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{
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"results": [
{
"id": "mp-1302404",
"created_at": "2022-09-04T14:45:52.824448Z",
"structure_string": "Li8 Si4 Ni4 O16\n1.0\n-0.148601 5.291910 -0.078897\n0.191860 -0.085294 12.566798\n5.291498 -0.097725 0.031644\nLi Si Ni O\n8 4 4 16\ndirect\n0.182455 0.375239 0.178274 Li\n0.178629 0.874970 0.182434 Li\n0.816294 0.124906 0.816315 Li\n0.818254 0.624909 0.817349 Li\n0.689047 0.245928 0.311513 Li\n0.687805 0.745177 0.315984 Li\n0.316307 0.504822 0.687402 Li\n0.311898 0.004052 0.688802 Li\n0.176324 0.125041 0.176035 Si\n0.177435 0.625085 0.177172 Si\n0.825471 0.375102 0.820814 Si\n0.821409 0.874741 0.825218 Si\n0.677523 0.494750 0.316883 Ni\n0.317918 0.755365 0.677439 Ni\n0.674752 0.995330 0.320185 Ni\n0.320170 0.254654 0.674411 Ni\n0.795851 0.373121 0.130403 O\n0.792062 0.872988 0.134863 O\n0.866731 0.122052 0.209711 O\n0.867813 0.622081 0.210387 O\n0.134913 0.376999 0.791371 O\n0.130815 0.876857 0.795340 O\n0.209827 0.127887 0.866271 O\n0.210893 0.627965 0.867466 O\n0.303082 0.017334 0.307545 O\n0.305795 0.517290 0.306385 O\n0.307668 0.232892 0.302507 O\n0.306588 0.733017 0.305519 O\n0.696828 0.483532 0.694222 O\n0.692360 0.982980 0.697528 O\n0.697603 0.266737 0.692133 O\n0.695075 0.766204 0.696524 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 3.1101700584570398,
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"volume": 351.64877387238573,
"volume_molar": 6.617745044815366,
"formula_full": "Li8 Si4 Ni4 O16",
"formula_reduced": "Li2SiNiO4",
"formula_anonymous": "ABC2D4",
"energy": -217.12786443,
"energy_per_atom": -6.7852457634375,
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"total_magnetization": 2.84e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.977000Z",
"spacegroup": 5
},
{
"id": "mp-1018661",
"created_at": "2022-09-04T14:45:52.871525Z",
"structure_string": "Ce2 Pb2 Au2\n1.0\n2.473014 -4.283385 0.000000\n2.473014 4.283385 0.000000\n0.000000 0.000000 7.475913\nCe Pb Au\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
"nsites": 6,
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"elements": [
"Ce",
"Pb",
"Au"
],
"chemical_system": "Au-Ce-Pb",
"density": 11.41288912892461,
"density_atomic": 0.037882909770205815,
"volume": 158.3827651148087,
"volume_molar": 15.896721757989926,
"formula_full": "Ce2 Pb2 Au2",
"formula_reduced": "CePbAu",
"formula_anonymous": "ABC",
"energy": -28.82933932,
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"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.639000Z",
"spacegroup": 194
},
{
"id": "mp-771770",
"created_at": "2022-09-04T14:45:42.897651Z",
