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{
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{
"id": "mp-19484",
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"structure_string": "Ba4 Ca4 V8 O28\n1.0\n5.871943 0.000000 0.000000\n0.000000 7.615046 0.000000\n0.000000 0.000000 15.713467\nBa Ca V O\n4 4 8 28\ndirect\n0.250000 0.362867 0.785257 Ba\n0.750000 0.637133 0.214743 Ba\n0.750000 0.862867 0.714743 Ba\n0.250000 0.137133 0.285257 Ba\n0.250000 0.112931 0.553344 Ca\n0.250000 0.387069 0.053344 Ca\n0.750000 0.612931 0.946656 Ca\n0.750000 0.887069 0.446656 Ca\n0.750000 0.161776 0.142102 V\n0.250000 0.800404 0.060555 V\n0.750000 0.338224 0.642102 V\n0.250000 0.661776 0.357898 V\n0.750000 0.300404 0.439445 V\n0.250000 0.699596 0.560555 V\n0.750000 0.199596 0.939445 V\n0.250000 0.838224 0.857898 V\n0.250000 0.919350 0.150223 O\n0.750000 0.080650 0.849777 O\n0.750000 0.419350 0.349777 O\n0.250000 0.580650 0.650223 O\n0.981489 0.344309 0.940336 O\n0.481489 0.655691 0.059664 O\n0.018511 0.844309 0.559664 O\n0.518511 0.155691 0.440336 O\n0.018511 0.655691 0.059664 O\n0.518511 0.344309 0.940336 O\n0.981489 0.155691 0.440336 O\n0.481489 0.844309 0.559664 O\n0.250000 0.936574 0.965210 O\n0.750000 0.063426 0.034790 O\n0.750000 0.436574 0.534790 O\n0.250000 0.563426 0.465210 O\n0.486098 0.795215 0.346364 O\n0.986098 0.204785 0.653636 O\n0.513902 0.295215 0.153636 O\n0.013902 0.704785 0.846364 O\n0.513902 0.204785 0.653636 O\n0.013902 0.795215 0.346364 O\n0.486098 0.704785 0.846364 O\n0.986098 0.295215 0.153636 O\n0.250000 0.510941 0.278977 O\n0.750000 0.489059 0.721023 O\n0.750000 0.010941 0.221023 O\n0.250000 0.989059 0.778977 O\n",
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"formula_full": "Ba4 Ca4 V8 O28",
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{
"id": "mp-849546",
"created_at": "2022-09-04T14:48:30.325810Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.347708 0.000000 0.000000\n-0.172944 8.259541 0.000000\n-2.588753 -3.992205 7.131935\nLi Mn B O\n4 6 6 18\ndirect\n0.102144 0.020932 0.723130 Li\n0.615184 0.029374 0.724654 Li\n0.386903 0.273107 0.297031 Li\n0.240909 0.699785 0.982894 Li\n0.333545 0.629318 0.621806 Mn\n0.835080 0.629236 0.626191 Mn\n0.987103 0.373562 0.026874 Mn\n0.495564 0.375493 0.019054 Mn\n0.686815 0.991093 0.336962 Mn\n0.187963 0.989128 0.369127 Mn\n0.579693 0.321029 0.656550 B\n0.103955 0.339916 0.680300 B\n0.412598 0.668385 0.343292 B\n0.922688 0.685314 0.340536 B\n0.476049 0.996496 0.978997 B\n0.002208 0.989450 0.999273 B\n0.419742 0.085394 0.872475 O\n0.931982 0.085172 0.898835 O\n0.500001 0.129258 0.531421 O\n0.028270 0.149645 0.564702 O\n0.674987 0.375828 0.841780 O\n0.183681 0.418498 0.873431 O\n0.561723 0.100926 0.170807 O\n0.107261 0.090938 0.193503 O\n0.557774 0.437243 0.578339 O\n0.097113 0.457342 0.603453 O\n0.440917 0.803600 0.893177 O\n0.979840 0.800457 0.905955 O\n0.323141 0.480086 0.241790 O\n0.811728 0.505119 0.228051 O\n0.043447 0.753268 0.530051 O\n0.524416 0.749606 0.539215 O\n0.389524 0.778576 0.259273 O\n0.914238 0.803739 0.263445 O\n",
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"elements": [
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"volume": 373.92132187078244,
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"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -274.45756935,
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"spacegroup": 1
},
{
"id": "mp-1044892",
"created_at": "2022-09-04T14:42:06.496965Z",
"structure_string": "Ba1 Zn1 W4 O8\n1.0\n2.880833 -4.989748 0.000000\n2.880833 4.989748 0.000000\n0.000000 0.000000 7.319538\nBa Zn W O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.717251 W\n0.666667 0.333333 0.717251 W\n0.333333 0.666667 0.282749 W\n0.666667 0.333333 0.282749 W\n0.291531 0.291531 0.685855 O\n0.708469 0.000000 0.685855 O\n0.000000 0.708469 0.685855 O\n0.708469 0.708469 0.314145 O\n0.000000 0.291531 0.314145 O\n0.291531 0.000000 0.314145 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"elements": [
