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{
"id": "mp-1029492",
"created_at": "2022-09-04T14:48:27.575060Z",
"structure_string": "Li24 Co8 N16\n1.0\n-4.717788 4.717788 4.717788\n4.717788 -4.717788 4.717788\n4.717788 4.717788 -4.717788\nLi Co N\n24 8 16\ndirect\n0.514923 0.479691 0.257622 Li\n0.777930 0.020309 0.535232 Li\n0.722070 0.257301 0.242378 Li\n0.985077 0.242699 0.964768 Li\n0.535232 0.777930 0.020309 Li\n0.257622 0.514923 0.479691 Li\n0.964768 0.985077 0.242699 Li\n0.242378 0.722070 0.257301 Li\n0.257301 0.242378 0.722070 Li\n0.242699 0.964768 0.985077 Li\n0.479691 0.257622 0.514923 Li\n0.020309 0.535232 0.777930 Li\n0.485077 0.520309 0.742378 Li\n0.222070 0.979691 0.464768 Li\n0.277930 0.742699 0.757622 Li\n0.014923 0.757301 0.035232 Li\n0.464768 0.222070 0.979691 Li\n0.742378 0.485077 0.520309 Li\n0.035232 0.014923 0.757301 Li\n0.757622 0.277930 0.742699 Li\n0.742699 0.757622 0.277930 Li\n0.757301 0.035232 0.014923 Li\n0.520309 0.742378 0.485077 Li\n0.979691 0.464768 0.222070 Li\n0.225942 0.225942 0.225942 Co\n0.000000 0.274058 0.500000 Co\n0.500000 0.000000 0.274058 Co\n0.274058 0.500000 0.000000 Co\n0.774058 0.774058 0.774058 Co\n0.000000 0.725942 0.500000 Co\n0.500000 0.000000 0.725942 Co\n0.725942 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.216692 0.250000 0.466692 N\n0.283308 0.750000 0.033308 N\n0.466692 0.216692 0.250000 N\n0.033308 0.283308 0.750000 N\n0.750000 0.033308 0.283308 N\n0.250000 0.466692 0.216692 N\n0.783308 0.750000 0.533308 N\n0.716692 0.250000 0.966692 N\n0.533308 0.783308 0.750000 N\n0.966692 0.716692 0.250000 N\n0.250000 0.966692 0.716692 N\n0.750000 0.533308 0.783308 N\n",
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},
{
"id": "mp-1227906",
"created_at": "2022-09-04T14:48:27.144698Z",
"structure_string": "Ba1 La1 Mn1 Sn1 O6\n1.0\n-5.698357 -0.000051 -0.000087\n-0.000086 0.073532 -5.713897\n-2.849259 -4.211697 -2.804075\nBa La Mn Sn O\n1 1 1 1 6\ndirect\n0.752314 0.255850 0.495383 Ba\n0.246817 0.727135 0.506385 La\n0.504204 0.509290 0.991594 Mn\n0.000189 0.999145 0.999629 Sn\n0.761200 0.806993 0.477594 O\n0.235712 0.136470 0.528578 O\n0.283204 0.317759 0.915864 O\n0.230117 0.714797 0.084549 O\n0.800919 0.317766 0.915868 O\n0.685324 0.714794 0.084556 O\n",
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"elements": [
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],
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"formula_full": "Ba1 La1 Mn1 Sn1 O6",
"formula_reduced": "BaLaMnSnO6",
"formula_anonymous": "ABCDE6",
"energy": -77.17231576,
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"spacegroup": 8
},
{
"id": "mp-34284",
"created_at": "2022-09-04T14:48:26.765092Z",
"structure_string": "Na3 Nd3 F12\n1.0\n3.108617 -5.384282 0.000000\n3.108617 5.384282 0.000000\n0.000000 0.000000 7.430224\nNa Nd F\n3 3 12\ndirect\n0.000000 0.000000 0.293709 Na\n0.000000 0.000000 0.706291 Na\n0.333333 0.666667 0.500000 Na\n0.666667 0.333333 0.746206 Nd\n0.666667 0.333333 0.253794 Nd\n0.333333 0.666667 0.000000 Nd\n0.913511 0.312472 0.000000 F\n0.896241 0.279343 0.500000 F\n0.687528 0.601039 0.000000 F\n0.720657 0.616898 0.500000 F\n0.074472 0.682829 0.762280 F\n0.074472 0.682829 0.237720 F\n0.398961 0.086489 0.000000 F\n0.383102 0.103759 0.500000 F\n0.317171 0.391643 0.762280 F\n0.317171 0.391643 0.237720 F\n0.608357 0.925528 0.762280 F\n0.608357 0.925528 0.237720 F\n",
