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{
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"results": [
{
"id": "mp-1197816",
"created_at": "2022-09-04T14:40:18.019112Z",
"structure_string": "Au8 I40 N8\n1.0\n7.435439 0.000000 0.000000\n0.000000 13.534160 0.000000\n0.000000 0.000000 21.643870\nAu I N\n8 40 8\ndirect\n0.738218 0.083123 0.250000 Au\n0.761782 0.583123 0.250000 Au\n0.261782 0.916877 0.750000 Au\n0.238218 0.416877 0.750000 Au\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n0.439485 0.978061 0.250000 I\n0.060515 0.478061 0.250000 I\n0.560515 0.021939 0.750000 I\n0.939485 0.521939 0.750000 I\n0.737878 0.086249 0.128592 I\n0.762122 0.586249 0.371408 I\n0.262122 0.913751 0.628592 I\n0.237878 0.413751 0.871408 I\n0.262122 0.913751 0.871408 I\n0.237878 0.413751 0.628592 I\n0.737878 0.086249 0.371408 I\n0.762122 0.586249 0.128592 I\n0.041217 0.185537 0.250000 I\n0.458783 0.685537 0.250000 I\n0.958783 0.814463 0.750000 I\n0.541217 0.314463 0.750000 I\n0.298265 0.067210 0.055553 I\n0.201735 0.567210 0.444447 I\n0.701735 0.932790 0.555553 I\n0.798265 0.432790 0.944447 I\n0.701735 0.932790 0.944447 I\n0.798265 0.432790 0.555553 I\n0.298265 0.067210 0.444447 I\n0.201735 0.567210 0.055553 I\n0.088323 0.813295 0.034481 I\n0.411677 0.313295 0.465519 I\n0.911677 0.186705 0.534481 I\n0.588323 0.686705 0.965519 I\n0.911677 0.186705 0.965519 I\n0.588323 0.686705 0.534481 I\n0.088323 0.813295 0.465519 I\n0.411677 0.313295 0.034481 I\n0.048495 0.832978 0.185635 I\n0.451505 0.332978 0.314365 I\n0.951505 0.167022 0.685635 I\n0.548495 0.667022 0.814365 I\n0.951505 0.167022 0.814365 I\n0.548495 0.667022 0.685635 I\n0.048495 0.832978 0.314365 I\n0.451505 0.332978 0.185635 I\n0.528480 0.830562 0.111670 N\n0.971520 0.330562 0.388330 N\n0.471520 0.169438 0.611670 N\n0.028480 0.669438 0.888330 N\n0.471520 0.169438 0.888330 N\n0.028480 0.669438 0.611670 N\n0.528480 0.830562 0.388330 N\n0.971520 0.330562 0.111670 N\n",
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"elements": [
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"I",
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],
"chemical_system": "Au-I-N",
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"density_atomic": 0.025710776245890313,
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"volume_molar": 23.422632994064493,
"formula_full": "Au8 I40 N8",
"formula_reduced": "AuI5N",
"formula_anonymous": "ABC5",
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"updated_at": "2021-11-28T01:34:52.387000Z",
"spacegroup": 62
},
{
"id": "mp-1026508",
"created_at": "2022-09-04T14:40:18.776387Z",
"structure_string": "Ba1 Mg14 Ga1\n1.0\n6.568935 0.000000 0.000000\n-3.284467 5.688864 0.000000\n0.000000 -0.000000 10.598780\nBa Mg Ga\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ba\n0.178605 0.839302 0.125000 Mg\n0.161900 0.830950 0.625000 Mg\n0.660698 0.321395 0.125000 Mg\n0.669050 0.338100 0.625000 Mg\n0.660698 0.839302 0.125000 Mg\n0.669050 0.830950 0.625000 Mg\n0.336833 0.163167 0.390632 Mg\n0.336833 0.163167 0.859368 Mg\n0.336833 0.673666 0.390632 Mg\n0.336833 0.673666 0.859368 Mg\n0.826334 0.163167 0.390632 Mg\n0.826334 0.163167 0.859368 Mg\n0.833333 0.666667 0.369394 Mg\n0.833333 0.666667 0.880606 Mg\n0.166667 0.333333 0.625000 Ga\n",
"nsites": 16,
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"elements": [
"Ba",
"Mg",
"Ga"
],
"chemical_system": "Ba-Ga-Mg",
"density": 2.294637158920509,
"density_atomic": 0.04039648605984424,
"volume": 396.07405397333935,
