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{
"id": "mp-1229109",
"created_at": "2022-09-04T14:39:09.138310Z",
"structure_string": "Cs2 Os1 Br1 Cl1 F4\n1.0\n-3.639443 3.639443 4.363197\n3.639443 -3.639443 4.363197\n3.639443 3.639443 -4.363197\nCs Os Br Cl F\n2 1 1 1 4\ndirect\n0.748664 0.248664 0.500000 Cs\n0.248664 0.748664 0.500000 Cs\n0.999733 0.999733 0.000000 Os\n0.286922 0.286922 0.000000 Br\n0.730116 0.730116 0.000000 Cl\n0.806768 0.806768 0.616785 F\n0.189983 0.189983 0.383215 F\n0.189983 0.806768 0.000000 F\n0.806768 0.189983 0.000000 F\n",
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"formula_full": "Cs2 Os1 Br1 Cl1 F4",
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{
"id": "mp-703684",
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"structure_string": "Mn2 H24 N4 Cl8 O4\n1.0\n-2.838769 -5.591220 4.219303\n6.266775 0.001661 4.217705\n-3.485366 5.679297 5.185180\nMn H N Cl O\n2 24 4 8 4\ndirect\n0.499639 0.500324 0.500340 Mn\n0.001169 0.000948 0.999644 Mn\n0.426037 0.426158 0.168288 H\n0.926353 0.926257 0.667621 H\n0.074250 0.074042 0.667316 H\n0.574063 0.573898 0.167833 H\n0.926170 0.073993 0.331978 H\n0.425540 0.573646 0.832861 H\n0.573498 0.425946 0.832171 H\n0.074203 0.926235 0.331874 H\n0.086218 0.570491 0.321331 H\n0.587476 0.070024 0.821311 H\n0.429167 0.911862 0.321050 H\n0.928238 0.413211 0.821098 H\n0.070337 0.412393 0.178991 H\n0.571156 0.912476 0.678499 H\n0.587910 0.928200 0.179139 H\n0.086666 0.429281 0.678906 H\n0.570883 0.086289 0.321453 H\n0.070144 0.587493 0.821127 H\n0.911865 0.428731 0.321088 H\n0.413285 0.928031 0.821224 H\n0.413558 0.069962 0.178482 H\n0.912463 0.571242 0.678467 H\n0.928648 0.586850 0.178551 H\n0.429231 0.086729 0.679198 H\n0.500391 0.999089 0.250030 N\n0.999389 0.500350 0.749890 N\n0.999287 0.499587 0.249989 N\n0.500302 0.999329 0.750062 N\n0.241793 0.241194 0.022036 Cl\n0.740330 0.741250 0.521565 Cl\n0.739721 0.259833 0.478043 Cl\n0.241140 0.759595 0.978029 Cl\n0.760034 0.241011 0.977736 Cl\n0.258609 0.741036 0.477940 Cl\n0.259146 0.260250 0.522840 Cl\n0.760782 0.760256 0.022126 Cl\n0.000787 0.000843 0.262693 O\n0.500167 0.500842 0.763244 O\n0.499657 0.500619 0.237202 O\n0.000298 0.000206 0.736737 O\n",
"nsites": 42,
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"elements": [
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"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mn-N-O",
"density": 1.8523185792470251,
"density_atomic": 0.08712919142929615,
"volume": 482.0428069056773,
"volume_molar": 6.911737227455926,
"formula_full": "Mn2 H24 N4 Cl8 O4",
"formula_reduced": "MnH12N2(Cl2O)2",
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"energy": -211.64092182,
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"energy_uncorrected": -199.20092182,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.528000Z",
"spacegroup": 121
},
{
"id": "mp-1075475",
"created_at": "2022-09-04T14:39:09.197959Z",
"structure_string": "Mg10 Si12\n1.0\n5.302349 0.000000 0.000000\n-0.648586 5.485489 0.000000\n-1.624731 -0.340225 13.498643\nMg Si\n10 12\ndirect\n0.868211 0.901754 0.030142 Mg\n0.411198 0.174492 0.316906 Mg\n0.950678 0.490486 0.615144 Mg\n0.122146 0.908729 0.463287 Mg\n0.649551 0.537865 0.187029 Mg\n0.814950 0.654105 0.830006 Mg\n0.473366 0.789736 0.655563 Mg\n0.946342 0.397714 0.383573 Mg\n0.294339 0.553066 0.997252 Mg\n0.377034 0.026063 0.879803 Mg\n0.769204 0.387321 0.002269 Si\n0.093036 0.310095 0.145677 Si\n0.392715 0.413502 0.504107 Si\n0.671937 0.073883 0.514162 Si\n0.270099 0.507507 0.803995 Si\n0.402622 0.988232 0.117548 Si\n0.575900 0.713089 0.389521 Si\n0.495046 0.281231 0.699383 Si\n0.003462 0.990336 0.659564 Si\n0.193642 0.711133 0.242674 Si\n0.841892 0.024987 0.239385 Si\n0.882632 0.157420 0.819383 Si\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.4533540399369187,
"density_atomic": 0.056033649744145826,
"volume": 392.6212213634803,
"volume_molar": 10.747364820063625,
"formula_full": "Mg10 Si12",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy": -77.87281356999999,