"structure_string": "Li4 Fe6 P6 O24\n1.0\n4.484954 7.230502 0.000000\n-4.484954 7.230502 0.000000\n0.000000 4.290325 7.185573\nLi Fe P O\n4 6 6 24\ndirect\n0.356505 0.643495 0.500000 Li\n0.655837 0.344163 0.000000 Li\n0.250375 0.152651 0.596864 Li\n0.847349 0.749625 0.403136 Li\n0.501533 0.004112 0.243019 Fe\n0.142833 0.646363 0.895578 Fe\n0.655689 0.152542 0.401145 Fe\n0.995888 0.498467 0.756981 Fe\n0.353637 0.857167 0.104422 Fe\n0.847458 0.344311 0.598855 Fe\n0.751776 0.558626 0.188909 P\n0.441374 0.248224 0.811091 P\n0.058484 0.941516 0.500000 P\n0.956938 0.043062 0.000000 P\n0.540819 0.747798 0.699118 P\n0.252202 0.459181 0.300882 P\n0.597255 0.310333 0.785690 O\n0.032025 0.096594 0.564742 O\n0.817605 0.528383 0.347704 O\n0.589066 0.745066 0.185975 O\n0.689667 0.402745 0.214310 O\n0.905024 0.578086 0.995929 O\n0.421914 0.094976 0.004071 O\n0.254934 0.410934 0.814025 O\n0.110484 0.998858 0.075748 O\n0.083251 0.744638 0.649082 O\n0.761200 0.062318 0.149379 O\n0.481934 0.814829 0.864418 O\n0.471617 0.182395 0.652296 O\n0.255362 0.916749 0.350918 O\n0.937682 0.238800 0.850621 O\n0.903406 0.967975 0.435258 O\n0.735317 0.597881 0.690179 O\n0.566097 0.899403 0.504034 O\n0.100597 0.433903 0.495966 O\n0.320206 0.608777 0.282026 O\n0.402119 0.264683 0.309821 O\n0.185171 0.518066 0.135582 O\n0.001142 0.889516 0.924252 O\n0.391223 0.679794 0.717974 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.323193385846557,
"density_atomic": 0.08583059954611276,
"volume": 466.0342606427895,
"volume_molar": 7.016309791433516,
"formula_full": "Li4 Fe6 P6 O24",
"formula_reduced": "Li2Fe3(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -304.70218978,
"energy_per_atom": -7.6175547445000005,
"energy_above_hull": null,
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"energy_uncorrected": -274.67818978,
"band_gap": 1.0999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.9999735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.500000Z",
"spacegroup": 5
},
{
"id": "mp-569850",
"created_at": "2022-09-04T14:45:42.903775Z",
"structure_string": "Ce2 Br6\n1.0\n4.087504 -7.079764 0.000000\n4.087504 7.079764 0.000000\n0.000000 0.000000 4.357002\nCe Br\n2 6\ndirect\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.250000 Ce\n0.910805 0.610302 0.250000 Br\n0.089195 0.389698 0.750000 Br\n0.610302 0.699497 0.750000 Br\n0.389698 0.300503 0.250000 Br\n0.300503 0.910805 0.750000 Br\n0.699497 0.089195 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"Br"
],
"chemical_system": "Br-Ce",
"density": 5.002318537430951,
"density_atomic": 0.03172453465166018,
"volume": 252.17075956640863,
"volume_molar": 18.982597620812868,
"formula_full": "Ce2 Br6",
"formula_reduced": "CeBr3",
"formula_anonymous": "AB3",
"energy": -39.78974003,
"energy_per_atom": -4.97371750375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -36.58574003,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.232000Z",
"spacegroup": 176
},
{
"id": "mp-1201699",
"created_at": "2022-09-04T14:45:55.851625Z",
