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{
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{
"id": "mp-554311",
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"structure_string": "Rb1 Cr1 F6\n1.0\n3.407835 -3.867508 0.000000\n3.407835 3.867508 0.000000\n-0.981350 0.000000 5.060425\nRb Cr F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Cr\n0.287964 0.225804 0.582265 F\n0.582265 0.287964 0.225804 F\n0.774196 0.417735 0.712036 F\n0.417735 0.712036 0.774196 F\n0.712036 0.774196 0.417735 F\n0.225804 0.582265 0.287964 F\n",
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{
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"structure_string": "Li4 Co2 Cu3 Sb3 O16\n1.0\n6.050334 0.000000 0.000000\n3.014528 5.270680 0.000000\n0.132907 0.049092 9.692321\nLi Co Cu Sb O\n4 2 3 3 16\ndirect\n0.670865 0.669874 0.897720 Li\n0.012030 0.011984 0.006022 Li\n0.024770 0.025124 0.486802 Li\n0.331421 0.330133 0.383861 Li\n0.644875 0.644089 0.475332 Co\n0.322928 0.324503 0.000722 Co\n0.337046 0.826522 0.211089 Cu\n0.827875 0.337996 0.210550 Cu\n0.167027 0.167070 0.720485 Cu\n0.827720 0.828524 0.215349 Sb\n0.166859 0.660627 0.713659 Sb\n0.661226 0.166237 0.713981 Sb\n0.320249 0.832110 0.604911 O\n0.524405 0.509859 0.354474 O\n0.664167 0.663008 0.107572 O\n0.000997 0.003926 0.302425 O\n0.987112 0.985808 0.822021 O\n0.834808 0.318621 0.605975 O\n0.519554 0.961958 0.340512 O\n0.963393 0.525157 0.342356 O\n0.167186 0.184538 0.089882 O\n0.842119 0.842468 0.598339 O\n0.035985 0.487616 0.835336 O\n0.486479 0.036038 0.835533 O\n0.344452 0.343608 0.596691 O\n0.154973 0.678177 0.099795 O\n0.483404 0.482413 0.837634 O\n0.675775 0.152309 0.098810 O\n",
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"formula_full": "Li4 Co2 Cu3 Sb3 O16",
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"spacegroup": 1
},
{
"id": "mp-558339",
"created_at": "2022-09-04T14:47:17.490547Z",
"structure_string": "Mg8 Fe8 Si16 O48\n1.0\n5.304194 0.000000 0.000000\n0.000000 9.051672 0.000000\n0.000000 0.000000 18.534018\nMg Fe Si O\n8 8 16 48\ndirect\n0.617033 0.153830 0.375308 Mg\n0.382967 0.846170 0.624692 Mg\n0.617033 0.653830 0.124692 Mg\n0.117033 0.846170 0.124692 Mg\n0.882967 0.153830 0.875308 Mg\n0.382967 0.346170 0.875308 Mg\n0.117033 0.346170 0.375308 Mg\n0.882967 0.653830 0.624692 Mg\n0.377130 0.986414 0.876991 Fe\n0.622870 0.013586 0.123009 Fe\n0.877130 0.013586 0.623009 Fe\n0.122870 0.986414 0.376991 Fe\n0.377130 0.486414 0.623009 Fe\n0.622870 0.513586 0.376991 Fe\n0.877130 0.513586 0.876991 Fe\n0.122870 0.486414 0.123009 Fe\n0.562163 0.660488 0.771893 Si\n0.710505 0.836063 0.474713 Si\n0.789495 0.836063 0.974713 Si\n0.937837 0.160488 0.228107 Si\n0.062163 0.339512 0.728107 Si\n0.437837 0.839512 0.271893 Si\n0.210505 0.663937 0.474713 Si\n0.710505 0.336063 0.025287 Si\n0.789495 0.336063 0.525287 Si\n0.937837 0.660488 0.271893 Si\n0.437837 0.339512 0.228107 Si\n0.562163 0.160488 0.728107 Si\n0.289495 0.163937 0.525287 Si\n0.062163 0.839512 0.771893 Si\n0.289495 0.663937 0.974713 Si\n0.210505 0.163937 0.025287 Si\n0.936279 0.501372 0.311715 O\n0.296847 0.013974 0.065942 O\n0.063721 0.498628 0.688285 O\n0.709627 0.335675 0.936954 O\n0.209627 0.164325 0.936954 O\n0.917304 0.206410 0.051962 O\n0.944267 0.663901 0.183964 O\n0.055733 0.836099 0.683964 O\n0.709627 0.835675 0.563046 O\n0.944267 0.163901 0.316036 O\n0.436279 0.498628 0.188285 O\n0.790373 0.335675 0.436954 O\n0.703153 0.986026 0.934058 O\n0.444267 0.836099 0.183964 O\n0.563721 0.001372 0.688285 O\n0.296847 0.513974 0.434058 O\n0.436279 0.998628 0.311715 O\n0.167468 0.767779 0.302550 O\n0.332532 0.767779 0.802550 O\n0.582696 0.706410 0.948038 O\n0.790373 