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{
"id": "mp-1226287",
"created_at": "2022-09-04T14:40:44.287648Z",
"structure_string": "Cr1 Co1 Pt2\n1.0\n8.735420 -1.350033 0.000000\n8.735420 1.350033 0.000000\n8.526776 0.000000 2.328999\nCr Co Pt\n1 1 2\ndirect\n0.745417 0.745417 0.745417 Cr\n0.005712 0.005712 0.005712 Co\n0.493291 0.493291 0.493291 Pt\n0.255580 0.255580 0.255580 Pt\n",
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{
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"formula_full": "Li12 Co4 O8 F4",
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"updated_at": "2021-11-28T01:35:10.774000Z",
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},
{
"id": "mp-1005895",
"created_at": "2022-09-04T14:40:52.809828Z",
"structure_string": "Sm6 Gd2\n1.0\n3.637167 -6.299758 0.000000\n3.637167 6.299758 0.000000\n0.000000 0.000000 5.884404\nSm Gd\n6 2\ndirect\n0.169265 0.338531 0.250000 Sm\n0.661469 0.830735 0.250000 Sm\n0.169265 0.830735 0.250000 Sm\n0.830735 0.661469 0.750000 Sm\n0.338531 0.169265 0.750000 Sm\n0.830735 0.169265 0.750000 Sm\n0.333333 0.666667 0.750000 Gd\n0.666667 0.333333 0.250000 Gd\n",
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"density": 7.492016773361367,
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"formula_full": "Sm6 Gd2",
"formula_reduced": "Sm3Gd",
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"updated_at": "2021-11-28T01:35:01.290000Z",
"spacegroup": 194
},
{
"id": "mp-738361",
"created_at": "2022-09-04T14:40:44.310567Z",
"structure_string": "Si34 C2 O68\n1.0\n0.000000 10.007027 10.007027\n10.007027 0.000000 10.007027\n10.007027 10.007027 0.000000\nSi C O\n34 2 68\ndirect\n0.500000 0.500000 0.500000 Si\n0.750000 0.750000 0.750000 Si\n0.776777 0.407741 0.407741 Si\n0.407741 0.776777 0.407741 Si\n0.407741 0.407741 0.776777 Si\n0.407741 0.407741 0.407741 Si\n0.473223 0.842259 0.842259 Si\n0.842259 0.473223 0.842259 Si\n0.842259 0.842259 0.473223 Si\n0.842259 0.842259 0.842259 Si\n0.860585 0.254325 0.254325 Si\n0.254325 0.860585 0.630765 Si\n0.254325 0.630765 0.860585 Si\n0.630765 0.254325 0.254325 Si\n0.254325 0.254325 0.860585 Si\n0.860585 0.630765 0.254325 Si\n0.630765 0.860585 0.254325 Si\n0.254325 0.254325 0.630765 Si\n0.254325 0.860585 0.254325 Si\n0.630765 0.254325 0.860585 Si\n0.860585 0.254325 0.630765 Si\n0.254325 0.630765 0.254325 Si\n0.389415 0.995675 0.995675 Si\n0.995675 0.389415 0.619235 Si\n0.995675 0.619235 0.389415 Si\n0.619235 0.995675 0.995675 Si\n0.995675 0.995675 0.389415 Si\n0.389415 0.619235 0.995675 Si\n0.619235 0.389415 0.995675 Si\n0.995675 0.995675 0.619235 Si\n0.995675 0.389415 0.995675 Si\n0.619235 0.995675 0.389415 Si\n0.389415 0.995675 0.619235 Si\n0.995675 0.619235 0.995675 Si\n0.250000 0.250000 0.250000 C\n0.000000 0.000000 0.000000 C\n0.638420 0.453860 0.453860 O\n0.453860 0.638420 0.453860 O\n0.453860 0.453860 0.638420 O\n0.453860 0.453860 0.453860 O\n0.611580 0.796140 0.796140 O\n0.796140 0.611580 0.796140 O\n0.796140 0.796140 0.611580 O\n0.796140 0.796140 0.796140 O\n0.820031 0.330865 0.330865 O\n0.330865 0.820031 0.518238 O\n0.330865 0.518238 0.820031 O\n0.518238 0.330865 0.330865 O\n0.330865 0.330865 0.820031 O\n0.820031 0.518238 0.330865 O\n0.518238 0.820031 0.330865 O\n0.330865 0.330865 0.518238 O\n0.330865 0.820031 0.330865 O\n0.518238 0.330865 0.820031 O\n0.820031 0.330865 0.518238 