"structure_string": "Na8 Mn4 P4 O14 F12\n1.0\n7.917073 0.000000 0.000000\n0.000000 8.268741 0.000000\n-6.783565 0.000000 8.207608\nNa Mn P O F\n8 4 4 14 12\ndirect\n0.500000 0.274606 0.250000 Na\n0.500000 0.725394 0.750000 Na\n0.000000 0.250605 0.750000 Na\n0.000000 0.749395 0.250000 Na\n0.500000 0.183418 0.750000 Na\n0.500000 0.816582 0.250000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.768424 0.138102 0.133555 P\n0.231576 0.861898 0.866445 P\n0.231576 0.138102 0.366445 P\n0.768424 0.861898 0.633555 P\n0.813472 0.993394 0.063554 O\n0.186528 0.006606 0.936446 O\n0.186528 0.993394 0.436446 O\n0.813472 0.006606 0.563554 O\n0.000000 0.237949 0.250000 O\n0.000000 0.762051 0.750000 O\n0.721450 0.921686 0.744629 O\n0.278550 0.078314 0.255371 O\n0.278550 0.921686 0.755371 O\n0.721450 0.078314 0.244629 O\n0.599500 0.253472 0.000529 O\n0.400500 0.746528 0.999471 O\n0.400500 0.253472 0.499471 O\n0.599500 0.746528 0.500529 O\n0.677283 0.492453 0.228420 F\n0.322717 0.507547 0.771580 F\n0.322717 0.492453 0.271580 F\n0.677283 0.507547 0.728420 F\n0.909085 0.214327 0.920353 F\n0.090915 0.785673 0.079647 F\n0.090915 0.214327 0.579647 F\n0.909085 0.785673 0.420353 F\n0.260604 0.408672 0.979489 F\n0.739396 0.591328 0.020511 F\n0.739396 0.408672 0.520511 F\n0.260604 0.591328 0.479489 F\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Mn-Na-O-P",
"density": 3.027259579701984,
"density_atomic": 0.07816793624337327,
"volume": 537.3047059760462,
"volume_molar": 7.704106119995628,
"formula_full": "Na8 Mn4 P4 O14 F12",
"formula_reduced": "Na4Mn2P2O7F6",
"formula_anonymous": "A2B2C4D6E7",
"energy": -276.41197174,
"energy_per_atom": -6.581237422380953,
"energy_above_hull": null,
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"energy_uncorrected": -254.57797174,
"band_gap": 1.5858,
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"updated_at": "2021-11-28T01:37:12.120000Z",
"spacegroup": 13
},
{
"id": "mp-1264530",
"created_at": "2022-09-04T14:45:38.298201Z",
"structure_string": "Si2 Tc1 Rh1\n1.0\n-7.851646 0.000000 -4.533149\n-6.977256 0.005096 3.018664\n-4.945370 5.752140 -0.500668\nSi Tc Rh\n2 1 1\ndirect\n0.746316 0.000000 0.000000 Si\n0.253684 0.000000 0.000000 Si\n0.000000 0.000000 0.000000 Tc\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"Tc",
"Rh"
],
"chemical_system": "Rh-Si-Tc",
"density": 1.341672807993299,
"density_atomic": 0.012571732548704041,
"volume": 318.17412472812595,
"volume_molar": 47.90223413256428,
"formula_full": "Si2 Tc1 Rh1",
"formula_reduced": "Si2TcRh",
"formula_anonymous": "ABC2",
"energy": -18.653457,
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"updated_at": "2021-11-28T01:37:07.800000Z",
"spacegroup": 71
},
{
"id": "mp-1223304",
"created_at": "2022-09-04T14:45:38.322568Z",