0.835675 0.063046 O\n0.555733 0.663901 0.683964 O\n0.796847 0.486026 0.065942 O\n0.167468 0.267779 0.197450 O\n0.290373 0.164325 0.436954 O\n0.555733 0.163901 0.816036 O\n0.703153 0.486026 0.565942 O\n0.209627 0.664325 0.563046 O\n0.203153 0.513974 0.934058 O\n0.667468 0.732221 0.302550 O\n0.063721 0.998628 0.811715 O\n0.832532 0.732221 0.802550 O\n0.832532 0.232221 0.697450 O\n0.796847 0.986026 0.434058 O\n0.290373 0.664325 0.063046 O\n0.203153 0.013974 0.565942 O\n0.332532 0.267779 0.697450 O\n0.082696 0.793590 0.948038 O\n0.417304 0.793590 0.448038 O\n0.667468 0.232221 0.197450 O\n0.417304 0.293590 0.051962 O\n0.582696 0.206410 0.551962 O\n0.082696 0.293590 0.551962 O\n0.444267 0.336099 0.316036 O\n0.563721 0.501372 0.811715 O\n0.917304 0.706410 0.448038 O\n0.055733 0.336099 0.816036 O\n0.936279 0.001372 0.188285 O\n",
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"elements": [
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"density": 3.4681912192736553,
"density_atomic": 0.08990258892480593,
"volume": 889.8520160182661,
"volume_molar": 6.698517620039718,
"formula_full": "Mg8 Fe8 Si16 O48",
"formula_reduced": "MgFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -637.90175777,
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"spacegroup": 61
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{
"id": "mp-780485",
"created_at": "2022-09-04T14:47:17.416936Z",
"structure_string": "Li4 V4 P8 H4 O32\n1.0\n7.759890 0.000000 0.000000\n-0.012775 7.991985 0.000000\n-3.621264 -0.010310 9.032998\nLi V P H O\n4 4 8 4 32\ndirect\n0.648743 0.371216 0.773595 Li\n0.850759 0.870491 0.727965 Li\n0.353646 0.632689 0.221247 Li\n0.850765 0.870803 0.225874 Li\n0.013860 0.497278 0.752940 V\n0.486207 0.997204 0.747504 V\n0.998963 0.492711 0.253012 V\n0.491946 0.011933 0.251379 V\n0.230167 0.847963 0.933050 P\n0.736031 0.653752 0.932279 P\n0.268392 0.346468 0.566263 P\n0.231697 0.848350 0.430788 P\n0.761606 0.155033 0.567954 P\n0.738406 0.656782 0.433196 P\n0.268326 0.351463 0.067570 P\n0.762056 0.155981 0.066673 P\n0.508253 0.508467 0.991509 H\n0.509783 0.506980 0.491307 H\n0.988872 0.010396 0.512115 H\n0.989242 0.010306 0.012029 H\n0.052098 0.943860 0.906057 O\n0.136255 0.332344 0.903456 O\n0.184505 0.673175 0.861322 O\n0.351904 0.942951 0.859224 O\n0.559643 0.547431 0.905184 O\n0.641368 0.174513 0.900301 O\n0.686317 0.824095 0.853724 O\n0.847494 0.551304 0.855824 O\n0.151730 0.443617 0.644076 O\n0.315545 0.172798 0.639072 O\n0.359530 0.832121 0.595787 O\n0.447902 0.441077 0.590801 O\n0.654525 0.050616 0.647451 O\n0.812399 0.325497 0.646263 O\n0.051663 0.939544 0.406029 O\n0.137950 0.330358 0.402465 O\n0.855310 0.675686 0.600147 O\n0.940139 0.050570 0.595525 O\n0.192067 0.676402 0.351498 O\n0.351960 0.947322 0.356503 O\n0.554155 0.562240 0.406063 O\n0.639017 0.173700 0.403364 O\n0.687153 0.824291 0.349832 O\n0.856403 0.556451 0.361713 O\n0.154640 0.449002 0.147975 O\n0.316173 0.175594 0.134958 O\n0.355245 0.831454 0.099315 O\n0.439054 0.458729 0.092496 O\n0.653499 0.053781 0.145186 O\n0.817201 0.328518 0.137561 O\n0.855078 0.674495 0.099130 O\n0.938214 0.047620 0.095285 O\n",
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{
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"formula_full": "Y4 Si6 N8 O6",
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{
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"structure_string": "Bi2 Pb1 Se4\n1.0\n13.451061 -2.122548 0.000000\n13.451061 2.122548 0.000000\n13.116128 0.000000 3.661073\nBi Pb Se\n2 1 4\ndirect\n0.427745 0.427745 0.427745 Bi\n0.572255 0.572255 0.572255 Bi\n0.000000 0.000000 0.000000 Pb\n0.132385 0.132385 0.132385 Se\n0.286917 0.286917 0.286917 Se\n0.713083 0.713083 0.713083 Se\n0.867615 0.867615 0.867615 Se\n",
