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{
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"results": [
{
"id": "mp-770354",
"created_at": "2022-09-04T14:46:15.959156Z",
"structure_string": "Li6 V6 B4 O20\n1.0\n9.422264 0.000000 0.000000\n0.000000 3.011770 0.000000\n0.000000 0.030269 12.000968\nLi V B O\n6 6 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.006725 0.001672 0.277221 Li\n0.493275 0.001672 0.777221 Li\n0.500000 0.000000 0.500000 Li\n0.506725 0.998328 0.222779 Li\n0.993275 0.998328 0.722779 Li\n0.000000 0.500000 0.500000 V\n0.766018 0.475505 0.114574 V\n0.733982 0.475505 0.614574 V\n0.500000 0.500000 0.000000 V\n0.266018 0.524495 0.385426 V\n0.233982 0.524495 0.885426 V\n0.764366 0.504309 0.861765 B\n0.735634 0.504309 0.361765 B\n0.264366 0.495691 0.638235 B\n0.235634 0.495691 0.138235 B\n0.877741 0.006111 0.145764 O\n0.878712 0.993078 0.569016 O\n0.883208 0.504232 0.362828 O\n0.835151 0.497743 0.759874 O\n0.844106 0.511532 0.959185 O\n0.655894 0.511532 0.459185 O\n0.664849 0.497743 0.259874 O\n0.616792 0.504232 0.862828 O\n0.621288 0.993078 0.069016 O\n0.622259 0.006111 0.645764 O\n0.377741 0.993889 0.354236 O\n0.378712 0.006922 0.930984 O\n0.383208 0.495768 0.137172 O\n0.335151 0.502257 0.740126 O\n0.344106 0.488468 0.540815 O\n0.155894 0.488468 0.040815 O\n0.164849 0.502257 0.240126 O\n0.116792 0.495768 0.637172 O\n0.121288 0.006922 0.430984 O\n0.122259 0.993889 0.854236 O\n",
"nsites": 36,
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"elements": [
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"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 3.4644662430796616,
"density_atomic": 0.10570831533874811,
"volume": 340.55977417326176,
"volume_molar": 5.696941381292207,
"formula_full": "Li6 V6 B4 O20",
"formula_reduced": "Li3V3(BO5)2",
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"updated_at": "2021-11-28T01:37:28.495000Z",
"spacegroup": 14
},
{
"id": "mp-1220978",
"created_at": "2022-09-04T14:46:16.000240Z",
"structure_string": "Na1 Mn1 Cu1 Se2\n1.0\n2.067764 -3.581472 0.000000\n2.067764 3.581472 0.000000\n0.000000 0.000000 7.193204\nNa Mn Cu Se\n1 1 1 2\ndirect\n0.666667 0.333333 0.987915 Na\n0.333333 0.666667 0.392531 Mn\n0.000000 0.000000 0.626006 Cu\n0.000000 0.000000 0.257891 Se\n0.333333 0.666667 0.735658 Se\n",
"nsites": 5,
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"elements": [
"Na",
"Mn",
"Cu",
"Se"
],
"chemical_system": "Cu-Mn-Na-Se",
"density": 4.666346860487111,
"density_atomic": 0.04693049137659809,
"volume": 106.54054226445308,
"volume_molar": 12.83204284326531,
"formula_full": "Na1 Mn1 Cu1 Se2",
"formula_reduced": "NaMnCuSe2",
"formula_anonymous": "ABCD2",
"energy": -25.36303695,
"energy_per_atom": -5.07260739,
"energy_above_hull": null,
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"energy_uncorrected": -24.41903695,
"band_gap": 0.4518,
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"is_magnetic": true,
"total_magnetization": 5.0004844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.387000Z",
"spacegroup": 156
},
{
"id": "mp-780796",
"created_at": "2022-09-04T14:46:15.784711Z",
"structure_string": "Li4 Mn4 P4 H24 O30\n1.0\n-0.000439 4.838280 0.003075\n-11.273886 2.419624 -0.528487\n-1.208882 0.007944 12.064153\nLi Mn P H O\n4 4 4 24 30\ndirect\n0.988994 0.788869 0.921720 Li\n0.224258 0.789038 0.422042 Li\n0.776150 0.210966 0.577236 Li\n0.012931 0.210511 0.078610 Li\n0.077367 0.501908 0.875446 Mn\n0.579171 0.498414 0.623757 Mn\n0.420020 0.501575 0.375759 Mn\n0.922270 0.497769 0.124150 Mn\n0.519878 0.670220 0.785508 P\n0.810322 0.669408 0.286189 P\n0.189138 0.330479 0.713207 P\n0.479796 0.329664 0.214217 P\n0.567188 0.963672 0.856118 H\n0.235153 0.930871 0.767576 H\n0.468035 0.963934 0.352996 H\n0.151827 0.827900 0.626184 H\n0.833998 0.925476 0.268237 H\n0.019181 0.832722 0.124266 H\n0.898252 0.772411 0.596575 H\n0.328388 0.773403 0.097967 H\n0.631060 0.463875 0.929906 H\n0.094957 0.536349 0.570196 H\n0.904029 0.463848 