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{
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{
"id": "mp-703275",
"created_at": "2022-09-04T14:39:26.554170Z",
"structure_string": "Na2 Sr6 Nd2 Ti10 O30\n1.0\n-2.757624 2.757624 19.780135\n2.757624 -2.757624 19.780135\n2.757624 2.757624 -19.780135\nNa Sr Nd Ti O\n2 6 2 10 30\ndirect\n0.799366 0.799366 0.000000 Na\n0.200634 0.200634 0.000000 Na\n0.100789 0.100789 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.600638 0.600638 0.000000 Sr\n0.899211 0.899211 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.399362 0.399362 0.000000 Sr\n0.299424 0.299424 0.000000 Nd\n0.700576 0.700576 0.000000 Nd\n0.750000 0.250000 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.550428 0.050428 0.500000 Ti\n0.651398 0.151398 0.500000 Ti\n0.949572 0.449572 0.500000 Ti\n0.050428 0.550428 0.500000 Ti\n0.151398 0.651398 0.500000 Ti\n0.348602 0.848602 0.500000 Ti\n0.449572 0.949572 0.500000 Ti\n0.848602 0.348602 0.500000 Ti\n0.799356 0.299356 0.500000 O\n0.050242 0.453419 0.000000 O\n0.546581 0.546581 0.596823 O\n0.200644 0.700644 0.500000 O\n0.299356 0.799356 0.500000 O\n0.442463 0.862372 0.000000 O\n0.949758 0.949758 0.403177 O\n0.929305 0.929305 0.557106 O\n0.453419 0.050242 0.000000 O\n0.600827 0.100827 0.500000 O\n0.700644 0.200644 0.500000 O\n0.823781 0.277530 0.000000 O\n0.372199 0.372199 0.442894 O\n0.323685 0.323685 0.546800 O\n0.862372 0.442463 0.000000 O\n0.000000 0.500000 0.500000 O\n0.100827 0.600827 0.500000 O\n0.223115 0.676315 0.000000 O\n0.776885 0.776885 0.453200 O\n0.722470 0.722470 0.546251 O\n0.277530 0.823781 0.000000 O\n0.399173 0.899173 0.500000 O\n0.500000 0.000000 0.500000 O\n0.627801 0.070695 0.000000 O\n0.176219 0.176219 0.453749 O\n0.137628 0.137628 0.580091 O\n0.676315 0.223115 0.000000 O\n0.899173 0.399173 0.500000 O\n0.557537 0.557537 0.419909 O\n0.070695 0.627801 0.000000 O\n",
"nsites": 50,
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"elements": [
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"Sr",
"Nd",
"Ti",
"O"
],
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"density_atomic": 0.08310184412382447,
"volume": 601.6713651444168,
"volume_molar": 7.246699304322071,
"formula_full": "Na2 Sr6 Nd2 Ti10 O30",
"formula_reduced": "NaSr3NdTi5O15",
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"updated_at": "2021-11-28T01:34:43.463000Z",
"spacegroup": 121
},
{
"id": "mp-758645",
"created_at": "2022-09-04T14:39:26.546488Z",
"structure_string": "Li9 Co13 O28\n1.0\n7.441192 0.000000 0.000000\n-2.118062 7.812526 0.000000\n-2.122350 -2.350497 7.928119\nLi Co O\n9 13 28\ndirect\n0.925218 0.273399 0.208092 Li\n0.584661 0.202466 0.293403 Li\n0.207351 0.135626 0.351500 Li\n0.288076 0.354459 0.131615 Li\n0.701352 0.649864 0.864033 Li\n0.000142 0.499309 0.996314 Li\n0.769622 0.871047 0.642760 Li\n0.086764 0.719846 0.792865 Li\n0.161445 0.933009 0.570943 Li\n0.716986 0.139730 0.860083 Co\n0.355106 0.073885 0.932921 Co\n0.070933 0.213606 0.790285 Co\n0.782660 0.350182 0.639100 Co\n0.432153 0.291978 0.719927 Co\n0.143605 0.429099 0.572415 Co\n0.499595 0.500515 0.499909 Co\n0.855601 0.568771 0.426086 Co\n0.569721 0.711377 0.281273 Co\n0.217595 0.649514 0.362044 Co\n0.927201 0.790420 0.211069 Co\n0.641521 0.923975 0.065177 Co\n0.280654 0.859641 0.141051 Co\n0.904122 0.002644 0.202399 O\n0.798735 0.124985 0.666665 O\n0.442456 0.067995 0.743419 O\n0.989023 0.247559 0.975217 O\n0.300958 0.090283 0.135696 