O\n0.330865 0.518238 0.330865 O\n0.429969 0.919135 0.919135 O\n0.919135 0.429969 0.731762 O\n0.919135 0.731762 0.429969 O\n0.731762 0.919135 0.919135 O\n0.919135 0.919135 0.429969 O\n0.429969 0.731762 0.919135 O\n0.731762 0.429969 0.919135 O\n0.919135 0.919135 0.731762 O\n0.919135 0.429969 0.919135 O\n0.731762 0.919135 0.429969 O\n0.429969 0.919135 0.731762 O\n0.919135 0.731762 0.919135 O\n0.748202 0.251798 0.251798 O\n0.251798 0.748202 0.748202 O\n0.251798 0.251798 0.748202 O\n0.748202 0.748202 0.251798 O\n0.251798 0.748202 0.251798 O\n0.748202 0.251798 0.748202 O\n0.501798 0.998202 0.998202 O\n0.998202 0.501798 0.501798 O\n0.998202 0.998202 0.501798 O\n0.501798 0.501798 0.998202 O\n0.998202 0.501798 0.998202 O\n0.501798 0.998202 0.501798 O\n0.938969 0.311031 0.125000 O\n0.311031 0.938969 0.625000 O\n0.125000 0.625000 0.938969 O\n0.625000 0.125000 0.311031 O\n0.311031 0.125000 0.938969 O\n0.938969 0.625000 0.311031 O\n0.625000 0.938969 0.125000 O\n0.125000 0.311031 0.625000 O\n0.125000 0.938969 0.311031 O\n0.625000 0.311031 0.938969 O\n0.938969 0.125000 0.625000 O\n0.311031 0.625000 0.125000 O\n0.938969 0.125000 0.311031 O\n0.311031 0.625000 0.938969 O\n0.125000 0.938969 0.625000 O\n0.625000 0.311031 0.125000 O\n0.311031 0.938969 0.125000 O\n0.938969 0.311031 0.625000 O\n0.625000 0.125000 0.938969 O\n0.125000 0.625000 0.311031 O\n0.125000 0.311031 0.938969 O\n0.625000 0.938969 0.311031 O\n0.938969 0.625000 0.125000 O\n0.311031 0.125000 0.625000 O\n",
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"elements": [
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"density": 1.7124612261557361,
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"volume": 2004.219163417709,
"volume_molar": 11.60547107306816,
"formula_full": "Si34 C2 O68",
"formula_reduced": "Si17CO34",
"formula_anonymous": "AB17C34",
"energy": -855.1724476900001,
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"updated_at": "2021-11-28T01:35:12.416000Z",
"spacegroup": 227
},
{
"id": "mp-1205977",
"created_at": "2022-09-04T14:40:44.321452Z",
"structure_string": "Ba2 Er1 Re1 O6\n1.0\n0.000000 4.219150 4.219150\n4.219150 0.000000 4.219150\n4.219151 4.219150 0.000000\nBa Er Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Re\n0.763649 0.236351 0.236351 O\n0.236351 0.763649 0.763649 O\n0.236351 0.763649 0.236351 O\n0.763649 0.236351 0.763649 O\n0.236351 0.236351 0.763649 O\n0.763649 0.763649 0.236351 O\n",
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],
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"volume": 150.2121092536985,
"volume_molar": 9.045984657822707,
"formula_full": "Ba2 Er1 Re1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -81.1454191,
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{
"id": "mp-1221753",
"created_at": "2022-09-04T14:40:44.356109Z",
"structure_string": "Mn1 Cr4 Cd1 Se8\n1.0\n0.000000 5.394299 5.394299\n5.394299 0.000000 5.394299\n5.394299 5.394299 0.000000\nMn Cr Cd Se\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.624378 0.125207 0.125207 Cr\n0.125207 0.624378 0.125207 Cr\n0.125207 0.125207 0.624378 Cr\n0.125207 0.125207 0.125207 Cr\n0.750000 0.750000 0.750000 Cd\n0.328467 0.890511 0.890511 Se\n0.890511 0.328467 0.890511 Se\n0.890511 0.890511 0.328467 Se\n0.890511 0.890511 0.890511 Se\n0.908077 0.363974 0.363974 Se\n0.363974 0.908077 0.363974 Se\n0.363974 0.363974 0.908077 Se\n0.363974 0.363974 0.363974 Se\n",
