0.983684 0.250000 Co\n0.024874 0.658426 0.579833 H\n0.341574 0.975126 0.920167 H\n0.975126 0.341574 0.420167 H\n0.658426 0.024874 0.079833 H\n0.281131 0.648220 0.557310 H\n0.351780 0.718869 0.942690 H\n0.718869 0.351780 0.442690 H\n0.648220 0.281131 0.057310 H\n0.730011 0.306872 0.566753 H\n0.693128 0.269989 0.933247 H\n0.269989 0.693128 0.433247 H\n0.306872 0.730011 0.066753 H\n0.672689 0.072615 0.584354 H\n0.927385 0.327311 0.915646 H\n0.327311 0.927385 0.415646 H\n0.072615 0.672689 0.084354 H\n0.296141 0.246963 0.497201 H\n0.753037 0.703859 0.002799 H\n0.703859 0.753037 0.502799 H\n0.246963 0.296141 0.997201 H\n0.330457 0.068258 0.551500 H\n0.931742 0.669543 0.948500 H\n0.669543 0.931742 0.448500 H\n0.068258 0.330457 0.051500 H\n0.312157 0.053490 0.802316 H\n0.946510 0.687843 0.697684 H\n0.687843 0.946510 0.197684 H\n0.053490 0.312157 0.302316 H\n0.346773 0.789420 0.799191 H\n0.210580 0.653227 0.700809 H\n0.653227 0.210580 0.200809 H\n0.789420 0.346773 0.299191 H\n0.962601 0.448251 0.780755 H\n0.551749 0.037399 0.719245 H\n0.037399 0.551749 0.219245 H\n0.448251 0.962601 0.280755 H\n0.889357 0.283183 0.829193 H\n0.716817 0.110643 0.670807 H\n0.110643 0.716817 0.170807 H\n0.283183 0.889357 0.329193 H\n0.250744 0.076986 0.655565 H\n0.923014 0.749256 0.844435 H\n0.749256 0.923014 0.344435 H\n0.076986 0.250744 0.155565 H\n0.127059 0.314734 0.679212 H\n0.685266 0.872941 0.820788 H\n0.872941 0.685266 0.320788 H\n0.314734 0.127059 0.179212 H\n0.578417 0.691283 0.622340 S\n0.308717 0.421583 0.877660 S\n0.421583 0.308717 0.377660 S\n0.691283 0.578417 0.122340 S\n0.814175 0.650876 0.635731 O\n0.349124 0.185825 0.864269 O\n0.185825 0.349124 0.364269 O\n0.650876 0.814175 0.135731 O\n0.445927 0.588720 0.665987 O\n0.411280 0.554073 0.834013 O\n0.554073 0.411280 0.334013 O\n0.588720 0.445927 0.165987 O\n0.578830 0.599079 0.569032 O\n0.400921 0.421170 0.930968 O\n0.421170 0.400921 0.430968 O\n0.599079 0.578830 0.069032 O\n0.468741 0.946213 0.614337 O\n0.053787 0.531259 0.885663 O\n0.531259 0.053787 0.385663 O\n0.946213 0.468741 0.114337 O\n0.126020 0.679932 0.546538 O\n0.320068 0.873980 0.953462 O\n0.873980 0.320068 0.453462 O\n0.679932 0.126020 0.046538 O\n0.797779 0.140009 0.570433 O\n0.859991 0.202221 0.929567 O\n0.202221 0.859991 0.429567 O\n0.140009 0.797779 0.070433 O\n0.246722 0.123897 0.518878 O\n0.876103 0.753278 0.981122 O\n0.753278 0.876103 0.481122 O\n0.123897 0.246722 0.018878 O\n0.315176 0.941362 0.776830 O\n0.058638 0.684824 0.723170 O\n0.684824 0.058638 0.223170 O\n0.941362 0.315176 0.276830 O\n0.903371 0.316346 0.789601 O\n0.683654 0.096629 0.710399 O\n0.096629 0.683654 0.210399 O\n0.316346 0.903371 0.289601 O\n0.114736 0.162774 0.678178 O\n0.837226 0.885264 0.821822 O\n0.885264 0.837226 0.321822 O\n0.162774 0.114736 0.178178 O\n",
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{
"id": "mp-29685",
"created_at": "2022-09-04T14:46:57.708087Z",
"structure_string": "Rb2 Ag10 Se6\n1.0\n6.090856 0.000000 0.000000\n0.000000 6.090856 0.000000\n0.000000 0.000000 11.481449\nRb Ag Se\n2 10 6\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.797881 0.297881 0.811395 Ag\n0.297881 0.797881 0.188605 Ag\n0.702119 0.797881 0.811395 Ag\n0.797881 0.702119 0.188605 Ag\n0.500000 0.500000 0.000000 Ag\n0.202119 0.297881 0.188605 Ag\n0.000000 0.000000 0.000000 Ag\n0.297881 0.202119 0.811395 Ag\n0.702119 0.202119 0.188605 Ag\n0.202119 0.702119 0.811395 Ag\n0.500000 0.500000 0.324524 Se\n0.000000 0.000000 0.675476 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.500000 0.675476 Se\n0.000000 0.000000 0.324524 Se\n0.500000 0.000000 0.000000 Se\n",
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{
"id": "mp-850855",
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"structure_string": "Mn4 O2 F6\n1.0\n4.862584 -0.087297 0.000000\n-0.087297 4.862585 0.000000\n0.000000 0.000000 6.336403\nMn O F\n4 2 6\ndirect\n0.964425 0.964426 0.000000 Mn\n0.035577 0.035577 0.500000 Mn\n0.500000 0.500001 0.250001 Mn\n0.500002 0.500001 0.749998 Mn\n0.334711 0.334711 0.500000 O\n0.665288 0.665288 0.000000 O\n0.203750 0.796249 0.250000 F\n0.203750 0.796249 0.750000 F\n0.281940 0.281940 0.000000 F\n0.718059 0.718059 0.500000 F\n0.796249 0.203750 0.250000 F\n0.796249 0.203750 0.750000 F\n",
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