"volume_molar": 14.907585652570544,
"formula_full": "Ba1 Mg14 Ga1",
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"formula_anonymous": "ABC14",
"energy": -26.39194114,
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"total_magnetization": 1.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.085000Z",
"spacegroup": 187
},
{
"id": "mp-867213",
"created_at": "2022-09-04T14:40:18.032358Z",
"structure_string": "Er2 Os1 Pd1\n1.0\n0.000000 3.421221 3.421221\n3.421221 0.000000 3.421221\n3.421221 3.421221 0.000000\nEr Os Pd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"Os",
"Pd"
],
"chemical_system": "Er-Os-Pd",
"density": 13.086414937644811,
"density_atomic": 0.04994437793138951,
"volume": 80.08909442209796,
"volume_molar": 12.057694998770119,
"formula_full": "Er2 Os1 Pd1",
"formula_reduced": "Er2OsPd",
"formula_anonymous": "ABC2",
"energy": -27.96412559,
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"total_magnetization": 7.74e-05,
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"updated_at": "2021-11-28T01:34:51.041000Z",
"spacegroup": 225
},
{
"id": "mp-1227762",
"created_at": "2022-09-04T14:40:18.601453Z",
"structure_string": "Ca8 Ho4 Mn12 O36\n1.0\n-7.629025 0.000000 0.000000\n3.717847 8.484194 0.000000\n-0.191523 -3.272302 -10.269967\nCa Ho Mn O\n8 4 12 36\ndirect\n0.553867 0.148625 0.397129 Ca\n0.221706 0.479692 0.729694 Ca\n0.885834 0.812261 0.063528 Ca\n0.114166 0.187739 0.936472 Ca\n0.778294 0.520308 0.270306 Ca\n0.446133 0.851375 0.602871 Ca\n0.713431 0.486901 0.736172 Ca\n0.286569 0.513099 0.263828 Ca\n0.372490 0.817566 0.068649 Ho\n0.039398 0.152851 0.402555 Ho\n0.960602 0.847149 0.597445 Ho\n0.627510 0.182434 0.931351 Ho\n0.000000 0.500000 0.000000 Mn\n0.664012 0.830764 0.332544 Mn\n0.335988 0.169236 0.667456 Mn\n0.500000 0.500000 0.500000 Mn\n0.166165 0.834259 0.833521 Mn\n0.833835 0.165741 0.166479 Mn\n0.500000 0.500000 0.000000 Mn\n0.167317 0.833337 0.334301 Mn\n0.832683 0.166663 0.665699 Mn\n0.666859 0.832597 0.831921 Mn\n0.333141 0.167403 0.168079 Mn\n0.000000 0.500000 0.500000 Mn\n0.748685 0.495421 0.955015 O\n0.419571 0.838099 0.284546 O\n0.081439 0.160179 0.616119 O\n0.448458 0.899440 0.853467 O\n0.112175 0.224819 0.183596 O\n0.781790 0.566064 0.514714 O\n0.580429 0.161901 0.715454 O\n0.251315 0.504579 0.044985 O\n0.918561 0.839821 0.383881 O\n0.887825 0.775181 0.816404 O\n0.551542 0.100560 0.146533 O\n0.218210 0.433936 0.485286 O\n0.801871 0.032606 0.981963 O\n0.476393 0.359033 0.319040 O\n0.134846 0.699450 0.650541 O\n0.384424 0.360168 0.820375 O\n0.065758 0.701293 0.151264 O\n0.729663 0.033374 0.483465 O\n0.523607 0.640967 0.680960 O\n0.198129 0.967394 0.018037 O\n0.865154 0.300550 0.349459 O\n0.934242 0.298707 0.848736 O\n0.615576 0.639832 0.179625 O\n0.270337 0.966626 0.516535 O\n0.435177 0.293495 0.044957 O\n0.097158 0.632453 0.381682 O\n0.769993 0.961274 0.710535 O\n0.902842 0.367547 0.618318 O\n0.564823 0.706505 0.955043 O\n0.230007 0.038726 0.289465 O\n0.462055 0.313620 0.564272 O\n0.133481 0.650222 0.898936 O\n0.800147 0.982439 0.232762 O\n0.866519 0.349778 0.101064 O\n0.537945 0.686380 0.435728 O\n0.199853 0.017561 0.767238 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Ho",
"Mn",
"O"
],
"chemical_system": "Ca-Ho-Mn-O",
"density": 5.534621170684864,
"density_atomic": 0.0902615056420529,
"volume": 664.7351999416012,
"volume_molar": 6.671881570291776,
"formula_full": "Ca8 Ho4 Mn12 O36",
"formula_reduced": "Ca2HoMn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -484.39574223,