"structure_string": "Mg2 Al16 Fe6 Si20 O73\n1.0\n-8.718908 -4.947230 0.001253\n-0.002601 9.896652 9.426551\n-0.001933 9.900255 -9.430333\nMg Al Fe Si O\n2 16 6 20 73\ndirect\n0.325288 0.206327 0.456470 Mg\n0.674813 0.293772 0.043699 Mg\n0.500287 0.624633 0.875210 Al\n0.499908 0.124864 0.375092 Al\n0.499697 0.374802 0.624572 Al\n0.499762 0.874999 0.124540 Al\n0.500478 0.375316 0.124853 Al\n0.500167 0.875072 0.625049 Al\n0.500123 0.125545 0.875330 Al\n0.500411 0.624709 0.375043 Al\n0.098727 0.928368 0.427833 Al\n0.098653 0.427728 0.927941 Al\n0.901271 0.571777 0.072130 Al\n0.901420 0.072233 0.572199 Al\n0.901229 0.628578 0.628533 Al\n0.901060 0.129055 0.128526 Al\n0.098737 0.371003 0.371468 Al\n0.098876 0.871430 0.871474 Al\n0.676275 0.043677 0.294065 Fe\n0.675426 0.543318 0.793724 Fe\n0.324149 0.705829 0.955601 Fe\n0.323306 0.455919 0.205779 Fe\n0.325910 0.956405 0.706237 Fe\n0.673720 0.793503 0.543447 Fe\n0.381051 0.384586 0.885307 Si\n0.380466 0.884824 0.384873 Si\n0.618720 0.115310 0.614710 Si\n0.619783 0.615190 0.115083 Si\n0.618936 0.444215 0.444768 Si\n0.619258 0.944608 0.944444 Si\n0.381304 0.055890 0.055353 Si\n0.380446 0.555334 0.555408 Si\n0.001056 0.125216 0.375328 Si\n0.999882 0.624950 0.875066 Si\n0.000045 0.875025 0.625107 Si\n0.998915 0.374793 0.124733 Si\n0.729725 0.299481 0.800205 Si\n0.729836 0.799597 0.299720 Si\n0.270442 0.200464 0.699970 Si\n0.269920 0.700226 0.200248 Si\n0.270893 0.184809 0.185511 Si\n0.270153 0.684898 0.684745 Si\n0.729348 0.815178 0.815108 Si\n0.729755 0.315446 0.314690 Si\n0.123987 0.247561 0.398891 O\n0.120908 0.747579 0.898519 O\n0.878230 0.601823 0.752447 O\n0.879171 0.101972 0.252706 O\n0.879102 0.588230 0.937233 O\n0.879369 0.088156 0.437117 O\n0.124029 0.064329 0.413088 O\n0.121522 0.563162 0.912461 O\n0.876013 0.252390 0.101098 O\n0.878443 0.752580 0.601185 O\n0.121253 0.898671 0.747498 O\n0.120609 0.398145 0.247326 O\n0.121966 0.912168 0.563532 O\n0.120678 0.411976 0.062996 O\n0.875957 0.435650 0.086892 O\n0.878119 0.936539 0.587760 O\n0.326452 0.293013 0.792758 O\n0.326525 0.792714 0.293101 O\n0.673441 0.207058 0.707112 O\n0.673658 0.707296 0.206967 O\n0.673535 0.379612 0.379671 O\n0.673256 0.879760 0.879613 O\n0.326910 0.120633 0.120496 O\n0.326310 0.620203 0.620297 O\n0.241033 0.902743 0.403110 O\n0.241472 0.402801 0.903084 O\n0.759223 0.597082 0.097216 O\n0.758383 0.097171 0.596848 O\n0.758721 0.531990 0.532528 O\n0.758441 0.032563 0.032286 O\n0.241815 0.968055 0.967443 O\n0.240974 0.467748 0.467505 O\n0.653392 0.689363 0.831292 O\n0.653184 0.189112 0.330870 O\n0.346856 0.169644 0.311868 O\n0.347405 0.669362 0.811048 O\n0.346657 0.253713 0.611491 O\n0.346820 0.754327 0.112637 O\n0.652387 0.387110 0.745559 O\n0.652633 0.887594 0.245702 O\n0.347019 0.810514 0.668425 O\n0.347037 0.311208 0.169309 O\n0.653167 0.330303 0.188188 O\n0.652916 0.831531 0.689622 O\n0.653465 0.246367 0.888577 O\n0.652712 0.744873 0.386701 O\n0.347258 0.113198 0.755206 O\n0.346936 0.612144 0.254185 O\n0.488456 0.498860 0.640297 