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{
"id": "mp-754661",
"created_at": "2022-09-04T14:40:30.028627Z",
"structure_string": "I4 N4 O12\n1.0\n4.342469 0.000000 0.000000\n0.000000 7.422848 0.000000\n0.000000 0.000000 12.096245\nI N O\n4 4 12\ndirect\n0.245356 0.971063 0.785545 I\n0.254644 0.028937 0.285545 I\n0.745356 0.528937 0.214455 I\n0.754644 0.471063 0.714455 I\n0.160732 0.985391 0.537825 N\n0.339268 0.014609 0.037825 N\n0.660732 0.514609 0.462175 N\n0.839268 0.485391 0.962175 N\n0.034393 0.935320 0.445196 O\n0.041843 0.898897 0.622719 O\n0.135912 0.902785 0.045751 O\n0.364088 0.097215 0.545751 O\n0.458157 0.101103 0.122719 O\n0.465607 0.064680 0.945196 O\n0.534393 0.564680 0.554804 O\n0.541843 0.601103 0.377281 O\n0.635912 0.597215 0.954249 O\n0.864088 0.402785 0.454249 O\n0.958157 0.398897 0.877281 O\n0.965607 0.435320 0.054804 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "I-N-O",
"density": 3.218138415931831,
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"volume": 389.90415996878465,
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"formula_full": "I4 N4 O12",
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"spacegroup": 19
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{
"id": "mp-4903",
"created_at": "2022-09-04T14:40:30.249655Z",
"structure_string": "Tm1 Cu2 Si2\n1.0\n-1.965046 1.965046 5.000236\n1.965046 -1.965046 5.000236\n1.965046 1.965046 -5.000236\nTm Cu Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.616276 0.616276 0.000000 Si\n0.383724 0.383724 0.000000 Si\n",
"nsites": 5,
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"elements": [
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"Cu",
"Si"
],
"chemical_system": "Cu-Si-Tm",
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"volume": 77.23176080937833,
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"formula_full": "Tm1 Cu2 Si2",
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"total_magnetization": 1.72e-05,
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"updated_at": "2021-11-28T01:35:03.827000Z",
"spacegroup": 139
},
{
"id": "mp-1026762",
"created_at": "2022-09-04T14:40:29.983191Z",
"structure_string": "La1 Mg14 Ga1\n1.0\n6.581977 0.124286 0.000000\n-3.183353 5.513729 0.000000\n0.000000 0.000000 10.353472\nLa Mg Ga\n1 14 1\ndirect\n0.144247 0.322123 0.125000 La\n0.166239 0.333119 0.625000 Mg\n0.159536 0.829767 0.625000 Mg\n0.640302 0.312685 0.125000 Mg\n0.666658 0.339158 0.625000 Mg\n0.640302 0.827615 0.125000 Mg\n0.666658 0.827498 0.625000 Mg\n0.339297 0.166133 0.382850 Mg\n0.339297 0.166133 0.867150 Mg\n0.339297 0.673165 0.382850 Mg\n0.339297 0.673165 0.867150 Mg\n0.828103 0.164052 0.387981 Mg\n0.828103 0.164052 0.862019 Mg\n0.849159 0.674580 0.356112 Mg\n0.849159 0.674580 0.893888 Mg\n0.204348 0.852174 0.125000 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"Ga"
],
"chemical_system": "Ga-La-Mg",
"density": 2.3996299938818337,
"density_atomic": 0.04212337367256504,
"volume": 379.83662287764014,
"volume_molar": 14.296435054826157,
"formula_full": "La1 Mg14 Ga1",
"formula_reduced": "LaMg14Ga",
"formula_anonymous": "ABC14",
"energy": -30.81403399,
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"total_magnetization": 6.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.557000Z",
