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{
"id": "mp-29532",
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"structure_string": "Ca22 Re8 O48\n1.0\n-5.555808 5.555808 8.343563\n5.555808 -5.555808 8.343563\n5.555808 5.555808 -8.343563\nCa Re O\n22 8 48\ndirect\n0.366185 0.866185 0.500000 Ca\n0.616185 0.616185 0.000000 Ca\n0.882468 0.382468 0.500000 Ca\n0.132468 0.132468 0.000000 Ca\n0.673290 0.173290 0.500000 Ca\n0.923290 0.923290 0.000000 Ca\n0.433852 0.666930 0.198531 Ca\n0.416930 0.718399 0.733079 Ca\n0.985321 0.683852 0.266921 Ca\n0.468399 0.235321 0.801469 Ca\n0.030968 0.766818 0.701567 Ca\n0.516818 0.315250 0.235849 Ca\n0.079401 0.280968 0.764151 Ca\n0.065250 0.329401 0.298433 Ca\n0.813531 0.881226 0.466926 Ca\n0.631226 0.664300 0.567695 Ca\n0.096605 0.063531 0.432305 Ca\n0.414300 0.346605 0.533074 Ca\n0.399797 0.928810 0.065178 Ca\n0.678810 0.113633 0.029013 Ca\n0.084619 0.649797 0.970987 Ca\n0.863633 0.334619 0.934822 Ca\n0.248931 0.000655 0.750587 Re\n0.750655 0.500068 0.251723 Re\n0.248345 0.498931 0.748277 Re\n0.250068 0.498345 0.249413 Re\n0.740183 0.998827 0.740109 Re\n0.748827 0.508718 0.758644 Re\n0.750074 0.990183 0.241356 Re\n0.258718 0.000074 0.259891 Re\n0.761671 0.474514 0.080381 O\n0.224514 0.644133 0.212843 O\n0.431289 0.011671 0.787157 O\n0.394133 0.681289 0.919619 O\n0.863096 0.372000 0.277386 O\n0.122000 0.344614 0.008905 O\n0.335709 0.113096 0.991095 O\n0.094614 0.585709 0.722614 O\n0.585562 0.330247 0.084686 O\n0.080247 0.495561 0.244685 O\n0.250875 0.835562 0.755315 O\n0.245561 0.500875 0.915314 O\n0.163482 0.886516 0.509189 O\n0.636516 0.627327 0.223034 O\n0.404293 0.413482 0.776966 O\n0.377327 0.654293 0.490811 O\n0.246178 0.164844 0.743944 O\n0.914844 0.670900 0.418665 O\n0.252235 0.496178 0.581335 O\n0.420900 0.502235 0.256056 O\n0.065355 0.990214 0.710652 O\n0.740214 0.529562 0.424858 O\n0.104704 0.315355 0.575141 O\n0.279562 0.354704 0.289348 O\n0.624901 0.934335 0.281886 O\n0.684335 0.902449 0.809434 O\n0.093015 0.874901 0.190566 O\n0.652449 0.343015 0.718114 O\n0.326988 0.843244 0.191732 O\n0.593244 0.901513 0.016256 O\n0.419540 0.122480 0.322743 O\n0.872480 0.049737 0.202941 O\n0.846797 0.669540 0.797059 O\n0.799737 0.096797 0.677257 O\n0.885888 0.399344 0.716952 O\n0.149344 0.932392 0.013457 O\n0.918936 0.135888 0.986543 O\n0.682392 0.168936 0.283048 O\n0.345078 0.070144 0.491434 O\n0.820144 0.828710 0.225066 O\n0.603643 0.595078 0.774934 O\n0.578710 0.853643 0.508566 O\n0.166127 0.145946 0.292822 O\n0.895946 0.103124 0.479819 O\n0.623305 0.416127 0.520181 O\n0.853124 0.873305 0.707178 O\n0.651513 0.135257 0.808268 O\n0.885257 0.576988 0.983744 O\n",
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"formula_full": "Ca22 Re8 O48",
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},
{
"id": "mp-759812",
"created_at": "2022-09-04T14:43:24.622339Z",