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"density_atomic": 0.06653002309468813,
"volume": 210.43131129046287,
"volume_molar": 9.05176412073246,
"formula_full": "Ba1 Zn1 W4 O8",
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"formula_anonymous": "ABC4D8",
"energy": -113.01169077,
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},
{
"id": "mp-1098016",
"created_at": "2022-09-04T14:41:19.804606Z",
"structure_string": "Li6 Eu4 B6 O18\n1.0\n10.409257 0.000000 0.000000\n0.000000 6.538755 0.000000\n0.000000 2.608159 7.112296\nLi Eu B O\n6 4 6 18\ndirect\n0.808213 0.676130 0.438697 Li\n0.308213 0.323870 0.561303 Li\n0.796882 0.851243 0.729046 Li\n0.296882 0.148757 0.270954 Li\n0.916754 0.325814 0.781313 Li\n0.416754 0.674186 0.218687 Li\n0.614446 0.108840 0.989292 Eu\n0.114446 0.891160 0.010708 Eu\n0.453865 0.724827 0.750209 Eu\n0.953865 0.275173 0.249791 Eu\n0.659859 0.957967 0.399490 B\n0.159859 0.042033 0.600510 B\n0.721841 0.273799 0.564637 B\n0.221841 0.726201 0.435363 B\n0.012652 0.744672 0.610517 B\n0.512652 0.255328 0.389483 B\n0.651829 0.808095 0.574962 O\n0.151829 0.191905 0.425038 O\n0.547497 0.087567 0.320336 O\n0.047497 0.912433 0.679664 O\n0.762998 0.989861 0.280814 O\n0.262998 0.010139 0.719186 O\n0.586209 0.276884 0.536380 O\n0.086209 0.723116 0.463620 O\n0.766687 0.155213 0.741876 O\n0.266687 0.844787 0.258124 O\n0.798368 0.391147 0.420596 O\n0.298368 0.608853 0.579404 O\n0.511014 0.822171 0.993965 O\n0.011014 0.177829 0.006035 O\n0.493059 0.389931 0.908899 O\n0.993059 0.610069 0.091101 O\n0.904327 0.635505 0.670731 O\n0.404327 0.364495 0.329269 O\n",
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],
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"density": 3.4383255349924635,
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"volume": 484.0883367058604,
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"formula_full": "Li6 Eu4 B6 O18",
"formula_reduced": "Li3Eu2(BO3)3",
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"energy": -274.45689976,
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{
"id": "mp-27503",
"created_at": "2022-09-04T14:42:56.059577Z",
"structure_string": "Li2 V6 O16\n1.0\n3.629265 0.000000 0.000000\n0.000000 6.837383 0.000000\n0.000000 3.025344 11.550896\nLi V O\n2 6 16\ndirect\n0.250000 0.814419 0.686814 Li\n0.750000 0.185581 0.313186 Li\n0.250000 0.307088 0.537674 V\n0.750000 0.692912 0.462326 V\n0.250000 0.125488 0.080830 V\n0.750000 0.874512 0.919170 V\n0.250000 0.266084 0.807190 V\n0.750000 0.733916 0.192810 V\n0.250000 0.606528 0.459920 O\n0.750000 0.393472 0.540080 O\n0.250000 0.950389 0.927983 O\n0.750000 0.049611 0.072017 O\n0.250000 0.129330 0.673618 O\n0.750000 0.870670 0.326382 O\n0.250000 0.232113 0.189341 O\n0.750000 0.767887 0.810659 O\n0.250000 0.179732 0.437805 O\n0.750000 0.820268 0.562195 O\n0.250000 0.326212 0.951604 O\n0.750000 0.673788 0.048396 O\n0.250000 0.495780 0.722535 O\n0.750000 0.504220 0.277465 O\n0.250000 0.819689 0.174643 O\n0.750000 0.180311 0.825357 O\n",
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"formula_full": "Li2 V6 O16",
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{
"id": "mp-756027",
"created_at": "2022-09-04T14:40:23.586304Z",
"structure_string": "Li4 Cr1 W3 O12\n1.0\n8.636721 0.000000 0.000000\n0.000000 5.022654 0.000000\n0.000000 0.033795 5.147254\nLi Cr W O\n4 1 3 12\ndirect\n0.299356 0.000000 0.000000 Li\n0.161244 0.500000 0.000000 Li\n0.692387 0.000000 0.500000 Li\n0.816080 0.500000 0.500000 Li\n0.903804 0.000000 0.000000 Cr\n0.392560 0.500000 0.500000 W\n0.604347 0.500000 0.000000 W\n0.074563 0.000000 0.500000 W\n0.741258 0.258013 0.849678 O\n0.417486 0.300379 0.822530 O\n0.075454 0.198799 0.820245 O\n0.572351 0.707133 0.685351 O\n0.913986 0.795898 0.669340 O\n0.236754 0.754717 0.638677 O\n0.236754 0.245283 0.361323 O\n0.913986 0.204102 0.330660 O\n0.572351 0.292867 0.314649 O\n0.075454 0.801201 0.179755 O\n0.417486 0.699621 0.177470 O\n0.741258 0.741987 0.150322 O\n",