0.429107 H\n0.368326 0.536153 0.070104 H\n0.680999 0.226376 0.900732 H\n0.102840 0.227859 0.403011 H\n0.989715 0.163987 0.876791 H\n0.167875 0.074139 0.730811 H\n0.851193 0.171376 0.373311 H\n0.534341 0.035648 0.646447 H\n0.759955 0.014994 0.933757 H\n0.767168 0.068771 0.231804 H\n0.778555 0.983703 0.568500 H\n0.434700 0.035527 0.144074 H\n0.224817 0.016103 0.431314 H\n0.241128 0.984284 0.066724 H\n0.725260 0.939254 0.909546 O\n0.334513 0.940215 0.407203 O\n0.010527 0.829322 0.567946 O\n0.296615 0.778064 0.810137 O\n0.162813 0.830099 0.067076 O\n0.604956 0.664563 0.660568 O\n0.927209 0.776868 0.311641 O\n0.793116 0.657647 0.858150 O\n0.731311 0.664270 0.161168 O\n0.549027 0.657296 0.358547 O\n0.405545 0.550921 0.805890 O\n0.253174 0.562019 0.532381 O\n0.043247 0.550057 0.306135 O\n0.814747 0.438289 0.967218 O\n0.184857 0.561385 0.032507 O\n0.956124 0.449812 0.693106 O\n0.746205 0.438134 0.466992 O\n0.594149 0.448960 0.193858 O\n0.450751 0.342781 0.640782 O\n0.268007 0.335765 0.838105 O\n0.207023 0.342011 0.141581 O\n0.073284 0.222952 0.687521 O\n0.394701 0.335289 0.339101 O\n0.842920 0.168601 0.933040 O\n0.703967 0.221756 0.189583 O\n0.991577 0.170817 0.431606 O\n0.667644 0.059400 0.592141 O\n0.313339 0.002401 0.751930 O\n0.275550 0.059874 0.090906 O\n0.688707 0.997432 0.247740 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.199139578259676,
"density_atomic": 0.09982743699670578,
"volume": 661.1408845664138,
"volume_molar": 6.0325507106815985,
"formula_full": "Li4 Mn4 P4 H24 O30",
"formula_reduced": "Li2Mn2P2(H4O5)3",
"formula_anonymous": "A2B2C2D12E15",
"energy": -414.02903616,
"energy_per_atom": -6.273167214545454,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -386.74703616,
"band_gap": 1.3793,
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"is_magnetic": true,
"total_magnetization": 15.9980804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.465000Z",
"spacegroup": 2
},
{
"id": "mp-1187366",
"created_at": "2022-09-04T14:46:15.995064Z",
"structure_string": "Tb1 Ru3\n1.0\n4.057556 0.000000 0.000000\n0.000000 4.057556 0.000000\n0.000000 0.000000 4.057556\nTb Ru\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Ru"
],
"chemical_system": "Ru-Tb",
"density": 11.487478733093205,
"density_atomic": 0.05987788117234539,
"volume": 66.80263098299812,
"volume_molar": 10.057371172948796,
"formula_full": "Tb1 Ru3",
"formula_reduced": "TbRu3",
"formula_anonymous": "AB3",
"energy": -31.66817528,
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"energy_uncorrected": -31.66817528,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.799000Z",
"spacegroup": 221
},
{
"id": "mp-1187354",
"created_at": "2022-09-04T14:46:16.082352Z",
"structure_string": "Tb3 Ce1\n1.0\n-2.499733 2.499733 4.950392\n2.499733 -2.499733 4.950392\n2.499733 2.499733 -4.950392\nTb Ce\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Ce\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ce-Tb",
"density": 8.278877229156985,
"density_atomic": 0.032327577588961626,
"volume": 123.73336631835399,
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"formula_full": "Tb3 Ce1",
"formula_reduced": "Tb3Ce",
"formula_anonymous": "AB3",
"energy": -19.49585306,
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"energy_uncorrected": -19.49585306,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.8906366,
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"updated_at": "2021-11-28T01:37:32.129000Z",
"spacegroup": 139
},
{
"id": "mp-1218616",
"created_at": "2022-09-04T14:46:15.862480Z",