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"formula_full": "Na3 Nd3 F12",
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"spacegroup": 174
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{
"id": "mp-772633",
"created_at": "2022-09-04T14:48:27.584495Z",
"structure_string": "Sr6 Sc12 O24\n1.0\n2.891077 4.879124 0.000000\n-2.891077 4.879124 0.000000\n0.000000 0.092024 20.511742\nSr Sc O\n6 12 24\ndirect\n0.445169 0.224740 0.646042 Sr\n0.224740 0.445169 0.146042 Sr\n0.109533 0.890467 0.750000 Sr\n0.890467 0.109533 0.250000 Sr\n0.554831 0.775260 0.353958 Sr\n0.775260 0.554831 0.853958 Sr\n0.443142 0.219477 0.805709 Sc\n0.219477 0.443142 0.305709 Sc\n0.456985 0.215884 0.947774 Sc\n0.215884 0.456985 0.447774 Sc\n0.115166 0.878876 0.928883 Sc\n0.878876 0.115166 0.428883 Sc\n0.121124 0.884834 0.571117 Sc\n0.884834 0.121124 0.071117 Sc\n0.784116 0.543015 0.552226 Sc\n0.543015 0.784116 0.052226 Sc\n0.780523 0.556858 0.694291 Sc\n0.556858 0.780523 0.194291 Sc\n0.204642 0.098756 0.003130 O\n0.098756 0.204642 0.503130 O\n0.355099 0.982491 0.874413 O\n0.982491 0.355099 0.374413 O\n0.329344 0.104311 0.251903 O\n0.104311 0.329344 0.751903 O\n0.220546 0.528713 0.880577 O\n0.528713 0.220546 0.380577 O\n0.775362 0.119749 0.875267 O\n0.119749 0.775362 0.375267 O\n0.536793 0.463207 0.750000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.463207 0.536793 0.250000 O\n0.880251 0.224638 0.624733 O\n0.224638 0.880251 0.124733 O\n0.471287 0.779454 0.619423 O\n0.779454 0.471287 0.119423 O\n0.670656 0.895689 0.748097 O\n0.895689 0.670656 0.248097 O\n0.017509 0.644901 0.625587 O\n0.644901 0.017509 0.125587 O\n0.795358 0.901244 0.996870 O\n0.901244 0.795358 0.496870 O\n",
"nsites": 42,
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"elements": [
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"density_atomic": 0.07257971110660527,
"volume": 578.6741137383461,
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"formula_full": "Sr6 Sc12 O24",
"formula_reduced": "SrSc2O4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:39:11.771000Z",
"spacegroup": 15
},
{
"id": "mp-1234939",
"created_at": "2022-09-04T14:48:27.591252Z",
"structure_string": "Mg1 Ti3 V5 O16\n1.0\n5.939355 -0.035028 0.000483\n-2.999928 5.161864 0.044971\n0.006591 0.086134 9.319702\nMg Ti V O\n1 3 5 16\ndirect\n0.183607 0.353812 0.950248 Mg\n0.184899 0.857952 0.210564 Ti\n0.123148 0.329077 0.255058 Ti\n0.352381 0.158256 0.694195 Ti\n0.361177 0.690084 0.490571 V\n0.659906 0.801238 0.199786 V\n0.663929 0.314114 0.983235 V\n0.849455 0.186709 0.697194 V\n0.837691 0.675571 0.719578 V\n0.183799 0.845546 0.597801 O\n0.032926 0.526324 0.354769 O\n0.300635 0.632463 0.108047 O\n0.982012 0.974348 0.317189 O\n0.018489 0.027875 0.809683 O\n0.171008 0.350243 0.597354 O\n0.478827 0.948346 0.325789 O\n0.459390 0.514582 0.343320 O\n0.314384 0.156186 0.097043 O\n0.654427 0.840537 0.597200 O\n0.516045 0.466086 0.842027 O\n0.538219 0.047117 0.822350 O\n0.678947 0.355561 0.599431 O\n0.812197 0.651128 0.106042 O\n0.969322 0.470004 0.838538 O\n0.839847 0.160369 0.101566 O\n",