"spacegroup": 38
},
{
"id": "mp-641353",
"created_at": "2022-09-04T14:40:29.986008Z",
"structure_string": "Li18 Mn36 O72\n1.0\n0.000000 12.392239 12.441644\n4.330658 0.000000 12.441644\n4.330658 12.392239 0.000000\nLi Mn O\n18 36 72\ndirect\n0.835038 0.835038 0.164962 Li\n0.164962 0.164962 0.835038 Li\n0.418685 0.744766 0.748581 Li\n0.831315 0.505234 0.501419 Li\n0.748581 0.087967 0.418685 Li\n0.418730 0.081270 0.418730 Li\n0.168730 0.831270 0.168730 Li\n0.750000 0.750000 0.750000 Li\n0.085038 0.085038 0.414962 Li\n0.831270 0.168730 0.831270 Li\n0.081270 0.418730 0.081270 Li\n0.505234 0.831315 0.162033 Li\n0.162033 0.501419 0.505234 Li\n0.414962 0.414962 0.085038 Li\n0.744766 0.418685 0.087967 Li\n0.087967 0.748581 0.744766 Li\n0.500000 0.500000 0.500000 Li\n0.501419 0.162033 0.831315 Li\n0.792912 0.952362 0.790464 Mn\n0.628474 0.456721 0.789838 Mn\n0.460162 0.125033 0.621526 Mn\n0.954687 0.460438 0.798208 Mn\n0.464263 0.790464 0.952362 Mn\n0.460438 0.954687 0.786666 Mn\n0.125033 0.460162 0.793279 Mn\n0.457088 0.297638 0.459536 Mn\n0.119381 0.461108 0.296571 Mn\n0.456721 0.628474 0.124967 Mn\n0.621526 0.793279 0.460162 Mn\n0.785737 0.459536 0.297638 Mn\n0.952362 0.792912 0.464263 Mn\n0.295313 0.789562 0.451792 Mn\n0.122941 0.296571 0.461108 Mn\n0.790464 0.464263 0.792912 Mn\n0.297638 0.457088 0.785737 Mn\n0.625000 0.125000 0.125000 Mn\n0.798208 0.786666 0.954687 Mn\n0.788892 0.130619 0.127059 Mn\n0.296571 0.122941 0.119381 Mn\n0.461108 0.119381 0.122941 Mn\n0.130619 0.788892 0.953429 Mn\n0.125000 0.125000 0.625000 Mn\n0.953429 0.127059 0.130619 Mn\n0.125000 0.125000 0.125000 Mn\n0.125000 0.625000 0.125000 Mn\n0.127059 0.953429 0.788892 Mn\n0.451792 0.463334 0.295313 Mn\n0.463334 0.451792 0.789562 Mn\n0.793279 0.621526 0.125033 Mn\n0.459536 0.785737 0.457088 Mn\n0.786666 0.798208 0.460438 Mn\n0.789838 0.124967 0.628474 Mn\n0.124967 0.789838 0.456721 Mn\n0.789562 0.295313 0.463334 Mn\n0.058582 0.367509 0.363252 O\n0.232256 0.175454 0.020989 O\n0.856375 0.543019 0.216203 O\n0.388124 0.033330 0.704655 O\n0.379115 0.859426 0.381619 O\n0.556488 0.692093 0.516923 O\n0.861876 0.216670 0.545345 O\n0.870161 0.868381 0.390574 O\n0.865597 0.033797 0.706981 O\n0.012583 0.224963 0.077204 O\n0.210656 0.363252 0.367509 O\n0.736664 0.690935 0.024979 O\n0.020989 0.571300 0.232256 O\n0.702578 0.225021 0.559065 O\n0.859426 0.379115 0.379839 O\n0.693512 0.557907 0.733077 O\n0.039344 0.886748 0.882491 O\n0.571300 0.020989 0.175454 O\n0.678700 0.229011 0.074546 O\n0.390574 0.870885 0.870161 O\n0.557907 0.693512 0.015504 O\n0.719100 0.872020 0.877777 O\n0.872020 0.719100 0.531103 O\n0.175454 0.232256 0.571300 O\n0.868381 0.870161 0.870885 O\n0.237417 0.025037 0.172796 O\n0.033797 0.865597 0.393625 O\n0.886748 0.039344 0.191418 O\n0.690935 0.736664 0.547422 O\n0.074546 0.017744 0.678700 O\n0.384403 0.216203 0.543019 O\n0.077204 0.685250 0.012583 O\n0.216670 0.861876 0.376109 O\n0.033330 0.388124 0.873891 O\n0.234496 0.516923 0.692093 O\n0.025037 0.237417 0.564750 O\n0.224963 0.012583 0.685250 O\n0.530900 0.377980 0.372223 O\n0.870885 0.390574 0.868381 O\n0.377980 0.530900 0.718897 O\n0.559065 0.513336 0.702578 O\n0.393625 0.706981 0.033797 O\n0.531103 0.877777 