"structure_string": "Sr3 Ca1 Al8 Si8 O40\n1.0\n13.153506 5.358093 0.000000\n-13.153506 5.358093 0.000000\n0.000000 2.145123 4.975120\nSr Ca Al Si O\n3 1 8 8 40\ndirect\n0.786521 0.786521 0.340412 Sr\n0.714729 0.214429 0.659336 Sr\n0.214429 0.714729 0.659336 Sr\n0.290883 0.290883 0.346100 Ca\n0.249395 0.002216 0.498684 Al\n0.749357 0.499544 0.500103 Al\n0.002216 0.249395 0.498684 Al\n0.499544 0.749357 0.500103 Al\n0.000298 0.750651 0.998550 Al\n0.498639 0.250428 0.001248 Al\n0.750651 0.000298 0.998550 Al\n0.250428 0.498639 0.001248 Al\n0.819786 0.441235 0.026952 Si\n0.320295 0.942706 0.025805 Si\n0.061684 0.181341 0.970322 Si\n0.556367 0.677026 0.978028 Si\n0.181341 0.061684 0.970322 Si\n0.677026 0.556367 0.978028 Si\n0.942706 0.320295 0.025805 Si\n0.441235 0.819786 0.026952 Si\n0.954870 0.642191 0.342731 O\n0.454046 0.142611 0.345122 O\n0.858094 0.044448 0.656345 O\n0.358619 0.544771 0.656223 O\n0.044448 0.858094 0.656345 O\n0.544771 0.358619 0.656223 O\n0.142611 0.454046 0.345122 O\n0.642191 0.954870 0.342731 O\n0.975023 0.614626 0.900393 O\n0.476107 0.115859 0.900466 O\n0.887708 0.026117 0.093271 O\n0.383964 0.519178 0.105245 O\n0.026117 0.887708 0.093271 O\n0.519178 0.383964 0.105245 O\n0.115859 0.476107 0.900466 O\n0.614626 0.975023 0.900393 O\n0.978504 0.978504 0.542883 O\n0.468902 0.468902 0.534418 O\n0.021712 0.521745 0.457438 O\n0.521745 0.021712 0.457438 O\n0.385490 0.739934 0.347564 O\n0.886788 0.239780 0.346463 O\n0.756318 0.611134 0.656655 O\n0.258754 0.119562 0.645627 O\n0.611134 0.756318 0.656655 O\n0.119562 0.258754 0.645627 O\n0.239780 0.886788 0.346463 O\n0.739934 0.385490 0.347564 O\n0.214747 0.895489 0.854084 O\n0.712454 0.392646 0.858790 O\n0.605938 0.784907 0.145798 O\n0.107303 0.287433 0.139389 O\n0.784907 0.605938 0.145798 O\n0.287433 0.107303 0.139389 O\n0.392646 0.712454 0.858790 O\n0.895489 0.214747 0.854084 O\n0.652273 0.652273 0.013861 O\n0.151965 0.151965 0.029617 O\n0.350012 0.850448 0.985725 O\n0.850448 0.350012 0.985725 O\n",
"nsites": 60,
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"elements": [
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"O"
],
"chemical_system": "Al-Ca-O-Si-Sr",
"density": 3.2758750734391286,
"density_atomic": 0.0855590432952597,
"volume": 701.270113469399,
"volume_molar": 7.038578890156488,
"formula_full": "Sr3 Ca1 Al8 Si8 O40",
"formula_reduced": "Sr3CaAl8(SiO5)8",
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"energy": -441.44004142,
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"spacegroup": 8
},
{
"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",
"nsites": 56,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.993369215772436,
"density_atomic": 0.0954301186097219,
"volume": 586.8168332580802,
"volume_molar": 6.310524232531444,
"formula_full": "Li8 Mn4 Cr12 O32",
"formula_reduced": "Li2MnCr3O8",
"formula_anonymous": "AB2C3D8",
"energy": -452.04438172,
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"updated_at": "2021-11-28T01:37:29.911000Z",
"spacegroup": 20
},
{
"id": "mp-1095170",
"created_at": "2022-09-04T14:46:15.947820Z",
"structure_string": "Sr4 Fe2 Os2 O12\n1.0\n-3.969533 -3.969533 0.000000\n0.000000 0.000000 -8.006385\n3.969531 -3.969532 0.000000\nSr Fe Os O\n4 2 2 12\ndirect\n0.500015 0.250002 0.000013 Sr\n0.000014 0.750003 0.500012 Sr\n0.500015 0.750003 0.000013 Sr\n0.000014 0.250002 0.500012 Sr\n0.499842 0.500007 0.499986 Fe\n0.999914 0.999951 0.999803 Fe\n0.500010 0.000002 0.500006 Os\n0.000005 0.500000 0.000010 Os\n0.000015 0.253622 0.000011 O\n0.500013 0.753621 0.500013 O\n0.247522 0.500003 0.247520 O\n0.747524 0.000002 0.747522 O\n0.247523 0.500003 0.752504 O\n0.747525 0.000002 0.252502 O\n0.000015 0.746383 0.000011 O\n0.500013 0.246383 0.500013 O\n0.752507 0.500003 0.752505 O\n0.252505 0.000002 0.252503 O\n0.752506 0.500003 0.247520 O\n0.252503 0.000002 0.747523 O\n",
"nsites": 20,
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"elements": [
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"Os",
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"chemical_system": "Fe-O-Os-Sr",
"density": 6.8090419080992985,
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"volume": 252.31619980947602,
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"formula_full": "Sr4 Fe2 Os2 O12",
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"updated_at": "2021-11-28T01:37:29.258000Z",
"spacegroup": 225
},
{
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