"nsites": 25,
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"elements": [
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"V",
"O"
],
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"density": 3.95771041366174,
"density_atomic": 0.08780486380429478,
"volume": 284.7222684123927,
"volume_molar": 6.858550311543722,
"formula_full": "Mg1 Ti3 V5 O16",
"formula_reduced": "MgTi3V5O16",
"formula_anonymous": "AB3C5D16",
"energy": -220.47280382,
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"spacegroup": 1
},
{
"id": "mp-1282881",
"created_at": "2022-09-04T14:48:27.147610Z",
"structure_string": "Li2 Co8 O16\n1.0\n5.700366 0.002842 -0.001188\n-2.850399 1.640906 5.018178\n-0.004905 -9.783875 -0.022615\nLi Co O\n2 8 16\ndirect\n0.750943 0.001290 0.251494 Li\n0.249962 0.998734 0.748563 Li\n0.499725 0.500009 0.999999 Co\n0.752162 0.503865 0.751212 Co\n0.748680 0.495870 0.248718 Co\n0.500176 0.500038 0.499994 Co\n0.999633 0.500007 0.999994 Co\n0.001283 0.499955 0.500020 Co\n0.247521 0.496010 0.248281 Co\n0.251143 0.504235 0.751743 Co\n0.906759 0.313313 0.636626 O\n0.404613 0.310225 0.136812 O\n0.594495 0.689808 0.863212 O\n0.093952 0.686560 0.363322 O\n0.096314 0.694551 0.866609 O\n0.594953 0.688077 0.361775 O\n0.137538 0.299482 0.378970 O\n0.653606 0.309858 0.882879 O\n0.337141 0.701900 0.621958 O\n0.844059 0.690234 0.117142 O\n0.154313 0.307919 0.882443 O\n0.664730 0.300759 0.378558 O\n0.346557 0.691990 0.117532 O\n0.861754 0.697946 0.620606 O\n0.406057 0.311990 0.638186 O\n0.901933 0.305376 0.133351 O\n",
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"formula_full": "Li2 Co8 O16",
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"spacegroup": 12
},
{
"id": "mp-781494",
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"structure_string": "Li4 Ti3 Mn3 Cu2 O16\n1.0\n2.913362 5.114963 0.000000\n-2.913362 5.114963 0.000000\n0.000000 0.003953 9.706298\nLi Ti Mn Cu O\n4 3 3 2 16\ndirect\n0.324020 0.324020 0.890628 Li\n0.012433 0.012433 0.996043 Li\n0.999254 0.999254 0.498285 Li\n0.669710 0.669710 0.393845 Li\n0.181261 0.671664 0.213216 Ti\n0.671664 0.181261 0.213216 Ti\n0.821033 0.821033 0.713128 Ti\n0.177745 0.177745 0.216566 Mn\n0.328290 0.820957 0.714735 Mn\n0.820957 0.328290 0.714735 Mn\n0.331318 0.331318 0.491249 Cu\n0.668140 0.668140 0.990100 Cu\n0.151389 0.672807 0.603754 O\n0.495631 0.495631 0.320316 O\n0.336609 0.336609 0.105576 O\n0.013782 0.013782 0.314835 O\n0.991997 0.991997 0.812307 O\n0.672807 0.151389 0.603754 O\n0.047120 0.485983 0.336374 O\n0.485983 0.047120 0.336374 O\n0.852763 0.852763 0.108924 O\n0.149395 0.149395 0.613705 O\n0.509743 0.950194 0.834768 O\n0.950194 0.509743 0.834768 O\n0.656746 0.656746 0.606947 O\n0.327868 0.852121 0.104798 O\n0.503256 0.503256 0.822915 O\n0.852121 0.327868 0.104798 O\n",
"nsites": 28,