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"updated_at": "2021-11-28T01:34:34.038000Z",
"spacegroup": 1
},
{
"id": "mp-12510",
"created_at": "2022-09-04T14:39:09.199036Z",
"structure_string": "La3 Sn3 Pd3\n1.0\n3.868189 -6.699900 0.000000\n3.868189 6.699900 0.000000\n0.000000 0.000000 4.229114\nLa Sn Pd\n3 3 3\ndirect\n0.000000 0.585557 0.000000 La\n0.414443 0.414443 0.000000 La\n0.585557 0.000000 0.000000 La\n0.752131 0.752131 0.500000 Sn\n0.000000 0.247869 0.500000 Sn\n0.247869 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n",
"nsites": 9,
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"elements": [
"La",
"Sn",
"Pd"
],
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"density": 8.272916855004551,
"density_atomic": 0.041056990804080894,
"volume": 219.2074924084655,
"volume_molar": 14.66775972144901,
"formula_full": "La3 Sn3 Pd3",
"formula_reduced": "LaSnPd",
"formula_anonymous": "ABC",
"energy": -50.87326042,
"energy_per_atom": -5.652584491111111,
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"updated_at": "2021-11-28T01:34:27.481000Z",
"spacegroup": 189
},
{
"id": "mp-505278",
"created_at": "2022-09-04T14:39:09.202009Z",
"structure_string": "Zr18 Ni4 P8\n1.0\n12.068318 0.000000 0.000000\n0.000000 12.068318 0.000000\n0.000000 0.000000 3.705379\nZr Ni P\n18 4 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.102473 0.181170 0.500000 Zr\n0.181170 0.897527 0.500000 Zr\n0.818830 0.102473 0.500000 Zr\n0.897527 0.818830 0.500000 Zr\n0.397527 0.681170 0.500000 Zr\n0.602473 0.318830 0.500000 Zr\n0.681170 0.602473 0.500000 Zr\n0.318830 0.397527 0.500000 Zr\n0.095726 0.404274 0.000000 Zr\n0.404274 0.904274 0.000000 Zr\n0.595726 0.095726 0.000000 Zr\n0.904274 0.595726 0.000000 Zr\n0.380417 0.119583 0.500000 Zr\n0.119583 0.619583 0.500000 Zr\n0.880417 0.380417 0.500000 Zr\n0.619583 0.880417 0.500000 Zr\n0.253849 0.246151 0.000000 Ni\n0.246151 0.746151 0.000000 Ni\n0.753849 0.253849 0.000000 Ni\n0.746151 0.753849 0.000000 Ni\n0.224381 0.056680 0.000000 P\n0.056680 0.775619 0.000000 P\n0.943320 0.224381 0.000000 P\n0.775619 0.943320 0.000000 P\n0.275619 0.556680 0.000000 P\n0.724381 0.443320 0.000000 P\n0.556680 0.724381 0.000000 P\n0.443320 0.275619 0.000000 P\n",
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"elements": [
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],
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"density": 6.537312838996103,
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"volume": 539.6673282779577,
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"formula_full": "Zr18 Ni4 P8",
"formula_reduced": "Zr9(NiP2)2",
"formula_anonymous": "A2B4C9",
"energy": -249.71482943,
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"updated_at": "2021-11-28T01:34:31.277000Z",
"spacegroup": 127
},
{
"id": "mp-1212372",
"created_at": "2022-09-04T14:39:09.410550Z",
"structure_string": "Li3 Ir1 F6\n1.0\n-3.452548 -5.628352 1.326343\n-2.441088 5.081694 -0.621908\n0.636403 1.881456 -6.109317\nLi Ir F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ir\n0.121913 0.397511 0.835008 F\n0.878087 0.602489 0.164992 F\n0.903890 0.775236 0.742371 F\n0.096110 0.224764 0.257629 F\n0.632945 0.895969 0.922867 F\n0.367055 0.104031 0.077133 F\n",
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"elements": [
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"Ir",
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],
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"density": 3.0349468105969786,
"density_atomic": 0.05588739097590394,
"volume": 178.93123699962192,
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"formula_full": "Li3 Ir1 F6",
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"formula_anonymous": "AB3C6",
"energy": -50.33409419,
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"updated_at": "2021-11-28T01:34:35.539000Z",
"spacegroup": 2
},
{
"id": "mp-1219719",
"created_at": "2022-09-04T14:39:09.146492Z",
