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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.913098 0.000000 0.000000\n0.000000 8.282899 0.000000\n0.000000 4.049509 8.928713\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.145406 0.669626 Li\n0.000000 0.519459 0.992843 Li\n0.000000 0.836048 0.337157 Li\n0.500000 0.672500 0.148846 Li\n0.500000 0.993280 0.506828 Li\n0.500000 0.332544 0.842100 Li\n0.500000 0.827964 0.835785 Li\n0.000000 0.991632 0.996970 Mn\n0.500000 0.498490 0.503749 Mn\n0.000000 0.327312 0.332447 Co\n0.000000 0.684106 0.675128 Co\n0.500000 0.174569 0.161901 Co\n0.000000 0.768348 0.001026 O\n0.000000 0.097961 0.325634 O\n0.000000 0.430090 0.646350 O\n0.500000 0.267886 0.495114 O\n0.500000 0.583411 0.820169 O\n0.500000 0.929761 0.148906 O\n0.000000 0.565451 0.355045 O\n0.000000 0.906467 0.660036 O\n0.000000 0.232235 0.007716 O\n0.500000 0.074359 0.853607 O\n0.500000 0.411869 0.177954 O\n0.500000 0.728852 0.505061 O\n",
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{
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"formula_full": "Cd8 S8 O24",
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},
{
"id": "mp-779161",
"created_at": "2022-09-04T14:48:31.666211Z",
"structure_string": "Na8 Bi4 B8 S2 O32\n1.0\n0.000000 7.139779 7.444018\n7.068728 0.000000 7.444018\n7.068728 7.139779 0.000000\nNa Bi B S O\n8 4 8 2 32\ndirect\n0.953996 0.546004 0.953996 Na\n0.954619 0.545381 0.545381 Na\n0.704619 0.295381 0.295381 Na\n0.703996 0.296004 0.703996 Na\n0.546004 0.953996 0.546004 Na\n0.545381 0.954619 0.954619 Na\n0.295381 0.704619 0.704619 Na\n0.296004 0.703996 0.296004 Na\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.899448 0.274910 0.914273 B\n0.975090 0.350552 0.338631 B\n0.914273 0.911369 0.899448 B\n0.911369 0.914273 0.274910 B\n0.338631 0.335727 0.975090 B\n0.335727 0.338631 0.350552 B\n0.274910 0.899448 0.911369 B\n0.350552 0.975090 0.335727 B\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.020857 0.281905 0.931879 O\n0.556826 0.556055 0.320003 O\n0.761980 0.267751 0.042956 O\n0.982249 0.488020 0.322686 O\n0.042956 0.927314 0.761980 O\n0.967783 0.333511 0.213619 O\n0.320003 0.567116 0.556826 O\n0.556055 0.556826 0.567116 O\n0.485086 0.213619 0.333511 O\n0.927314 0.042956 0.267751 O\n0.968095 0.229143 0.484641 O\n0.567116 0.320003 0.556055 O\n0.931879 0.765359 0.020857 O\n0.765359 0.931879 0.281905 O\n0.916489 0.282217 0.764914 O\n0.213619 0.485086 0.967783 O\n0.036381 0.764914 0.282217 O\n0.333511 0.967783 0.485086 O\n0.484641 0.318121 0.968095 O\n0.318121 0.484641 0.229143 O\n0.682884 0.929997 0.693945 O\n0.281905 0.020857 0.765359 O\n0.322686 0.207044 0.982249 O\n0.764914 0.036381 0.916489 O\n0.693945 0.693174 0.682884 O\n0.929997 0.682884 0.693174 O\n0.282217 0.916489 0.036381 O\n0.207044 0.322686 0.488020 O\n0.267751 0.761980 0.927314 O\n0.488020 0.982249 0.207044 O\n0.693174 0.693945 0.929997 O\n0.229143 0.968095 0.318121 O\n",
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"volume": 751.3866074144017,
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"formula_full": "Na8 Bi4 B8 S2 O32",
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"spacegroup": 70
