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{
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{
"id": "mp-753040",
"created_at": "2022-09-04T14:45:54.069647Z",
"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n4.258924 4.579038 0.000000\n-4.258924 4.579038 0.000000\n0.000000 2.643663 5.942595\nLi Mn P H O\n1 1 3 1 10\ndirect\n0.998801 0.001199 0.500000 Li\n0.335371 0.664629 0.000000 Mn\n0.799590 0.554952 0.105166 P\n0.428279 0.571721 0.500000 P\n0.445048 0.200410 0.894834 P\n0.760023 0.239977 0.000000 H\n0.657076 0.672059 0.949629 O\n0.317327 0.980216 0.982475 O\n0.401791 0.729158 0.640353 O\n0.688057 0.593618 0.350668 O\n0.700896 0.190137 0.856556 O\n0.809863 0.299104 0.143444 O\n0.406382 0.311943 0.649332 O\n0.270842 0.598209 0.359647 O\n0.019784 0.682673 0.017525 O\n0.327941 0.342924 0.050371 O\n",
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"formula_full": "Li1 Mn1 P3 H1 O10",
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"spacegroup": 5
},
{
"id": "mp-1521800",
"created_at": "2022-09-04T14:45:40.136555Z",
"structure_string": "Na1 Ca1 Eu1 Se1 O6\n1.0\n0.000000 -3.998423 -3.998423\n3.998423 0.000000 -3.998423\n3.998423 -3.998423 0.000000\nNa Ca Eu Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Se\n0.724741 0.275259 0.275259 O\n0.275259 0.724741 0.724741 O\n0.724741 0.275259 0.724741 O\n0.275259 0.724741 0.275259 O\n0.724741 0.724741 0.275259 O\n0.275259 0.275259 0.724741 O\n",
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"elements": [
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],
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"density_atomic": 0.07821747525090098,
"volume": 127.84866767845222,
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"formula_full": "Na1 Ca1 Eu1 Se1 O6",
"formula_reduced": "NaCaEuSeO6",
"formula_anonymous": "ABCDE6",
"energy": -68.62564002,
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"updated_at": "2021-11-28T01:37:13.730000Z",
"spacegroup": 216
},
{
"id": "mp-1517259",
"created_at": "2022-09-04T14:45:55.210963Z",
"structure_string": "Na4 Sr4 Tb4 Bi4 O24\n1.0\n8.530322 0.000000 0.000000\n0.000000 8.479087 0.000000\n0.000000 0.000000 8.501031\nNa Sr Tb Bi O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 -0.000000 0.500000 Na\n-0.000000 0.500000 0.000000 Na\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.993251 0.238128 0.303790 O\n0.006749 0.761872 0.303790 O\n0.006749 0.238128 0.696210 O\n0.993251 0.761872 0.696210 O\n0.253470 0.992381 0.186897 O\n0.253470 0.007619 0.813103 O\n0.746530 0.007619 0.186897 O\n0.746530 0.992381 0.813103 O\n0.216797 0.312078 0.990892 O\n0.783203 0.312078 0.009108 O\n0.216797 0.687922 0.009108 O\n0.783203 0.687922 0.990892 O\n0.506749 0.261872 0.196210 O\n0.493251 0.738128 0.196210 O\n0.493251 0.261872 0.803790 O\n0.506749 0.738128 0.803790 O\n0.246530 0.507619 0.313103 O\n0.246530 0.492381 0.686897 O\n0.753470 0.492381 0.313103 O\n0.753470 0.507619 0.686897 O\n0.283203 0.187922 0.509108 O\n0.716797 0.187922 0.490892 O\n0.283203 0.812078 0.490892 O\n0.716797 0.812078 0.509108 O\n",
"nsites": 40,
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"elements": [
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"Tb",
"Bi",
"O"
],
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"density": 6.206146394287371,