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"volume": 313.9316057148115,
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"formula_full": "Mn1 Cr4 Cd1 Se8",
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{
"id": "mp-1183646",
"created_at": "2022-09-04T14:40:51.417407Z",
"structure_string": "Cd3 Ga1\n1.0\n-2.178548 2.178548 4.700252\n2.178548 -2.178548 4.700252\n2.178548 2.178548 -4.700252\nCd Ga\n3 1\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Ga\n",
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{
"id": "mp-1389926",
"created_at": "2022-09-04T14:40:51.875398Z",
"structure_string": "Cr4 O12\n1.0\n5.258912 0.000000 0.000000\n0.000000 5.000790 0.000000\n0.000000 0.010730 7.128935\nCr O\n4 12\ndirect\n0.052126 0.756103 0.779510 Cr\n0.547122 0.227508 0.720165 Cr\n0.552126 0.243897 0.220490 Cr\n0.047122 0.772492 0.279835 Cr\n0.503004 0.343650 0.001899 O\n0.964281 0.835805 0.498741 O\n0.003004 0.656350 0.998101 O\n0.464281 0.164195 0.501259 O\n0.278900 0.554321 0.298365 O\n0.185257 0.045775 0.206767 O\n0.778900 0.445679 0.701635 O\n0.685257 0.954225 0.793233 O\n0.285140 0.562235 0.705013 O\n0.183049 0.050381 0.803180 O\n0.683049 0.949619 0.196820 O\n0.785140 0.437765 0.294987 O\n",
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"elements": [
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"density": 3.542624789812549,
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"volume": 187.48182654263678,
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"formula_full": "Cr4 O12",
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"energy": -119.6613249,
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"spacegroup": 4
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{
"id": "mp-1096312",
"created_at": "2022-09-04T14:40:51.911745Z",
"structure_string": "Mg1 Cu1 Pt2\n1.0\n-4.875127 4.875127 4.825344\n4.875127 -4.875127 4.825344\n4.875127 4.875127 -4.825344\nMg Cu Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Cu\n0.255544 0.255544 0.000000 Pt\n0.744456 0.744456 0.000000 Pt\n",
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"density": 1.7303506394439192,
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"formula_full": "Mg1 Cu1 Pt2",
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{
"id": "mp-1232980",
"created_at": "2022-09-04T14:40:51.916674Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.171380 -0.187920 0.139946\n-3.248446 5.250672 -0.140076\n0.344956 -0.199455 15.248561\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.327192 0.672838 0.368753 Ba\n0.330071 0.669921 0.787386 Ba\n0.681290 0.318688 0.637472 Ba\n0.641001 0.359013 0.919385 Ba\n0.298719 0.701323 0.039336 Ba\n0.705692 0.294320 0.216246 Ba\n0.465812 0.534122 0.170668 Li\n0.998068 0.001933 0.814638 Nb\n0.013514 0.986467 0.184649 Nb\n0.997724 0.002289 0.002607 Ir\n0.674005 0.326005 0.424652 Cl\n0.330987 0.669000 0.579441 Cl\n0.159414 0.308986 0.916059 O\n0.330963 0.166471 0.757363 O\n0.170755 0.320938 0.248226 O\n0.833552 0.669036 0.757359 O\n0.844806 0.155180 0.757580 O\n0.822887 0.684500 0.089756 O\n0.167034 0.832952 0.239950 O\n0.315508 0.177135 0.089767 O\n0.849457 0.150539 0.089214 O\n0.691026 0.840586 0.916055 O\n0.679036 0.829213 0.248215 O\n0.150656 0.849377 0.910402 O\n",
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