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{
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"results": [
{
"id": "mp-1245879",
"created_at": "2022-09-04T14:47:36.341331Z",
"structure_string": "Mn2 Fe1 N2\n1.0\n3.022307 -0.004553 -0.003237\n-1.515096 2.624224 0.000000\n-0.006410 -0.003701 5.927322\nMn Fe N\n2 1 2\ndirect\n0.666751 0.333375 0.166929 Mn\n0.333249 0.666625 0.833071 Mn\n0.000000 0.000000 0.500000 Fe\n0.664952 0.332475 0.737555 N\n0.335048 0.667525 0.262445 N\n",
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{
"id": "mp-1028363",
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"structure_string": "Ce1 Mg14 Sn1\n1.0\n6.399025 0.000000 -0.000000\n-3.199512 5.541717 0.000000\n0.000000 0.000000 10.511815\nCe Mg Sn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ce\n0.161636 0.830818 0.125000 Mg\n0.177912 0.838955 0.625000 Mg\n0.669182 0.338364 0.125000 Mg\n0.661045 0.322088 0.625000 Mg\n0.669182 0.830818 0.125000 Mg\n0.661045 0.838955 0.625000 Mg\n0.333092 0.166908 0.369916 Mg\n0.333092 0.166908 0.880084 Mg\n0.333092 0.666186 0.369916 Mg\n0.333092 0.666186 0.880084 Mg\n0.833814 0.166908 0.369916 Mg\n0.833814 0.166908 0.880084 Mg\n0.833333 0.666667 0.387920 Mg\n0.833333 0.666667 0.862080 Mg\n0.166667 0.333333 0.125000 Sn\n",
"nsites": 16,
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"elements": [
"Ce",
"Mg",
"Sn"
],
"chemical_system": "Ce-Mg-Sn",
"density": 2.6687608478413343,
"density_atomic": 0.0429224123974294,
"volume": 372.7656277063829,
"volume_molar": 14.03029425335996,
"formula_full": "Ce1 Mg14 Sn1",
"formula_reduced": "CeMg14Sn",
"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:38:10.839000Z",
"spacegroup": 187
},
{
"id": "mp-4883",
"created_at": "2022-09-04T14:47:36.428074Z",
"structure_string": "Ba1 Fe2 P2\n1.0\n-1.915006 1.915006 6.172695\n1.915006 -1.915006 6.172695\n1.915006 1.915006 -6.172695\nBa Fe P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.661456 0.661456 0.000000 P\n0.338544 0.338544 0.000000 P\n",
"nsites": 5,
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"elements": [
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"Fe",
"P"
],
"chemical_system": "Ba-Fe-P",
"density": 5.70275685867356,
"density_atomic": 0.05521981107860353,
"volume": 90.54721308051326,
"volume_molar": 10.905761251931281,
"formula_full": "Ba1 Fe2 P2",
"formula_reduced": "Ba(FeP)2",
"formula_anonymous": "AB2C2",
"energy": -33.7431906,
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"total_magnetization": 5.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.446000Z",
"spacegroup": 139
},
{
"id": "mp-550685",
"created_at": "2022-09-04T14:47:36.515798Z",
"structure_string": "Ba2 Ca1 Te1 O6\n1.0\n0.000000 4.254323 4.254323\n4.254323 0.000000 4.254323\n4.254323 4.254323 0.000000\nBa Ca Te O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Te\n0.729929 0.270071 0.729929 O\n0.729929 0.270071 0.270071 O\n0.729929 0.729929 0.270071 O\n0.270071 0.270071 0.729929 O\n0.270071 0.729929 0.729929 O\n0.270071 0.729929 0.270071 O\n",
"nsites": 10,
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"elements": [
"Ba",
"Ca",
"Te",
"O"
],
"chemical_system": "Ba-Ca-O-Te",
"density": 5.804636318956966,
"density_atomic": 0.06493496717885823,