"structure_string": "Sm4 V20 Cu15 O60\n1.0\n11.106222 -5.241872 0.000000\n11.106222 5.241872 0.000000\n8.632183 0.000000 8.735606\nSm V Cu O\n4 20 15 60\ndirect\n0.800946 0.800946 0.800946 Sm\n0.600754 0.600754 0.600754 Sm\n0.399246 0.399246 0.399246 Sm\n0.199054 0.199054 0.199054 Sm\n0.902350 0.902350 0.902350 V\n0.097650 0.097650 0.097650 V\n0.300060 0.300060 0.300060 V\n0.699940 0.699940 0.699940 V\n0.500000 0.500000 0.500000 V\n0.190899 0.712615 0.194250 V\n0.400814 0.897755 0.402512 V\n0.599186 0.102245 0.597488 V\n0.000000 0.500000 0.000000 V\n0.809101 0.287385 0.805750 V\n0.194250 0.190899 0.712615 V\n0.402512 0.400814 0.897755 V\n0.597488 0.599186 0.102245 V\n0.000000 0.000000 0.500000 V\n0.805750 0.809101 0.287385 V\n0.287385 0.805750 0.809101 V\n0.500000 0.000000 0.000000 V\n0.712615 0.194250 0.190899 V\n0.102245 0.597488 0.599186 V\n0.897755 0.402512 0.400814 V\n0.500000 0.000000 0.500000 Cu\n0.699736 0.200603 0.700405 Cu\n0.898195 0.402001 0.900301 Cu\n0.300264 0.799397 0.299595 Cu\n0.101805 0.597999 0.099699 Cu\n0.099699 0.101805 0.597999 Cu\n0.299595 0.300264 0.799397 Cu\n0.500000 0.500000 0.000000 Cu\n0.900301 0.898195 0.402001 Cu\n0.700405 0.699736 0.200603 Cu\n0.402001 0.900301 0.898195 Cu\n0.597999 0.099699 0.101805 Cu\n0.799397 0.299595 0.300264 Cu\n0.200603 0.700405 0.699736 Cu\n0.000000 0.500000 0.500000 Cu\n0.196162 0.380073 0.671139 O\n0.999472 0.179228 0.469894 O\n0.790783 0.976189 0.285642 O\n0.599215 0.774761 0.075392 O\n0.399568 0.575418 0.876475 O\n0.000528 0.820772 0.530106 O\n0.803838 0.619927 0.328861 O\n0.600432 0.424582 0.123525 O\n0.400785 0.225239 0.924608 O\n0.209217 0.023811 0.714358 O\n0.084608 0.896043 0.212514 O\n0.883954 0.700717 0.004618 O\n0.682346 0.507761 0.802784 O\n0.480886 0.303330 0.604223 O\n0.282469 0.109335 0.400613 O\n0.116046 0.299283 0.995382 O\n0.915392 0.103957 0.787486 O\n0.717531 0.890665 0.599387 O\n0.519114 0.696670 0.395777 O\n0.317654 0.492239 0.197216 O\n0.123525 0.600432 0.424582 O\n0.924608 0.400785 0.225239 O\n0.714358 0.209217 0.023811 O\n0.530106 0.000528 0.820772 O\n0.328861 0.803838 0.619927 O\n0.075392 0.599215 0.774761 O\n0.876475 0.399568 0.575418 O\n0.671139 0.196162 0.380073 O\n0.469894 0.999472 0.179228 O\n0.285642 0.790783 0.976189 O\n0.395777 0.519114 0.696670 O\n0.197216 0.317654 0.492239 O\n0.995382 0.116046 0.299283 O\n0.787486 0.915392 0.103957 O\n0.599387 0.717531 0.890665 O\n0.802784 0.682346 0.507761 O\n0.604223 0.480886 0.303330 O\n0.400613 0.282469 0.109335 O\n0.212514 0.084608 0.896043 O\n0.004618 0.883954 0.700717 O\n0.303330 0.604223 0.480886 O\n0.109335 0.400613 0.282469 O\n0.896043 0.212514 0.084608 O\n0.700717 0.004618 0.883954 O\n0.507761 0.802784 0.682346 O\n0.890665 0.599387 0.717531 O\n0.696670 0.395777 0.519114 O\n0.492239 0.197216 0.317654 O\n0.299283 0.995382 0.116046 O\n0.103957 0.787486 0.915392 O\n0.976189 0.285642 0.790783 O\n0.774761 0.075392 0.599215 O\n0.575418 0.876475 0.399568 O\n0.380073 0.671139 0.196162 O\n0.179228 0.469894 0.999472 O\n0.225239 0.924608 0.400785 O\n0.023811 0.714358 0.209217 O\n0.820772 0.530106 0.000528 O\n0.619927 0.328861 0.803838 O\n0.424582 0.123525 0.600432 O\n",
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"formula_full": "Sm4 V20 Cu15 O60",
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"energy": -771.36603458,
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{
"id": "mp-1033445",
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"structure_string": "Sr1 Mg6 Cd1 O8\n1.0\n8.974466 -0.000000 0.000000\n0.000000 4.556663 0.000000\n0.000000 0.000000 4.556663\nSr Mg Cd O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257443 0.000000 0.500000 Mg\n0.742557 -0.000000 0.500000 Mg\n0.257443 0.500000 -0.000000 Mg\n0.742557 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Cd\n0.258176 -0.000000 0.000000 O\n0.741824 0.000000 -0.000000 O\n0.252866 0.500000 0.500000 O\n0.747134 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Sr1 Mg6 Cd1 O8",
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{
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