"density_atomic": 0.06505398046975183,
"volume": 614.8739817481086,
"volume_molar": 9.257144169371953,
"formula_full": "Na4 Sr4 Tb4 Bi4 O24",
"formula_reduced": "NaSrTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -259.72522336,
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"updated_at": "2021-11-28T01:37:16.623000Z",
"spacegroup": 48
},
{
"id": "mp-40186",
"created_at": "2022-09-04T14:45:40.429996Z",
"structure_string": "Li2 Ca2 Pr2 Te2 O12\n1.0\n5.844943 0.000000 0.000000\n0.000000 5.567125 0.000000\n0.000000 5.475890 7.791238\nLi Ca Pr Te O\n2 2 2 2 12\ndirect\n0.280006 0.502499 0.997080 Li\n0.719994 0.502499 0.497080 Li\n0.693586 0.257763 0.252382 Ca\n0.306414 0.257763 0.752382 Ca\n0.181496 0.732832 0.252742 Pr\n0.818504 0.732832 0.752742 Pr\n0.739997 0.999519 0.000643 Te\n0.260003 0.999519 0.500643 Te\n0.708989 0.143557 0.760187 O\n0.458197 0.776595 0.049904 O\n0.435140 0.335597 0.453477 O\n0.922513 0.667911 0.045759 O\n0.976742 0.229585 0.447245 O\n0.222777 0.854143 0.740581 O\n0.291011 0.143557 0.260187 O\n0.541803 0.776595 0.549904 O\n0.564860 0.335597 0.953477 O\n0.077487 0.667911 0.545759 O\n0.023258 0.229585 0.947245 O\n0.777223 0.854143 0.240581 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ca",
"Pr",
"Te",
"O"
],
"chemical_system": "Ca-Li-O-Pr-Te",
"density": 5.390828737069335,
"density_atomic": 0.07888824083828,
"volume": 253.52320938427025,
"volume_molar": 7.633762264195142,
"formula_full": "Li2 Ca2 Pr2 Te2 O12",
"formula_reduced": "LiCaPrTeO6",
"formula_anonymous": "ABCDE6",
"energy": -137.56465088,
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"updated_at": "2021-11-28T01:37:06.131000Z",
"spacegroup": 7
},
{
"id": "mp-1076896",
"created_at": "2022-09-04T14:45:41.317137Z",
"structure_string": "Ba16 Sr16 Co12 Cu20 O80\n1.0\n-0.045684 -0.000634 11.286508\n11.243501 0.016062 -0.045947\n-5.575810 16.081158 -5.621595\nBa Sr Co Cu O\n16 16 12 20 80\ndirect\n0.309096 0.053676 0.118718 Ba\n0.300290 0.060957 0.620823 Ba\n0.306580 0.552300 0.119308 Ba\n0.804453 0.057378 0.120388 Ba\n0.805952 0.551735 0.118572 Ba\n0.184569 0.949562 0.384930 Ba\n0.183542 0.945681 0.875819 Ba\n0.683481 0.437794 0.873048 Ba\n0.056211 0.316276 0.121134 Ba\n0.058738 0.811827 0.117647 Ba\n0.557305 0.313609 0.121964 Ba\n0.553942 0.813055 0.119548 Ba\n0.437371 0.688376 0.380775 Ba\n0.434660 0.685277 0.874121 Ba\n0.939186 0.687303 0.383460 Ba\n0.928555 0.687562 0.871986 Ba\n0.306666 0.545098 0.609730 Sr\n0.805884 0.062317 0.611986 Sr\n0.802877 0.559098 0.611809 Sr\n0.192939 0.442381 0.390067 Sr\n0.186161 0.431556 0.883499 Sr\n0.694487 0.449966 0.391108 Sr\n0.694199 0.952596 0.390893 Sr\n0.689109 0.941606 0.882793 Sr\n0.053697 0.306957 0.610585 Sr\n0.051914 0.800001 0.610096 Sr\n0.554943 0.311902 0.613253 Sr\n0.551837 0.800025 0.609453 Sr\n0.439282 0.194137 0.390288 Sr\n0.430421 0.189593 0.885823 Sr\n0.945489 0.191477 0.392095 Sr\n0.946448 0.196189 0.887403 Sr\n0.989975 0.002044 0.993777 Co\n0.996700 0.491322 0.990546 Co\n0.486570 0.996314 0.985746 Co\n0.501470 0.006549 0.505257 Co\n0.488601 0.491321 0.987915 Co\n0.499083 0.497164 0.501018 Co\n0.235601 0.737822 0.981972 Co\n0.249356 0.754661 0.507783 Co\n0.737501 0.238557 0.983071 Co\n0.752276 0.252324 0.501264 Co\n0.744331 0.748954 0.996457 Co\n0.753012 0.753504 0.504859 Co\n0.997026 0.002596 