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{
"id": "mp-1195850",
"created_at": "2022-09-04T14:48:19.188895Z",
"structure_string": "Zn9 As6 O28\n1.0\n6.632736 0.000000 0.000000\n2.271325 9.094936 0.000000\n2.081460 2.881250 9.745776\nZn As O\n9 6 28\ndirect\n0.000000 0.000000 0.500000 Zn\n0.561505 0.841575 0.720928 Zn\n0.438495 0.158425 0.279072 Zn\n0.956925 0.246120 0.666309 Zn\n0.043075 0.753880 0.333691 Zn\n0.207397 0.379551 0.971711 Zn\n0.792603 0.620449 0.028289 Zn\n0.529953 0.496169 0.700267 Zn\n0.470047 0.503831 0.299733 Zn\n0.742845 0.278248 0.983934 As\n0.257155 0.721752 0.016066 As\n0.979682 0.608787 0.693411 As\n0.020318 0.391213 0.306589 As\n0.503889 0.204852 0.576510 As\n0.496111 0.795148 0.423490 As\n0.006731 0.755786 0.544034 O\n0.993269 0.244214 0.455966 O\n0.521757 0.386540 0.907167 O\n0.478243 0.613460 0.092833 O\n0.672217 0.157084 0.138036 O\n0.327783 0.842916 0.861964 O\n0.486841 0.278150 0.401513 O\n0.513159 0.721850 0.598487 O\n0.628558 0.315738 0.625172 O\n0.371442 0.684262 0.374828 O\n0.909935 0.172287 0.881428 O\n0.090065 0.827713 0.118572 O\n0.883892 0.406746 0.994146 O\n0.116108 0.593254 0.005854 O\n0.663186 0.023580 0.592751 O\n0.336814 0.976420 0.407249 O\n0.804650 0.698075 0.807650 O\n0.195350 0.301925 0.192350 O\n0.211819 0.511884 0.753938 O\n0.788181 0.488116 0.246062 O\n0.271737 0.186614 0.679280 O\n0.728263 0.813386 0.320720 O\n0.864539 0.476173 0.664367 O\n0.135461 0.523827 0.335633 O\n0.995193 0.985843 0.319025 O\n0.004807 0.014157 0.680975 O\n0.221249 0.174948 0.931704 O\n0.778751 0.825052 0.068296 O\n",
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"formula_full": "Zn9 As6 O28",
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{
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"structure_string": "Ce2 Ni2 Sn2\n1.0\n-4.241355 0.000000 0.000000\n-2.120677 -3.772259 4.291553\n2.120677 3.479818 4.008113\nCe Ni Sn\n2 2 2\ndirect\n0.775981 0.662995 0.214958 Ce\n0.224019 0.337005 0.785042 Ce\n0.538949 0.311254 0.389152 Ni\n0.461051 0.688746 0.610848 Ni\n0.081300 0.089507 0.252106 Sn\n0.918700 0.910493 0.747894 Sn\n",
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"formula_full": "Ce2 Ni2 Sn2",
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{
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{
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"structure_string": "Rb1 Co1 Cu1 S2\n1.0\n-1.953651 1.953651 6.518498\n1.953651 -1.953651 6.518498\n1.953651 1.953651 -6.518498\nRb Co Cu S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Cu\n0.659582 0.659582 0.000000 S\n0.340418 0.340418 0.000000 S\n",
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{
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{
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{
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"formula_full": "Mg1 Ti1 Ir2",
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"spacegroup": 225
},
{
"id": "mp-1176189",