O\n0.631367 0.154311 0.057010 O\n0.705520 0.372230 0.834855 O\n0.344457 0.301103 0.911898 O\n0.505366 0.271643 0.520308 O\n0.867166 0.344126 0.440739 O\n0.162178 0.202762 0.595922 O\n0.053235 0.437671 0.763759 O\n0.418926 0.511727 0.694837 O\n0.777239 0.586992 0.623516 O\n0.223870 0.413177 0.372827 O\n0.581120 0.484102 0.303816 O\n0.945653 0.560617 0.238050 O\n0.842703 0.793322 0.407287 O\n0.122538 0.657553 0.553197 O\n0.494461 0.727790 0.474578 O\n0.655595 0.699478 0.088602 O\n0.296045 0.631227 0.166316 O\n0.362417 0.845269 0.948174 O\n0.706616 0.917945 0.870044 O\n0.017226 0.753044 0.025821 O\n0.552754 0.932867 0.256988 O\n0.198662 0.878437 0.340202 O\n0.098699 0.991863 0.791955 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.599326682012672,
"density_atomic": 0.10848404194134524,
"volume": 460.8972813442351,
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"formula_full": "Li9 Co13 O28",
"formula_reduced": "Li9Co13O28",
"formula_anonymous": "A9B13C28",
"energy": -324.04876864000005,
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"updated_at": "2021-11-28T01:34:27.130000Z",
"spacegroup": 1
},
{
"id": "mp-1197501",
"created_at": "2022-09-04T14:39:23.786408Z",
"structure_string": "Bi12 Se6 Br4 O28\n1.0\n7.238381 0.000000 0.000000\n2.346337 11.023620 0.000000\n1.754718 4.583894 11.349176\nBi Se Br O\n12 6 4 28\ndirect\n0.539643 0.635820 0.362213 Bi\n0.460357 0.364180 0.637787 Bi\n0.066154 0.812175 0.327104 Bi\n0.933846 0.187825 0.672896 Bi\n0.136879 0.459936 0.379655 Bi\n0.863121 0.540064 0.620345 Bi\n0.804381 0.920869 0.006594 Bi\n0.195619 0.079131 0.993406 Bi\n0.288563 0.706975 0.068151 Bi\n0.711437 0.293025 0.931849 Bi\n0.316800 0.753548 0.612843 Bi\n0.683200 0.246452 0.387157 Bi\n0.532573 0.013529 0.205231 Se\n0.467427 0.986471 0.794769 Se\n0.239982 0.108519 0.431701 Se\n0.760018 0.891481 0.568299 Se\n0.815396 0.552322 0.134841 Se\n0.184604 0.447678 0.865159 Se\n0.595861 0.610624 0.841712 Br\n0.404139 0.389376 0.158288 Br\n0.056847 0.810278 0.834739 Br\n0.943153 0.189722 0.165261 Br\n0.791050 0.463626 0.287699 O\n0.208950 0.536374 0.712301 O\n0.266390 0.669021 0.260717 O\n0.733610 0.330979 0.739283 O\n0.911705 0.111762 0.920160 O\n0.088295 0.888238 0.079840 O\n0.959207 0.625412 0.425742 O\n0.040793 0.374588 0.574258 O\n0.587214 0.545297 0.559816 O\n0.412786 0.454703 0.440184 O\n0.574883 0.094305 0.051425 O\n0.425117 0.905695 0.948575 O\n0.309884 0.751654 0.438363 O\n0.690116 0.248346 0.561637 O\n0.982387 0.642231 0.135497 O\n0.017613 0.357769 0.864503 O\n0.619197 0.673598 0.117580 O\n0.380803 0.326402 0.882420 O\n0.717161 0.883856 0.220077 O\n0.282839 0.116144 0.779923 O\n0.340193 0.950163 0.198117 O\n0.659807 0.049837 0.801883 O\n0.982687 0.807191 0.545795 O\n0.017313 0.192809 0.454205 O\n0.258411 0.977698 0.565013 O\n0.741589 0.022302 0.434987 O\n0.631955 0.790469 0.544329 O\n0.368045 0.209531 0.455671 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Bi",
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"Br",
"O"
],
"chemical_system": "Bi-Br-O-Se",
"density": 6.874623181132393,
"density_atomic": 0.05521282902758775,
"volume": 905.5866341320221,
"volume_molar": 10.907140362235317,
"formula_full": "Bi12 Se6 Br4 O28",
"formula_reduced": "Bi6Se3(BrO7)2",
"formula_anonymous": "A2B3C6D14",
"energy": -289.46625469,
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"updated_at": "2021-11-28T01:34:27.712000Z",
"spacegroup": 2
},
{
"id": "mp-1218723",