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{
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{
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{
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"structure_string": "Ba8 Gd4 Bi4 O24\n1.0\n8.766457 0.000000 0.000000\n0.000000 8.766457 -0.000000\n0.000000 -0.000000 8.766457\nBa Gd Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 -0.000000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Gd\n0.250000 0.750000 0.750000 Gd\n0.750000 0.250000 0.750000 Gd\n0.750000 0.750000 0.250000 Gd\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.230320 0.271613 0.507312 O\n0.230320 0.728387 0.492688 O\n0.769680 0.271613 0.492688 O\n0.769680 0.728387 0.507312 O\n0.271613 0.507312 0.230320 O\n0.728387 0.492688 0.230320 O\n0.271613 0.492688 0.769680 O\n0.728387 0.507312 0.769680 O\n0.507312 0.230320 0.271613 O\n0.492688 0.230320 0.728387 O\n0.492688 0.769680 0.271613 O\n0.507312 0.769680 0.728387 O\n0.269680 0.228387 0.992688 O\n0.269680 0.771613 0.007312 O\n0.730320 0.228387 0.007312 O\n0.730320 0.771613 0.992688 O\n0.228387 0.992688 0.269680 O\n0.771613 0.007312 0.269680 O\n0.228387 0.007312 0.730320 O\n0.771613 0.992688 0.730320 O\n0.992688 0.269680 0.228387 O\n0.007312 0.269680 0.771613 O\n0.007312 0.730320 0.228387 O\n0.992688 0.730320 0.771613 O\n",
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"formula_full": "Ba8 Gd4 Bi4 O24",
"formula_reduced": "Ba2GdBiO6",
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"updated_at": "2021-11-28T01:38:01.643000Z",
"spacegroup": 201
},
{
"id": "mp-567614",
"created_at": "2022-09-04T14:47:19.603527Z",
"structure_string": "Tb4 Co4 I2\n1.0\n1.976366 -3.423165 0.000000\n1.976366 3.423165 0.000000\n0.000000 0.000000 17.044244\nTb Co I\n4 4 2\ndirect\n0.000000 0.000000 0.103538 Tb\n0.000000 0.000000 0.603538 Tb\n0.000000 0.000000 0.396462 Tb\n0.000000 0.000000 0.896462 Tb\n0.666667 0.333333 0.998449 Co\n0.333333 0.666667 0.001551 Co\n0.666667 0.333333 0.501551 Co\n0.333333 0.666667 0.498449 Co\n0.666667 0.333333 0.250000 I\n0.333333 0.666667 0.750000 I\n",
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],
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"density_atomic": 0.04336077685766244,
"volume": 230.62317432241449,
"volume_molar": 13.888452182875977,
"formula_full": "Tb4 Co4 I2",
"formula_reduced": "Tb2Co2I",
"formula_anonymous": "AB2C2",
"energy": -56.78368900000001,
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"updated_at": "2021-11-28T01:38:02.113000Z",
"spacegroup": 194
},
{
"id": "mp-554769",
"created_at": "2022-09-04T14:47:19.801065Z",
"structure_string": "Mo4 S4 Br4\n1.0\n0.000000 5.040830 5.040830\n5.040830 0.000000 5.040830\n5.040830 5.040830 0.000000\nMo S Br\n4 4 4\ndirect\n0.544228 0.151924 0.151924 Mo\n0.151924 0.544228 0.151924 Mo\n0.151924 0.151924 0.151924 Mo\n0.151924 0.151924 0.544228 Mo\n0.380892 0.380892 0.380892 S\n0.857323 0.380892 0.380892 S\n0.380892 0.380892 0.857323 S\n0.380892 0.857323 0.380892 S\n0.364198 0.878601 0.878601 Br\n0.878601 0.878601 0.878601 Br\n0.878601 0.364198 0.878601 Br\n0.878601 0.878601 0.364198 Br\n",
"nsites": 12,
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],
"chemical_system": "Br-Mo-S",
"density": 5.39071322494961,
"density_atomic": 0.046843042651340976,
"volume": 256.1746488014795,
"volume_molar": 12.855998285217293,
"formula_full": "Mo4 S4 Br4",
"formula_reduced": "MoSBr",
"formula_anonymous": "ABC",
"energy": -79.76622496,
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"updated_at": "2021-11-28T01:38:04.866000Z",
"spacegroup": 216
}
]
}