0.872020 O\n0.172796 0.564750 0.237417 O\n0.692093 0.556488 0.234496 O\n0.372223 0.718897 0.530900 O\n0.685250 0.077204 0.224963 O\n0.704655 0.873891 0.388124 O\n0.516923 0.234496 0.556488 O\n0.024979 0.547422 0.736664 O\n0.216203 0.384403 0.856375 O\n0.543019 0.856375 0.384403 O\n0.513336 0.559065 0.225021 O\n0.873891 0.704655 0.033330 O\n0.381619 0.379839 0.379115 O\n0.706981 0.393625 0.865597 O\n0.564750 0.172796 0.025037 O\n0.882491 0.191418 0.039344 O\n0.015504 0.733077 0.557907 O\n0.379839 0.381619 0.859426 O\n0.547422 0.024979 0.690935 O\n0.718897 0.372223 0.377980 O\n0.733077 0.015504 0.693512 O\n0.363252 0.210656 0.058582 O\n0.191418 0.882491 0.886748 O\n0.877777 0.531103 0.719100 O\n0.225021 0.702578 0.513336 O\n0.367509 0.058582 0.210656 O\n0.229011 0.678700 0.017744 O\n0.545345 0.376109 0.861876 O\n0.376109 0.545345 0.216670 O\n0.017744 0.074546 0.229011 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.047099471078674,
"density_atomic": 0.094353737990458,
"volume": 1335.4001938189497,
"volume_molar": 6.382514236594442,
"formula_full": "Li18 Mn36 O72",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
"energy": -909.03538896,
"energy_per_atom": -7.214566579047619,
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"updated_at": "2021-11-28T01:34:50.860000Z",
"spacegroup": 70
},
{
"id": "mp-28146",
"created_at": "2022-09-04T14:40:29.987011Z",
"structure_string": "Li4 Ga20 O32\n1.0\n8.322542 0.000000 0.000000\n0.000000 8.322542 0.000000\n0.000000 0.000000 8.322542\nLi Ga O\n4 20 32\ndirect\n0.625000 0.625000 0.625000 Li\n0.375000 0.125000 0.875000 Li\n0.875000 0.375000 0.125000 Li\n0.125000 0.875000 0.375000 Li\n0.125000 0.365948 0.884052 Ga\n0.253198 0.253198 0.253198 Ga\n0.003198 0.496802 0.503198 Ga\n0.496802 0.503198 0.003198 Ga\n0.503198 0.003198 0.496802 Ga\n0.753198 0.246802 0.746802 Ga\n0.246802 0.746802 0.753198 Ga\n0.746802 0.753198 0.246802 Ga\n0.996802 0.996802 0.996802 Ga\n0.625000 0.134052 0.115948 Ga\n0.615948 0.875000 0.865948 Ga\n0.634052 0.384052 0.375000 Ga\n0.365948 0.884052 0.125000 Ga\n0.884052 0.125000 0.365948 Ga\n0.115948 0.625000 0.134052 Ga\n0.384052 0.375000 0.634052 Ga\n0.865948 0.615948 0.875000 Ga\n0.134052 0.115948 0.625000 Ga\n0.375000 0.634052 0.384052 Ga\n0.875000 0.865948 0.615948 Ga\n0.872728 0.884219 0.381680 O\n0.131680 0.865781 0.122728 O\n0.631680 0.634219 0.877272 O\n0.865781 0.122728 0.131680 O\n0.134219 0.622728 0.368320 O\n0.122728 0.131680 0.865781 O\n0.377272 0.868320 0.365781 O\n0.381680 0.872728 0.884219 O\n0.881680 0.627272 0.115781 O\n0.618320 0.372728 0.615781 O\n0.627272 0.115781 0.881680 O\n0.615781 0.618320 0.372728 O\n0.115781 0.881680 0.627272 O\n0.113330 0.613330 0.886670 O\n0.884219 0.381680 0.872728 O\n0.372728 0.615781 0.618320 O\n0.127272 0.384219 0.118320 O\n0.384219 0.118320 0.127272 O\n0.877272 0.631680 0.634219 O\n0.622728 0.368320 0.134219 O\n0.386670 0.386670 0.386670 O\n0.136670 0.363330 0.636670 O\n0.636670 0.136670 0.363330 O\n0.363330 0.636670 0.136670 O\n0.613330 0.886670 0.113330 O\n0.886670 0.113330 0.613330 O\n0.634219 0.877272 0.631680 O\n0.863330 0.863330 0.863330 O\n0.118320 0.127272 0.384219 O\n0.868320 0.365781 0.377272 O\n0.368320 0.134219 0.622728 O\n0.365781 0.377272 0.868320 O\n",