"structure_string": "Li4 Ti11 O24\n1.0\n2.994744 9.817180 0.000000\n-2.994744 9.817180 0.000000\n0.000000 3.624586 7.688717\nLi Ti O\n4 11 24\ndirect\n0.584034 0.584034 0.531984 Li\n0.415966 0.415966 0.468016 Li\n0.089056 0.089056 0.789076 Li\n0.910944 0.910944 0.210924 Li\n0.666793 0.177567 0.838890 Ti\n0.822433 0.333207 0.161110 Ti\n0.170570 0.170570 0.314259 Ti\n0.341466 0.341466 0.157279 Ti\n0.177567 0.666793 0.838890 Ti\n0.333207 0.822433 0.161110 Ti\n0.000000 0.500000 0.500000 Ti\n0.829430 0.829430 0.685741 Ti\n0.658534 0.658534 0.842721 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.865883 0.301592 0.404685 O\n0.698408 0.134117 0.595315 O\n0.653383 0.164848 0.071746 O\n0.177971 0.177971 0.564185 O\n0.155796 0.155796 0.113605 O\n0.489362 0.489362 0.748367 O\n0.346176 0.346176 0.923339 O\n0.327211 0.327211 0.412823 O\n0.510638 0.510638 0.251633 O\n0.034028 0.465514 0.270995 O\n0.164848 0.653383 0.071746 O\n0.835152 0.346617 0.928254 O\n0.301592 0.865883 0.404685 O\n0.134117 0.698408 0.595315 O\n0.965972 0.534486 0.729005 O\n0.007080 0.007080 0.255865 O\n0.672789 0.672789 0.587177 O\n0.992920 0.992920 0.744135 O\n0.844204 0.844204 0.886395 O\n0.822029 0.822029 0.435815 O\n0.653824 0.653824 0.076661 O\n0.534486 0.965972 0.729005 O\n0.346617 0.835152 0.928254 O\n0.465514 0.034028 0.270995 O\n",
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"elements": [
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"formula_full": "Li4 Ti11 O24",
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{
"id": "mp-777965",
"created_at": "2022-09-04T14:45:22.270317Z",
"structure_string": "Na4 Ti11 O24\n1.0\n9.095016 5.253754 0.000000\n-9.095016 5.253754 0.000000\n0.000000 3.400879 5.130363\nNa Ti O\n4 11 24\ndirect\n0.742463 0.419379 0.768859 Na\n0.419379 0.742463 0.768859 Na\n0.709148 0.709148 0.874349 Na\n0.091935 0.091935 0.728203 Na\n0.706851 0.706851 0.369550 Ti\n0.875649 0.039373 0.356755 Ti\n0.709993 0.208198 0.373767 Ti\n0.039373 0.875649 0.356755 Ti\n0.376723 0.037666 0.879181 Ti\n0.038409 0.375849 0.372554 Ti\n0.208198 0.709993 0.373767 Ti\n0.539029 0.378411 0.392776 Ti\n0.378411 0.539029 0.392776 Ti\n0.375849 0.038409 0.372554 Ti\n0.037666 0.376723 0.879181 Ti\n0.940870 0.940870 0.150290 O\n0.476564 0.476564 0.601135 O\n0.673301 0.825509 0.554054 O\n0.825510 0.673301 0.554054 O\n0.942379 0.429350 0.157532 O\n0.473956 0.988060 0.593411 O\n0.306726 0.102809 0.120433 O\n0.102809 0.306726 0.120433 O\n0.985962 0.985962 0.514563 O\n0.817296 0.146467 0.554758 O\n0.605476 0.261572 0.623084 O\n0.146467 0.817296 0.554758 O\n0.154772 0.810671 0.125870 O\n0.599626 0.269450 0.195797 O\n0.269450 0.599626 0.195797 O\n0.427607 0.427607 0.236062 O\n0.988060 0.473956 0.593411 O\n0.429350 0.942379 0.157532 O\n0.745127 0.591610 0.196153 O\n0.591610 0.745127 0.196153 O\n0.317070 0.111792 0.627644 O\n0.111792 0.317070 0.627644 O\n0.261572 0.605476 0.623084 O\n0.810671 0.154772 0.125870 O\n",
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{