"volume": 154.00023183896883,
"volume_molar": 9.274110732069039,
"formula_full": "Ba2 Ca1 Te1 O6",
"formula_reduced": "Ba2CaTeO6",
"formula_anonymous": "ABC2D6",
"energy": -66.54382466,
"energy_per_atom": -6.6543824659999995,
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"updated_at": "2021-11-28T01:38:16.957000Z",
"spacegroup": 225
},
{
"id": "mp-1100964",
"created_at": "2022-09-04T14:47:36.666748Z",
"structure_string": "U2 P2 H20 C8 N4 O16\n1.0\n6.714690 -0.450057 -2.390796\n-1.131081 8.453978 -1.803801\n1.445332 -0.115142 12.044135\nU P H C N O\n2 2 20 8 4 16\ndirect\n0.156405 0.336156 0.306666 U\n0.844181 0.665453 0.693109 U\n0.304198 0.624740 0.591978 P\n0.696149 0.376428 0.407974 P\n0.988342 0.228396 0.679277 H\n0.136441 0.129312 0.592859 H\n0.195323 0.337427 0.658892 H\n0.198003 0.207431 0.857725 H\n0.454068 0.126773 0.960481 H\n0.297715 0.738443 0.524948 H\n0.327792 0.873028 0.278089 H\n0.660800 0.074540 0.889558 H\n0.449151 0.007334 0.626422 H\n0.493205 0.220850 0.646526 H\n0.505145 0.777054 0.352476 H\n0.550104 0.990800 0.373595 H\n0.338717 0.924635 0.110503 H\n0.671434 0.125862 0.721399 H\n0.701543 0.262388 0.474723 H\n0.801353 0.791476 0.142137 H\n0.546378 0.874189 0.039841 H\n0.805260 0.663257 0.342316 H\n0.863238 0.871662 0.407042 H\n0.011744 0.771907 0.321191 H\n0.137287 0.221755 0.671937 C\n0.520008 0.111502 0.886782 C\n0.252014 0.193579 0.779181 C\n0.515710 0.123650 0.688526 C\n0.483327 0.874870 0.311054 C\n0.747619 0.805567 0.220831 C\n0.479885 0.888310 0.113366 C\n0.862724 0.778483 0.328429 C\n0.028454 0.196949 0.044751 N\n0.425382 0.144867 0.788538 N\n0.574097 0.854275 0.211237 N\n0.971124 0.802413 0.955033 N\n0.093829 0.775949 0.893323 O\n0.150573 0.649562 0.661692 O\n0.023308 0.853006 0.063525 O\n0.171435 0.530136 0.274605 O\n0.139149 0.137783 0.331591 O\n0.254866 0.458338 0.502880 O\n0.209086 0.226436 0.100354 O\n0.510873 0.655993 0.671167 O\n0.489715 0.346094 0.328568 O\n0.790673 0.774089 0.899137 O\n0.745878 0.542778 0.497098 O\n0.862326 0.864140 0.668272 O\n0.828416 0.471563 0.724953 O\n0.975806 0.144734 0.936343 O\n0.850111 0.351273 0.338518 O\n0.906035 0.223967 0.106585 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"U",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-U",
"density": 2.2719103220090897,
"density_atomic": 0.07362889932557984,
"volume": 706.2444295148438,
"volume_molar": 8.179044933662091,
"formula_full": "U2 P2 H20 C8 N4 O16",
"formula_reduced": "UPH10C4(NO4)2",
"formula_anonymous": "ABC2D4E8F10",
"energy": -342.9455708,
"energy_per_atom": -6.595107130769231,
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"updated_at": "2021-11-28T01:38:14.995000Z",
"spacegroup": 2
},
{
"id": "mp-1022123",
"created_at": "2022-09-04T14:47:36.890068Z",
"structure_string": "Mg6 Cu1 Si1\n1.0\n3.095162 -5.173203 0.000000\n3.095162 5.173203 0.000000\n0.000000 0.000000 4.851185\nMg Cu Si\n6 1 1\ndirect\n0.334807 0.166276 0.500000 Mg\n0.833724 0.665193 0.500000 Mg\n0.158054 0.333680 0.000000 Mg\n0.666320 0.841946 0.000000 Mg\n0.671810 0.328190 0.000000 Mg\n0.169400 0.830600 0.000000 Mg\n0.833364 0.166636 0.500000 Cu\n0.332524 0.667476 0.500000 Si\n",
"nsites": 8,
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"elements": [