0.504590 Cu\n0.002346 0.499112 0.502673 Cu\n0.244659 0.246239 0.995614 Cu\n0.249762 0.251164 0.503396 Cu\n0.118942 0.110792 0.250052 Cu\n0.105702 0.100055 0.744036 Cu\n0.123242 0.606192 0.253773 Cu\n0.117109 0.594059 0.743426 Cu\n0.625728 0.116546 0.260557 Cu\n0.619346 0.095789 0.747835 Cu\n0.624593 0.611744 0.256610 Cu\n0.615966 0.606497 0.743484 Cu\n0.374549 0.389047 0.256695 Cu\n0.364110 0.391835 0.748735 Cu\n0.376697 0.903420 0.260933 Cu\n0.369940 0.897818 0.746150 Cu\n0.874342 0.392355 0.261241 Cu\n0.868675 0.389721 0.743593 Cu\n0.867394 0.898475 0.253884 Cu\n0.858286 0.906154 0.747679 Cu\n0.120338 0.131751 0.498738 O\n0.108585 0.114729 0.994983 O\n0.137668 0.627152 0.498963 O\n0.104849 0.611598 0.989481 O\n0.626093 0.139685 0.496383 O\n0.609849 0.107720 0.988943 O\n0.630905 0.636523 0.498349 O\n0.606270 0.610622 0.993241 O\n0.123542 0.369533 0.997277 O\n0.126627 0.374358 0.504648 O\n0.132606 0.860374 0.997050 O\n0.119621 0.876099 0.510770 O\n0.628447 0.356444 0.995320 O\n0.620767 0.392210 0.507563 O\n0.633200 0.862149 0.998243 O\n0.619368 0.894453 0.511112 O\n0.381476 0.120457 0.500701 O\n0.367289 0.124424 0.993147 O\n0.382975 0.606611 0.495073 O\n0.351669 0.625108 0.989615 O\n0.868888 0.121236 0.494976 O\n0.858884 0.133188 0.994875 O\n0.873031 0.621773 0.499697 O\n0.853985 0.633734 0.992450 O\n0.379183 0.382045 0.999030 O\n0.377961 0.372387 0.506152 O\n0.383142 0.881335 0.996992 O\n0.369533 0.868325 0.509002 O\n0.878657 0.386373 0.996837 O\n0.868556 0.375591 0.509500 O\n0.877816 0.885717 0.998120 O\n0.863389 0.874687 0.507694 O\n0.064778 0.082501 0.136404 O\n0.053119 0.090902 0.633871 O\n0.071616 0.585549 0.141607 O\n0.082836 0.584069 0.633632 O\n0.574125 0.090078 0.148754 O\n0.578025 0.097780 0.639871 O\n0.575236 0.586337 0.144511 O\n0.572814 0.589274 0.633030 O\n0.445092 0.406279 0.367372 O\n0.428608 0.404033 0.860828 O\n0.441048 0.926400 0.372921 O\n0.432091 0.915658 0.859746 O\n0.943118 0.409799 0.372650 O\n0.936091 0.407864 0.855814 O\n0.925671 0.916201 0.365187 O\n0.925307 0.928482 0.862246 O\n0.316943 0.304345 0.144656 O\n0.315900 0.309943 0.636986 O\n0.328908 0.804289 0.152497 O\n0.333169 0.787896 0.637804 O\n0.819128 0.305054 0.150571 O\n0.818757 0.295286 0.633556 O\n0.820096 0.805618 0.140965 O\n0.831483 0.800927 0.639475 O\n0.188270 0.205304 0.359504 O\n0.181601 0.192345 0.856280 O\n0.180819 0.700886 0.363840 O\n0.176509 0.692660 0.855490 O\n0.694715 0.215249 0.370224 O\n0.699779 0.191219 0.859388 O\n0.679034 0.713384 0.365997 O\n0.674506 0.701090 0.855216 O\n0.483868 0.039206 0.265107 O\n0.470940 0.044537 0.759734 O\n0.490985 0.507179 0.252506 O\n0.472352 0.513934 0.739301 O\n0.983351 0.032130 0.262470 O\n0.948086 0.058029 0.749900 O\n0.989100 0.506945 0.252452 O\n0.963616 0.523191 0.734570 O\n0.241377 0.485127 0.263567 O\n0.212618 0.454025 0.750499 O\n0.234077 0.988191 0.251733 O\n0.212995 0.969295 0.733698 O\n0.742116 0.490237 0.266961 O\n0.725114 0.475771 0.739649 O\n0.727733 0.981796 0.260412 O\n0.696133 0.937904 0.743881 O\n",
"nsites": 144,
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"elements": [
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],
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"density": 5.5772312453551285,
"density_atomic": 0.0705316128570742,
"volume": 2041.637702115259,
"volume_molar": 8.53821501601461,