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"structure_string": "Ba22 Os8 O48\n1.0\n-6.210189 6.210189 8.489802\n6.210189 -6.210189 8.489802\n6.210189 6.210189 -8.489802\nBa Os O\n22 8 48\ndirect\n0.130515 0.449357 0.265787 Ba\n0.225732 0.781963 0.028111 Ba\n0.199357 0.433570 0.818842 Ba\n0.947621 0.475732 0.943769 Ba\n0.524268 0.468037 0.471889 Ba\n0.135272 0.869485 0.318842 Ba\n0.514014 0.014014 0.500000 Ba\n0.985986 0.485986 0.500000 Ba\n0.764014 0.764014 0.000000 Ba\n0.614728 0.380515 0.181158 Ba\n0.802379 0.774268 0.556231 Ba\n0.619485 0.800643 0.234213 Ba\n0.183570 0.864728 0.734213 Ba\n0.996148 0.052379 0.528111 Ba\n0.750000 0.250000 0.500000 Ba\n0.753852 0.197621 0.971889 Ba\n0.550643 0.816430 0.681158 Ba\n0.218037 0.246148 0.443769 Ba\n0.235986 0.235986 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.566430 0.385272 0.765787 Ba\n0.531963 0.003852 0.056231 Ba\n0.375000 0.125000 0.750000 Os\n0.375000 0.625000 0.750000 Os\n0.875000 0.625000 0.750000 Os\n0.375000 0.625000 0.250000 Os\n0.875000 0.625000 0.250000 Os\n0.875000 0.125000 0.750000 Os\n0.375000 0.125000 0.250000 Os\n0.875000 0.125000 0.250000 Os\n0.761509 0.232427 0.245569 O\n0.974986 0.248986 0.746990 O\n0.202492 0.486326 0.089249 O\n0.236326 0.647077 0.783834 O\n0.265939 0.011509 0.029082 O\n0.751465 0.998474 0.023735 O\n0.988491 0.017573 0.254431 O\n0.973995 0.701357 0.463823 O\n0.218851 0.967648 0.601698 O\n0.484061 0.238491 0.470918 O\n0.977996 0.224986 0.225999 O\n0.397077 0.113243 0.910751 O\n0.384050 0.632847 0.101698 O\n0.032352 0.634050 0.251203 O\n0.986857 0.515939 0.754431 O\n0.998535 0.251526 0.476265 O\n0.772004 0.025014 0.274001 O\n0.367153 0.468851 0.751203 O\n0.489828 0.026005 0.727362 O\n0.248004 0.022004 0.246990 O\n0.767573 0.013143 0.529082 O\n0.382847 0.781149 0.748797 O\n0.763143 0.734061 0.745569 O\n0.501996 0.227996 0.253010 O\n0.513674 0.602923 0.716166 O\n0.365950 0.617153 0.398302 O\n0.886757 0.797508 0.283834 O\n0.451357 0.487534 0.227362 O\n0.775261 0.522270 0.523735 O\n0.998986 0.751996 0.774001 O\n0.982427 0.236857 0.970918 O\n0.751014 0.498004 0.725999 O\n0.001526 0.025261 0.752991 O\n0.775014 0.001014 0.753010 O\n0.272270 0.248535 0.247009 O\n0.748474 0.224739 0.747009 O\n0.776005 0.548643 0.036177 O\n0.974739 0.727730 0.976265 O\n0.260172 0.223995 0.772638 O\n0.298643 0.762466 0.272638 O\n0.352923 0.136757 0.589249 O\n0.547508 0.763674 0.410751 O\n0.717648 0.615950 0.248797 O\n0.531149 0.282352 0.898302 O\n0.477730 0.001465 0.252991 O\n0.237534 0.510172 0.536177 O\n0.863243 0.452492 0.216166 O\n0.512466 0.739828 0.963823 O\n",
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{
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{
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"structure_string": "Li4 V11 O22\n1.0\n5.123669 0.000000 0.000000\n-0.830660 8.979112 0.000000\n-0.797488 -4.258086 9.187828\nLi V O\n4 11 22\ndirect\n0.999118 0.998493 0.998740 Li\n0.902325 0.619667 0.809735 Li\n0.717570 0.912327 0.460716 Li\n0.128953 0.375335 0.185386 Li\n0.095564 0.861254 0.679967 V\n0.720259 0.405337 0.962022 V\n0.177631 0.232572 0.842995 V\n0.543454 0.678090 0.590252 V\n0.372099 0.962983 0.224255 V\n0.633949 0.040810 0.779131 V\n0.995904 0.504425 0.493836 V\n0.452454 0.316487 0.416515 V\n0.823422 0.762606 0.141897 V\n0.277889 0.593933 0.042367 V\n0.909970 0.135954 0.322102 V\n0.622732 0.599915 0.951060 O\n0.780143 0.840655 0.781251 O\n0.041019 0.434660 0.862086 O\n0.423646 0.871736 0.587424 O\n0.214571 0.664965 0.682357 O\n0.881893 0.219206 