O\n0.488159 0.998823 0.140315 O\n0.508798 0.357826 0.499728 O\n0.511494 0.859355 0.000721 O\n0.508711 0.146394 0.504519 O\n0.511793 0.646342 0.004725 O\n0.488839 0.494901 0.853625 O\n0.488260 0.995101 0.353642 O\n0.510671 0.001044 0.858932 O\n0.511890 0.501032 0.359702 O\n0.491443 0.142077 0.000369 O\n0.489106 0.641097 0.499165 O\n0.491230 0.353441 0.995429 O\n0.489063 0.853532 0.495387 O\n0.511003 0.004638 0.646222 O\n0.512019 0.504834 0.146398 O\n0.088153 0.147594 0.647591 O\n0.088040 0.647326 0.147726 O\n0.911823 0.352450 0.852252 O\n0.912018 0.852581 0.352561 O\n0.911957 0.353504 0.353598 O\n0.911577 0.853068 0.852909 O\n0.088509 0.147156 0.147080 O\n0.088022 0.646404 0.646474 O\n0.999995 0.999980 0.999974 O\n",
"nsites": 117,
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"Fe",
"Si",
"O"
],
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"volume": 1627.630387152039,
"volume_molar": 8.377623330498183,
"formula_full": "Mg2 Al16 Fe6 Si20 O73",
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"energy": -947.35711644,
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"spacegroup": 1
},
{
"id": "mp-1395540",
"created_at": "2022-09-04T14:45:42.911687Z",
"structure_string": "Ca1 W1 F6\n1.0\n5.326642 -2.869056 0.000000\n5.326642 2.869056 0.000000\n3.781300 0.000000 4.722962\nCa W F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 W\n0.673784 0.858195 0.228690 F\n0.858195 0.228690 0.673784 F\n0.771310 0.326216 0.141805 F\n0.141805 0.771310 0.326216 F\n0.326216 0.141805 0.771310 F\n0.228690 0.673784 0.858195 F\n",
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"formula_full": "Ca1 W1 F6",
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{
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{
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"structure_string": "Mn28 Si32 Mo16\n1.0\n0.000000 -4.858794 0.000000\n-12.823050 0.000000 0.000000\n0.000000 0.000000 -15.359256\nMn Si Mo\n28 32 16\ndirect\n0.750000 0.189922 0.250896 Mn\n0.750000 0.689922 0.249104 Mn\n0.250000 0.810078 0.749104 Mn\n0.250000 0.310078 0.750896 Mn\n0.010229 0.136381 0.822530 Mn\n0.489771 0.636381 0.677470 Mn\n0.510229 0.863619 0.177470 Mn\n0.989771 0.363619 0.322530 Mn\n0.989771 0.863619 0.177470 Mn\n0.510229 0.363619 0.322530 Mn\n0.489771 0.136381 0.822530 Mn\n0.010229 0.636381 0.677470 Mn\n0.750000 0.365347 0.154691 Mn\n0.750000 0.865347 0.345309 Mn\n0.250000 0.634653 0.845309 Mn\n0.250000 0.134653 0.654691 Mn\n0.995628 0.439497 0.879470 Mn\n0.504372 0.939497 0.620530 Mn\n0.495628 0.560503 0.120530 Mn\n0.004372 0.060503 0.379470 Mn\n0.004372 0.560503 0.120530 Mn\n0.495628 0.060503 0.379470 Mn\n0.504372 0.439497 0.879470 Mn\n0.995628 0.939497 0.620530 Mn\n0.750000 0.373132 0.497224 Mn\n0.750000 0.873132 0.002776 Mn\n0.250000 0.626868 0.502776 Mn\n0.250000 0.126868 0.997224 Mn\n0.750000 0.448012 0.018195 Si\n0.750000 