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"formula_full": "Li4 Ti3 Mn3 Cu2 O16",
"formula_reduced": "Li4Ti3Mn3(CuO8)2",
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{
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"structure_string": "Cs1 K2 Nb1 F6\n1.0\n0.000000 4.879526 4.879526\n4.879526 0.000000 4.879526\n4.879526 4.879526 0.000000\nCs K Nb F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Nb\n0.215672 0.215672 0.784328 F\n0.215672 0.784328 0.784328 F\n0.784328 0.784328 0.215672 F\n0.215672 0.784328 0.215672 F\n0.784328 0.215672 0.784328 F\n0.784328 0.215672 0.215672 F\n",
"nsites": 10,
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"volume": 232.36082242470033,
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"formula_full": "Cs1 K2 Nb1 F6",
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{
"id": "mp-1222316",
"created_at": "2022-09-04T14:48:27.162127Z",
"structure_string": "Lu2 Si3 Pd1\n1.0\n0.000000 0.000000 -3.866714\n-2.061285 -3.570142 0.000000\n-6.052754 3.494467 0.000000\nLu Si Pd\n2 3 1\ndirect\n0.000000 0.000016 0.994546 Lu\n0.000000 0.500037 0.506459 Lu\n0.500000 0.000030 0.665152 Si\n0.500000 0.000046 0.333745 Si\n0.500000 0.500044 0.832624 Si\n0.500000 0.500028 0.167475 Pd\n",
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{
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{
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O\n0.199345 0.287396 0.627863 O\n0.885389 0.199347 0.627867 O\n0.287401 0.885394 0.627863 O\n0.380287 0.037524 0.443529 O\n0.138649 0.380283 0.443534 O\n0.037522 0.138654 0.443531 O\n0.619713 0.962476 0.556471 O\n0.861351 0.619717 0.556466 O\n0.962478 0.861346 0.556469 O\n0.884476 0.731884 0.136473 O\n0.247161 0.884478 0.136477 O\n0.731887 0.247165 0.136472 O\n0.115524 0.268116 0.863527 O\n0.752839 0.115522 0.863523 O\n0.268113 0.752835 0.863528 O\n0.572159 0.057837 0.093203 O\n0.276794 0.572163 0.093207 O\n0.057835 0.276786 0.093206 O\n0.427841 0.942163 0.906797 O\n0.723206 0.427837 0.906793 O\n0.942164 0.723214 0.906794 O\n0.540676 0.221522 0.125233 O\n0.112557 0.540687 0.125241 O\n0.221520 0.112559 0.125239 O\n0.459324 0.778478 0.874767 O\n0.887443 0.459313 0.874759 O\n0.778480 0.887441 0.874761 O\n0.617554 0.857933 0.405618 O\n0.118897 0.617550 0.405606 O\n0.857934 0.118898 0.405611 O\n0.382446 0.142067 0.594382 O\n0.881103 0.382450 0.594394 O\n0.142066 0.881102 0.594389 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{
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"structure_string": "Er1 Mn4 Cu3 O12\n1.0\n-3.698263 3.698263 3.698263\n3.698263 -3.698263 3.698263\n3.698263 3.698263 -3.698263\nEr Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.831036 0.698186 0.529221 O\n0.168964 0.301814 0.470779 O\n0.168964 0.698186 0.867150 O\n0.831036 0.301814 0.132850 O\n0.698186 0.529221 0.831036 O\n0.301814 0.470779 0.168964 O\n0.698186 0.867150 0.168964 O\n0.301814 0.132850 0.831036 O\n0.529221 0.831036 0.698186 O\n0.470779 0.168964 0.301814 O\n0.132850 0.831036 0.301814 O\n0.867150 0.168964 0.698186 O\n",
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}