"created_at": "2022-09-04T14:39:26.134791Z",
"structure_string": "Sr6 Ca2 Nd2 Mn10 O30\n1.0\n5.503907 0.000000 0.000000\n-2.509176 9.093001 0.000000\n-2.674329 -2.348309 11.567069\nSr Ca Nd Mn O\n6 2 2 10 30\ndirect\n0.948619 0.551315 0.349434 Sr\n0.345204 0.148772 0.550707 Sr\n0.452265 0.050709 0.853007 Sr\n0.850954 0.649676 0.049307 Sr\n0.650942 0.851538 0.448096 Sr\n0.050973 0.448523 0.651890 Sr\n0.152396 0.349633 0.950588 Ca\n0.552565 0.950762 0.153584 Ca\n0.751264 0.749151 0.746141 Nd\n0.244124 0.250211 0.246991 Nd\n0.498002 0.498772 0.498459 Mn\n0.700762 0.300056 0.097942 Mn\n0.098165 0.900297 0.297528 Mn\n0.900996 0.101637 0.702229 Mn\n0.301493 0.700260 0.902785 Mn\n0.599201 0.399680 0.801553 Mn\n0.796760 0.198294 0.398232 Mn\n0.199840 0.800152 0.600244 Mn\n0.002371 0.000184 0.001384 Mn\n0.401646 0.601654 0.198408 Mn\n0.148891 0.349879 0.442450 O\n0.352214 0.151054 0.057935 O\n0.747574 0.750280 0.244832 O\n0.551218 0.941731 0.657191 O\n0.950762 0.556274 0.849713 O\n0.247001 0.251337 0.754308 O\n0.444701 0.056190 0.338133 O\n0.847809 0.649227 0.554387 O\n0.658343 0.849508 0.948630 O\n0.050963 0.444875 0.151504 O\n0.429001 0.570895 0.355809 O\n0.610161 0.372537 0.957975 O\n0.013857 0.981546 0.159098 O\n0.822196 0.165967 0.554986 O\n0.212003 0.769163 0.758467 O\n0.569107 0.429464 0.642918 O\n0.782484 0.222422 0.238929 O\n0.173167 0.831667 0.443285 O\n0.967387 0.016287 0.841558 O\n0.362854 0.614717 0.038246 O\n0.366605 0.645024 0.576400 O\n0.549802 0.435670 0.174920 O\n0.960646 0.044981 0.370266 O\n0.766307 0.245248 0.777966 O\n0.179272 0.849126 0.982204 O\n0.628714 0.352554 0.420693 O\n0.863255 0.167858 0.026290 O\n0.251903 0.763565 0.225012 O\n0.034926 0.951508 0.631486 O\n0.458337 0.568169 0.825897 O\n",
"nsites": 50,
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"elements": [
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],
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"volume": 578.8974707109072,
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"formula_full": "Sr6 Ca2 Nd2 Mn10 O30",
"formula_reduced": "Sr3CaNdMn5O15",
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"energy": -392.69781246,
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"updated_at": "2021-11-28T01:34:30.940000Z",
"spacegroup": 1
},
{
"id": "mp-1222932",
"created_at": "2022-09-04T14:39:25.634746Z",
"structure_string": "Li7 Ho3 Mo8 O32\n1.0\n6.826064 0.000000 0.000000\n2.589617 9.640722 0.000000\n1.154857 4.187780 9.859152\nLi Ho Mo O\n7 3 8 32\ndirect\n0.501421 0.500014 0.501516 Li\n0.999971 0.000752 0.500210 Li\n0.439430 0.150901 0.632212 Li\n0.935976 0.645935 0.637741 Li\n0.058726 0.349425 0.368494 Li\n0.560470 0.849854 0.368276 Li\n0.766892 0.455725 0.934158 Li\n0.271852 0.955315 0.938568 Ho\n0.726869 0.048694 0.058419 Ho\n0.231309 0.543289 0.056428 Ho\n0.385746 0.766949 0.702210 Mo\n0.885506 0.269580 0.702093 Mo\n0.115564 0.730870 0.298658 Mo\n0.614834 0.232203 0.298562 Mo\n0.345895 0.356565 0.819912 Mo\n0.841890 0.858300 0.821351 Mo\n0.155061 0.144431 0.177546 Mo\n0.658614 0.642404 0.177051 Mo\n0.588767 0.288943 0.908447 O\n0.088395 0.793886 0.912544 O\n0.913528 0.199647 0.093423 O\n0.410510 0.707098 0.087123 O\n0.637176 0.301600 0.640086 O\n0.136326 0.802260 0.640953 O\n0.863530 0.200148 0.359040 O\n0.362740 0.699386 0.359639 O\n0.055125 0.260748 0.567862 O\n0.557685 0.760870 0.568217 O\n0.445121 0.235536 0.433432 O\n0.944928 0.736611 0.432388 O\n0.437312 0.598263 0.860244 O\n0.945559 