"created_at": "2022-09-04T14:48:14.793170Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.988818 0.000000 0.000000\n0.451821 9.888281 0.000000\n0.406881 2.026164 9.799050\nLi Mn Co O\n9 2 5 16\ndirect\n0.001230 0.251258 0.123933 Li\n0.497235 0.747198 0.125135 Li\n0.492947 0.245218 0.373844 Li\n0.995252 0.750495 0.371594 Li\n0.016901 0.255425 0.632265 Li\n0.515335 0.745674 0.632080 Li\n0.504426 0.263996 0.865461 Li\n0.990073 0.747644 0.878471 Li\n0.983344 0.490240 0.749702 Li\n0.988697 0.002203 0.001113 Mn\n0.510522 0.500242 0.504527 Mn\n0.490025 0.500127 0.991583 Co\n0.511148 0.999847 0.251960 Co\n0.011922 0.503252 0.247962 Co\n0.008971 0.997011 0.499218 Co\n0.489608 0.000251 0.747764 Co\n0.525782 0.116075 0.073619 O\n0.021689 0.611249 0.068223 O\n0.041299 0.116458 0.318085 O\n0.540481 0.613160 0.314808 O\n0.490667 0.112789 0.566662 O\n0.990443 0.609125 0.553305 O\n0.973559 0.114767 0.816525 O\n0.496784 0.614681 0.834126 O\n0.472489 0.392771 0.179162 O\n0.975552 0.885815 0.185152 O\n0.029181 0.396009 0.434350 O\n0.520833 0.886031 0.430693 O\n0.499302 0.382001 0.671724 O\n0.002171 0.880515 0.680852 O\n0.959860 0.384945 0.945232 O\n0.452272 0.883530 0.930869 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1455678877328825,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:39:59.480000Z",
"spacegroup": 1
},
{
"id": "mp-690550",
"created_at": "2022-09-04T14:48:30.839941Z",
"structure_string": "Co14 Ru4 O24\n1.0\n5.962257 0.000000 0.000000\n-0.247004 5.971608 0.000000\n-2.611356 -2.645646 12.461401\nCo Ru O\n14 4 24\ndirect\n0.056888 0.296735 0.591737 Co\n0.164057 0.155165 0.832325 Co\n0.497458 0.510460 0.499356 Co\n0.374971 0.610789 0.244879 Co\n0.156022 0.173737 0.333234 Co\n0.835259 0.835977 0.167903 Co\n0.702839 0.966783 0.917988 Co\n0.839023 0.335182 0.169261 Co\n0.513320 0.495040 0.001975 Co\n0.292465 0.066129 0.091352 Co\n0.831552 0.832890 0.665974 Co\n0.606030 0.371185 0.741276 Co\n0.332516 0.833550 0.666944 Co\n0.966105 0.703486 0.415244 Co\n0.507275 0.008979 0.490012 Ru\n0.657592 0.164207 0.341422 Ru\n0.156468 0.659312 0.843702 Ru\n0.009563 0.506690 0.992175 Ru\n0.093800 0.064996 0.677781 O\n0.733552 0.285207 0.502022 O\n0.581401 0.065304 0.648204 O\n0.412483 0.396062 0.343660 O\n0.270525 0.254579 0.489883 O\n0.059529 0.106597 0.178973 O\n0.062607 0.567210 0.154447 O\n0.770547 0.274488 0.012096 O\n0.919401 0.385105 0.326616 O\n0.771218 0.731503 0.001685 O\n0.621351 0.568409 0.166533 O\n0.608728 0.104419 0.181243 O\n0.385081 0.409607 0.837967 O\n0.380089 0.922634 0.836886 O\n0.265014 0.747757 0.005184 O\n0.084723 0.601731 0.684540 O\n0.237106 0.264154 0.987219 O\n0.940588 0.912818 0.834196 O\n0.929219 0.383636 0.830848 O\n0.723750 0.750665 0.496958 O\n0.569707 0.600804 0.653992 O\n0.383212 0.938324 0.328211 O\n0.286992 0.745775 0.496926 O\n0.914292 0.950177 0.335329 O\n",
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"elements": [
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],
"chemical_system": "Co-O-Ru",
"density": 6.038145042774922,
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"volume": 443.6789810972303,
"volume_molar": 6.361660181954524,
"formula_full": "Co14 Ru4 O24",
"formula_reduced": "Co7(RuO6)2",
"formula_anonymous": "A2B7C12",
"energy": -309.1290617,
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}
]
}