"formula_full": "Ba16 Sr16 Co12 Cu20 O80",
"formula_reduced": "Ba4Sr4Co3(CuO4)5",
"formula_anonymous": "A3B4C4D5E20",
"energy": -899.7629217,
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"updated_at": "2021-11-28T01:37:18.793000Z",
"spacegroup": 1
},
{
"id": "mp-767358",
"created_at": "2022-09-04T14:45:40.771004Z",
"structure_string": "Mn1 V3 Sb2 P6 O24\n1.0\n7.733982 -4.368379 0.000000\n7.733982 4.368379 0.000000\n5.266594 0.000000 7.152635\nMn V Sb P O\n1 3 2 6 24\ndirect\n0.850025 0.850025 0.850025 Mn\n0.351812 0.351812 0.351812 V\n0.145515 0.145515 0.145515 V\n0.647281 0.647281 0.647281 V\n0.995387 0.995387 0.995387 Sb\n0.497387 0.497387 0.497387 Sb\n0.455906 0.750310 0.043051 P\n0.750310 0.043051 0.455906 P\n0.043051 0.455906 0.750310 P\n0.961055 0.537407 0.253985 P\n0.253985 0.961055 0.537407 P\n0.537407 0.253985 0.961055 P\n0.698270 0.884093 0.492152 O\n0.884093 0.492152 0.698270 O\n0.492152 0.698270 0.884093 O\n0.262813 0.913449 0.065433 O\n0.606029 0.797271 0.024330 O\n0.429970 0.579864 0.235924 O\n0.913449 0.065433 0.262813 O\n0.579864 0.235924 0.429970 O\n0.994317 0.383542 0.199672 O\n0.235924 0.429970 0.579864 O\n0.946933 0.730022 0.091787 O\n0.199672 0.994317 0.383542 O\n0.797271 0.024330 0.606029 O\n0.065433 0.262813 0.913449 O\n0.768741 0.559096 0.419609 O\n0.024330 0.606029 0.797271 O\n0.419609 0.768741 0.559096 O\n0.091787 0.946933 0.730022 O\n0.559096 0.419609 0.768741 O\n0.383542 0.199672 0.994317 O\n0.730022 0.091787 0.946933 O\n0.496345 0.314395 0.116843 O\n0.116843 0.496345 0.314395 O\n0.314395 0.116843 0.496345 O\n",
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"formula_full": "Mn1 V3 Sb2 P6 O24",
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"spacegroup": 146
},
{
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"id": "mp-1235287",
"created_at": "2022-09-04T14:41:29.451724Z",
"structure_string": "Ba2 Li1 Mn2 P4 O14\n1.0\n5.425234 0.115062 -0.147218\n-0.352730 8.431789 -2.187814\n-0.105902 -0.721731 7.701798\nBa Li Mn P O\n2 1 2 4 14\ndirect\n0.189767 0.762025 0.951361 Ba\n0.818210 0.249872 0.009971 Ba\n0.802642 0.035984 0.338653 Li\n0.196447 0.604345 0.409993 Mn\n0.802054 0.376130 0.578151 Mn\n0.690778 0.712526 0.232288 P\n0.313003 0.307321 0.773661 P\n0.717430 0.790699 0.632496 P\n0.284322 0.201605 0.367804 P\n0.557973 0.223977 0.329162 O\n0.448518 0.734018 0.635859 O\n0.808246 0.935779 0.794616 O\n0.146540 0.052198 0.232981 O\n0.134454 0.357167 0.386203 O\n0.897146 0.646777 0.600505 O\n0.731886 0.842075 0.445918 O\n0.291332 0.172503 0.564641 O\n0.093056 0.421431 0.795648 O\n0.907231 0.596132 0.200719 O\n0.558953 0.402610 0.790004 O\n0.437756 0.627446 0.213625 O\n0.309034 0.209448 0.903037 O\n0.700723 0.827217 0.121038 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Ba-Li-Mn-O-P",
"density": 3.569839073608042,
"density_atomic": 0.06687637969681097,
"volume": 343.9181382765067,
"volume_molar": 9.004884515731597,
"formula_full": "Ba2 Li1 Mn2 P4 O14",
"formula_reduced": "Ba2LiMn2(P2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -178.24410616,
"energy_per_atom": -7.749743746086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.29010616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0876996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.268000Z",
"spacegroup": 1
}
]
}