0.948012 0.481805 Si\n0.250000 0.551988 0.981805 Si\n0.250000 0.051988 0.518195 Si\n0.750000 0.088167 0.697797 Si\n0.750000 0.588167 0.802203 Si\n0.250000 0.911833 0.302203 Si\n0.250000 0.411833 0.197797 Si\n0.750000 0.225771 0.397689 Si\n0.750000 0.725771 0.102311 Si\n0.250000 0.774229 0.602311 Si\n0.250000 0.274229 0.897689 Si\n0.750000 0.055063 0.934439 Si\n0.750000 0.555063 0.565561 Si\n0.250000 0.944937 0.065561 Si\n0.250000 0.444937 0.434439 Si\n0.750000 0.004444 0.251649 Si\n0.750000 0.504444 0.248351 Si\n0.250000 0.995556 0.748351 Si\n0.250000 0.495556 0.751649 Si\n0.997512 0.282682 0.620858 Si\n0.502488 0.782682 0.879142 Si\n0.497512 0.717318 0.379142 Si\n0.002488 0.217318 0.120858 Si\n0.002488 0.717318 0.379142 Si\n0.497512 0.217318 0.120858 Si\n0.502488 0.282682 0.620858 Si\n0.997512 0.782682 0.879142 Si\n0.750000 0.291812 0.805561 Si\n0.750000 0.791812 0.694439 Si\n0.250000 0.708188 0.194439 Si\n0.250000 0.208188 0.305561 Si\n0.750000 0.432612 0.696290 Mo\n0.750000 0.932612 0.803710 Mo\n0.250000 0.567388 0.303710 Mo\n0.250000 0.067388 0.196290 Mo\n0.750000 0.133588 0.541897 Mo\n0.750000 0.633588 0.958103 Mo\n0.250000 0.866412 0.458103 Mo\n0.250000 0.366412 0.041897 Mo\n0.750000 0.253918 0.973609 Mo\n0.750000 0.753918 0.526391 Mo\n0.250000 0.746082 0.026391 Mo\n0.250000 0.246082 0.473609 Mo\n0.750000 0.043707 0.092804 Mo\n0.750000 0.543707 0.407196 Mo\n0.250000 0.956293 0.907196 Mo\n0.250000 0.456293 0.592804 Mo\n",
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{
"id": "mp-1199524",
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"structure_string": "Mn4 C8 O24\n1.0\n5.279294 0.000000 0.000000\n0.000000 6.138274 0.000000\n0.000000 0.000000 13.683865\nMn C O\n4 8 24\ndirect\n0.940682 0.319307 0.831152 Mn\n0.059318 0.819307 0.668848 Mn\n0.440682 0.180693 0.168848 Mn\n0.559318 0.680693 0.331152 Mn\n0.906739 0.796584 0.881540 C\n0.093261 0.296584 0.618460 C\n0.406739 0.703416 0.118460 C\n0.593261 0.203416 0.381540 C\n0.872938 0.652413 0.975159 C\n0.127062 0.152413 0.524841 C\n0.372938 0.847587 0.024841 C\n0.627062 0.347587 0.475159 C\n0.956312 0.686527 0.802229 O\n0.043688 0.186527 0.697771 O\n0.456312 0.813473 0.197771 O\n0.543688 0.313473 0.302229 O\n0.860590 0.446210 0.959918 O\n0.139410 0.946210 0.540082 O\n0.360590 0.053790 0.040082 O\n0.639410 0.553790 0.459918 O\n0.862784 0.738665 0.056772 O\n0.137216 0.238665 0.443228 O\n0.362784 0.761335 0.943228 O\n0.637216 0.261335 0.556772 O\n0.884270 0.997428 0.887090 O\n0.115730 0.497428 0.612910 O\n0.384270 0.502572 0.112910 O\n0.615730 0.002572 0.387090 O\n0.363399 0.329854 0.864475 O\n0.636601 0.829854 0.635525 O\n0.863399 0.170146 0.135525 O\n0.136601 0.670146 0.364475 O\n0.524166 0.350547 0.794978 O\n0.475834 0.850547 0.705022 O\n0.024166 0.149453 0.205022 O\n0.975834 0.649453 0.294978 O\n",
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]
}