0.094087 0.864788 O\n0.054579 0.901967 0.136874 O\n0.549095 0.405549 0.145172 O\n0.295060 0.198894 0.794687 O\n0.793844 0.705328 0.795851 O\n0.201144 0.301100 0.205219 O\n0.701232 0.800722 0.204153 O\n0.318151 0.511142 0.660476 O\n0.816730 0.010630 0.661343 O\n0.180229 0.990809 0.336999 O\n0.685187 0.491591 0.338280 O\n0.642475 0.922439 0.929710 O\n0.158475 0.415661 0.931783 O\n0.860374 0.586847 0.073319 O\n0.353741 0.077505 0.070640 O\n0.385912 0.934199 0.734859 O\n0.891586 0.434944 0.726702 O\n0.116970 0.564186 0.267794 O\n0.612488 0.066199 0.264549 O\n",
"nsites": 50,
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"elements": [
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"Ho",
"Mo",
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],
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"volume": 648.81290248793,
"volume_molar": 7.814485251372938,
"formula_full": "Li7 Ho3 Mo8 O32",
"formula_reduced": "Li7Ho3(MoO4)8",
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"energy": -394.33113263,
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"updated_at": "2021-11-28T01:34:23.738000Z",
"spacegroup": 1
},
{
"id": "mp-720723",
"created_at": "2022-09-04T14:39:43.247354Z",
"structure_string": "K2 Al4 Ni2 P6 H8 O28\n1.0\n5.104135 6.593688 0.000000\n-5.104135 6.593688 0.000000\n0.000000 2.706768 8.346091\nK Al Ni P H O\n2 4 2 6 8 28\ndirect\n0.134775 0.865225 0.250000 K\n0.865225 0.134775 0.750000 K\n0.594941 0.749361 0.926841 Al\n0.250639 0.405059 0.573159 Al\n0.405059 0.250639 0.073159 Al\n0.749361 0.594941 0.426841 Al\n0.226093 0.773907 0.750000 Ni\n0.773907 0.226093 0.250000 Ni\n0.331955 0.081730 0.826405 P\n0.918270 0.668045 0.673595 P\n0.668045 0.918270 0.173595 P\n0.081730 0.331955 0.326405 P\n0.498098 0.501902 0.750000 P\n0.501902 0.498098 0.250000 P\n0.427152 0.871582 0.458596 H\n0.128418 0.572848 0.041404 H\n0.572848 0.128418 0.541404 H\n0.871582 0.427152 0.958596 H\n0.281344 0.020417 0.520331 H\n0.979583 0.718656 0.979669 H\n0.718656 0.979583 0.479669 H\n0.020417 0.281344 0.020331 H\n0.003194 0.808041 0.679322 O\n0.191959 0.996806 0.820678 O\n0.996806 0.191959 0.320678 O\n0.808041 0.003194 0.179322 O\n0.309323 0.899335 0.516474 O\n0.100665 0.690677 0.983526 O\n0.690677 0.100665 0.483526 O\n0.899335 0.309323 0.016474 O\n0.473196 0.670934 0.806785 O\n0.329066 0.526804 0.693215 O\n0.526804 0.329066 0.193215 O\n0.670934 0.473196 0.306785 O\n0.524406 0.348907 0.887081 O\n0.651093 0.475594 0.612919 O\n0.475594 0.651093 0.112919 O\n0.348907 0.524406 0.387081 O\n0.789602 0.625966 0.833766 O\n0.374034 0.210398 0.666234 O\n0.210398 0.374034 0.166234 O\n0.625966 0.789602 0.333766 O\n0.727463 0.824832 0.030698 O\n0.175168 0.272537 0.469302 O\n0.272537 0.175168 0.969302 O\n0.824832 0.727463 0.530698 O\n0.503527 0.959574 0.841051 O\n0.040426 0.496473 0.658949 O\n0.496473 0.040426 0.158949 O\n0.959574 0.503527 0.341051 O\n",
"nsites": 50,
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"elements": [
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],
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"volume": 561.7766154218104,
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"formula_full": "K2 Al4 Ni2 P6 H8 O28",
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"energy": -349.81490863,
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"updated_at": "2021-11-28T01:34:35.624000Z",
"spacegroup": 15
},
{
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