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"Cu",
"Si"
],
"chemical_system": "Cu-Mg-Si",
"density": 2.538175024126149,
"density_atomic": 0.051495496403707784,
"volume": 155.35339124187922,
"volume_molar": 11.694499870024348,
"formula_full": "Mg6 Cu1 Si1",
"formula_reduced": "Mg6CuSi",
"formula_anonymous": "ABC6",
"energy": -18.51400137,
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"updated_at": "2021-11-28T01:38:14.153000Z",
"spacegroup": 38
},
{
"id": "mp-1224778",
"created_at": "2022-09-04T14:47:37.039167Z",
"structure_string": "H40 S2 N16 O26\n1.0\n6.045960 0.000000 0.000000\n0.000000 10.032400 0.000000\n0.000000 0.793289 12.666857\nH S N O\n40 2 16 26\ndirect\n0.953086 0.842976 0.078007 H\n0.453086 0.157024 0.921993 H\n0.961428 0.176830 0.471793 H\n0.461428 0.823170 0.528207 H\n0.001371 0.998480 0.120486 H\n0.501371 0.001520 0.879514 H\n0.065886 0.573260 0.378890 H\n0.565886 0.426740 0.621110 H\n0.889848 0.654485 0.293693 H\n0.389848 0.345515 0.706307 H\n0.659291 0.397417 0.094983 H\n0.159291 0.602583 0.905017 H\n0.060548 0.828401 0.723482 H\n0.560548 0.171599 0.276518 H\n0.390545 0.345076 0.113990 H\n0.890545 0.654924 0.886010 H\n0.154315 0.298936 0.462215 H\n0.654315 0.701064 0.537785 H\n0.465262 0.417791 0.998151 H\n0.965262 0.582209 0.001849 H\n0.452802 0.511746 0.104572 H\n0.952802 0.488254 0.895428 H\n0.972472 0.497339 0.272882 H\n0.472472 0.502661 0.727118 H\n0.035033 0.986362 0.765452 H\n0.535033 0.013638 0.234548 H\n0.041784 0.252059 0.581576 H\n0.541784 0.747941 0.418424 H\n0.156312 0.623629 0.255644 H\n0.656312 0.376371 0.744356 H\n0.219695 0.900027 0.092769 H\n0.719695 0.099973 0.907231 H\n0.888282 0.336884 0.486673 H\n0.388282 0.663116 0.513327 H\n0.109230 0.960769 0.639388 H\n0.609230 0.039231 0.360612 H\n0.055564 0.971207 0.996169 H\n0.555564 0.028793 0.003831 H\n0.844560 0.929762 0.683532 H\n0.344560 0.070238 0.316468 H\n0.573193 0.755839 0.169178 S\n0.073193 0.244161 0.830822 S\n0.002483 0.257021 0.125945 N\n0.502483 0.742979 0.874055 N\n0.057767 0.926582 0.071780 N\n0.557767 0.073418 0.928220 N\n0.059758 0.608600 0.621339 N\n0.559758 0.391400 0.378661 N\n0.493679 0.418235 0.077926 N\n0.993679 0.581765 0.922074 N\n0.022241 0.587060 0.300437 N\n0.522241 0.412940 0.699563 N\n0.012667 0.925399 0.702575 N\n0.512667 0.074601 0.297425 N\n0.997656 0.943632 0.397549 N\n0.497656 0.056368 0.602451 N\n0.011667 0.265596 0.500798 N\n0.511667 0.734404 0.499202 N\n0.197170 0.212735 0.140169 O\n0.697170 0.787265 0.859831 O\n0.853151 0.617353 0.633058 O\n0.353151 0.382647 0.366942 O\n0.377325 0.666937 0.157341 O\n0.877325 0.333063 0.842659 O\n0.142036 0.555779 0.541188 O\n0.642036 0.444221 0.458812 O\n0.760817 0.710452 0.104409 O\n0.260817 0.289548 0.895591 O\n0.189375 0.652397 0.690001 O\n0.689375 0.347603 0.309999 O\n0.510190 0.896801 0.132590 O\n0.010190 0.103199 0.867410 O\n0.843006 0.176761 0.117573 O\n0.343006 0.823239 0.882427 O\n0.643360 0.753815 0.282308 O\n0.143360 0.246185 0.717692 O\n0.967218 0.382558 0.119721 O\n0.467218 0.617442 0.880279 O\n0.051394 0.040884 0.332774 O\n0.551394 0.959116 0.667226 O\n0.100155 0.835282 0.400267 O\n0.600155 0.164718 0.599733 O\n0.835203 0.960789 0.459982 O\n0.335203 0.039211 0.540018 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "H-N-O-S",