"energy_per_atom": -8.0732623705,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:54.116000Z",
"spacegroup": 2
},
{
"id": "mp-774670",
"created_at": "2022-09-04T14:40:18.602453Z",
"structure_string": "Li4 Mn3 Cu3 Sn2 O16\n1.0\n5.956068 0.027891 0.046760\n-2.953903 5.107390 0.001253\n0.076450 0.046447 9.682473\nLi Mn Cu Sn O\n4 3 3 2 16\ndirect\n0.340254 0.670021 0.896586 Li\n0.998314 0.999192 0.996509 Li\n0.998594 0.999155 0.492159 Li\n0.673613 0.336631 0.390079 Li\n0.659396 0.829310 0.215343 Mn\n0.830515 0.661306 0.714921 Mn\n0.830123 0.168997 0.714941 Mn\n0.167977 0.828068 0.214191 Cu\n0.168533 0.340306 0.213875 Cu\n0.339296 0.169684 0.715188 Cu\n0.325612 0.662948 0.489256 Sn\n0.656711 0.328391 0.995288 Sn\n0.147332 0.831890 0.599999 O\n0.035593 0.518704 0.339891 O\n0.350769 0.675243 0.107936 O\n0.985234 0.993913 0.305601 O\n0.983733 0.991698 0.808262 O\n0.147803 0.315270 0.600574 O\n0.499392 0.970417 0.339428 O\n0.499058 0.528249 0.340026 O\n0.310235 0.154232 0.096828 O\n0.676913 0.838660 0.606250 O\n0.533849 0.497475 0.837221 O\n0.532778 0.036237 0.837032 O\n0.685346 0.342416 0.610301 O\n0.827124 0.677119 0.099598 O\n0.968507 0.484301 0.830838 O\n0.827393 0.150466 0.099719 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Mn",
"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-Li-Mn-O-Sn",
"density": 4.929250764580679,
"density_atomic": 0.09481460366303239,
"volume": 295.31315765987875,
"volume_molar": 6.351490727528079,
"formula_full": "Li4 Mn3 Cu3 Sn2 O16",
"formula_reduced": "Li4Mn3Cu3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -183.93068815,
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"updated_at": "2021-11-28T01:34:51.870000Z",
"spacegroup": 8
},
{
"id": "mp-21662",
"created_at": "2022-09-04T14:40:18.035782Z",
"structure_string": "Ti12 Fe12 Si24\n1.0\n7.579203 0.000000 0.000000\n0.000000 8.575498 0.000000\n0.000000 0.000000 9.530448\nTi Fe Si\n12 12 24\ndirect\n0.000000 0.167474 0.820286 Ti\n0.238435 0.173945 0.548537 Ti\n0.761565 0.326055 0.048537 Ti\n0.761565 0.673945 0.951463 Ti\n0.761565 0.173945 0.548537 Ti\n0.761565 0.826055 0.451463 Ti\n0.238435 0.673945 0.951463 Ti\n0.238435 0.326055 0.048537 Ti\n0.000000 0.332526 0.320286 Ti\n0.000000 0.667474 0.679714 Ti\n0.000000 0.832526 0.179714 Ti\n0.238435 0.826055 0.451463 Ti\n0.248746 0.089838 0.257347 Fe\n0.248746 0.589838 0.242653 Fe\n0.248746 0.410162 0.757347 Fe\n0.751254 0.089838 0.257347 Fe\n0.751254 0.910162 0.742653 Fe\n0.751254 0.410162 0.757347 Fe\n0.751254 0.589838 0.242653 Fe\n0.248746 0.910162 0.742653 Fe\n0.244065 0.000000 0.000000 Fe\n0.755935 0.500000 0.500000 Fe\n0.755935 0.000000 0.000000 Fe\n0.244065 0.500000 0.500000 Fe\n0.500000 0.039544 0.377959 Si\n0.000000 0.461371 0.880210 Si\n0.000000 0.538629 0.119790 Si\n0.000000 0.961371 0.619790 Si\n0.000000 0.038629 0.380210 Si\n0.000000 0.374206 0.604098 Si\n0.000000 0.625794 0.395902 Si\n0.000000 0.874206 0.895902 Si\n0.500000 0.378070 0.598396 Si\n0.500000 0.621930 0.401604 Si\n0.500000 0.878070 0.901604 Si\n0.500000 0.121930 0.098396 Si\n0.500000 0.460456 0.877959 Si\n0.500000 0.539544 0.122041 Si\n0.500000 0.960456 0.622041 Si\n0.000000 0.125794 0.104098 Si\n0.344602 0.338520 0.318675 Si\n0.655398 0.838520 0.181325 Si\n0.344602 0.838520 0.181325 Si\n0.655398 0.161480 0.818675 Si\n0.655398 0.661480 0.681325 Si\n0.655398 0.338520 0.318675 Si\n0.344602 0.161480 0.818675 Si\n0.344602 0.661480 0.681325 Si\n",
"nsites": 48,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-Si-Ti",