"nsites": 56,
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"elements": [
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"O"
],
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"density": 5.571646671357729,
"density_atomic": 0.09714490780727209,
"volume": 576.4584193244552,
"volume_molar": 6.199131684748167,
"formula_full": "Li4 Ga20 O32",
"formula_reduced": "LiGa5O8",
"formula_anonymous": "AB5C8",
"energy": -356.0703203,
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"updated_at": "2021-11-28T01:34:57.734000Z",
"spacegroup": 212
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{
"id": "mp-19175",
"created_at": "2022-09-04T14:40:30.002999Z",
"structure_string": "Mn4 Se8 O20\n1.0\n5.785775 0.083069 -1.623522\n3.279160 6.204419 3.189124\n2.597077 -5.972802 8.949648\nMn Se O\n4 8 20\ndirect\n0.250000 0.000000 0.082470 Mn\n0.250000 0.500000 0.417530 Mn\n0.750000 0.500000 0.582470 Mn\n0.750000 0.000000 0.917530 Mn\n0.475094 0.657424 0.860723 Se\n0.975094 0.157424 0.360723 Se\n0.024906 0.342576 0.860723 Se\n0.524906 0.842576 0.360723 Se\n0.524906 0.342576 0.139277 Se\n0.024906 0.842576 0.639277 Se\n0.975094 0.657424 0.139277 Se\n0.475094 0.157424 0.639277 Se\n0.750000 0.500000 0.924603 O\n0.250000 0.000000 0.424603 O\n0.250000 0.500000 0.075397 O\n0.750000 0.000000 0.575397 O\n0.538657 0.688677 0.715518 O\n0.038657 0.188677 0.215518 O\n0.961343 0.311323 0.715518 O\n0.461343 0.811323 0.215518 O\n0.461343 0.311323 0.284482 O\n0.961343 0.811323 0.784482 O\n0.038657 0.688677 0.284482 O\n0.538657 0.188677 0.784482 O\n0.990519 0.849592 0.065493 O\n0.490519 0.349592 0.565493 O\n0.509481 0.150408 0.065493 O\n0.009481 0.650408 0.565493 O\n0.009481 0.150408 0.934507 O\n0.509481 0.650408 0.434507 O\n0.490519 0.849592 0.934507 O\n0.990519 0.349592 0.434507 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Mn-O-Se",
"density": 3.988619225404398,
"density_atomic": 0.06561615196822923,
"volume": 487.68480077122047,
"volume_molar": 9.177832864865145,
"formula_full": "Mn4 Se8 O20",
"formula_reduced": "MnSe2O5",
"formula_anonymous": "AB2C5",
"energy": -211.27036705,
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"spacegroup": 15
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{
"id": "mp-11181",
"created_at": "2022-09-04T14:40:30.639614Z",
"structure_string": "Cs1 Mn2 P2\n1.0\n-1.911306 1.911306 7.398107\n1.911306 -1.911306 7.398107\n1.911306 1.911306 -7.398107\nCs Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.666589 0.666589 0.000000 P\n0.333411 0.333411 0.000000 P\n",
"nsites": 5,
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],
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"density": 4.680819905278737,
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"volume": 108.10382131660828,
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"formula_full": "Cs1 Mn2 P2",
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"formula_anonymous": "AB2C2",
"energy": -32.42852387,
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"updated_at": "2021-11-28T01:35:07.249000Z",
"spacegroup": 139
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{
"id": "mp-978850",
"created_at": "2022-09-04T14:40:30.051458Z",
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