"density": 1.6091542958985003,
"density_atomic": 0.10933024197193351,
"volume": 768.3144067454263,
"volume_molar": 5.508211315901013,
"formula_full": "H40 S2 N16 O26",
"formula_reduced": "H20SN8O13",
"formula_anonymous": "AB8C13D20",
"energy": -477.90066221,
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"updated_at": "2021-11-28T01:38:15.615000Z",
"spacegroup": 4
},
{
"id": "mp-766525",
"created_at": "2022-09-04T14:47:36.311514Z",
"structure_string": "Li11 Mn12 B12 O36\n1.0\n9.100143 0.000000 0.000000\n-4.522717 -7.912814 0.000000\n-4.512049 2.216294 -10.500495\nLi Mn B O\n11 12 12 36\ndirect\n0.509963 0.924089 0.086037 Li\n0.429147 0.553575 0.332373 Li\n0.175003 0.256440 0.082796 Li\n0.093094 0.887005 0.333877 Li\n0.164263 0.757233 0.583356 Li\n0.841566 0.589977 0.082817 Li\n0.765659 0.221143 0.335466 Li\n0.124312 0.385532 0.831324 Li\n0.790817 0.721070 0.831772 Li\n0.498213 0.423962 0.581816 Li\n0.455681 0.053438 0.830568 Li\n0.188977 0.929893 0.116576 Mn\n0.790285 0.900010 0.372864 Mn\n0.524550 0.598888 0.117926 Mn\n0.139123 0.728360 0.866290 Mn\n0.458218 0.228531 0.367348 Mn\n0.853645 0.413123 0.617841 Mn\n0.127901 0.565709 0.367906 Mn\n0.535859 0.775796 0.614060 Mn\n0.856605 0.263192 0.117127 Mn\n0.473779 0.399113 0.867737 Mn\n0.180037 0.102223 0.618161 Mn\n0.805990 0.066552 0.863542 Mn\n0.461780 0.901927 0.368440 B\n0.191306 0.597594 0.124219 B\n0.864031 0.754132 0.621910 B\n0.858616 0.931538 0.125051 B\n0.800089 0.570713 0.375322 B\n0.525492 0.265132 0.124850 B\n0.480519 0.739413 0.874391 B\n0.207727 0.441384 0.626440 B\n0.143970 0.071301 0.874199 B\n0.133370 0.238560 0.374187 B\n0.810928 0.403855 0.874639 B\n0.523909 0.097882 0.624833 B\n0.334152 0.957198 0.332508 O\n0.255827 0.751060 0.079643 O\n0.411035 0.741422 0.404873 O\n0.276931 0.503852 0.139765 O\n0.709166 0.873418 0.159389 O\n0.913186 0.903252 0.571567 O\n0.700689 0.669891 0.637743 O\n0.069003 0.907399 0.904307 O\n0.673332 0.626294 0.331784 O\n0.985426 0.692306 0.657890 O\n0.942814 0.836589 0.139188 O\n0.374416 0.205480 0.157577 O\n0.590124 0.419331 0.081020 O\n0.982187 0.674833 0.389246 O\n0.743165 0.407268 0.407742 O\n0.949410 0.455959 0.831386 O\n0.417360 0.845051 0.889018 O\n0.646513 0.039127 0.661213 O\n0.610141 0.171350 0.138152 O\n0.039884 0.538823 0.156203 O\n0.254950 0.592822 0.578802 O\n0.050977 0.356282 0.646854 O\n0.405294 0.576504 0.907248 O\n0.633018 0.000917 0.367372 O\n0.619511 0.792913 0.831450 O\n0.086372 0.179308 0.892983 O\n0.006820 0.294217 0.330981 O\n0.326244 0.374482 0.656203 O\n0.922861 0.084618 0.080169 O\n0.315514 0.342621 0.388050 O\n0.075927 0.075821 0.407395 O\n0.280828 0.125941 0.828094 O\n0.750400 0.511672 0.889430 O\n0.572591 0.252198 0.579227 O\n0.356840 0.008020 0.636689 O\n0.734442 0.241185 0.906561 O\n",
"nsites": 71,
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"elements": [
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],
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"volume": 756.1169026209925,
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"formula_full": "Li11 Mn12 B12 O36",
"formula_reduced": "Li11Mn12(BO3)12",
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"energy": -566.55546214,
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