"density": 5.143235694295727,
"density_atomic": 0.07748988778946832,
"volume": 619.435662759131,
"volume_molar": 7.771518235207035,
"formula_full": "Ti12 Fe12 Si24",
"formula_reduced": "TiFeSi2",
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"energy": -357.56188187,
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"updated_at": "2021-11-28T01:34:55.816000Z",
"spacegroup": 55
},
{
"id": "mp-758568",
"created_at": "2022-09-04T14:40:17.777602Z",
"structure_string": "Li4 Mn8 C8 O32\n1.0\n9.302776 0.000000 0.000000\n0.000000 6.387425 0.000000\n0.000000 3.228318 9.238629\nLi Mn C O\n4 8 8 32\ndirect\n0.102128 0.224968 0.315523 Li\n0.397872 0.224968 0.815523 Li\n0.602128 0.775032 0.184477 Li\n0.897872 0.775032 0.684477 Li\n0.123102 0.404278 0.944499 Mn\n0.116754 0.907700 0.932428 Mn\n0.376898 0.404278 0.444499 Mn\n0.383246 0.907700 0.432428 Mn\n0.623102 0.595722 0.555501 Mn\n0.616754 0.092300 0.567572 Mn\n0.876898 0.595722 0.055501 Mn\n0.883246 0.092300 0.067572 Mn\n0.162684 0.555068 0.632757 C\n0.160455 0.064817 0.636244 C\n0.339545 0.064817 0.136244 C\n0.337316 0.555068 0.132757 C\n0.662684 0.444932 0.867243 C\n0.660455 0.935183 0.863756 C\n0.837316 0.444932 0.367243 C\n0.839545 0.935183 0.363756 C\n0.996054 0.809103 0.101818 O\n0.000056 0.336860 0.114461 O\n0.029791 0.035286 0.632027 O\n0.032942 0.589924 0.618220 O\n0.250326 0.604490 0.515189 O\n0.238793 0.139829 0.513312 O\n0.234277 0.021109 0.756857 O\n0.230023 0.476055 0.758042 O\n0.265723 0.021109 0.256857 O\n0.269977 0.476055 0.258042 O\n0.261207 0.139829 0.013312 O\n0.249674 0.604490 0.015189 O\n0.467058 0.589924 0.118220 O\n0.470209 0.035286 0.132027 O\n0.499944 0.336860 0.614461 O\n0.503946 0.809103 0.601818 O\n0.500056 0.663140 0.385539 O\n0.496054 0.190897 0.398182 O\n0.532942 0.410076 0.881780 O\n0.529791 0.964714 0.867973 O\n0.750326 0.395510 0.984811 O\n0.738793 0.860171 0.986688 O\n0.730023 0.523945 0.741958 O\n0.734277 0.978891 0.743143 O\n0.765723 0.978891 0.243143 O\n0.769977 0.523945 0.241958 O\n0.749674 0.395510 0.484811 O\n0.761207 0.860171 0.486688 O\n0.970209 0.964714 0.367973 O\n0.967058 0.410076 0.381780 O\n0.999944 0.663140 0.885539 O\n0.003946 0.190897 0.898182 O\n",
"nsites": 52,
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"elements": [
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"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 3.252721476309869,
"density_atomic": 0.09472343502496676,
"volume": 548.9665781893792,
"volume_molar": 6.35760385844613,
"formula_full": "Li4 Mn8 C8 O32",
"formula_reduced": "LiMn2(CO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -410.45428745,
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"updated_at": "2021-11-28T01:34:51.079000Z",
"spacegroup": 14
},
{
"id": "mp-1018652",
"created_at": "2022-09-04T14:40:18.613249Z",
"structure_string": "K2 Cd2 Sb2\n1.0\n4.852242 0.000000 0.000000\n0.000000 4.852242 0.000000\n0.000000 0.000000 8.408167\nK Cd Sb\n2 2 2\ndirect\n0.000000 0.500000 0.342812 K\n0.500000 0.000000 0.657188 K\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.788254 Sb\n0.500000 0.000000 0.211746 Sb\n",
"nsites": 6,
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"elements": [
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"Cd",
"Sb"
],
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"density": 4.5844126601630215,
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"volume": 197.9640062927054,
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