0.962285 O\n0.052955 0.930322 0.313354 O\n0.493329 0.245874 0.776306 O\n0.864366 0.721383 0.505740 O\n0.283080 0.024373 0.857926 O\n0.675412 0.493329 0.600386 O\n0.328777 0.517315 0.406581 O\n0.148940 0.300496 0.498365 O\n0.678781 0.969940 0.132807 O\n0.517760 0.762618 0.230533 O\n0.120166 0.796449 0.041989 O\n0.943769 0.062453 0.676867 O\n0.765315 0.335240 0.320856 O\n0.572183 0.108534 0.410121 O\n0.952725 0.563978 0.140106 O\n0.237377 0.159852 0.221064 O\n0.393462 0.388392 0.042240 O\n",
"nsites": 37,
"nelements": 3,
"elements": [
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],
"chemical_system": "Li-O-V",
"density": 3.693169257072037,
"density_atomic": 0.08753352405606252,
"volume": 422.69519477249247,
"volume_molar": 6.879810706744772,
"formula_full": "Li4 V11 O22",
"formula_reduced": "Li4V11O22",
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"formation_energy": null,
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"energy_uncorrected": -272.36779809,
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"total_magnetization": 14.9981701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.513000Z",
"spacegroup": 1
},
{
"id": "mp-680039",
"created_at": "2022-09-04T14:45:02.615840Z",
"structure_string": "Ce4 Lu11 S22\n1.0\n1.940242 19.308300 0.000000\n-1.940242 19.308300 0.000000\n0.000000 0.259546 11.211447\nCe Lu S\n4 11 22\ndirect\n0.895699 0.895699 0.512448 Ce\n0.104301 0.104301 0.487552 Ce\n0.367033 0.367033 0.150826 Ce\n0.632967 0.632967 0.849174 Ce\n0.538027 0.538027 0.770253 Lu\n0.069592 0.069592 0.138442 Lu\n0.342520 0.342520 0.800495 Lu\n0.736801 0.736801 0.852123 Lu\n0.263199 0.263199 0.147877 Lu\n0.202399 0.202399 0.558935 Lu\n0.657480 0.657480 0.199505 Lu\n0.797601 0.797601 0.441065 Lu\n0.000000 0.000000 0.500000 Lu\n0.930408 0.930408 0.861558 Lu\n0.461973 0.461973 0.229747 Lu\n0.745061 0.745061 0.619513 S\n0.555185 0.555185 0.993241 S\n0.453439 0.453439 0.468325 S\n0.169168 0.169168 0.347828 S\n0.008035 0.008035 0.259104 S\n0.649977 0.649977 0.591457 S\n0.719539 0.719539 0.089272 S\n0.830832 0.830832 0.652172 S\n0.865138 0.865138 0.951447 S\n0.444815 0.444815 0.006759 S\n0.254939 0.254939 0.380487 S\n0.134862 0.134862 0.048553 S\n0.350023 0.350023 0.408543 S\n0.189762 0.189762 0.809129 S\n0.810238 0.810238 0.190871 S\n0.280461 0.280461 0.910728 S\n0.407248 0.407248 0.713399 S\n0.991965 0.991965 0.740896 S\n0.912741 0.912741 0.251782 S\n0.087259 0.087259 0.748218 S\n0.592752 0.592752 0.286601 S\n0.546561 0.546561 0.531675 S\n",
"nsites": 37,
"nelements": 3,
"elements": [
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"Lu",
"S"
],
"chemical_system": "Ce-Lu-S",
"density": 6.306965609028808,
"density_atomic": 0.04404636980896028,
"volume": 840.0238239945293,
"volume_molar": 13.672274891482488,
"formula_full": "Ce4 Lu11 S22",
"formula_reduced": "Ce4(LuS2)11",
"formula_anonymous": "A4B11C22",
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"energy_per_atom": -6.769416197837838,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -239.40239932,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:52.945000Z",
"spacegroup": 12
}
]
}