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"formula_full": "Li4 Cr1 W3 O12",
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{
"id": "mp-774951",
"created_at": "2022-09-04T14:46:15.943744Z",
"structure_string": "Li8 Mn4 Cr12 O32\n1.0\n5.901134 -5.954958 0.000000\n5.901134 5.954958 0.000000\n0.000000 0.000000 8.349460\nLi Mn Cr O\n8 4 12 32\ndirect\n0.749420 0.499484 0.624731 Li\n0.500516 0.250580 0.875269 Li\n0.999292 0.750290 0.877413 Li\n0.750290 0.999292 0.122587 Li\n0.250580 0.500516 0.124731 Li\n0.499484 0.749420 0.375269 Li\n0.000708 0.249710 0.377413 Li\n0.249710 0.000708 0.622587 Li\n0.874996 0.125004 0.750000 Mn\n0.625169 0.625169 0.000000 Mn\n0.125004 0.874996 0.250000 Mn\n0.374831 0.374831 0.500000 Mn\n0.625492 0.875480 0.749179 Cr\n0.376751 0.623249 0.750000 Cr\n0.124520 0.374508 0.750821 Cr\n0.376649 0.874496 0.001815 Cr\n0.124996 0.124996 0.000000 Cr\n0.874496 0.376649 0.998185 Cr\n0.374508 0.124520 0.249179 Cr\n0.623249 0.376751 0.250000 Cr\n0.875480 0.625492 0.250821 Cr\n0.623351 0.125504 0.501815 Cr\n0.875004 0.875004 0.500000 Cr\n0.125504 0.623351 0.498185 Cr\n0.642632 0.108610 0.746903 O\n0.863413 0.892029 0.741234 O\n0.136935 0.603721 0.741343 O\n0.618605 0.641752 0.766543 O\n0.358248 0.381395 0.733457 O\n0.396279 0.863065 0.758657 O\n0.107971 0.136587 0.758766 O\n0.891390 0.357368 0.753097 O\n0.614755 0.860050 0.984917 O\n0.394478 0.634696 0.990595 O\n0.112684 0.367097 0.978953 O\n0.136774 0.885476 0.018380 O\n0.885476 0.136774 0.981620 O\n0.367097 0.112684 0.021047 O\n0.634696 0.394478 0.009405 O\n0.860050 0.614755 0.015083 O\n0.357368 0.891390 0.246903 O\n0.136587 0.107971 0.241234 O\n0.863065 0.396279 0.241343 O\n0.381395 0.358248 0.266543 O\n0.641752 0.618605 0.233457 O\n0.603721 0.136935 0.258657 O\n0.892029 0.863413 0.258766 O\n0.108610 0.642632 0.253097 O\n0.385245 0.139950 0.484917 O\n0.605522 0.365304 0.490595 O\n0.887316 0.632903 0.478953 O\n0.863226 0.114524 0.518380 O\n0.114524 0.863226 0.481620 O\n0.632903 0.887316 0.521047 O\n0.365304 0.605522 0.509405 O\n0.139950 0.385245 0.515083 O\n",
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"formula_full": "Li8 Mn4 Cr12 O32",
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"spacegroup": 20
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{
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"created_at": "2022-09-04T14:40:21.493936Z",
"structure_string": "K4 Sr4 Ce4 Nb4 O24\n1.0\n8.466685 0.000000 0.000000\n0.000000 8.499417 0.000000\n0.000000 0.000000 8.482831\nK Sr Ce Nb O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.250000 Nb\n0.750000 0.250000 0.750000 Nb\n0.250000 0.750000 0.750000 Nb\n0.013347 0.236624 0.262301 O\n0.986653 0.763376 0.262301 O\n0.986653 0.236624 0.737699 O\n0.013347 0.763376 0.737699 O\n0.263641 0.012983 0.223487 O\n0.263641 0.987017 0.776513 O\n0.736359 0.987017 0.223487 O\n0.736359 0.012983 0.776513 O\n0.235348 0.253216 0.012897 O\n0.764652 0.253216 0.987103 O\n0.235348 0.746784 0.987103 O\n0.764652 0.746784 0.012897 O\n0.486653 0.263376 0.237699 O\n0.513347 0.736624 0.237699 O\n0.513347 0.263376 0.762301 O\n0.486653 0.736624 0.762301 O\n0.236359 0.487017 0.276513 O\n0.236359 0.512983 0.723487 O\n0.763641 0.512983 0.276513 O\n0.763641 0.487017 0.723487 O\n0.264652 0.246784 0.487103 O\n0.735348 0.246784 0.512897 O\n0.264652 0.753216 0.512897 O\n0.735348 0.753216 0.487103 O\n",
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